Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556343/Gau-25471.inp" -scrdir="/scratch/webmo-13362/556343/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 25472. 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 24-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) 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=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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; ----------------------------------------------- C8H18OCl(+1) protonated 2-chloro,2-5-hexan-2-ol ----------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 C 4 B8 3 A7 2 D6 0 H 9 B9 4 A8 3 D7 0 H 9 B10 4 A9 3 D8 0 H 9 B11 4 A10 3 D9 0 Cl 4 B12 3 A11 2 D10 0 H 3 B13 2 A12 1 D11 0 H 3 B14 2 A13 1 D12 0 H 2 B15 1 A14 3 D13 0 H 2 B16 1 A15 3 D14 0 C 1 B17 2 A16 3 D15 0 H 18 B18 1 A17 2 D16 0 H 18 B19 1 A18 2 D17 0 H 18 B20 1 A19 2 D18 0 C 1 B21 2 A20 3 D19 0 H 22 B22 1 A21 2 D20 0 H 22 B23 1 A22 2 D21 0 H 22 B24 1 A23 2 D22 0 O 1 B25 2 A24 3 D23 0 H 26 B26 1 A25 2 D24 0 H 26 B27 1 A26 2 D25 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.54 B5 1.09 B6 1.09 B7 1.09 B8 1.54 B9 1.09 B10 1.09 B11 1.09 B12 1.76 B13 1.09 B14 1.09 B15 1.09 B16 1.09 B17 1.54 B18 1.09 B19 1.09 B20 1.09 B21 1.54 B22 1.09 B23 1.09 B24 1.09 B25 1.5 B26 1.05 B27 1.05 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 A22 109.47122 A23 109.47122 A24 109.47122 A25 109.47122 A26 109.47122 D1 180. D2 -60. D3 -180. D4 -60. D5 60. D6 180. D7 180. D8 -60. D9 60. D10 60. D11 -60. D12 60. D13 120. D14 -120. D15 180. D16 -180. D17 -60. D18 60. D19 60. D20 180. D21 -60. D22 60. D23 -60. D24 176.41119 D25 -63.58881 26 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(1,18) 1.54 estimate D2E/DX2 ! ! R3 R(1,22) 1.54 estimate D2E/DX2 ! ! R4 R(1,26) 1.5 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,16) 1.09 estimate D2E/DX2 ! ! R7 R(2,17) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,14) 1.09 estimate D2E/DX2 ! ! R10 R(3,15) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.54 estimate D2E/DX2 ! ! R12 R(4,9) 1.54 estimate D2E/DX2 ! ! R13 R(4,13) 1.76 estimate D2E/DX2 ! ! R14 R(5,6) 1.09 estimate D2E/DX2 ! ! R15 R(5,7) 1.09 estimate D2E/DX2 ! ! R16 R(5,8) 1.09 estimate D2E/DX2 ! ! R17 R(9,10) 1.09 estimate D2E/DX2 ! ! R18 R(9,11) 1.09 estimate D2E/DX2 ! ! R19 R(9,12) 1.09 estimate D2E/DX2 ! ! R20 R(18,19) 1.09 estimate D2E/DX2 ! ! R21 R(18,20) 1.09 estimate D2E/DX2 ! ! R22 R(18,21) 1.09 estimate D2E/DX2 ! ! R23 R(22,23) 1.09 estimate D2E/DX2 ! ! R24 R(22,24) 1.09 estimate D2E/DX2 ! ! R25 R(22,25) 1.09 estimate D2E/DX2 ! ! R26 R(26,27) 1.05 estimate D2E/DX2 ! ! R27 R(26,28) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,22) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,26) 109.4712 estimate D2E/DX2 ! ! A4 A(18,1,22) 109.4712 estimate D2E/DX2 ! ! A5 A(18,1,26) 109.4712 estimate D2E/DX2 ! ! A6 A(22,1,26) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,16) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,17) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,16) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,17) 109.4712 estimate D2E/DX2 ! ! A12 A(16,2,17) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,14) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,15) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,14) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,15) 109.4712 estimate D2E/DX2 ! ! A18 A(14,3,15) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A20 A(3,4,9) 109.4712 estimate D2E/DX2 ! ! A21 A(3,4,13) 109.4712 estimate D2E/DX2 ! ! A22 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A23 A(5,4,13) 109.4712 estimate D2E/DX2 ! ! A24 A(9,4,13) 109.4712 estimate D2E/DX2 ! ! A25 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A26 A(4,5,7) 109.4712 estimate D2E/DX2 ! ! A27 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A28 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A29 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A30 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A31 A(4,9,10) 109.4712 estimate D2E/DX2 ! ! A32 A(4,9,11) 109.4712 estimate D2E/DX2 ! ! A33 A(4,9,12) 109.4712 estimate D2E/DX2 ! ! A34 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A35 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A36 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A37 A(1,18,19) 109.4712 estimate D2E/DX2 ! ! A38 A(1,18,20) 109.4712 estimate D2E/DX2 ! ! A39 A(1,18,21) 109.4712 estimate D2E/DX2 ! ! A40 A(19,18,20) 109.4712 estimate D2E/DX2 ! ! A41 A(19,18,21) 109.4712 estimate D2E/DX2 ! ! A42 A(20,18,21) 109.4712 estimate D2E/DX2 ! ! A43 A(1,22,23) 109.4712 estimate D2E/DX2 ! ! A44 A(1,22,24) 109.4712 estimate D2E/DX2 ! ! A45 A(1,22,25) 109.4712 estimate D2E/DX2 ! ! A46 A(23,22,24) 109.4712 estimate D2E/DX2 ! ! A47 A(23,22,25) 109.4712 estimate D2E/DX2 ! ! A48 A(24,22,25) 109.4712 estimate D2E/DX2 ! ! A49 A(1,26,27) 109.4712 estimate D2E/DX2 ! ! A50 A(1,26,28) 109.4712 estimate D2E/DX2 ! ! A51 A(27,26,28) 109.4712 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(18,1,2,16) -60.0 estimate D2E/DX2 ! ! D3 D(18,1,2,17) 60.0 estimate D2E/DX2 ! ! D4 D(22,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(22,1,2,16) 180.0 estimate D2E/DX2 ! ! D6 D(22,1,2,17) -60.0 estimate D2E/DX2 ! ! D7 D(26,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(26,1,2,16) 60.0 estimate D2E/DX2 ! ! D9 D(26,1,2,17) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,18,19) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,18,20) -60.0 estimate D2E/DX2 ! ! D12 D(2,1,18,21) 60.0 estimate D2E/DX2 ! ! D13 D(22,1,18,19) -60.0 estimate D2E/DX2 ! ! D14 D(22,1,18,20) 60.0 estimate D2E/DX2 ! ! D15 D(22,1,18,21) 180.0 estimate D2E/DX2 ! ! D16 D(26,1,18,19) 60.0 estimate D2E/DX2 ! ! D17 D(26,1,18,20) 180.0 estimate D2E/DX2 ! ! D18 D(26,1,18,21) -60.0 estimate D2E/DX2 ! ! D19 D(2,1,22,23) 180.0 estimate D2E/DX2 ! ! D20 D(2,1,22,24) -60.0 estimate D2E/DX2 ! ! D21 D(2,1,22,25) 60.0 estimate D2E/DX2 ! ! D22 D(18,1,22,23) 60.0 estimate D2E/DX2 ! ! D23 D(18,1,22,24) 180.0 estimate D2E/DX2 ! ! D24 D(18,1,22,25) -60.0 estimate D2E/DX2 ! ! D25 D(26,1,22,23) -60.0 estimate D2E/DX2 ! ! D26 D(26,1,22,24) 60.0 estimate D2E/DX2 ! ! D27 D(26,1,22,25) 180.0 estimate D2E/DX2 ! ! D28 D(2,1,26,27) 176.4112 estimate D2E/DX2 ! ! D29 D(2,1,26,28) -63.5888 estimate D2E/DX2 ! ! D30 D(18,1,26,27) -63.5888 estimate D2E/DX2 ! ! D31 D(18,1,26,28) 56.4112 estimate D2E/DX2 ! ! D32 D(22,1,26,27) 56.4112 estimate D2E/DX2 ! ! D33 D(22,1,26,28) 176.4112 estimate D2E/DX2 ! ! D34 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D35 D(1,2,3,14) -60.0 estimate D2E/DX2 ! ! D36 D(1,2,3,15) 60.0 estimate D2E/DX2 ! ! D37 D(16,2,3,4) 60.0 estimate D2E/DX2 ! ! D38 D(16,2,3,14) 180.0 estimate D2E/DX2 ! ! D39 D(16,2,3,15) -60.0 estimate D2E/DX2 ! ! D40 D(17,2,3,4) -60.0 estimate D2E/DX2 ! ! D41 D(17,2,3,14) 60.0 estimate D2E/DX2 ! ! D42 D(17,2,3,15) 180.0 estimate D2E/DX2 ! ! D43 D(2,3,4,5) -60.0 estimate D2E/DX2 ! ! D44 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D45 D(2,3,4,13) 60.0 estimate D2E/DX2 ! ! D46 D(14,3,4,5) 180.0 estimate D2E/DX2 ! ! D47 D(14,3,4,9) 60.0 estimate D2E/DX2 ! ! D48 D(14,3,4,13) -60.0 estimate D2E/DX2 ! ! D49 D(15,3,4,5) 60.0 estimate D2E/DX2 ! ! D50 D(15,3,4,9) -60.0 estimate D2E/DX2 ! ! D51 D(15,3,4,13) 180.0 estimate D2E/DX2 ! ! D52 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D53 D(3,4,5,7) -60.0 estimate D2E/DX2 ! ! D54 D(3,4,5,8) 60.0 estimate D2E/DX2 ! ! D55 D(9,4,5,6) -60.0 estimate D2E/DX2 ! ! D56 D(9,4,5,7) 60.0 estimate D2E/DX2 ! ! D57 D(9,4,5,8) 180.0 estimate D2E/DX2 ! ! D58 D(13,4,5,6) 60.0 estimate D2E/DX2 ! ! D59 D(13,4,5,7) 180.0 estimate D2E/DX2 ! ! D60 D(13,4,5,8) -60.0 estimate D2E/DX2 ! ! D61 D(3,4,9,10) 180.0 estimate D2E/DX2 ! ! D62 D(3,4,9,11) -60.0 estimate D2E/DX2 ! ! D63 D(3,4,9,12) 60.0 estimate D2E/DX2 ! ! D64 D(5,4,9,10) 60.0 estimate D2E/DX2 ! ! D65 D(5,4,9,11) 180.0 estimate D2E/DX2 ! ! D66 D(5,4,9,12) -60.0 estimate D2E/DX2 ! ! D67 D(13,4,9,10) -60.0 estimate D2E/DX2 ! ! D68 D(13,4,9,11) 60.0 estimate D2E/DX2 ! ! D69 D(13,4,9,12) 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= 157 maximum allowed number of steps= 168. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 1.451926 0.000000 3.593333 5 6 0 0.725963 1.257405 4.106667 6 1 0 0.725963 1.257405 5.196667 7 1 0 1.239794 2.147386 3.743333 8 1 0 -0.301699 1.257405 3.743333 9 6 0 2.903852 0.000000 4.106667 10 1 0 2.903852 0.000000 5.196667 11 1 0 3.417683 -0.889981 3.743333 12 1 0 3.417683 0.889981 3.743333 13 17 0 0.622254 -1.437034 4.180000 14 1 0 1.965757 -0.889981 1.690000 15 1 0 1.965757 0.889981 1.690000 16 1 0 -0.513831 0.889981 1.903333 17 1 0 -0.513831 -0.889981 1.903333 18 6 0 -1.451926 0.000000 -0.513333 19 1 0 -1.451926 0.000000 -1.603333 20 1 0 -1.965757 -0.889981 -0.150000 21 1 0 -1.965757 0.889981 -0.150000 22 6 0 0.725963 -1.257405 -0.513333 23 1 0 0.725963 -1.257405 -1.603333 24 1 0 1.753625 -1.257405 -0.150000 25 1 0 0.212132 -2.147386 -0.150000 26 8 0 0.707107 1.224745 -0.500000 27 1 0 0.761095 1.194322 -1.548170 28 1 0 0.177650 2.080945 -0.201511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.875582 2.514809 1.540000 0.000000 5 C 4.355778 2.948875 2.514809 1.540000 0.000000 6 H 5.395687 3.934374 3.462461 2.163046 1.090000 7 H 4.490089 3.317082 2.740870 2.163046 1.090000 8 H 3.960383 2.554754 2.740870 2.163046 1.090000 9 C 5.029619 3.875582 2.514809 1.540000 2.514809 10 H 5.952957 4.669429 3.462461 2.163046 2.740870 11 H 5.146374 4.162607 2.740870 2.163046 3.462461 12 H 5.146374 4.162607 2.740870 2.163046 2.740870 13 Cl 4.463705 3.069506 2.697431 1.760000 2.697431 14 H 2.740870 2.163046 1.090000 2.163046 3.462461 15 H 2.740870 2.163046 1.090000 2.163046 2.740870 16 H 2.163046 1.090000 2.163046 2.740870 2.554754 17 H 2.163046 1.090000 2.163046 2.740870 3.317082 18 C 1.540000 2.514809 3.875582 5.029619 5.260101 19 H 2.163046 3.462461 4.669429 5.952957 6.239260 20 H 2.163046 2.740870 4.162607 5.146374 5.475019 21 H 2.163046 2.740870 4.162607 5.146374 5.049710 22 C 1.540000 2.514809 2.948875 4.355778 5.260101 23 H 2.163046 3.462461 3.934374 5.395687 6.239260 24 H 2.163046 2.740870 2.554754 3.960383 5.049710 25 H 2.163046 2.740870 3.317082 4.490089 5.475019 26 O 1.500000 2.482257 2.928185 4.337065 4.606821 27 H 2.098214 3.397420 3.856744 5.323411 5.655297 28 H 2.098214 2.719329 3.322414 4.511646 4.420323 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 1.779963 1.779963 0.000000 9 C 2.740870 2.740870 3.462461 0.000000 10 H 2.514809 3.080995 3.737486 1.090000 0.000000 11 H 3.737486 3.737486 4.294772 1.090000 1.779963 12 H 3.080996 2.514809 3.737486 1.090000 1.779963 13 Cl 2.881730 3.663345 2.881730 2.697431 2.881730 14 H 4.294772 3.737486 3.737486 2.740870 3.737486 15 H 3.737486 2.514809 3.080996 2.740870 3.737486 16 H 3.538097 2.835819 1.888280 4.162607 4.828941 17 H 4.122426 3.960606 2.835819 4.162607 4.828941 18 C 6.239260 5.475019 4.585117 6.349583 7.181706 19 H 7.250122 6.359518 5.611678 7.181706 8.075444 20 H 6.359518 5.887206 4.747462 6.528734 7.286426 21 H 5.997266 5.197564 4.249957 6.528734 7.286426 22 C 6.239260 5.475019 5.049710 5.260101 6.239260 23 H 7.250122 6.359518 5.997266 6.239260 7.250122 24 H 5.997266 5.197564 5.070174 4.585117 5.611678 25 H 6.359518 5.887206 5.197564 5.475019 6.359518 26 O 5.696791 4.375031 4.361724 5.248530 6.227174 27 H 6.745223 5.397915 5.397547 6.164007 7.177091 28 H 5.488095 4.085873 4.058299 5.506623 6.395532 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 Cl 2.881730 3.663345 0.000000 14 H 2.514809 3.080996 2.881730 0.000000 15 H 3.080996 2.514809 3.663345 1.779963 0.000000 16 H 4.691553 4.340783 3.448028 3.059760 2.488748 17 H 4.340783 4.691553 2.602531 2.488748 3.059760 18 C 6.528734 6.528734 5.328665 4.162607 4.162607 19 H 7.286426 7.286426 6.309852 4.828941 4.828941 20 H 6.643754 6.878062 5.074048 4.340783 4.691553 21 H 6.878062 6.643754 5.555331 4.691553 4.340783 22 C 5.049710 5.475019 4.697914 2.554754 3.317082 23 H 5.997266 6.359518 5.787052 3.538097 4.122426 24 H 4.249957 4.747462 4.478969 1.888280 2.835819 25 H 5.197564 5.887206 4.407006 2.835819 3.960606 26 O 5.461242 5.046302 5.384670 3.294293 2.548012 27 H 6.277084 5.928751 6.305176 4.035006 3.468368 28 H 5.906438 5.241946 5.636620 3.949879 2.862435 16 17 18 19 20 16 H 0.000000 17 H 1.779963 0.000000 18 C 2.740870 2.740870 0.000000 19 H 3.737486 3.737486 1.090000 0.000000 20 H 3.080996 2.514809 1.090000 1.779963 0.000000 21 H 2.514809 3.080996 1.090000 1.779963 1.779963 22 C 3.462461 2.740870 2.514809 2.740870 2.740870 23 H 4.294772 3.737486 2.740870 2.514809 3.080995 24 H 3.737486 3.080996 3.462461 3.737486 3.737486 25 H 3.737486 2.514809 2.740870 3.080996 2.514809 26 O 2.716389 3.426188 2.482257 2.716389 3.426188 27 H 3.692009 4.228786 2.719329 2.515335 3.706065 28 H 2.515335 3.706065 2.661407 2.991815 3.663776 21 22 23 24 25 21 H 0.000000 22 C 3.462461 0.000000 23 H 3.737486 1.090000 0.000000 24 H 4.294772 1.090000 1.779963 0.000000 25 H 3.737486 1.090000 1.779963 1.779963 0.000000 26 O 2.716389 2.482257 2.716389 2.716389 3.426188 27 H 3.079484 2.661407 2.452599 2.991815 3.663776 28 H 2.452599 3.397420 3.662013 3.692009 4.228786 26 27 28 26 O 0.000000 27 H 1.050000 0.000000 28 H 1.050000 1.714643 0.000000 Stoichiometry C8H18ClO(1+) Framework group C1[X(C8H18ClO)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.104132 -0.051098 0.009603 2 6 0 0.652386 -0.211092 -0.478695 3 6 0 -0.301015 0.488914 0.507520 4 6 0 -1.752761 0.328920 0.019222 5 6 0 -1.898448 0.965862 -1.375296 6 1 0 -2.925983 0.852620 -1.720909 7 1 0 -1.648839 2.025386 -1.318676 8 1 0 -1.223638 0.470404 -2.073331 9 6 0 -2.706162 1.028926 1.005437 10 1 0 -3.733697 0.915683 0.659823 11 1 0 -2.603046 0.578103 1.992466 12 1 0 -2.456553 2.088449 1.062056 13 17 0 -2.155800 -1.381870 -0.072200 14 1 0 -0.197899 0.038091 1.494549 15 1 0 -0.051406 1.548437 0.564140 16 1 0 0.549270 0.239731 -1.465724 17 1 0 0.402776 -1.270615 -0.535314 18 6 0 3.057533 -0.751104 -0.976612 19 1 0 4.085068 -0.637862 -0.630998 20 1 0 2.807924 -1.810627 -1.033231 21 1 0 2.954417 -0.300281 -1.963640 22 6 0 2.249819 -0.688041 1.404121 23 1 0 3.277353 -0.574799 1.749734 24 1 0 1.575009 -0.192582 2.102156 25 1 0 2.000209 -1.747564 1.347501 26 8 0 2.447631 1.406961 0.087520 27 1 0 3.415772 1.518055 0.478496 28 1 0 2.407916 1.827749 -0.873656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8213145 0.5748531 0.5412276 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 695.2661186688 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 2.52D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9590832. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1770. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1498 790. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1770. Iteration 1 A^-1*A deviation from orthogonality is 1.10D-15 for 816 251. Error on total polarization charges = 0.00910 SCF Done: E(RB3LYP) = -850.912937382 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0062 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53909 -19.33475 -10.30638 -10.25701 -10.20946 Alpha occ. eigenvalues -- -10.20509 -10.20371 -10.19964 -10.18442 -10.18361 Alpha occ. eigenvalues -- -9.45683 -7.22014 -7.21116 -7.21108 -1.17340 Alpha occ. eigenvalues -- -0.89252 -0.85131 -0.78041 -0.74578 -0.72663 Alpha occ. eigenvalues -- -0.70022 -0.67600 -0.65320 -0.63878 -0.55817 Alpha occ. eigenvalues -- -0.52616 -0.51823 -0.48825 -0.47557 -0.46086 Alpha occ. eigenvalues -- -0.45172 -0.43566 -0.43081 -0.41803 -0.41110 Alpha occ. eigenvalues -- -0.40286 -0.39093 -0.38376 -0.36924 -0.36790 Alpha occ. eigenvalues -- -0.36472 -0.34520 -0.33443 -0.30054 -0.29811 Alpha virt. eigenvalues -- -0.03227 0.03728 0.03939 0.06135 0.08562 Alpha virt. eigenvalues -- 0.09257 0.11036 0.13680 0.14504 0.14546 Alpha virt. eigenvalues -- 0.15060 0.15423 0.15562 0.16735 0.17521 Alpha virt. eigenvalues -- 0.17610 0.18006 0.18688 0.18849 0.19482 Alpha virt. eigenvalues -- 0.20373 0.22154 0.22444 0.23374 0.25999 Alpha virt. eigenvalues -- 0.26832 0.27530 0.37867 0.42808 0.45644 Alpha virt. eigenvalues -- 0.47184 0.47944 0.48685 0.49471 0.51237 Alpha virt. eigenvalues -- 0.51624 0.53312 0.54346 0.55180 0.57733 Alpha virt. eigenvalues -- 0.59288 0.60476 0.63053 0.66829 0.67237 Alpha virt. eigenvalues -- 0.67496 0.68832 0.69193 0.70940 0.71982 Alpha virt. eigenvalues -- 0.73677 0.77003 0.78901 0.81110 0.82412 Alpha virt. eigenvalues -- 0.83742 0.86217 0.86661 0.88107 0.88656 Alpha virt. eigenvalues -- 0.89339 0.89871 0.90606 0.90862 0.91650 Alpha virt. eigenvalues -- 0.91887 0.92823 0.93856 0.94464 0.96189 Alpha virt. eigenvalues -- 0.96500 0.97808 0.97929 0.99686 1.01878 Alpha virt. eigenvalues -- 1.03573 1.05521 1.05933 1.06958 1.15798 Alpha virt. eigenvalues -- 1.18601 1.19689 1.26257 1.33741 1.36753 Alpha virt. eigenvalues -- 1.37862 1.43599 1.46473 1.47692 1.48999 Alpha virt. eigenvalues -- 1.55249 1.62612 1.64074 1.66559 1.67651 Alpha virt. eigenvalues -- 1.73358 1.77123 1.80738 1.82167 1.83558 Alpha virt. eigenvalues -- 1.84957 1.87458 1.89563 1.91909 1.94717 Alpha virt. eigenvalues -- 1.96952 1.98427 2.02374 2.05649 2.07531 Alpha virt. eigenvalues -- 2.09711 2.12153 2.13565 2.14196 2.18489 Alpha virt. eigenvalues -- 2.21073 2.22485 2.23792 2.24377 2.25569 Alpha virt. eigenvalues -- 2.27417 2.29470 2.32212 2.34588 2.40399 Alpha virt. eigenvalues -- 2.46415 2.49555 2.52437 2.54421 2.60177 Alpha virt. eigenvalues -- 2.65715 2.69620 2.76178 2.82745 2.85333 Alpha virt. eigenvalues -- 3.68926 4.11049 4.19343 4.27589 4.28742 Alpha virt. eigenvalues -- 4.30494 4.31569 4.44284 4.53615 4.65522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.853451 0.365355 -0.038554 0.004701 0.000287 -0.000003 2 C 0.365355 5.154837 0.349870 -0.040831 -0.010335 0.000350 3 C -0.038554 0.349870 5.142603 0.355202 -0.061193 0.005528 4 C 0.004701 -0.040831 0.355202 5.035093 0.364170 -0.032780 5 C 0.000287 -0.010335 -0.061193 0.364170 5.178306 0.371691 6 H -0.000003 0.000350 0.005528 -0.032780 0.371691 0.539530 7 H -0.000056 -0.000611 -0.002994 -0.026929 0.367709 -0.025453 8 H 0.000032 -0.000104 -0.007632 -0.035156 0.372604 -0.024599 9 C -0.000095 0.004666 -0.059350 0.373327 -0.060495 -0.004461 10 H 0.000002 -0.000166 0.005297 -0.032291 -0.004626 0.004105 11 H -0.000002 0.000007 -0.005359 -0.032925 0.005600 -0.000049 12 H -0.000009 0.000020 -0.003503 -0.026507 -0.003852 -0.000086 13 Cl 0.000004 -0.015469 -0.074047 0.242050 -0.076671 -0.000330 14 H -0.007236 -0.038048 0.375040 -0.033919 0.005595 -0.000155 15 H -0.007030 -0.035695 0.371490 -0.026750 -0.004740 -0.000016 16 H -0.030841 0.367561 -0.039891 -0.006272 0.002378 -0.000121 17 H -0.024932 0.376989 -0.032970 -0.006235 -0.000630 -0.000038 18 C 0.393203 -0.072554 0.004947 -0.000129 0.000002 -0.000000 19 H -0.028463 0.005466 -0.000182 0.000002 0.000000 0.000000 20 H -0.022476 -0.002420 0.000050 -0.000003 0.000000 -0.000000 21 H -0.027613 -0.006215 0.000002 -0.000004 -0.000006 0.000000 22 C 0.381992 -0.064393 -0.011214 0.000350 -0.000016 0.000000 23 H -0.028859 0.005404 0.000320 -0.000003 0.000000 -0.000000 24 H -0.030208 -0.008707 0.001311 -0.000055 -0.000005 -0.000000 25 H -0.023710 -0.003245 -0.000440 -0.000047 0.000001 -0.000000 26 O 0.108571 -0.039359 -0.002773 0.000027 -0.000001 -0.000000 27 H -0.010293 0.003816 -0.000027 0.000005 0.000000 -0.000000 28 H -0.010287 -0.002123 0.000131 -0.000035 -0.000002 0.000000 7 8 9 10 11 12 1 C -0.000056 0.000032 -0.000095 0.000002 -0.000002 -0.000009 2 C -0.000611 -0.000104 0.004666 -0.000166 0.000007 0.000020 3 C -0.002994 -0.007632 -0.059350 0.005297 -0.005359 -0.003503 4 C -0.026929 -0.035156 0.373327 -0.032291 -0.032925 -0.026507 5 C 0.367709 0.372604 -0.060495 -0.004626 0.005600 -0.003852 6 H -0.025453 -0.024599 -0.004461 0.004105 -0.000049 -0.000086 7 H 0.537666 -0.027484 -0.003511 -0.000056 -0.000014 0.002205 8 H -0.027484 0.543611 0.005323 -0.000048 -0.000207 -0.000006 9 C -0.003511 0.005323 5.147352 0.370818 0.371474 0.367482 10 H -0.000056 -0.000048 0.370818 0.545690 -0.026593 -0.026138 11 H -0.000014 -0.000207 0.371474 -0.026593 0.546294 -0.026255 12 H 0.002205 -0.000006 0.367482 -0.026138 -0.026255 0.540764 13 Cl 0.005430 -0.000126 -0.072054 -0.000062 -0.000135 0.005407 14 H 0.000000 -0.000096 -0.004018 -0.000064 0.004694 -0.000105 15 H 0.002332 0.000159 -0.002992 -0.000017 -0.000150 0.002552 16 H 0.000501 0.003895 0.000049 -0.000000 0.000002 0.000002 17 H 0.000018 0.000829 0.000231 0.000002 -0.000003 -0.000011 18 C -0.000000 0.000012 0.000002 -0.000000 -0.000000 -0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000002 0.000000 -0.000000 0.000000 0.000000 21 H 0.000000 -0.000019 -0.000000 0.000000 0.000000 0.000000 22 C 0.000001 -0.000009 -0.000005 0.000000 -0.000007 0.000000 23 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 24 H 0.000000 -0.000001 0.000012 -0.000000 -0.000015 0.000002 25 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 O -0.000001 -0.000003 0.000000 0.000000 0.000000 -0.000001 27 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 28 H 0.000019 -0.000014 -0.000000 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000004 -0.007236 -0.007030 -0.030841 -0.024932 0.393203 2 C -0.015469 -0.038048 -0.035695 0.367561 0.376989 -0.072554 3 C -0.074047 0.375040 0.371490 -0.039891 -0.032970 0.004947 4 C 0.242050 -0.033919 -0.026750 -0.006272 -0.006235 -0.000129 5 C -0.076671 0.005595 -0.004740 0.002378 -0.000630 0.000002 6 H -0.000330 -0.000155 -0.000016 -0.000121 -0.000038 -0.000000 7 H 0.005430 0.000000 0.002332 0.000501 0.000018 -0.000000 8 H -0.000126 -0.000096 0.000159 0.003895 0.000829 0.000012 9 C -0.072054 -0.004018 -0.002992 0.000049 0.000231 0.000002 10 H -0.000062 -0.000064 -0.000017 -0.000000 0.000002 -0.000000 11 H -0.000135 0.004694 -0.000150 0.000002 -0.000003 -0.000000 12 H 0.005407 -0.000105 0.002552 0.000002 -0.000011 -0.000000 13 Cl 17.056550 -0.000087 0.005228 0.000211 0.012607 0.000011 14 H -0.000087 0.547521 -0.029869 0.004679 -0.003911 0.000021 15 H 0.005228 -0.029869 0.541997 -0.003421 0.004370 0.000237 16 H 0.000211 0.004679 -0.003421 0.543112 -0.025662 -0.004802 17 H 0.012607 -0.003911 0.004370 -0.025662 0.494696 -0.001667 18 C 0.000011 0.000021 0.000237 -0.004802 -0.001667 5.162152 19 H -0.000000 0.000002 0.000002 -0.000060 0.000041 0.363235 20 H -0.000014 -0.000006 -0.000006 -0.000086 0.001826 0.370863 21 H 0.000001 0.000005 -0.000016 0.004610 -0.000201 0.364219 22 C -0.000025 0.001485 -0.000784 0.005341 -0.004834 -0.071782 23 H 0.000000 0.000045 -0.000050 -0.000148 0.000028 -0.005448 24 H 0.000005 0.004800 0.000874 -0.000049 0.000191 0.005194 25 H 0.000102 0.000259 0.000074 0.000077 0.002091 -0.002537 26 O -0.000011 -0.000086 0.005235 -0.001690 0.002136 -0.044577 27 H 0.000001 -0.000040 -0.000005 -0.000145 -0.000079 -0.000589 28 H 0.000003 0.000027 0.000049 0.003464 -0.000093 -0.000427 19 20 21 22 23 24 1 C -0.028463 -0.022476 -0.027613 0.381992 -0.028859 -0.030208 2 C 0.005466 -0.002420 -0.006215 -0.064393 0.005404 -0.008707 3 C -0.000182 0.000050 0.000002 -0.011214 0.000320 0.001311 4 C 0.000002 -0.000003 -0.000004 0.000350 -0.000003 -0.000055 5 C 0.000000 0.000000 -0.000006 -0.000016 0.000000 -0.000005 6 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 7 H -0.000000 0.000000 0.000000 0.000001 -0.000000 0.000000 8 H -0.000000 0.000002 -0.000019 -0.000009 0.000000 -0.000001 9 C -0.000000 0.000000 -0.000000 -0.000005 -0.000000 0.000012 10 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 11 H 0.000000 0.000000 0.000000 -0.000007 0.000000 -0.000015 12 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000002 13 Cl -0.000000 -0.000014 0.000001 -0.000025 0.000000 0.000005 14 H 0.000002 -0.000006 0.000005 0.001485 0.000045 0.004800 15 H 0.000002 -0.000006 -0.000016 -0.000784 -0.000050 0.000874 16 H -0.000060 -0.000086 0.004610 0.005341 -0.000148 -0.000049 17 H 0.000041 0.001826 -0.000201 -0.004834 0.000028 0.000191 18 C 0.363235 0.370863 0.364219 -0.071782 -0.005448 0.005194 19 H 0.525542 -0.020804 -0.026519 -0.005323 0.003946 -0.000062 20 H -0.020804 0.490198 -0.020668 -0.002740 -0.000020 0.000010 21 H -0.026519 -0.020668 0.524186 0.005498 -0.000050 -0.000193 22 C -0.005323 -0.002740 0.005498 5.160658 0.364224 0.367824 23 H 0.003946 -0.000020 -0.000050 0.364224 0.522904 -0.024459 24 H -0.000062 0.000010 -0.000193 0.367824 -0.024459 0.511834 25 H -0.000080 0.001435 0.000063 0.377863 -0.021026 -0.022377 26 O -0.000943 0.002811 -0.001502 -0.036915 -0.001850 -0.000188 27 H 0.003298 -0.000069 -0.000249 -0.002120 0.003889 -0.000201 28 H -0.000233 -0.000061 0.003949 0.003703 -0.000123 -0.000121 25 26 27 28 1 C -0.023710 0.108571 -0.010293 -0.010287 2 C -0.003245 -0.039359 0.003816 -0.002123 3 C -0.000440 -0.002773 -0.000027 0.000131 4 C -0.000047 0.000027 0.000005 -0.000035 5 C 0.000001 -0.000001 0.000000 -0.000002 6 H -0.000000 -0.000000 -0.000000 0.000000 7 H -0.000000 -0.000001 -0.000000 0.000019 8 H -0.000000 -0.000003 0.000000 -0.000014 9 C -0.000000 0.000000 -0.000000 -0.000000 10 H -0.000000 0.000000 0.000000 -0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H -0.000000 -0.000001 -0.000000 0.000000 13 Cl 0.000102 -0.000011 0.000001 0.000003 14 H 0.000259 -0.000086 -0.000040 0.000027 15 H 0.000074 0.005235 -0.000005 0.000049 16 H 0.000077 -0.001690 -0.000145 0.003464 17 H 0.002091 0.002136 -0.000079 -0.000093 18 C -0.002537 -0.044577 -0.000589 -0.000427 19 H -0.000080 -0.000943 0.003298 -0.000233 20 H 0.001435 0.002811 -0.000069 -0.000061 21 H 0.000063 -0.001502 -0.000249 0.003949 22 C 0.377863 -0.036915 -0.002120 0.003703 23 H -0.021026 -0.001850 0.003889 -0.000123 24 H -0.022377 -0.000188 -0.000201 -0.000121 25 H 0.481551 0.002223 -0.000127 -0.000098 26 O 0.002223 8.144687 0.230275 0.229397 27 H -0.000127 0.230275 0.247793 -0.008219 28 H -0.000098 0.229397 -0.008219 0.249286 Mulliken charges: 1 1 C 0.183070 2 C -0.294063 3 C -0.271661 4 C -0.074056 5 C -0.445775 6 H 0.166887 7 H 0.171227 8 H 0.169036 9 C -0.433755 10 H 0.164147 11 H 0.163640 12 H 0.168039 13 Cl -0.088580 14 H 0.173467 15 H 0.176943 16 H 0.177305 17 H 0.205210 18 C -0.459584 19 H 0.181137 20 H 0.202175 21 H 0.180724 22 C -0.468772 23 H 0.181276 24 H 0.194586 25 H 0.207947 26 O -0.595465 27 H 0.533086 28 H 0.531809 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.183070 2 C 0.088451 3 C 0.078749 4 C -0.074056 5 C 0.061376 9 C 0.062072 13 Cl -0.088580 18 C 0.104452 22 C 0.115037 26 O 0.469430 Electronic spatial extent (au): = 2274.9632 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 13.0037 Y= 6.1539 Z= -0.8148 Tot= 14.4094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3705 YY= -59.0347 ZZ= -64.5589 XY= 7.9443 XZ= -1.1234 YZ= -2.7178 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.6176 YY= -7.0467 ZZ= -12.5709 XY= 7.9443 XZ= -1.1234 YZ= -2.7178 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 138.6028 YYY= 19.4294 ZZZ= -0.6319 XYY= 36.6918 XXY= 54.5635 XXZ= 1.6221 XZZ= 14.6751 YZZ= 5.5195 YYZ= -5.2428 XYZ= -3.7676 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1620.5848 YYYY= -429.9268 ZZZZ= -403.7918 XXXY= 152.0810 XXXZ= 29.0622 YYYX= 68.0177 YYYZ= -9.7081 ZZZX= -5.1663 ZZZY= -5.2399 XXYY= -335.7522 XXZZ= -381.8792 YYZZ= -143.3999 XXYZ= -3.6661 YYXZ= -9.3351 ZZXY= 18.9044 N-N= 6.952661186688D+02 E-N=-3.375391362398D+03 KE= 8.456566307841D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.038782786 -0.050627928 0.016100614 2 6 0.026362625 0.015834883 -0.019623229 3 6 -0.018400322 -0.006278591 0.013619855 4 6 0.027828109 0.039925623 -0.011311844 5 6 -0.000546346 -0.011012786 0.002903203 6 1 -0.001251951 0.002686515 0.002584427 7 1 0.000870847 0.002961532 -0.000662539 8 1 -0.001725188 0.004643075 0.005658002 9 6 -0.010026280 -0.006110634 -0.000009673 10 1 0.003211010 0.000159327 0.002913655 11 1 0.004199500 -0.001534406 0.000376547 12 1 0.001926012 0.002166292 -0.000617422 13 17 -0.012852991 -0.027151684 0.014051592 14 1 0.003943361 0.000867140 0.002705177 15 1 0.004574506 0.001335176 0.001329819 16 1 -0.005095221 -0.000820939 -0.001211620 17 1 -0.004082458 0.000784673 -0.004882363 18 6 0.014476369 0.011088664 -0.002879666 19 1 -0.004724994 -0.000817349 -0.003742418 20 1 -0.000004030 -0.000389647 0.000326683 21 1 -0.005624813 0.001425439 0.000140827 22 6 0.008290399 0.022032654 -0.006466778 23 1 0.001012274 -0.004696122 -0.003667904 24 1 0.001243735 -0.004660306 -0.005330664 25 1 -0.001661586 0.000951982 0.000511767 26 8 -0.015516370 0.033479708 -0.029707025 27 1 -0.002495075 0.007715764 0.045381389 28 1 0.024851664 -0.033958056 -0.018490413 ------------------------------------------------------------------- Cartesian Forces: Max 0.050627928 RMS 0.014603464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045652071 RMS 0.008805211 Search for a local minimum. Step number 1 out of a maximum of 157 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 0.00237 0.00369 0.03840 0.03840 Eigenvalues --- 0.03942 0.04739 0.04739 0.04896 0.04896 Eigenvalues --- 0.05270 0.05270 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.06513 0.06513 0.07655 0.07655 0.11701 Eigenvalues --- 0.11701 0.15019 0.15019 0.16000 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 0.16000 0.17557 0.17557 0.21948 Eigenvalues --- 0.21948 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.29539 0.32377 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.39877 0.39877 RFO step: Lambda=-4.32991482D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.833 Iteration 1 RMS(Cart)= 0.11362990 RMS(Int)= 0.00237744 Iteration 2 RMS(Cart)= 0.00363083 RMS(Int)= 0.00065410 Iteration 3 RMS(Cart)= 0.00001189 RMS(Int)= 0.00065408 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00780 0.00000 0.01979 0.01979 2.92997 R2 2.91018 -0.00183 0.00000 -0.00463 -0.00463 2.90554 R3 2.91018 -0.00195 0.00000 -0.00495 -0.00495 2.90523 R4 2.83459 0.01006 0.00000 0.02283 0.02283 2.85742 R5 2.91018 0.01286 0.00000 0.03261 0.03261 2.94278 R6 2.05980 0.00133 0.00000 0.00283 0.00283 2.06263 R7 2.05980 -0.00034 0.00000 -0.00073 -0.00073 2.05907 R8 2.91018 0.01587 0.00000 0.04023 0.04023 2.95041 R9 2.05980 0.00025 0.00000 0.00053 0.00053 2.06033 R10 2.05980 0.00280 0.00000 0.00597 0.00597 2.06577 R11 2.91018 0.00416 0.00000 0.01055 0.01055 2.92072 R12 2.91018 0.00025 0.00000 0.00063 0.00063 2.91080 R13 3.32592 0.03291 0.00000 0.08093 0.08093 3.40685 R14 2.05980 0.00258 0.00000 0.00549 0.00549 2.06530 R15 2.05980 0.00306 0.00000 0.00650 0.00650 2.06630 R16 2.05980 -0.00026 0.00000 -0.00056 -0.00056 2.05924 R17 2.05980 0.00291 0.00000 0.00619 0.00619 2.06600 R18 2.05980 0.00311 0.00000 0.00661 0.00661 2.06641 R19 2.05980 0.00289 0.00000 0.00614 0.00614 2.06595 R20 2.05980 0.00374 0.00000 0.00796 0.00796 2.06776 R21 2.05980 0.00043 0.00000 0.00092 0.00092 2.06072 R22 2.05980 0.00386 0.00000 0.00822 0.00822 2.06802 R23 2.05980 0.00367 0.00000 0.00780 0.00780 2.06760 R24 2.05980 -0.00061 0.00000 -0.00129 -0.00129 2.05851 R25 2.05980 0.00018 0.00000 0.00039 0.00039 2.06019 R26 1.98421 -0.04565 0.00000 -0.08602 -0.08602 1.89820 R27 1.98421 -0.04548 0.00000 -0.08569 -0.08569 1.89852 A1 1.91063 -0.00091 0.00000 0.01194 0.00991 1.92054 A2 1.91063 0.01269 0.00000 0.07661 0.07575 1.98638 A3 1.91063 -0.00638 0.00000 -0.04176 -0.04067 1.86996 A4 1.91063 -0.00103 0.00000 0.01024 0.00810 1.91873 A5 1.91063 0.00244 0.00000 -0.01207 -0.01221 1.89843 A6 1.91063 -0.00682 0.00000 -0.04496 -0.04396 1.86668 A7 1.91063 0.03301 0.00000 0.11281 0.11268 2.02331 A8 1.91063 -0.01070 0.00000 -0.03757 -0.03903 1.87160 A9 1.91063 -0.01358 0.00000 -0.05207 -0.05410 1.85653 A10 1.91063 -0.00792 0.00000 -0.01301 -0.01234 1.89829 A11 1.91063 -0.00487 0.00000 0.00327 0.00438 1.91501 A12 1.91063 0.00405 0.00000 -0.01344 -0.01537 1.89526 A13 1.91063 0.03651 0.00000 0.12424 0.12414 2.03477 A14 1.91063 -0.00807 0.00000 -0.01251 -0.01176 1.89887 A15 1.91063 -0.00798 0.00000 -0.01154 -0.01090 1.89974 A16 1.91063 -0.01268 0.00000 -0.04455 -0.04610 1.86453 A17 1.91063 -0.01255 0.00000 -0.04336 -0.04502 1.86561 A18 1.91063 0.00478 0.00000 -0.01227 -0.01427 1.89637 A19 1.91063 0.01169 0.00000 0.05996 0.05983 1.97046 A20 1.91063 -0.00559 0.00000 -0.02026 -0.02018 1.89046 A21 1.91063 0.00021 0.00000 0.00640 0.00576 1.91639 A22 1.91063 -0.00332 0.00000 -0.01420 -0.01408 1.89655 A23 1.91063 -0.00268 0.00000 -0.00877 -0.00971 1.90092 A24 1.91063 -0.00032 0.00000 -0.02314 -0.02340 1.88724 A25 1.91063 0.00219 0.00000 0.00699 0.00687 1.91750 A26 1.91063 -0.00092 0.00000 -0.00398 -0.00406 1.90658 A27 1.91063 0.00980 0.00000 0.04234 0.04213 1.95276 A28 1.91063 -0.00193 0.00000 -0.01224 -0.01223 1.89841 A29 1.91063 -0.00587 0.00000 -0.02366 -0.02390 1.88673 A30 1.91063 -0.00327 0.00000 -0.00945 -0.00961 1.90102 A31 1.91063 0.00397 0.00000 0.01682 0.01672 1.92735 A32 1.91063 0.00401 0.00000 0.01704 0.01694 1.92758 A33 1.91063 -0.00062 0.00000 -0.00373 -0.00371 1.90692 A34 1.91063 -0.00328 0.00000 -0.01104 -0.01125 1.89939 A35 1.91063 -0.00204 0.00000 -0.00960 -0.00958 1.90105 A36 1.91063 -0.00204 0.00000 -0.00949 -0.00947 1.90117 A37 1.91063 0.00642 0.00000 0.02806 0.02781 1.93845 A38 1.91063 -0.00293 0.00000 -0.01496 -0.01483 1.89580 A39 1.91063 0.00544 0.00000 0.02352 0.02327 1.93390 A40 1.91063 -0.00248 0.00000 -0.01258 -0.01245 1.89818 A41 1.91063 -0.00416 0.00000 -0.01113 -0.01171 1.89893 A42 1.91063 -0.00230 0.00000 -0.01290 -0.01278 1.89785 A43 1.91063 0.00540 0.00000 0.02130 0.02093 1.93157 A44 1.91063 0.00999 0.00000 0.04427 0.04400 1.95463 A45 1.91063 -0.00568 0.00000 -0.02577 -0.02556 1.88507 A46 1.91063 -0.00620 0.00000 -0.02037 -0.02113 1.88950 A47 1.91063 -0.00185 0.00000 -0.01426 -0.01414 1.89649 A48 1.91063 -0.00166 0.00000 -0.00517 -0.00489 1.90575 A49 1.91063 0.00723 0.00000 0.02935 0.02911 1.93975 A50 1.91063 0.00744 0.00000 0.03023 0.03000 1.94063 A51 1.91063 -0.00747 0.00000 -0.03112 -0.03156 1.87907 D1 3.14159 0.00395 0.00000 0.05183 0.05198 -3.08962 D2 -1.04720 0.00792 0.00000 0.08197 0.08145 -0.96575 D3 1.04720 -0.00199 0.00000 0.01063 0.01237 1.05956 D4 1.04720 -0.00201 0.00000 -0.01494 -0.01598 1.03122 D5 3.14159 0.00196 0.00000 0.01520 0.01350 -3.12809 D6 -1.04720 -0.00795 0.00000 -0.05614 -0.05559 -1.10278 D7 -1.04720 0.00248 0.00000 0.01878 0.01875 -1.02845 D8 1.04720 0.00644 0.00000 0.04893 0.04823 1.09542 D9 3.14159 -0.00347 0.00000 -0.02242 -0.02086 3.12073 D10 3.14159 -0.00609 0.00000 -0.04494 -0.04441 3.09718 D11 -1.04720 -0.00698 0.00000 -0.05234 -0.05200 -1.09920 D12 1.04720 -0.00825 0.00000 -0.06289 -0.06274 0.98446 D13 -1.04720 0.00827 0.00000 0.06247 0.06233 -0.98487 D14 1.04720 0.00738 0.00000 0.05508 0.05474 1.10194 D15 3.14159 0.00611 0.00000 0.04452 0.04401 -3.09758 D16 1.04720 0.00079 0.00000 0.00629 0.00646 1.05366 D17 -3.14159 -0.00010 0.00000 -0.00111 -0.00112 3.14047 D18 -1.04720 -0.00138 0.00000 -0.01166 -0.01186 -1.05906 D19 3.14159 0.00128 0.00000 0.00833 0.00883 -3.13276 D20 -1.04720 0.00311 0.00000 0.02354 0.02455 -1.02265 D21 1.04720 0.00371 0.00000 0.02854 0.02923 1.07643 D22 1.04720 -0.00476 0.00000 -0.05947 -0.06010 0.98710 D23 3.14159 -0.00292 0.00000 -0.04427 -0.04439 3.09721 D24 -1.04720 -0.00232 0.00000 -0.03927 -0.03970 -1.08690 D25 -1.04720 -0.00294 0.00000 -0.02343 -0.02400 -1.07120 D26 1.04720 -0.00111 0.00000 -0.00823 -0.00829 1.03891 D27 3.14159 -0.00050 0.00000 -0.00322 -0.00360 3.13799 D28 3.07896 0.00364 0.00000 0.01860 0.01900 3.09795 D29 -1.10983 0.00347 0.00000 0.01697 0.01761 -1.09223 D30 -1.10983 0.00011 0.00000 0.00025 0.00011 -1.10972 D31 0.98456 -0.00005 0.00000 -0.00138 -0.00128 0.98328 D32 0.98456 -0.00383 0.00000 -0.02213 -0.02275 0.96182 D33 3.07896 -0.00399 0.00000 -0.02375 -0.02414 3.05482 D34 3.14159 0.00046 0.00000 0.00038 0.00008 -3.14151 D35 -1.04720 0.00235 0.00000 0.01423 0.01437 -1.03283 D36 1.04720 -0.00163 0.00000 -0.01553 -0.01631 1.03088 D37 1.04720 -0.00180 0.00000 -0.01473 -0.01512 1.03208 D38 3.14159 0.00008 0.00000 -0.00087 -0.00083 3.14076 D39 -1.04720 -0.00389 0.00000 -0.03063 -0.03151 -1.07871 D40 -1.04720 0.00107 0.00000 0.00769 0.00843 -1.03876 D41 1.04720 0.00295 0.00000 0.02154 0.02273 1.06992 D42 3.14159 -0.00102 0.00000 -0.00821 -0.00796 3.13363 D43 -1.04720 -0.00183 0.00000 -0.01409 -0.01436 -1.06156 D44 3.14159 -0.00149 0.00000 -0.02101 -0.02102 3.12057 D45 1.04720 0.00219 0.00000 0.01581 0.01604 1.06324 D46 3.14159 -0.00654 0.00000 -0.04757 -0.04677 3.09482 D47 1.04720 -0.00620 0.00000 -0.05449 -0.05344 0.99376 D48 -1.04720 -0.00252 0.00000 -0.01766 -0.01638 -1.06357 D49 1.04720 0.00306 0.00000 0.02130 0.02002 1.06722 D50 -1.04720 0.00340 0.00000 0.01438 0.01336 -1.03384 D51 3.14159 0.00708 0.00000 0.05120 0.05042 -3.09117 D52 3.14159 0.00375 0.00000 0.02898 0.02904 -3.11256 D53 -1.04720 0.00216 0.00000 0.01584 0.01577 -1.03143 D54 1.04720 0.00360 0.00000 0.02775 0.02771 1.07491 D55 -1.04720 0.00203 0.00000 0.03219 0.03221 -1.01499 D56 1.04720 0.00044 0.00000 0.01904 0.01895 1.06614 D57 3.14159 0.00188 0.00000 0.03096 0.03088 -3.11071 D58 1.04720 -0.00204 0.00000 -0.01021 -0.01007 1.03713 D59 3.14159 -0.00362 0.00000 -0.02336 -0.02333 3.11826 D60 -1.04720 -0.00218 0.00000 -0.01144 -0.01139 -1.05859 D61 3.14159 0.00363 0.00000 0.02002 0.01981 -3.12178 D62 -1.04720 0.00450 0.00000 0.02723 0.02716 -1.02004 D63 1.04720 0.00408 0.00000 0.02377 0.02363 1.07082 D64 1.04720 -0.00523 0.00000 -0.03232 -0.03231 1.01489 D65 3.14159 -0.00436 0.00000 -0.02510 -0.02497 3.11663 D66 -1.04720 -0.00478 0.00000 -0.02857 -0.02849 -1.07569 D67 -1.04720 0.00027 0.00000 0.00128 0.00128 -1.04592 D68 1.04720 0.00115 0.00000 0.00850 0.00862 1.05582 D69 3.14159 0.00073 0.00000 0.00503 0.00509 -3.13650 Item Value Threshold Converged? Maximum Force 0.045652 0.000450 NO RMS Force 0.008805 0.000300 NO Maximum Displacement 0.528376 0.001800 NO RMS Displacement 0.113014 0.001200 NO Predicted change in Energy=-2.439343D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020363 -0.062805 -0.075058 2 6 0 -0.000015 -0.022819 1.474764 3 6 0 1.409281 0.003957 2.136736 4 6 0 1.447659 0.044227 3.697032 5 6 0 0.759915 1.298034 4.283375 6 1 0 0.841142 1.290706 5.373236 7 1 0 1.255946 2.193734 3.899595 8 1 0 -0.297353 1.340598 4.022938 9 6 0 2.921271 0.035224 4.145368 10 1 0 2.988210 0.042514 5.236570 11 1 0 3.430291 -0.855354 3.766541 12 1 0 3.422848 0.924061 3.753465 13 17 0 0.648801 -1.427100 4.365764 14 1 0 1.958313 -0.886776 1.830352 15 1 0 1.948947 0.886297 1.782857 16 1 0 -0.549473 0.868670 1.782510 17 1 0 -0.547966 -0.902222 1.811895 18 6 0 -1.470152 -0.010867 -0.584436 19 1 0 -1.502372 0.007121 -1.678024 20 1 0 -1.994850 -0.899777 -0.232732 21 1 0 -1.985042 0.875745 -0.201802 22 6 0 0.702391 -1.280319 -0.674078 23 1 0 0.664635 -1.252604 -1.767202 24 1 0 1.747360 -1.324860 -0.369666 25 1 0 0.190271 -2.179158 -0.330030 26 8 0 0.710936 1.167740 -0.562244 27 1 0 0.768812 1.181492 -1.564964 28 1 0 0.241774 2.007519 -0.272440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550471 0.000000 3 C 2.634459 1.557254 0.000000 4 C 4.049100 2.653061 1.561288 0.000000 5 C 4.632133 3.195378 2.589280 1.545581 0.000000 6 H 5.679621 4.198925 3.528942 2.175139 1.092908 7 H 4.745398 3.517151 2.815370 2.167525 1.093441 8 H 4.340488 2.905255 2.873494 2.198149 1.089704 9 C 5.145369 3.958461 2.514298 1.540331 2.507029 10 H 6.105408 4.804680 3.479005 2.177953 2.729507 11 H 5.224273 4.208605 2.734805 2.178281 3.469165 12 H 5.242823 4.219603 2.741323 2.163022 2.740780 13 Cl 4.693611 3.278849 2.755871 1.802825 2.728642 14 H 2.867870 2.169773 1.090281 2.147563 3.496694 15 H 2.868942 2.172526 1.093157 2.150451 2.799270 16 H 2.144333 1.091496 2.170235 2.886804 2.855376 17 H 2.131567 1.089613 2.181169 2.903795 3.558074 18 C 1.537547 2.530168 3.961835 5.181470 5.511988 19 H 2.184203 3.492570 4.798972 6.131500 6.505589 20 H 2.150344 2.768386 4.244905 5.308960 5.728378 21 H 2.181033 2.749295 4.213099 5.260776 5.275408 22 C 1.537380 2.586929 3.170131 4.627791 5.588162 23 H 2.179035 3.530506 4.168234 5.670340 6.566911 24 H 2.191898 2.854917 2.856939 4.301425 5.431888 25 H 2.142038 2.818384 3.512394 4.768825 5.805072 26 O 1.512081 2.464200 3.021021 4.466148 4.847618 27 H 2.095445 3.358780 3.936923 5.426122 5.849507 28 H 2.096167 2.689508 3.343869 4.589704 4.639751 6 7 8 9 10 6 H 0.000000 7 H 1.777397 0.000000 8 H 1.766908 1.776455 0.000000 9 C 2.722284 2.737313 3.475418 0.000000 10 H 2.487280 3.068549 3.735352 1.093278 0.000000 11 H 3.727027 3.747322 4.333967 1.093499 1.778367 12 H 3.069738 2.515729 3.753134 1.093251 1.779223 13 Cl 2.904903 3.700862 2.944977 2.711288 2.896706 14 H 4.305986 3.776854 3.854433 2.671454 3.677851 15 H 3.779100 2.582677 3.204718 2.692805 3.704075 16 H 3.873659 3.081782 2.303432 4.280630 5.012810 17 H 4.407006 4.146991 3.159392 4.284799 5.012531 18 C 6.521505 5.691960 4.942653 6.454283 7.332391 19 H 7.540551 6.595410 5.977558 7.313092 8.244889 20 H 6.653415 6.100295 5.100147 6.649077 7.458690 21 H 6.264228 5.390970 4.573053 6.608803 7.416428 22 C 6.572626 5.770091 5.470891 5.466364 6.473841 23 H 7.581915 6.658790 6.416841 6.458281 7.491940 24 H 6.375212 5.554150 5.529962 4.859365 5.902483 25 H 6.707520 6.176372 5.619145 5.691312 6.614479 26 O 5.938181 4.610608 4.697917 5.322573 6.330747 27 H 6.939436 5.578829 5.690929 6.209259 7.244574 28 H 5.722475 4.297568 4.380150 5.530523 6.461683 11 12 13 14 15 11 H 0.000000 12 H 1.779478 0.000000 13 Cl 2.902180 3.687574 0.000000 14 H 2.432392 3.020323 2.904322 0.000000 15 H 3.027000 2.461118 3.703187 1.773734 0.000000 16 H 4.769398 4.434756 3.657816 3.061514 2.498482 17 H 4.432760 4.782506 2.868797 2.506395 3.071517 18 C 6.607458 6.605522 5.567779 4.284016 4.254318 19 H 7.397183 7.389157 6.573577 5.008403 4.966111 20 H 6.740052 6.969045 5.330396 4.459146 4.775583 21 H 6.933273 6.700130 5.753511 4.773488 4.406275 22 C 5.228874 5.644759 5.042264 2.829203 3.504947 23 H 6.199111 6.543957 6.135469 3.840551 4.339042 24 H 4.490089 4.986493 4.862261 2.253109 3.092444 25 H 5.388143 6.062545 4.777691 3.076277 4.117554 26 O 5.497834 5.102860 5.569769 3.391387 2.666717 27 H 6.297392 5.949442 6.480177 4.149797 3.561989 28 H 5.888637 5.244142 5.785777 3.968021 2.897555 16 17 18 19 20 16 H 0.000000 17 H 1.771136 0.000000 18 C 2.687689 2.717967 0.000000 19 H 3.691285 3.730594 1.094210 0.000000 20 H 3.045934 2.504791 1.090488 1.775913 0.000000 21 H 2.449164 3.046528 1.094350 1.779525 1.775818 22 C 3.495732 2.808276 2.517834 2.743427 2.759476 23 H 4.309794 3.795143 2.738277 2.508143 3.090623 24 H 3.836518 3.194738 3.482109 3.747897 3.768764 25 H 3.781441 2.600654 2.742847 3.076027 2.533976 26 O 2.678796 3.392066 2.479265 2.736921 3.421181 27 H 3.611276 4.180782 2.719580 2.559337 3.707337 28 H 2.479086 3.665342 2.664942 3.003216 3.668301 21 22 23 24 25 21 H 0.000000 22 C 3.477636 0.000000 23 H 3.741809 1.094127 0.000000 24 H 4.336088 1.089316 1.769357 0.000000 25 H 3.752447 1.090206 1.774539 1.776492 0.000000 26 O 2.735594 2.450626 2.704096 2.706347 3.395105 27 H 3.087944 2.618893 2.444704 2.944162 3.626808 28 H 2.498922 3.344153 3.611306 3.658004 4.187389 26 27 28 26 O 0.000000 27 H 1.004483 0.000000 28 H 1.004653 1.621946 0.000000 Stoichiometry C8H18ClO(1+) Framework group C1[X(C8H18ClO)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.206583 -0.080849 0.002090 2 6 0 0.731566 -0.215028 -0.456474 3 6 0 -0.330130 0.465199 0.457382 4 6 0 -1.820637 0.339442 0.009954 5 6 0 -2.088898 0.974350 -1.373429 6 1 0 -3.148958 0.884855 -1.623851 7 1 0 -1.823343 2.034555 -1.340880 8 1 0 -1.512797 0.489818 -2.161332 9 6 0 -2.701560 1.047512 1.056486 10 1 0 -3.757597 0.962788 0.786553 11 1 0 -2.553087 0.602882 2.044413 12 1 0 -2.430422 2.105735 1.099464 13 17 0 -2.298145 -1.398218 -0.042031 14 1 0 -0.262782 0.032924 1.456039 15 1 0 -0.107236 1.533379 0.522993 16 1 0 0.663101 0.217508 -1.456269 17 1 0 0.527304 -1.283106 -0.525334 18 6 0 3.140702 -0.733161 -1.030365 19 1 0 4.189822 -0.608699 -0.745491 20 1 0 2.914853 -1.798852 -1.079944 21 1 0 2.990187 -0.295380 -2.021977 22 6 0 2.478274 -0.665365 1.397820 23 1 0 3.529253 -0.535612 1.672997 24 1 0 1.864105 -0.193977 2.164110 25 1 0 2.255210 -1.732024 1.365754 26 8 0 2.518001 1.397031 0.074750 27 1 0 3.452801 1.554354 0.406989 28 1 0 2.438650 1.829705 -0.828481 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8001970 0.5289465 0.5008209 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 681.2559363393 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 2.86D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/556343/Gau-25472.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999955 0.000912 -0.009440 -0.000412 Ang= 1.09 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9915372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1817. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 1125 503. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1817. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1616 1012. Error on total polarization charges = 0.00913 SCF Done: E(RB3LYP) = -850.932097902 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.019664504 -0.034123369 0.012402664 2 6 0.017680970 0.009686049 -0.002817642 3 6 -0.012505071 -0.004845875 0.002358811 4 6 0.011317801 0.026667614 -0.011242436 5 6 0.000101014 -0.008962787 -0.001928546 6 1 0.000320722 0.000860015 0.000597552 7 1 0.000302815 0.001039734 -0.000542248 8 1 -0.002619883 0.000718474 -0.000689456 9 6 -0.005075324 -0.005310315 -0.000846709 10 1 0.000765516 0.000297509 0.000334784 11 1 0.001753296 0.000057273 0.000234922 12 1 0.000994120 0.000813166 -0.000130627 13 17 -0.008080391 -0.013205992 0.004895819 14 1 0.003751137 -0.000606236 -0.001908220 15 1 0.002954241 0.000223389 0.000255981 16 1 -0.004779241 0.000170705 0.002720972 17 1 -0.003121083 -0.000707446 -0.000001049 18 6 0.008073462 0.008659723 -0.000477689 19 1 -0.000946030 -0.000720696 -0.000353871 20 1 -0.000770597 -0.000682323 0.000241879 21 1 -0.001872941 -0.000487093 0.000203435 22 6 0.003699871 0.013673727 -0.000169941 23 1 -0.000994875 -0.001904670 -0.000653925 24 1 0.001957258 -0.000813318 0.001118301 25 1 -0.000461884 -0.000909676 0.000297159 26 8 -0.002010673 0.020638754 -0.013957444 27 1 0.000235647 0.002071173 0.016560628 28 1 0.008994627 -0.012297509 -0.006503103 ------------------------------------------------------------------- Cartesian Forces: Max 0.034123369 RMS 0.007938449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016492675 RMS 0.003392499 Search for a local minimum. Step number 2 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.92D-02 DEPred=-2.44D-02 R= 7.85D-01 TightC=F SS= 1.41D+00 RLast= 3.94D-01 DXNew= 5.0454D-01 1.1823D+00 Trust test= 7.85D-01 RLast= 3.94D-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 --- 0.00237 0.00240 0.00369 0.03165 0.03214 Eigenvalues --- 0.03662 0.04047 0.04485 0.04715 0.04810 Eigenvalues --- 0.05380 0.05432 0.05451 0.05547 0.05585 Eigenvalues --- 0.05677 0.05689 0.05722 0.05733 0.05771 Eigenvalues --- 0.06524 0.07090 0.08743 0.08824 0.12481 Eigenvalues --- 0.12566 0.14971 0.15404 0.15649 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 0.16124 0.17525 0.18105 0.22008 Eigenvalues --- 0.24377 0.27261 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.28606 0.31710 0.34243 Eigenvalues --- 0.34600 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35711 0.39876 0.40434 RFO step: Lambda=-1.01164404D-02 EMin= 2.36780146D-03 Quartic linear search produced a step of 0.19030. Iteration 1 RMS(Cart)= 0.03386155 RMS(Int)= 0.00108004 Iteration 2 RMS(Cart)= 0.00192475 RMS(Int)= 0.00061034 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00061034 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92997 -0.00846 0.00377 -0.03364 -0.02988 2.90009 R2 2.90554 -0.00387 -0.00088 -0.01540 -0.01628 2.88926 R3 2.90523 -0.00622 -0.00094 -0.02471 -0.02565 2.87958 R4 2.85742 0.01323 0.00434 0.04649 0.05084 2.90826 R5 2.94278 -0.00916 0.00620 -0.03642 -0.03022 2.91257 R6 2.06263 0.00331 0.00054 0.01084 0.01138 2.07401 R7 2.05907 0.00214 -0.00014 0.00701 0.00687 2.06594 R8 2.95041 -0.00922 0.00766 -0.03667 -0.02902 2.92139 R9 2.06033 0.00292 0.00010 0.00957 0.00967 2.07000 R10 2.06577 0.00156 0.00114 0.00509 0.00623 2.07200 R11 2.92072 -0.00529 0.00201 -0.02102 -0.01901 2.90172 R12 2.91080 -0.00159 0.00012 -0.00633 -0.00621 2.90459 R13 3.40685 0.01618 0.01540 0.06211 0.07751 3.48436 R14 2.06530 0.00062 0.00105 0.00202 0.00306 2.06836 R15 2.06630 0.00117 0.00124 0.00383 0.00507 2.07137 R16 2.05924 0.00274 -0.00011 0.00897 0.00886 2.06810 R17 2.06600 0.00038 0.00118 0.00125 0.00243 2.06843 R18 2.06641 0.00069 0.00126 0.00225 0.00351 2.06992 R19 2.06595 0.00116 0.00117 0.00380 0.00497 2.07092 R20 2.06776 0.00037 0.00151 0.00121 0.00273 2.07048 R21 2.06072 0.00100 0.00018 0.00328 0.00346 2.06418 R22 2.06802 0.00056 0.00156 0.00182 0.00339 2.07141 R23 2.06760 0.00064 0.00148 0.00210 0.00359 2.07119 R24 2.05851 0.00223 -0.00025 0.00729 0.00705 2.06556 R25 2.06019 0.00105 0.00007 0.00345 0.00352 2.06371 R26 1.89820 -0.01649 -0.01637 -0.04727 -0.06364 1.83456 R27 1.89852 -0.01635 -0.01631 -0.04686 -0.06317 1.83535 A1 1.92054 0.00108 0.00189 0.03470 0.03337 1.95391 A2 1.98638 0.00020 0.01442 0.01469 0.02471 2.01110 A3 1.86996 -0.00143 -0.00774 -0.04375 -0.05072 1.81925 A4 1.91873 0.00319 0.00154 0.05347 0.05233 1.97106 A5 1.89843 -0.00089 -0.00232 -0.01959 -0.02040 1.87802 A6 1.86668 -0.00247 -0.00836 -0.04673 -0.05407 1.81261 A7 2.02331 -0.00316 0.02144 -0.01075 0.01025 2.03357 A8 1.87160 0.00196 -0.00743 0.02488 0.01649 1.88809 A9 1.85653 -0.00045 -0.01030 -0.02049 -0.03110 1.82543 A10 1.89829 0.00188 -0.00235 0.02899 0.02622 1.92452 A11 1.91501 0.00178 0.00083 0.00445 0.00562 1.92063 A12 1.89526 -0.00212 -0.00293 -0.02988 -0.03308 1.86218 A13 2.03477 -0.00717 0.02362 -0.03403 -0.01043 2.02434 A14 1.89887 0.00265 -0.00224 0.02442 0.02226 1.92114 A15 1.89974 0.00334 -0.00207 0.01930 0.01722 1.91696 A16 1.86453 0.00267 -0.00877 0.01817 0.00909 1.87362 A17 1.86561 0.00087 -0.00857 -0.00850 -0.01733 1.84828 A18 1.89637 -0.00234 -0.00271 -0.02053 -0.02377 1.87260 A19 1.97046 -0.00155 0.01139 -0.00499 0.00549 1.97596 A20 1.89046 0.00060 -0.00384 0.01723 0.01279 1.90325 A21 1.91639 -0.00070 0.00110 -0.02656 -0.02560 1.89080 A22 1.89655 0.00325 -0.00268 0.03906 0.03610 1.93265 A23 1.90092 -0.00073 -0.00185 -0.01746 -0.01943 1.88149 A24 1.88724 -0.00080 -0.00445 -0.00647 -0.01066 1.87658 A25 1.91750 0.00084 0.00131 0.00711 0.00834 1.92584 A26 1.90658 -0.00023 -0.00077 -0.00368 -0.00445 1.90213 A27 1.95276 0.00062 0.00802 0.00505 0.01298 1.96575 A28 1.89841 -0.00048 -0.00233 -0.00482 -0.00712 1.89128 A29 1.88673 -0.00032 -0.00455 0.00167 -0.00304 1.88369 A30 1.90102 -0.00047 -0.00183 -0.00565 -0.00749 1.89353 A31 1.92735 0.00059 0.00318 0.00412 0.00721 1.93456 A32 1.92758 0.00217 0.00322 0.01651 0.01963 1.94721 A33 1.90692 0.00017 -0.00071 -0.00038 -0.00109 1.90583 A34 1.89939 -0.00109 -0.00214 -0.00451 -0.00683 1.89255 A35 1.90105 -0.00074 -0.00182 -0.00814 -0.00995 1.89110 A36 1.90117 -0.00117 -0.00180 -0.00810 -0.00991 1.89126 A37 1.93845 0.00102 0.00529 0.00871 0.01377 1.95222 A38 1.89580 -0.00038 -0.00282 -0.00641 -0.00914 1.88666 A39 1.93390 0.00219 0.00443 0.01729 0.02150 1.95540 A40 1.89818 -0.00078 -0.00237 -0.00956 -0.01186 1.88633 A41 1.89893 -0.00090 -0.00223 0.00085 -0.00185 1.89708 A42 1.89785 -0.00125 -0.00243 -0.01181 -0.01414 1.88371 A43 1.93157 0.00176 0.00398 0.01467 0.01841 1.94998 A44 1.95463 0.00040 0.00837 0.00532 0.01346 1.96809 A45 1.88507 -0.00062 -0.00486 -0.00929 -0.01404 1.87103 A46 1.88950 -0.00012 -0.00402 0.00836 0.00382 1.89332 A47 1.89649 -0.00111 -0.00269 -0.01270 -0.01528 1.88121 A48 1.90575 -0.00039 -0.00093 -0.00730 -0.00812 1.89763 A49 1.93975 0.00344 0.00554 0.02841 0.03338 1.97313 A50 1.94063 0.00330 0.00571 0.02744 0.03258 1.97321 A51 1.87907 -0.00280 -0.00601 -0.01050 -0.01750 1.86157 D1 -3.08962 0.00143 0.00989 0.01671 0.02671 -3.06291 D2 -0.96575 0.00327 0.01550 0.06610 0.08170 -0.88405 D3 1.05956 0.00155 0.00235 0.03359 0.03644 1.09600 D4 1.03122 -0.00376 -0.00304 -0.09150 -0.09498 0.93624 D5 -3.12809 -0.00192 0.00257 -0.04211 -0.03999 3.11510 D6 -1.10278 -0.00365 -0.01058 -0.07462 -0.08525 -1.18804 D7 -1.02845 0.00013 0.00357 -0.01311 -0.00959 -1.03804 D8 1.09542 0.00197 0.00918 0.03627 0.04540 1.14082 D9 3.12073 0.00024 -0.00397 0.00377 0.00014 3.12087 D10 3.09718 -0.00114 -0.00845 -0.03558 -0.04434 3.05283 D11 -1.09920 -0.00173 -0.00990 -0.04614 -0.05648 -1.15568 D12 0.98446 -0.00218 -0.01194 -0.05427 -0.06680 0.91766 D13 -0.98487 0.00218 0.01186 0.04636 0.05882 -0.92605 D14 1.10194 0.00159 0.01042 0.03580 0.04668 1.14862 D15 -3.09758 0.00114 0.00837 0.02767 0.03636 -3.06122 D16 1.05366 0.00049 0.00123 0.00892 0.01028 1.06395 D17 3.14047 -0.00010 -0.00021 -0.00164 -0.00186 3.13861 D18 -1.05906 -0.00055 -0.00226 -0.00976 -0.01218 -1.07123 D19 -3.13276 0.00155 0.00168 0.02544 0.02760 -3.10517 D20 -1.02265 0.00290 0.00467 0.04995 0.05542 -0.96723 D21 1.07643 0.00225 0.00556 0.03805 0.04425 1.12068 D22 0.98710 -0.00250 -0.01144 -0.07253 -0.08486 0.90224 D23 3.09721 -0.00115 -0.00845 -0.04802 -0.05704 3.04017 D24 -1.08690 -0.00180 -0.00755 -0.05993 -0.06821 -1.15511 D25 -1.07120 -0.00174 -0.00457 -0.05118 -0.05581 -1.12702 D26 1.03891 -0.00039 -0.00158 -0.02667 -0.02799 1.01092 D27 3.13799 -0.00104 -0.00069 -0.03857 -0.03916 3.09883 D28 3.09795 -0.00131 0.00362 -0.04103 -0.03697 3.06099 D29 -1.09223 -0.00035 0.00335 -0.01691 -0.01261 -1.10484 D30 -1.10972 -0.00131 0.00002 -0.03490 -0.03522 -1.14494 D31 0.98328 -0.00035 -0.00024 -0.01078 -0.01086 0.97242 D32 0.96182 0.00062 -0.00433 -0.00798 -0.01317 0.94865 D33 3.05482 0.00158 -0.00459 0.01614 0.01119 3.06601 D34 -3.14151 0.00048 0.00002 0.01392 0.01398 -3.12753 D35 -1.03283 0.00111 0.00273 0.03339 0.03627 -0.99656 D36 1.03088 0.00171 -0.00310 0.03366 0.03063 1.06151 D37 1.03208 -0.00136 -0.00288 -0.03351 -0.03667 0.99541 D38 3.14076 -0.00074 -0.00016 -0.01405 -0.01438 3.12638 D39 -1.07871 -0.00013 -0.00600 -0.01377 -0.02002 -1.09873 D40 -1.03876 -0.00094 0.00161 -0.01712 -0.01541 -1.05417 D41 1.06992 -0.00032 0.00432 0.00234 0.00688 1.07680 D42 3.13363 0.00028 -0.00151 0.00262 0.00124 3.13487 D43 -1.06156 0.00220 -0.00273 0.04519 0.04230 -1.01926 D44 3.12057 -0.00131 -0.00400 -0.01250 -0.01652 3.10405 D45 1.06324 -0.00030 0.00305 0.00025 0.00334 1.06657 D46 3.09482 0.00145 -0.00890 0.02197 0.01317 3.10799 D47 0.99376 -0.00206 -0.01017 -0.03572 -0.04564 0.94812 D48 -1.06357 -0.00105 -0.00312 -0.02296 -0.02579 -1.08936 D49 1.06722 0.00242 0.00381 0.04092 0.04446 1.11167 D50 -1.03384 -0.00109 0.00254 -0.01677 -0.01436 -1.04820 D51 -3.09117 -0.00007 0.00959 -0.00402 0.00549 -3.08568 D52 -3.11256 -0.00110 0.00553 -0.01502 -0.00954 -3.12209 D53 -1.03143 -0.00132 0.00300 -0.01887 -0.01596 -1.04739 D54 1.07491 -0.00166 0.00527 -0.02520 -0.02005 1.05486 D55 -1.01499 0.00089 0.00613 0.03025 0.03657 -0.97842 D56 1.06614 0.00067 0.00361 0.02640 0.03014 1.09628 D57 -3.11071 0.00033 0.00588 0.02007 0.02605 -3.08466 D58 1.03713 0.00136 -0.00192 0.03472 0.03280 1.06993 D59 3.11826 0.00114 -0.00444 0.03088 0.02637 -3.13855 D60 -1.05859 0.00079 -0.00217 0.02455 0.02228 -1.03631 D61 -3.12178 0.00019 0.00377 0.01383 0.01772 -3.10406 D62 -1.02004 0.00063 0.00517 0.02161 0.02700 -0.99304 D63 1.07082 0.00063 0.00450 0.02156 0.02623 1.09706 D64 1.01489 -0.00028 -0.00615 -0.01470 -0.02108 0.99381 D65 3.11663 0.00016 -0.00475 -0.00691 -0.01180 3.10483 D66 -1.07569 0.00016 -0.00542 -0.00697 -0.01257 -1.08826 D67 -1.04592 -0.00076 0.00024 -0.01184 -0.01164 -1.05755 D68 1.05582 -0.00032 0.00164 -0.00405 -0.00235 1.05347 D69 -3.13650 -0.00032 0.00097 -0.00411 -0.00312 -3.13962 Item Value Threshold Converged? Maximum Force 0.016493 0.000450 NO RMS Force 0.003392 0.000300 NO Maximum Displacement 0.147872 0.001800 NO RMS Displacement 0.034692 0.001200 NO Predicted change in Energy=-5.475797D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053451 -0.103658 -0.042937 2 6 0 0.005974 -0.017634 1.488159 3 6 0 1.410614 -0.000197 2.122332 4 6 0 1.456024 0.067162 3.666129 5 6 0 0.743543 1.300698 4.239355 6 1 0 0.821096 1.311807 5.331077 7 1 0 1.226178 2.204410 3.849675 8 1 0 -0.318361 1.333566 3.976721 9 6 0 2.921548 0.021982 4.127325 10 1 0 2.986392 0.029722 5.219940 11 1 0 3.433011 -0.872756 3.756302 12 1 0 3.447215 0.903946 3.744220 13 17 0 0.616553 -1.431159 4.337008 14 1 0 1.971800 -0.890176 1.817536 15 1 0 1.968389 0.874350 1.766993 16 1 0 -0.564698 0.865071 1.803933 17 1 0 -0.550880 -0.892196 1.834933 18 6 0 -1.486638 -0.002753 -0.565841 19 1 0 -1.520308 0.025608 -1.660609 20 1 0 -2.032499 -0.888331 -0.232752 21 1 0 -2.005668 0.880239 -0.175382 22 6 0 0.723293 -1.260841 -0.659042 23 1 0 0.672310 -1.246450 -1.753787 24 1 0 1.774958 -1.270375 -0.361283 25 1 0 0.253206 -2.184686 -0.315325 26 8 0 0.705838 1.146336 -0.521962 27 1 0 0.807797 1.182709 -1.486713 28 1 0 0.277981 1.976587 -0.255684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534661 0.000000 3 C 2.615833 1.541264 0.000000 4 C 4.008100 2.617898 1.545933 0.000000 5 C 4.576619 3.138644 2.572760 1.535522 0.000000 6 H 5.625691 4.147271 3.516380 2.173551 1.094529 7 H 4.702878 3.464554 2.806781 2.157394 1.096122 8 H 4.277083 2.850241 2.864792 2.201974 1.094394 9 C 5.124206 3.932854 2.510659 1.537044 2.528116 10 H 6.079170 4.776120 3.475506 2.181228 2.758133 11 H 5.213554 4.197652 2.742499 2.190902 3.491486 12 H 5.254758 4.216783 2.756036 2.161284 2.777123 13 Cl 4.625482 3.238334 2.753721 1.843842 2.736550 14 H 2.860351 2.175842 1.095397 2.144719 3.489091 15 H 2.884473 2.173582 1.096454 2.126215 2.791881 16 H 2.147263 1.097519 2.179891 2.861425 2.798669 17 H 2.096574 1.093251 2.173873 2.881199 3.502222 18 C 1.528933 2.539100 3.952259 5.154970 5.455511 19 H 2.187519 3.499449 4.785563 6.102001 6.446739 20 H 2.137375 2.806246 4.265001 5.318273 5.700701 21 H 2.190148 2.760480 4.210184 5.234655 5.217744 22 C 1.523807 2.582747 3.130124 4.583404 5.527765 23 H 2.181676 3.530468 4.137939 5.631631 6.512356 24 H 2.192179 2.849403 2.813263 4.255676 5.370298 25 H 2.121063 2.830157 3.471853 4.729648 5.756165 26 O 1.538984 2.425948 2.967076 4.389476 4.763968 27 H 2.116832 3.306601 3.845499 5.311914 5.727644 28 H 2.117198 2.663061 3.293249 4.518219 4.569348 6 7 8 9 10 6 H 0.000000 7 H 1.776339 0.000000 8 H 1.770061 1.777670 0.000000 9 C 2.743094 2.777475 3.498564 0.000000 10 H 2.518849 3.115325 3.763907 1.094565 0.000000 11 H 3.751576 3.787846 4.357663 1.095357 1.776561 12 H 3.095313 2.575914 3.797130 1.095881 1.776056 13 Cl 2.924701 3.718401 2.940676 2.732871 2.920595 14 H 4.303234 3.776507 3.853822 2.658793 3.667692 15 H 3.769661 2.580214 3.212944 2.684439 3.697644 16 H 3.815854 3.030863 2.236331 4.273507 4.997715 17 H 4.354649 4.099523 3.097634 4.260110 4.982017 18 C 6.467406 5.632736 4.877036 6.438829 7.313297 19 H 7.484661 6.530972 5.910576 7.295908 8.225102 20 H 6.628710 6.070439 5.059125 6.661946 7.467525 21 H 6.204671 5.329103 4.504716 6.597526 7.399564 22 C 6.519939 5.708711 5.413528 5.421002 6.430365 23 H 7.534063 6.604089 6.362124 6.423041 7.457644 24 H 6.323012 5.487027 5.475470 4.809622 5.857293 25 H 6.665570 6.128463 5.579108 5.632634 6.558435 26 O 5.856511 4.527856 4.617595 5.271566 6.278311 27 H 6.819025 5.449399 5.580331 6.110045 7.145268 28 H 5.652326 4.219591 4.322308 5.479023 6.411570 11 12 13 14 15 11 H 0.000000 12 H 1.776799 0.000000 13 Cl 2.929414 3.717090 0.000000 14 H 2.427809 3.017918 2.911546 0.000000 15 H 3.025697 2.469256 3.707804 1.765253 0.000000 16 H 4.776344 4.456643 3.617250 3.084623 2.533374 17 H 4.423056 4.780822 2.813141 2.522741 3.077665 18 C 6.606116 6.613745 5.522833 4.292877 4.260122 19 H 7.394954 7.393235 6.531444 5.013080 4.963852 20 H 6.766431 7.003986 5.309882 4.498677 4.807612 21 H 6.936163 6.715487 5.707914 4.788146 4.423346 22 C 5.195040 5.612019 5.000092 2.798142 3.463372 23 H 6.174317 6.523218 6.093850 3.817060 4.309698 24 H 4.456652 4.937537 4.841663 2.220484 3.027675 25 H 5.330147 6.018408 4.726947 3.029590 4.078676 26 O 5.460562 5.076830 5.501004 3.350118 2.628179 27 H 6.213364 5.865739 6.386283 4.070604 3.468236 28 H 5.845425 5.214770 5.728890 3.922447 2.857206 16 17 18 19 20 16 H 0.000000 17 H 1.757595 0.000000 18 C 2.686805 2.725888 0.000000 19 H 3.690655 3.741787 1.095653 0.000000 20 H 3.062179 2.543724 1.092319 1.770988 0.000000 21 H 2.448328 3.049476 1.096141 1.780974 1.769704 22 C 3.499238 2.824771 2.544655 2.773415 2.813339 23 H 4.318111 3.807965 2.760264 2.536609 3.123746 24 H 3.836963 3.221166 3.505241 3.771816 3.828734 25 H 3.802794 2.634520 2.801901 3.136963 2.629031 26 O 2.665176 3.360046 2.475739 2.740123 3.423741 27 H 3.579524 4.145427 2.741853 2.605608 3.732145 28 H 2.487488 3.645217 2.669806 3.002329 3.680570 21 22 23 24 25 21 H 0.000000 22 C 3.502197 0.000000 23 H 3.766396 1.096026 0.000000 24 H 4.353485 1.093046 1.776364 0.000000 25 H 3.809969 1.092068 1.767797 1.775895 0.000000 26 O 2.746487 2.411140 2.691457 2.647513 3.367979 27 H 3.118760 2.581302 2.447550 2.866987 3.608195 28 H 2.534459 3.292710 3.576000 3.576989 4.161774 26 27 28 26 O 0.000000 27 H 0.970806 0.000000 28 H 0.971227 1.557684 0.000000 Stoichiometry C8H18ClO(1+) Framework group C1[X(C8H18ClO)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.178541 -0.126408 0.004763 2 6 0 0.713504 -0.225082 -0.441459 3 6 0 -0.324977 0.492401 0.443002 4 6 0 -1.798815 0.368933 -0.006960 5 6 0 -2.045307 0.902627 -1.425495 6 1 0 -3.103946 0.810911 -1.687917 7 1 0 -1.771672 1.963488 -1.459891 8 1 0 -1.462986 0.369221 -2.183174 9 6 0 -2.696076 1.092184 1.010063 10 1 0 -3.751801 0.990473 0.739559 11 1 0 -2.558064 0.696171 2.021958 12 1 0 -2.443419 2.158502 1.019234 13 17 0 -2.263754 -1.415219 0.012759 14 1 0 -0.264983 0.119387 1.471182 15 1 0 -0.109113 1.566976 0.473029 16 1 0 0.645620 0.135218 -1.475927 17 1 0 0.505472 -1.298022 -0.468296 18 6 0 3.127597 -0.777821 -1.001512 19 1 0 4.177824 -0.628839 -0.727134 20 1 0 2.928444 -1.851800 -1.009652 21 1 0 2.972806 -0.398219 -2.018109 22 6 0 2.450263 -0.555997 1.441289 23 1 0 3.505023 -0.428142 1.710374 24 1 0 1.839248 -0.013889 2.167601 25 1 0 2.215075 -1.620215 1.510125 26 8 0 2.471548 1.384416 0.010226 27 1 0 3.356669 1.598762 0.346500 28 1 0 2.402858 1.788385 -0.870327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7876804 0.5388140 0.5103389 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 683.5011329116 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 2.74D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/556343/Gau-25472.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999691 0.024787 0.001509 -0.001375 Ang= 2.85 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9720000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1784. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1506 115. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1784. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1263 890. Error on total polarization charges = 0.00911 SCF Done: E(RB3LYP) = -850.937390826 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0063 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.007047573 -0.010915527 0.004331710 2 6 0.002625886 0.001149907 -0.000540468 3 6 -0.002603787 -0.002457600 0.000262322 4 6 0.005079624 0.010024239 -0.004937016 5 6 -0.000003168 -0.002716202 0.000579403 6 1 0.000350545 0.000319694 -0.000493347 7 1 -0.000110321 0.000146279 -0.000055966 8 1 0.001009447 -0.000563742 -0.000189183 9 6 -0.002537337 -0.001736523 0.001310537 10 1 -0.000121724 0.000305332 -0.000402674 11 1 -0.000935853 0.000626414 -0.000194304 12 1 -0.000125549 0.000153341 0.000027359 13 17 -0.002920624 -0.005866097 0.003034721 14 1 -0.000122353 0.000990893 -0.000594369 15 1 0.000439156 -0.000232371 -0.000758957 16 1 -0.000084429 -0.001397615 -0.000214632 17 1 -0.000796740 -0.000291177 0.002090829 18 6 0.002465444 0.001859048 -0.000610832 19 1 0.000779409 -0.000643199 0.000951111 20 1 -0.000698804 -0.000685868 0.000018866 21 1 0.001250690 -0.001030253 0.000461608 22 6 -0.000121163 0.001282128 -0.000147289 23 1 -0.001177659 0.000200559 0.000894724 24 1 -0.001158522 0.000668353 0.000667451 25 1 0.000547133 -0.001655849 -0.000172339 26 8 0.008631885 0.003687755 0.001798629 27 1 0.002341023 -0.001020271 -0.011692542 28 1 -0.004954637 0.009798352 0.004574648 ------------------------------------------------------------------- Cartesian Forces: Max 0.011692542 RMS 0.003170454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014769658 RMS 0.002125723 Search for a local minimum. Step number 3 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.29D-03 DEPred=-5.48D-03 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 3.75D-01 DXNew= 8.4853D-01 1.1242D+00 Trust test= 9.67D-01 RLast= 3.75D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00240 0.00369 0.03109 0.03152 Eigenvalues --- 0.03211 0.03518 0.04047 0.04629 0.04703 Eigenvalues --- 0.05203 0.05243 0.05324 0.05395 0.05643 Eigenvalues --- 0.05674 0.05729 0.05808 0.06011 0.06232 Eigenvalues --- 0.06897 0.07155 0.08773 0.08898 0.12527 Eigenvalues --- 0.12671 0.15034 0.15370 0.15667 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 --- 0.16075 0.16307 0.17960 0.18446 0.21097 Eigenvalues --- 0.22265 0.26216 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.28554 0.28687 0.31541 0.34175 Eigenvalues --- 0.34778 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34902 Eigenvalues --- 0.37953 0.39877 0.47861 RFO step: Lambda=-2.30640171D-03 EMin= 2.35599179D-03 Quartic linear search produced a step of 0.01234. Iteration 1 RMS(Cart)= 0.03597123 RMS(Int)= 0.00063193 Iteration 2 RMS(Cart)= 0.00076456 RMS(Int)= 0.00004865 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00004865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90009 -0.00117 -0.00037 -0.00714 -0.00751 2.89258 R2 2.88926 -0.00388 -0.00020 -0.01573 -0.01593 2.87334 R3 2.87958 -0.00185 -0.00032 -0.00982 -0.01014 2.86944 R4 2.90826 0.01477 0.00063 0.05254 0.05317 2.96142 R5 2.91257 -0.00341 -0.00037 -0.01456 -0.01493 2.89764 R6 2.07401 -0.00114 0.00014 -0.00175 -0.00161 2.07240 R7 2.06594 0.00130 0.00008 0.00455 0.00464 2.07058 R8 2.92139 -0.00128 -0.00036 -0.00671 -0.00707 2.91432 R9 2.07000 -0.00070 0.00012 -0.00079 -0.00067 2.06933 R10 2.07200 0.00028 0.00008 0.00176 0.00184 2.07383 R11 2.90172 -0.00289 -0.00023 -0.01210 -0.01234 2.88938 R12 2.90459 -0.00333 -0.00008 -0.01237 -0.01245 2.89215 R13 3.48436 0.00721 0.00096 0.03660 0.03756 3.52192 R14 2.06836 -0.00047 0.00004 -0.00078 -0.00075 2.06761 R15 2.07137 0.00010 0.00006 0.00111 0.00117 2.07255 R16 2.06810 -0.00095 0.00011 -0.00164 -0.00153 2.06657 R17 2.06843 -0.00040 0.00003 -0.00065 -0.00062 2.06780 R18 2.06992 -0.00088 0.00004 -0.00187 -0.00183 2.06809 R19 2.07092 0.00004 0.00006 0.00092 0.00098 2.07189 R20 2.07048 -0.00098 0.00003 -0.00224 -0.00220 2.06828 R21 2.06418 0.00090 0.00004 0.00303 0.00307 2.06725 R22 2.07141 -0.00125 0.00004 -0.00291 -0.00287 2.06854 R23 2.07119 -0.00084 0.00004 -0.00172 -0.00167 2.06952 R24 2.06556 -0.00094 0.00009 -0.00186 -0.00178 2.06378 R25 2.06371 0.00112 0.00004 0.00365 0.00370 2.06741 R26 1.83456 0.01183 -0.00079 0.01913 0.01835 1.85290 R27 1.83535 0.01180 -0.00078 0.01913 0.01835 1.85370 A1 1.95391 0.00045 0.00041 0.00860 0.00886 1.96277 A2 2.01110 -0.00053 0.00030 0.00623 0.00636 2.01746 A3 1.81925 0.00054 -0.00063 -0.00307 -0.00363 1.81562 A4 1.97106 0.00006 0.00065 0.00595 0.00639 1.97745 A5 1.87802 -0.00088 -0.00025 -0.01393 -0.01412 1.86390 A6 1.81261 0.00034 -0.00067 -0.00817 -0.00880 1.80381 A7 2.03357 -0.00143 0.00013 0.00133 0.00143 2.03500 A8 1.88809 -0.00001 0.00020 0.00013 0.00029 1.88838 A9 1.82543 0.00180 -0.00038 0.00946 0.00909 1.83452 A10 1.92452 0.00111 0.00032 0.00878 0.00908 1.93360 A11 1.92063 -0.00071 0.00007 -0.00530 -0.00524 1.91539 A12 1.86218 -0.00073 -0.00041 -0.01632 -0.01671 1.84548 A13 2.02434 -0.00214 -0.00013 -0.00472 -0.00485 2.01949 A14 1.92114 0.00038 0.00027 0.00362 0.00389 1.92502 A15 1.91696 0.00042 0.00021 0.00203 0.00224 1.91920 A16 1.87362 0.00118 0.00011 0.00845 0.00856 1.88219 A17 1.84828 0.00093 -0.00021 0.00191 0.00170 1.84998 A18 1.87260 -0.00069 -0.00029 -0.01217 -0.01246 1.86014 A19 1.97596 -0.00016 0.00007 0.00854 0.00845 1.98441 A20 1.90325 0.00117 0.00016 0.01255 0.01258 1.91584 A21 1.89080 -0.00005 -0.00032 -0.00401 -0.00424 1.88656 A22 1.93265 -0.00021 0.00045 0.00520 0.00544 1.93809 A23 1.88149 0.00001 -0.00024 -0.00892 -0.00914 1.87234 A24 1.87658 -0.00082 -0.00013 -0.01523 -0.01532 1.86126 A25 1.92584 0.00032 0.00010 0.00381 0.00391 1.92975 A26 1.90213 0.00025 -0.00005 0.00030 0.00024 1.90237 A27 1.96575 -0.00102 0.00016 -0.00288 -0.00272 1.96303 A28 1.89128 -0.00023 -0.00009 -0.00281 -0.00289 1.88839 A29 1.88369 0.00047 -0.00004 0.00243 0.00239 1.88608 A30 1.89353 0.00023 -0.00009 -0.00096 -0.00105 1.89248 A31 1.93456 0.00006 0.00009 0.00248 0.00257 1.93713 A32 1.94721 -0.00095 0.00024 -0.00266 -0.00242 1.94479 A33 1.90583 -0.00006 -0.00001 -0.00124 -0.00126 1.90458 A34 1.89255 0.00057 -0.00008 0.00321 0.00313 1.89568 A35 1.89110 -0.00001 -0.00012 -0.00180 -0.00193 1.88918 A36 1.89126 0.00041 -0.00012 -0.00001 -0.00014 1.89112 A37 1.95222 -0.00093 0.00017 -0.00265 -0.00248 1.94974 A38 1.88666 0.00081 -0.00011 0.00274 0.00263 1.88929 A39 1.95540 -0.00128 0.00027 -0.00399 -0.00373 1.95167 A40 1.88633 -0.00001 -0.00015 -0.00263 -0.00278 1.88355 A41 1.89708 0.00128 -0.00002 0.00797 0.00794 1.90502 A42 1.88371 0.00019 -0.00017 -0.00150 -0.00168 1.88204 A43 1.94998 -0.00118 0.00023 -0.00444 -0.00421 1.94577 A44 1.96809 -0.00161 0.00017 -0.00658 -0.00641 1.96168 A45 1.87103 0.00227 -0.00017 0.01163 0.01148 1.88251 A46 1.89332 0.00146 0.00005 0.00773 0.00776 1.90108 A47 1.88121 -0.00051 -0.00019 -0.00528 -0.00546 1.87576 A48 1.89763 -0.00040 -0.00010 -0.00318 -0.00327 1.89436 A49 1.97313 -0.00059 0.00041 0.00743 0.00770 1.98083 A50 1.97321 -0.00030 0.00040 0.00912 0.00938 1.98259 A51 1.86157 0.00128 -0.00022 0.01448 0.01403 1.87560 D1 -3.06291 -0.00032 0.00033 -0.02387 -0.02351 -3.08642 D2 -0.88405 0.00010 0.00101 -0.01097 -0.00994 -0.89399 D3 1.09600 0.00012 0.00045 -0.02499 -0.02453 1.07147 D4 0.93624 -0.00034 -0.00117 -0.04671 -0.04789 0.88835 D5 3.11510 0.00007 -0.00049 -0.03381 -0.03432 3.08079 D6 -1.18804 0.00009 -0.00105 -0.04783 -0.04890 -1.23694 D7 -1.03804 -0.00084 -0.00012 -0.03794 -0.03805 -1.07609 D8 1.14082 -0.00042 0.00056 -0.02504 -0.02448 1.11634 D9 3.12087 -0.00040 0.00000 -0.03906 -0.03907 3.08180 D10 3.05283 0.00024 -0.00055 -0.00950 -0.01008 3.04275 D11 -1.15568 0.00019 -0.00070 -0.01256 -0.01329 -1.16898 D12 0.91766 0.00018 -0.00082 -0.01503 -0.01589 0.90177 D13 -0.92605 -0.00004 0.00073 0.01289 0.01365 -0.91239 D14 1.14862 -0.00009 0.00058 0.00983 0.01044 1.15906 D15 -3.06122 -0.00010 0.00045 0.00736 0.00784 -3.05338 D16 1.06395 -0.00013 0.00013 -0.00223 -0.00210 1.06185 D17 3.13861 -0.00018 -0.00002 -0.00529 -0.00531 3.13330 D18 -1.07123 -0.00019 -0.00015 -0.00776 -0.00791 -1.07914 D19 -3.10517 -0.00019 0.00034 -0.03251 -0.03216 -3.13733 D20 -0.96723 -0.00035 0.00068 -0.03057 -0.02986 -0.99709 D21 1.12068 -0.00031 0.00055 -0.03076 -0.03020 1.09048 D22 0.90224 -0.00040 -0.00105 -0.05685 -0.05793 0.84431 D23 3.04017 -0.00056 -0.00070 -0.05491 -0.05563 2.98454 D24 -1.15511 -0.00051 -0.00084 -0.05510 -0.05596 -1.21107 D25 -1.12702 0.00042 -0.00069 -0.03832 -0.03901 -1.16603 D26 1.01092 0.00026 -0.00035 -0.03638 -0.03671 0.97421 D27 3.09883 0.00030 -0.00048 -0.03657 -0.03705 3.06178 D28 3.06099 -0.00083 -0.00046 -0.03668 -0.03720 3.02379 D29 -1.10484 0.00020 -0.00016 -0.00497 -0.00507 -1.10991 D30 -1.14494 -0.00045 -0.00043 -0.03485 -0.03536 -1.18030 D31 0.97242 0.00057 -0.00013 -0.00314 -0.00324 0.96918 D32 0.94865 -0.00062 -0.00016 -0.03868 -0.03887 0.90977 D33 3.06601 0.00040 0.00014 -0.00697 -0.00675 3.05926 D34 -3.12753 -0.00048 0.00017 -0.01847 -0.01828 3.13737 D35 -0.99656 -0.00017 0.00045 -0.00776 -0.00730 -1.00386 D36 1.06151 -0.00053 0.00038 -0.01925 -0.01885 1.04266 D37 0.99541 -0.00030 -0.00045 -0.02711 -0.02758 0.96783 D38 3.12638 0.00001 -0.00018 -0.01640 -0.01660 3.10978 D39 -1.09873 -0.00035 -0.00025 -0.02789 -0.02815 -1.12688 D40 -1.05417 0.00035 -0.00019 -0.00921 -0.00940 -1.06357 D41 1.07680 0.00066 0.00008 0.00150 0.00158 1.07838 D42 3.13487 0.00030 0.00002 -0.00998 -0.00997 3.12491 D43 -1.01926 0.00025 0.00052 0.01143 0.01199 -1.00728 D44 3.10405 -0.00024 -0.00020 -0.01067 -0.01091 3.09314 D45 1.06657 0.00012 0.00004 0.00283 0.00287 1.06944 D46 3.10799 0.00031 0.00016 0.00328 0.00348 3.11147 D47 0.94812 -0.00018 -0.00056 -0.01881 -0.01941 0.92871 D48 -1.08936 0.00018 -0.00032 -0.00531 -0.00563 -1.09500 D49 1.11167 0.00012 0.00055 0.01244 0.01303 1.12470 D50 -1.04820 -0.00037 -0.00018 -0.00965 -0.00987 -1.05806 D51 -3.08568 -0.00001 0.00007 0.00385 0.00391 -3.08177 D52 -3.12209 -0.00033 -0.00012 0.02400 0.02387 -3.09822 D53 -1.04739 -0.00028 -0.00020 0.02303 0.02282 -1.02457 D54 1.05486 -0.00047 -0.00025 0.02017 0.01991 1.07476 D55 -0.97842 0.00092 0.00045 0.05056 0.05102 -0.92740 D56 1.09628 0.00098 0.00037 0.04959 0.04997 1.14625 D57 -3.08466 0.00078 0.00032 0.04672 0.04705 -3.03760 D58 1.06993 -0.00018 0.00040 0.02981 0.03022 1.10014 D59 -3.13855 -0.00012 0.00033 0.02884 0.02916 -3.10939 D60 -1.03631 -0.00032 0.00027 0.02597 0.02625 -1.01006 D61 -3.10406 0.00008 0.00022 0.00934 0.00960 -3.09446 D62 -0.99304 0.00021 0.00033 0.01333 0.01370 -0.97934 D63 1.09706 0.00009 0.00032 0.01083 0.01120 1.10826 D64 0.99381 -0.00039 -0.00026 -0.01398 -0.01427 0.97954 D65 3.10483 -0.00027 -0.00015 -0.01000 -0.01016 3.09466 D66 -1.08826 -0.00039 -0.00016 -0.01249 -0.01266 -1.10092 D67 -1.05755 0.00020 -0.00014 0.00289 0.00273 -1.05483 D68 1.05347 0.00032 -0.00003 0.00688 0.00683 1.06030 D69 -3.13962 0.00021 -0.00004 0.00438 0.00433 -3.13529 Item Value Threshold Converged? Maximum Force 0.014770 0.000450 NO RMS Force 0.002126 0.000300 NO Maximum Displacement 0.156336 0.001800 NO RMS Displacement 0.036014 0.001200 NO Predicted change in Energy=-1.221750D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060756 -0.110291 -0.032493 2 6 0 0.008434 -0.020550 1.493995 3 6 0 1.408664 -0.021043 2.118943 4 6 0 1.454655 0.075924 3.657394 5 6 0 0.759844 1.318157 4.215890 6 1 0 0.860845 1.358261 5.304615 7 1 0 1.234704 2.212557 3.794698 8 1 0 -0.306061 1.345704 3.972969 9 6 0 2.905413 -0.005171 4.138047 10 1 0 2.957891 0.013794 5.230858 11 1 0 3.394689 -0.916496 3.780582 12 1 0 3.460265 0.858418 3.752765 13 17 0 0.576464 -1.411355 4.357555 14 1 0 1.956365 -0.921922 1.823034 15 1 0 1.986305 0.833693 1.744646 16 1 0 -0.559031 0.862651 1.811192 17 1 0 -0.559195 -0.884634 1.856932 18 6 0 -1.486013 -0.025334 -0.555329 19 1 0 -1.514735 0.009532 -1.648884 20 1 0 -2.023179 -0.922123 -0.232945 21 1 0 -2.015361 0.844819 -0.154299 22 6 0 0.743331 -1.234870 -0.660535 23 1 0 0.649643 -1.234066 -1.751662 24 1 0 1.801836 -1.187646 -0.395897 25 1 0 0.335727 -2.182633 -0.296539 26 8 0 0.679149 1.181203 -0.522845 27 1 0 0.808285 1.212665 -1.494309 28 1 0 0.233037 2.013736 -0.258057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530688 0.000000 3 C 2.606883 1.533364 0.000000 4 C 3.993296 2.604066 1.542190 0.000000 5 C 4.556600 3.124975 2.571306 1.528994 0.000000 6 H 5.611659 4.141080 3.514412 2.170331 1.094135 7 H 4.660604 3.432745 2.797747 2.152309 1.096744 8 H 4.268937 2.847959 2.871532 2.193639 1.093583 9 C 5.118849 3.922210 2.513422 1.530458 2.522047 10 H 6.068813 4.760737 3.476396 2.177008 2.750079 11 H 5.208609 4.183051 2.739922 2.182614 3.482180 12 H 5.259674 4.217791 2.766206 2.154962 2.778150 13 Cl 4.622915 3.233725 2.763496 1.863718 2.739331 14 H 2.858410 2.171445 1.095044 2.147624 3.489324 15 H 2.870504 2.168993 1.097425 2.124963 2.801064 16 H 2.143378 1.096665 2.178865 2.842944 2.780196 17 H 2.101899 1.095705 2.164927 2.867042 3.486665 18 C 1.520504 2.536360 3.940927 5.138562 5.441817 19 H 2.177414 3.492655 4.769037 6.080976 6.425090 20 H 2.133156 2.814712 4.256861 5.312830 5.705804 21 H 2.178887 2.749815 4.200154 5.211642 5.198496 22 C 1.518444 2.580047 3.105083 4.568224 5.504338 23 H 2.173264 3.523926 4.126634 5.623344 6.491352 24 H 2.182203 2.854837 2.799994 4.259849 5.351017 25 H 2.126387 2.826258 3.414413 4.688994 5.726903 26 O 1.567119 2.441662 2.992763 4.392886 4.741401 27 H 2.154611 3.330246 3.864981 5.315074 5.711379 28 H 2.156080 2.694151 3.342537 4.536323 4.558241 6 7 8 9 10 6 H 0.000000 7 H 1.774667 0.000000 8 H 1.770624 1.776843 0.000000 9 C 2.720310 2.797763 3.487933 0.000000 10 H 2.492114 3.141097 3.742947 1.094235 0.000000 11 H 3.730625 3.802198 4.341671 1.094388 1.777507 12 H 3.068397 2.605489 3.804096 1.096398 1.774973 13 Cl 2.940845 3.725967 2.920297 2.729385 2.909450 14 H 4.303581 3.772693 3.857839 2.664660 3.673130 15 H 3.770306 2.582418 3.237672 2.697558 3.710779 16 H 3.803377 2.995668 2.229487 4.262598 4.978294 17 H 4.351276 4.070086 3.084817 4.240336 4.955849 18 C 6.462276 5.597606 4.876219 6.427504 7.295873 19 H 7.470850 6.484236 5.903514 7.281929 8.205806 20 H 6.646977 6.054909 5.077523 6.651119 7.452525 21 H 6.191601 5.294167 4.495212 6.584887 7.377245 22 C 6.505471 5.654670 5.406472 5.404919 6.416537 23 H 7.520359 6.556188 6.351376 6.425523 7.459272 24 H 6.313711 5.426242 5.472484 4.813811 5.868585 25 H 6.647300 6.071579 5.575818 5.568678 6.500165 26 O 5.832979 4.473646 4.605436 5.299778 6.297667 27 H 6.800685 5.399556 5.581271 6.132251 7.161422 28 H 5.636232 4.179436 4.317230 5.526600 6.446145 11 12 13 14 15 11 H 0.000000 12 H 1.776344 0.000000 13 Cl 2.918933 3.719402 0.000000 14 H 2.429156 3.025755 2.927024 0.000000 15 H 3.031789 2.491126 3.722256 1.757620 0.000000 16 H 4.761907 4.463683 3.597835 3.084163 2.546371 17 H 4.397117 4.773727 2.796475 2.516065 3.073244 18 C 6.589047 6.618637 5.505570 4.279071 4.252624 19 H 7.378284 7.392499 6.516851 4.997035 4.944954 20 H 6.742530 7.008877 5.298130 4.479265 4.803095 21 H 6.917670 6.726649 5.671394 4.775545 4.429385 22 C 5.182140 5.589347 5.023965 2.781636 3.407174 23 H 6.183999 6.525090 6.112227 3.818822 4.276267 24 H 4.478134 4.914078 4.913949 2.240121 2.949876 25 H 5.251977 5.950428 4.723707 2.951007 3.998633 26 O 5.503997 5.110737 5.527224 3.399642 2.640253 27 H 6.248783 5.889845 6.417440 4.108444 3.467302 28 H 5.907022 5.276026 5.757870 3.989848 2.911575 16 17 18 19 20 16 H 0.000000 17 H 1.747884 0.000000 18 C 2.692255 2.723305 0.000000 19 H 3.689622 3.742103 1.094487 0.000000 20 H 3.083446 2.551909 1.093942 1.769571 0.000000 21 H 2.446297 3.025967 1.094624 1.783848 1.768709 22 C 3.493591 2.856025 2.538507 2.761202 2.816775 23 H 4.307092 3.821693 2.730068 2.498326 3.089949 24 H 3.827356 3.277427 3.490894 3.742039 3.837681 25 H 3.810102 2.668918 2.835427 3.171536 2.675326 26 O 2.661259 3.385930 2.478853 2.730184 3.436655 27 H 3.594218 4.183238 2.770943 2.620657 3.763715 28 H 2.496831 3.674420 2.683526 3.000990 3.702757 21 22 23 24 25 21 H 0.000000 22 C 3.491671 0.000000 23 H 3.738392 1.095142 0.000000 24 H 4.331314 1.092106 1.779832 0.000000 25 H 3.835794 1.094024 1.765136 1.774640 0.000000 26 O 2.740322 2.420844 2.710052 2.624497 3.388885 27 H 3.147049 2.586470 2.465338 2.820487 3.631255 28 H 2.536223 3.312978 3.598976 3.567769 4.197801 26 27 28 26 O 0.000000 27 H 0.980514 0.000000 28 H 0.980938 1.581436 0.000000 Stoichiometry C8H18ClO(1+) Framework group C1[X(C8H18ClO)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.170381 -0.145470 0.009245 2 6 0 0.705613 -0.239180 -0.425130 3 6 0 -0.318853 0.488860 0.453296 4 6 0 -1.787377 0.385873 -0.006246 5 6 0 -2.025259 0.904808 -1.424676 6 1 0 -3.087376 0.848760 -1.681381 7 1 0 -1.715213 1.955507 -1.477122 8 1 0 -1.464697 0.341010 -2.175559 9 6 0 -2.695505 1.097981 0.998995 10 1 0 -3.747893 0.996241 0.717077 11 1 0 -2.564303 0.698360 2.009328 12 1 0 -2.446124 2.165522 1.014912 13 17 0 -2.275459 -1.412682 0.014273 14 1 0 -0.263418 0.123235 1.484008 15 1 0 -0.087476 1.561038 0.488520 16 1 0 0.634940 0.097903 -1.466309 17 1 0 0.481348 -1.311521 -0.444043 18 6 0 3.110944 -0.833984 -0.967085 19 1 0 4.160120 -0.675126 -0.698947 20 1 0 2.913733 -1.909436 -0.932141 21 1 0 2.948127 -0.496563 -1.995598 22 6 0 2.448057 -0.497113 1.460078 23 1 0 3.512782 -0.403644 1.698737 24 1 0 1.873874 0.119506 2.154910 25 1 0 2.168232 -1.543910 1.611083 26 8 0 2.489517 1.387287 -0.059067 27 1 0 3.373967 1.618568 0.295427 28 1 0 2.428034 1.761191 -0.963863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7854432 0.5394916 0.5102790 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 683.2153537254 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 2.72D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/556343/Gau-25472.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999947 0.010076 0.000120 0.001989 Ang= 1.18 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9774075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 448. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1791 1773. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1659 177. Error on total polarization charges = 0.00908 SCF Done: E(RB3LYP) = -850.938918963 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0063 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.003809638 -0.005625908 0.002474612 2 6 -0.001156890 0.000295740 -0.000472047 3 6 0.000854633 -0.000674725 0.000438951 4 6 0.002845911 0.003558209 -0.001972353 5 6 -0.000793146 -0.000076968 0.000355704 6 1 0.000124993 -0.000074481 -0.000336846 7 1 -0.000085375 -0.000008709 -0.000004402 8 1 0.000529722 -0.000079539 -0.000086727 9 6 -0.000036659 -0.000530552 0.000592306 10 1 -0.000180369 0.000122414 -0.000379645 11 1 -0.000261203 0.000291676 -0.000134527 12 1 0.000009564 0.000067476 -0.000001913 13 17 -0.001793201 -0.003073779 0.001379919 14 1 -0.000605657 0.000074130 0.000174471 15 1 -0.000159271 0.000130397 -0.000180440 16 1 0.000323210 -0.000191735 -0.000198897 17 1 0.000072436 -0.000055773 0.000167141 18 6 -0.000509718 0.000414986 -0.000437058 19 1 0.000342704 -0.000249142 0.000451290 20 1 -0.000077823 -0.000186338 -0.000111705 21 1 0.000189138 -0.000326286 0.000178483 22 6 0.000351249 -0.000503511 -0.000701357 23 1 -0.000320762 0.000321969 0.000375845 24 1 -0.000312824 0.000129332 0.000260725 25 1 0.000301312 -0.000118012 0.000181026 26 8 0.005248764 0.005983194 -0.000801456 27 1 -0.000087273 -0.000819021 -0.001762223 28 1 -0.001003827 0.001204955 0.000551120 ------------------------------------------------------------------- Cartesian Forces: Max 0.005983194 RMS 0.001425678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007851656 RMS 0.000786535 Search for a local minimum. Step number 4 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -1.53D-03 DEPred=-1.22D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-01 DXNew= 1.4270D+00 7.1670D-01 Trust test= 1.25D+00 RLast= 2.39D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00239 0.00255 0.00370 0.03069 0.03118 Eigenvalues --- 0.03168 0.03214 0.03835 0.04635 0.04716 Eigenvalues --- 0.05228 0.05253 0.05322 0.05389 0.05654 Eigenvalues --- 0.05665 0.05739 0.05778 0.06140 0.06312 Eigenvalues --- 0.06970 0.07320 0.08765 0.08938 0.12513 Eigenvalues --- 0.12680 0.14405 0.15165 0.15638 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16072 Eigenvalues --- 0.16101 0.16325 0.17115 0.18195 0.18654 Eigenvalues --- 0.22035 0.25610 0.28519 0.28519 0.28519 Eigenvalues --- 0.28522 0.28541 0.29119 0.30887 0.34164 Eigenvalues --- 0.34797 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34863 Eigenvalues --- 0.38742 0.39878 0.45496 RFO step: Lambda=-4.11870037D-04 EMin= 2.32097582D-03 Quartic linear search produced a step of 0.40306. Iteration 1 RMS(Cart)= 0.02133597 RMS(Int)= 0.00019555 Iteration 2 RMS(Cart)= 0.00041138 RMS(Int)= 0.00003189 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00003189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89258 -0.00068 -0.00303 -0.00394 -0.00697 2.88561 R2 2.87334 0.00000 -0.00642 0.00133 -0.00509 2.86825 R3 2.86944 0.00008 -0.00409 -0.00012 -0.00420 2.86524 R4 2.96142 0.00785 0.02143 0.03055 0.05197 3.01340 R5 2.89764 0.00034 -0.00602 0.00293 -0.00309 2.89455 R6 2.07240 -0.00038 -0.00065 -0.00021 -0.00086 2.07154 R7 2.07058 0.00006 0.00187 -0.00001 0.00186 2.07244 R8 2.91432 -0.00055 -0.00285 -0.00262 -0.00548 2.90884 R9 2.06933 -0.00041 -0.00027 -0.00073 -0.00100 2.06833 R10 2.07383 0.00008 0.00074 0.00073 0.00147 2.07530 R11 2.88938 -0.00013 -0.00497 0.00032 -0.00465 2.88473 R12 2.89215 -0.00042 -0.00502 -0.00040 -0.00541 2.88673 R13 3.52192 0.00382 0.01514 0.02129 0.03643 3.55834 R14 2.06761 -0.00032 -0.00030 -0.00076 -0.00106 2.06655 R15 2.07255 -0.00005 0.00047 0.00025 0.00072 2.07327 R16 2.06657 -0.00050 -0.00062 -0.00104 -0.00166 2.06491 R17 2.06780 -0.00038 -0.00025 -0.00106 -0.00131 2.06649 R18 2.06809 -0.00031 -0.00074 -0.00044 -0.00118 2.06691 R19 2.07189 0.00005 0.00039 0.00068 0.00108 2.07297 R20 2.06828 -0.00047 -0.00089 -0.00103 -0.00192 2.06636 R21 2.06725 0.00015 0.00124 0.00042 0.00165 2.06890 R22 2.06854 -0.00028 -0.00116 -0.00009 -0.00125 2.06729 R23 2.06952 -0.00034 -0.00067 -0.00056 -0.00123 2.06829 R24 2.06378 -0.00023 -0.00072 -0.00009 -0.00080 2.06298 R25 2.06741 0.00005 0.00149 -0.00016 0.00133 2.06874 R26 1.85290 0.00171 0.00739 -0.00546 0.00194 1.85484 R27 1.85370 0.00163 0.00740 -0.00568 0.00171 1.85542 A1 1.96277 0.00011 0.00357 0.00332 0.00680 1.96957 A2 2.01746 -0.00003 0.00256 0.00127 0.00369 2.02115 A3 1.81562 -0.00002 -0.00146 -0.00459 -0.00602 1.80960 A4 1.97745 -0.00008 0.00258 0.00176 0.00420 1.98165 A5 1.86390 0.00019 -0.00569 0.00446 -0.00119 1.86272 A6 1.80381 -0.00015 -0.00355 -0.00765 -0.01117 1.79264 A7 2.03500 -0.00093 0.00058 -0.00255 -0.00198 2.03302 A8 1.88838 0.00021 0.00012 -0.00031 -0.00021 1.88817 A9 1.83452 0.00048 0.00366 -0.00201 0.00166 1.83618 A10 1.93360 0.00035 0.00366 0.00149 0.00514 1.93874 A11 1.91539 0.00004 -0.00211 0.00112 -0.00099 1.91440 A12 1.84548 -0.00008 -0.00673 0.00259 -0.00413 1.84135 A13 2.01949 0.00012 -0.00196 0.00443 0.00248 2.02197 A14 1.92502 -0.00014 0.00157 -0.00205 -0.00049 1.92453 A15 1.91920 -0.00025 0.00090 -0.00233 -0.00142 1.91778 A16 1.88219 -0.00001 0.00345 -0.00276 0.00070 1.88288 A17 1.84998 0.00013 0.00069 -0.00086 -0.00017 1.84981 A18 1.86014 0.00018 -0.00502 0.00367 -0.00135 1.85879 A19 1.98441 -0.00015 0.00340 0.00085 0.00411 1.98852 A20 1.91584 0.00028 0.00507 0.00211 0.00708 1.92291 A21 1.88656 -0.00013 -0.00171 -0.00431 -0.00596 1.88060 A22 1.93809 0.00008 0.00219 0.00399 0.00604 1.94413 A23 1.87234 -0.00001 -0.00368 -0.00258 -0.00624 1.86611 A24 1.86126 -0.00010 -0.00617 -0.00054 -0.00668 1.85458 A25 1.92975 -0.00015 0.00158 -0.00085 0.00073 1.93048 A26 1.90237 0.00011 0.00010 0.00024 0.00034 1.90271 A27 1.96303 -0.00021 -0.00110 0.00119 0.00010 1.96312 A28 1.88839 0.00003 -0.00117 -0.00013 -0.00130 1.88709 A29 1.88608 0.00023 0.00096 0.00076 0.00172 1.88781 A30 1.89248 -0.00000 -0.00042 -0.00128 -0.00170 1.89078 A31 1.93713 -0.00018 0.00103 -0.00065 0.00039 1.93752 A32 1.94479 -0.00024 -0.00097 0.00070 -0.00028 1.94451 A33 1.90458 0.00003 -0.00051 -0.00007 -0.00058 1.90400 A34 1.89568 0.00028 0.00126 0.00160 0.00286 1.89854 A35 1.88918 0.00005 -0.00078 -0.00068 -0.00145 1.88772 A36 1.89112 0.00007 -0.00006 -0.00096 -0.00102 1.89010 A37 1.94974 -0.00047 -0.00100 -0.00177 -0.00277 1.94698 A38 1.88929 0.00014 0.00106 -0.00117 -0.00011 1.88918 A39 1.95167 -0.00011 -0.00150 0.00320 0.00170 1.95337 A40 1.88355 0.00003 -0.00112 -0.00228 -0.00340 1.88014 A41 1.90502 0.00040 0.00320 0.00259 0.00579 1.91081 A42 1.88204 0.00002 -0.00068 -0.00079 -0.00147 1.88057 A43 1.94577 -0.00059 -0.00170 -0.00185 -0.00355 1.94222 A44 1.96168 -0.00039 -0.00258 -0.00036 -0.00294 1.95874 A45 1.88251 0.00040 0.00463 -0.00035 0.00428 1.88679 A46 1.90108 0.00051 0.00313 0.00198 0.00510 1.90619 A47 1.87576 0.00021 -0.00220 0.00265 0.00046 1.87622 A48 1.89436 -0.00010 -0.00132 -0.00198 -0.00329 1.89107 A49 1.98083 -0.00129 0.00310 -0.01272 -0.00968 1.97115 A50 1.98259 -0.00021 0.00378 -0.00331 0.00041 1.98300 A51 1.87560 0.00068 0.00565 -0.00489 0.00065 1.87625 D1 -3.08642 -0.00022 -0.00948 -0.00504 -0.01449 -3.10091 D2 -0.89399 -0.00028 -0.00401 -0.00524 -0.00923 -0.90321 D3 1.07147 -0.00005 -0.00989 -0.00336 -0.01323 1.05824 D4 0.88835 -0.00017 -0.01930 -0.01231 -0.03163 0.85672 D5 3.08079 -0.00023 -0.01383 -0.01251 -0.02636 3.05443 D6 -1.23694 -0.00000 -0.01971 -0.01064 -0.03037 -1.26731 D7 -1.07609 0.00004 -0.01534 -0.00084 -0.01618 -1.09227 D8 1.11634 -0.00002 -0.00987 -0.00104 -0.01091 1.10543 D9 3.08180 0.00021 -0.01575 0.00083 -0.01492 3.06688 D10 3.04275 0.00009 -0.00406 -0.02006 -0.02414 3.01861 D11 -1.16898 -0.00006 -0.00536 -0.02465 -0.03002 -1.19900 D12 0.90177 -0.00001 -0.00640 -0.02447 -0.03089 0.87087 D13 -0.91239 0.00007 0.00550 -0.01322 -0.00770 -0.92009 D14 1.15906 -0.00008 0.00421 -0.01781 -0.01358 1.14548 D15 -3.05338 -0.00003 0.00316 -0.01763 -0.01445 -3.06783 D16 1.06185 -0.00004 -0.00085 -0.01886 -0.01970 1.04214 D17 3.13330 -0.00019 -0.00214 -0.02345 -0.02558 3.10772 D18 -1.07914 -0.00015 -0.00319 -0.02327 -0.02646 -1.10559 D19 -3.13733 0.00008 -0.01296 0.01536 0.00240 -3.13493 D20 -0.99709 0.00002 -0.01204 0.01631 0.00429 -0.99281 D21 1.09048 -0.00007 -0.01217 0.01341 0.00124 1.09172 D22 0.84431 0.00004 -0.02335 0.00729 -0.01607 0.82824 D23 2.98454 -0.00002 -0.02242 0.00825 -0.01418 2.97037 D24 -1.21107 -0.00011 -0.02256 0.00534 -0.01722 -1.22829 D25 -1.16603 -0.00006 -0.01572 0.00568 -0.01004 -1.17607 D26 0.97421 -0.00012 -0.01480 0.00664 -0.00815 0.96605 D27 3.06178 -0.00021 -0.01493 0.00373 -0.01120 3.05058 D28 3.02379 -0.00001 -0.01499 0.00463 -0.01038 3.01341 D29 -1.10991 -0.00030 -0.00204 -0.01490 -0.01691 -1.12682 D30 -1.18030 0.00019 -0.01425 0.00821 -0.00608 -1.18639 D31 0.96918 -0.00010 -0.00130 -0.01132 -0.01261 0.95657 D32 0.90977 0.00011 -0.01567 0.00851 -0.00719 0.90258 D33 3.05926 -0.00018 -0.00272 -0.01103 -0.01372 3.04554 D34 3.13737 -0.00004 -0.00737 0.00163 -0.00573 3.13164 D35 -1.00386 -0.00009 -0.00294 -0.00040 -0.00333 -1.00720 D36 1.04266 -0.00011 -0.00760 0.00145 -0.00614 1.03652 D37 0.96783 0.00011 -0.01112 0.00282 -0.00830 0.95953 D38 3.10978 0.00007 -0.00669 0.00079 -0.00590 3.10388 D39 -1.12688 0.00005 -0.01134 0.00264 -0.00871 -1.13558 D40 -1.06357 -0.00003 -0.00379 -0.00190 -0.00568 -1.06926 D41 1.07838 -0.00007 0.00064 -0.00393 -0.00329 1.07509 D42 3.12491 -0.00009 -0.00402 -0.00208 -0.00609 3.11881 D43 -1.00728 0.00023 0.00483 0.04679 0.05164 -0.95563 D44 3.09314 0.00001 -0.00440 0.03921 0.03479 3.12793 D45 1.06944 0.00004 0.00116 0.04113 0.04229 1.11173 D46 3.11147 0.00035 0.00140 0.04853 0.04996 -3.12175 D47 0.92871 0.00012 -0.00782 0.04096 0.03311 0.96181 D48 -1.09500 0.00016 -0.00227 0.04288 0.04061 -1.05439 D49 1.12470 0.00009 0.00525 0.04600 0.05128 1.17598 D50 -1.05806 -0.00014 -0.00398 0.03843 0.03442 -1.02364 D51 -3.08177 -0.00010 0.00158 0.04035 0.04192 -3.03984 D52 -3.09822 -0.00018 0.00962 -0.02858 -0.01897 -3.11719 D53 -1.02457 -0.00017 0.00920 -0.02910 -0.01991 -1.04448 D54 1.07476 -0.00022 0.00802 -0.02977 -0.02176 1.05301 D55 -0.92740 0.00015 0.02056 -0.02194 -0.00137 -0.92877 D56 1.14625 0.00016 0.02014 -0.02246 -0.00231 1.14394 D57 -3.03760 0.00011 0.01897 -0.02313 -0.00416 -3.04176 D58 1.10014 0.00007 0.01218 -0.02196 -0.00978 1.09037 D59 -3.10939 0.00009 0.01175 -0.02248 -0.01072 -3.12011 D60 -1.01006 0.00003 0.01058 -0.02315 -0.01257 -1.02262 D61 -3.09446 0.00003 0.00387 0.01103 0.01493 -3.07953 D62 -0.97934 0.00010 0.00552 0.01311 0.01866 -0.96068 D63 1.10826 0.00006 0.00451 0.01230 0.01685 1.12510 D64 0.97954 -0.00005 -0.00575 0.00543 -0.00034 0.97920 D65 3.09466 0.00002 -0.00410 0.00751 0.00339 3.09806 D66 -1.10092 -0.00002 -0.00510 0.00671 0.00158 -1.09935 D67 -1.05483 -0.00002 0.00110 0.00673 0.00782 -1.04701 D68 1.06030 0.00004 0.00275 0.00881 0.01155 1.07185 D69 -3.13529 0.00000 0.00174 0.00800 0.00974 -3.12556 Item Value Threshold Converged? Maximum Force 0.007852 0.000450 NO RMS Force 0.000787 0.000300 NO Maximum Displacement 0.078632 0.001800 NO RMS Displacement 0.021348 0.001200 NO Predicted change in Energy=-3.602774D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068174 -0.112979 -0.022916 2 6 0 0.005219 -0.011872 1.498965 3 6 0 1.405614 -0.042032 2.118784 4 6 0 1.463379 0.074545 3.652569 5 6 0 0.746890 1.302867 4.207697 6 1 0 0.842573 1.345074 5.296258 7 1 0 1.208859 2.205738 3.789255 8 1 0 -0.316979 1.314101 3.958583 9 6 0 2.912540 0.010971 4.131557 10 1 0 2.965700 0.029473 5.223647 11 1 0 3.413400 -0.891617 3.769906 12 1 0 3.455791 0.883385 3.748010 13 17 0 0.602274 -1.435727 4.375924 14 1 0 1.927637 -0.960184 1.831638 15 1 0 2.004450 0.792083 1.729297 16 1 0 -0.544037 0.884673 1.809135 17 1 0 -0.582335 -0.859337 1.872206 18 6 0 -1.487618 -0.018482 -0.552067 19 1 0 -1.506698 0.031443 -1.644231 20 1 0 -2.026760 -0.922287 -0.250260 21 1 0 -2.021327 0.842079 -0.138130 22 6 0 0.738361 -1.233574 -0.649570 23 1 0 0.638283 -1.233590 -1.739476 24 1 0 1.796280 -1.178370 -0.385885 25 1 0 0.340873 -2.185252 -0.282492 26 8 0 0.696678 1.193046 -0.525030 27 1 0 0.830689 1.207862 -1.497265 28 1 0 0.249655 2.030940 -0.275786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527001 0.000000 3 C 2.600763 1.531729 0.000000 4 C 3.986228 2.602250 1.539293 0.000000 5 C 4.535090 3.100942 2.570259 1.526532 0.000000 6 H 5.590080 4.118482 3.512466 2.168261 1.093572 7 H 4.641111 3.407634 2.807428 2.150685 1.097126 8 H 4.236838 2.812780 2.862042 2.190848 1.092704 9 C 5.114653 3.922191 2.514933 1.527593 2.522863 10 H 6.062270 4.758090 3.475508 2.174233 2.752600 11 H 5.207028 4.188893 2.734813 2.179408 3.481049 12 H 5.256516 4.214990 2.777409 2.152450 2.779465 13 Cl 4.642085 3.265077 2.771718 1.882994 2.747565 14 H 2.853137 2.169253 1.094515 2.145224 3.487294 15 H 2.860972 2.167100 1.098204 2.122874 2.825744 16 H 2.139665 1.096212 2.180781 2.843286 2.755808 17 H 2.100690 1.096688 2.163500 2.868235 3.449128 18 C 1.517811 2.536797 3.937613 5.137703 5.421655 19 H 2.172296 3.488188 4.758912 6.072833 6.398456 20 H 2.131366 2.831534 4.262442 5.329804 5.702440 21 H 2.177203 2.741568 4.197527 5.205927 5.173157 22 C 1.516221 2.578034 3.086873 4.554693 5.479658 23 H 2.168277 3.518645 4.110326 5.609469 6.466396 24 H 2.177842 2.849786 2.777994 4.241430 5.325294 25 H 2.128147 2.830165 3.390161 4.674549 5.700318 26 O 1.594622 2.454893 3.002959 4.392176 4.734268 27 H 2.174001 3.338644 3.868925 5.310884 5.706368 28 H 2.182052 2.717089 3.371561 4.553304 4.569350 6 7 8 9 10 6 H 0.000000 7 H 1.773687 0.000000 8 H 1.770564 1.775351 0.000000 9 C 2.724173 2.799412 3.486813 0.000000 10 H 2.498749 3.143263 3.745216 1.093540 0.000000 11 H 3.733857 3.801840 4.337801 1.093763 1.778259 12 H 3.072318 2.607494 3.803111 1.096968 1.773940 13 Cl 2.938982 3.737967 2.929292 2.736783 2.907100 14 H 4.300600 3.791037 3.838563 2.683804 3.682760 15 H 3.791961 2.621986 3.260560 2.684329 3.703520 16 H 3.780831 2.956134 2.203654 4.254989 4.970767 17 H 4.314385 4.034617 3.024436 4.251618 4.960917 18 C 6.441427 5.573618 4.846868 6.426398 7.293368 19 H 7.444131 6.451711 5.869597 7.272539 8.195737 20 H 6.643633 6.047433 5.063510 6.668432 7.469550 21 H 6.163399 5.264789 4.462136 6.577538 7.367457 22 C 6.481756 5.635016 5.370239 5.397697 6.407107 23 H 7.496185 6.536160 6.314359 6.417960 7.449650 24 H 6.289998 5.406389 5.436237 4.802901 5.856047 25 H 6.620978 6.050893 5.537594 5.560638 6.489399 26 O 5.825100 4.461045 4.598363 5.290667 6.288852 27 H 6.794918 5.393149 5.576262 6.119664 7.149653 28 H 5.645320 4.180333 4.331837 5.531357 6.451863 11 12 13 14 15 11 H 0.000000 12 H 1.775643 0.000000 13 Cl 2.926729 3.730298 0.000000 14 H 2.443169 3.066999 2.907941 0.000000 15 H 2.997344 2.487957 3.732810 1.756933 0.000000 16 H 4.760372 4.444982 3.645092 3.084344 2.551418 17 H 4.423597 4.781442 2.829157 2.512325 3.072307 18 C 6.592556 6.613722 5.537267 4.269991 4.249256 19 H 7.373757 7.377559 6.545427 4.985945 4.928227 20 H 6.764468 7.021751 5.345748 4.469116 4.807116 21 H 6.914817 6.715847 5.696346 4.766807 4.438092 22 C 5.177311 5.586113 5.031399 2.765053 3.371243 23 H 6.178310 6.521690 6.118846 3.806579 4.242894 24 H 4.468546 4.908554 4.915964 2.232100 2.898278 25 H 5.247461 5.946780 4.725564 2.913445 3.959710 26 O 5.492984 5.095828 5.562258 3.421336 2.636859 27 H 6.230674 5.874466 6.444772 4.121324 3.458509 28 H 5.909166 5.271349 5.812102 4.025380 2.938440 16 17 18 19 20 16 H 0.000000 17 H 1.745570 0.000000 18 C 2.698390 2.720969 0.000000 19 H 3.685167 3.743430 1.093472 0.000000 20 H 3.115233 2.568110 1.094817 1.767264 0.000000 21 H 2.444593 3.001160 1.093963 1.786146 1.767934 22 C 3.489520 2.871175 2.537900 2.762229 2.811092 23 H 4.298553 3.830695 2.721375 2.492052 3.068734 24 H 3.814623 3.295234 3.486681 3.735873 3.834007 25 H 3.818692 2.693155 2.847971 3.190860 2.683618 26 O 2.661352 3.405127 2.497936 2.730714 3.459371 27 H 3.595358 4.198009 2.787807 2.620866 3.775920 28 H 2.508141 3.695914 2.700848 2.992559 3.728843 21 22 23 24 25 21 H 0.000000 22 C 3.490814 0.000000 23 H 3.734466 1.094491 0.000000 24 H 4.326398 1.091682 1.782194 0.000000 25 H 3.842598 1.094730 1.765479 1.772769 0.000000 26 O 2.767746 2.430171 2.714194 2.617652 3.405630 27 H 3.180415 2.586063 2.460970 2.803861 3.637144 28 H 2.567041 3.321987 3.598691 3.564245 4.217184 26 27 28 26 O 0.000000 27 H 0.981539 0.000000 28 H 0.981844 1.583372 0.000000 Stoichiometry C8H18ClO(1+) Framework group C1[X(C8H18ClO)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.167883 -0.161603 0.005475 2 6 0 0.708444 -0.233611 -0.437903 3 6 0 -0.313929 0.468620 0.460884 4 6 0 -1.778770 0.398570 -0.006831 5 6 0 -1.999579 0.906274 -1.429426 6 1 0 -3.058883 0.855324 -1.696222 7 1 0 -1.683010 1.955109 -1.487864 8 1 0 -1.434068 0.334820 -2.169452 9 6 0 -2.684898 1.120031 0.989144 10 1 0 -3.736057 1.025002 0.703026 11 1 0 -2.558624 0.726252 2.001719 12 1 0 -2.428623 2.186588 1.000007 13 17 0 -2.303241 -1.409749 0.017273 14 1 0 -0.265940 0.064870 1.477076 15 1 0 -0.071817 1.537025 0.537987 16 1 0 0.645531 0.134049 -1.468703 17 1 0 0.477342 -1.304207 -0.493949 18 6 0 3.114555 -0.834528 -0.971629 19 1 0 4.159980 -0.664619 -0.699786 20 1 0 2.932393 -1.913541 -0.937370 21 1 0 2.945923 -0.500325 -1.999552 22 6 0 2.436172 -0.521273 1.453779 23 1 0 3.501016 -0.438616 1.692913 24 1 0 1.863253 0.098519 2.146160 25 1 0 2.145063 -1.565773 1.604474 26 8 0 2.498109 1.397908 -0.035731 27 1 0 3.380083 1.612185 0.337935 28 1 0 2.457394 1.784924 -0.937162 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7775417 0.5384896 0.5087158 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 682.1759693300 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 2.72D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/556343/Gau-25472.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.002181 0.000998 0.002259 Ang= -0.38 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9850032. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 4.75D-15 for 1311 226. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 1350 235. Error on total polarization charges = 0.00905 SCF Done: E(RB3LYP) = -850.939297206 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0063 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.001435167 -0.002911094 0.001391594 2 6 -0.001917719 0.000101905 0.000245194 3 6 0.001916681 0.000063266 0.000154006 4 6 0.000087048 0.000188500 -0.000241461 5 6 -0.000373719 0.000624955 0.000534115 6 1 0.000145836 -0.000030343 -0.000042731 7 1 -0.000015631 -0.000188833 -0.000107931 8 1 0.000084182 -0.000116529 0.000150508 9 6 0.000623165 0.000107739 0.000178739 10 1 -0.000110631 -0.000047422 -0.000033171 11 1 -0.000023542 -0.000064102 -0.000044252 12 1 -0.000165055 -0.000111704 0.000007981 13 17 -0.000355135 -0.000014054 -0.000377981 14 1 -0.000309673 -0.000018217 0.000227801 15 1 -0.000483827 0.000031261 0.000007986 16 1 0.000618135 -0.000022769 -0.000225309 17 1 0.000246936 -0.000061055 -0.000243971 18 6 -0.000589841 0.000411239 -0.000361371 19 1 -0.000041091 0.000124470 -0.000149219 20 1 0.000448697 -0.000013854 0.000078167 21 1 0.000174247 0.000096209 -0.000086608 22 6 0.000375266 -0.000722417 -0.000756953 23 1 0.000061417 -0.000157650 0.000004279 24 1 -0.000010729 0.000047687 -0.000191627 25 1 -0.000013316 0.000416661 0.000218541 26 8 0.002277093 0.002385356 -0.000084984 27 1 -0.000361211 -0.000248579 -0.000521581 28 1 -0.000852420 0.000129377 0.000270239 ------------------------------------------------------------------- Cartesian Forces: Max 0.002911094 RMS 0.000666242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002473364 RMS 0.000326298 Search for a local minimum. Step number 5 out of a maximum of 157 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 DE= -3.78D-04 DEPred=-3.60D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 1.4270D+00 5.6003D-01 Trust test= 1.05D+00 RLast= 1.87D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00228 0.00237 0.00237 0.00237 0.00239 Eigenvalues --- 0.00244 0.00289 0.00374 0.02549 0.03073 Eigenvalues --- 0.03160 0.03355 0.03741 0.04647 0.04792 Eigenvalues --- 0.05218 0.05269 0.05315 0.05385 0.05662 Eigenvalues --- 0.05664 0.05753 0.05771 0.06239 0.06523 Eigenvalues --- 0.07026 0.07387 0.08797 0.08934 0.12511 Eigenvalues --- 0.12693 0.13277 0.15117 0.15653 0.15868 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16069 Eigenvalues --- 0.16123 0.16182 0.16692 0.18676 0.18800 Eigenvalues --- 0.22073 0.25318 0.28472 0.28519 0.28519 Eigenvalues --- 0.28538 0.28585 0.28954 0.30196 0.34208 Eigenvalues --- 0.34742 0.34810 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34850 0.34934 Eigenvalues --- 0.38990 0.39879 0.45472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-2.86683744D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.78933 0.21067 Iteration 1 RMS(Cart)= 0.05114991 RMS(Int)= 0.00079348 Iteration 2 RMS(Cart)= 0.00119050 RMS(Int)= 0.00001975 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00001975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88561 0.00022 0.00147 -0.00435 -0.00289 2.88273 R2 2.86825 0.00022 0.00107 -0.00300 -0.00192 2.86632 R3 2.86524 0.00083 0.00088 0.00008 0.00096 2.86621 R4 3.01340 0.00247 -0.01095 0.04201 0.03106 3.04445 R5 2.89455 0.00108 0.00065 0.00081 0.00146 2.89601 R6 2.07154 -0.00039 0.00018 -0.00171 -0.00153 2.07001 R7 2.07244 -0.00017 -0.00039 0.00087 0.00047 2.07291 R8 2.90884 0.00005 0.00115 -0.00448 -0.00333 2.90552 R9 2.06833 -0.00019 0.00021 -0.00109 -0.00088 2.06746 R10 2.07530 -0.00025 -0.00031 0.00014 -0.00017 2.07514 R11 2.88473 0.00051 0.00098 -0.00171 -0.00073 2.88400 R12 2.88673 0.00034 0.00114 -0.00247 -0.00133 2.88540 R13 3.55834 0.00003 -0.00767 0.02306 0.01539 3.57373 R14 2.06655 -0.00003 0.00022 -0.00080 -0.00058 2.06598 R15 2.07327 -0.00011 -0.00015 0.00008 -0.00007 2.07320 R16 2.06491 -0.00012 0.00035 -0.00127 -0.00092 2.06399 R17 2.06649 -0.00004 0.00028 -0.00097 -0.00070 2.06579 R18 2.06691 0.00006 0.00025 -0.00063 -0.00038 2.06653 R19 2.07297 -0.00018 -0.00023 0.00007 -0.00016 2.07281 R20 2.06636 0.00016 0.00040 -0.00078 -0.00038 2.06599 R21 2.06890 -0.00019 -0.00035 0.00051 0.00017 2.06907 R22 2.06729 -0.00004 0.00026 -0.00107 -0.00081 2.06648 R23 2.06829 -0.00001 0.00026 -0.00090 -0.00064 2.06765 R24 2.06298 -0.00006 0.00017 -0.00059 -0.00042 2.06256 R25 2.06874 -0.00028 -0.00028 0.00009 -0.00020 2.06854 R26 1.85484 0.00047 -0.00041 0.00361 0.00320 1.85804 R27 1.85542 0.00056 -0.00036 0.00375 0.00339 1.85880 A1 1.96957 0.00016 -0.00143 0.00545 0.00397 1.97354 A2 2.02115 0.00016 -0.00078 0.00564 0.00485 2.02600 A3 1.80960 -0.00029 0.00127 -0.00827 -0.00699 1.80261 A4 1.98165 -0.00015 -0.00089 0.00417 0.00326 1.98490 A5 1.86272 -0.00030 0.00025 -0.00751 -0.00726 1.85546 A6 1.79264 0.00037 0.00235 -0.00357 -0.00120 1.79144 A7 2.03302 0.00007 0.00042 -0.00352 -0.00311 2.02991 A8 1.88817 -0.00001 0.00004 -0.00034 -0.00029 1.88787 A9 1.83618 -0.00008 -0.00035 0.00154 0.00119 1.83737 A10 1.93874 -0.00018 -0.00108 0.00137 0.00028 1.93902 A11 1.91440 -0.00000 0.00021 -0.00029 -0.00009 1.91432 A12 1.84135 0.00023 0.00087 0.00174 0.00261 1.84395 A13 2.02197 0.00001 -0.00052 -0.00191 -0.00244 2.01953 A14 1.92453 -0.00016 0.00010 -0.00351 -0.00342 1.92111 A15 1.91778 -0.00007 0.00030 0.00066 0.00096 1.91874 A16 1.88288 -0.00007 -0.00015 -0.00105 -0.00121 1.88168 A17 1.84981 0.00013 0.00004 0.00358 0.00362 1.85342 A18 1.85879 0.00019 0.00029 0.00289 0.00318 1.86197 A19 1.98852 0.00060 -0.00087 0.00620 0.00532 1.99384 A20 1.92291 -0.00012 -0.00149 0.00532 0.00380 1.92671 A21 1.88060 -0.00045 0.00125 -0.00982 -0.00856 1.87204 A22 1.94413 -0.00031 -0.00127 0.00455 0.00325 1.94738 A23 1.86611 -0.00007 0.00131 -0.00530 -0.00398 1.86213 A24 1.85458 0.00033 0.00141 -0.00256 -0.00115 1.85343 A25 1.93048 -0.00011 -0.00015 -0.00025 -0.00041 1.93007 A26 1.90271 -0.00020 -0.00007 -0.00127 -0.00134 1.90136 A27 1.96312 0.00003 -0.00002 -0.00023 -0.00025 1.96287 A28 1.88709 0.00013 0.00027 -0.00018 0.00010 1.88719 A29 1.88781 0.00005 -0.00036 0.00193 0.00157 1.88937 A30 1.89078 0.00012 0.00036 0.00002 0.00038 1.89115 A31 1.93752 -0.00013 -0.00008 -0.00077 -0.00086 1.93666 A32 1.94451 -0.00005 0.00006 -0.00064 -0.00058 1.94393 A33 1.90400 -0.00009 0.00012 -0.00088 -0.00076 1.90324 A34 1.89854 0.00008 -0.00060 0.00219 0.00158 1.90013 A35 1.88772 0.00012 0.00031 0.00009 0.00040 1.88812 A36 1.89010 0.00008 0.00022 0.00005 0.00027 1.89037 A37 1.94698 0.00016 0.00058 -0.00088 -0.00030 1.94668 A38 1.88918 -0.00055 0.00002 -0.00370 -0.00368 1.88550 A39 1.95337 -0.00011 -0.00036 -0.00001 -0.00036 1.95301 A40 1.88014 0.00021 0.00072 -0.00056 0.00016 1.88030 A41 1.91081 -0.00004 -0.00122 0.00339 0.00217 1.91298 A42 1.88057 0.00035 0.00031 0.00172 0.00203 1.88260 A43 1.94222 0.00031 0.00075 0.00040 0.00114 1.94336 A44 1.95874 0.00012 0.00062 -0.00162 -0.00100 1.95774 A45 1.88679 -0.00055 -0.00090 -0.00121 -0.00212 1.88468 A46 1.90619 -0.00017 -0.00108 0.00329 0.00221 1.90840 A47 1.87622 0.00013 -0.00010 0.00097 0.00087 1.87709 A48 1.89107 0.00016 0.00069 -0.00184 -0.00115 1.88992 A49 1.97115 -0.00051 0.00204 -0.01268 -0.01073 1.96042 A50 1.98300 -0.00095 -0.00009 -0.00986 -0.01003 1.97297 A51 1.87625 0.00048 -0.00014 -0.00171 -0.00201 1.87424 D1 -3.10091 0.00019 0.00305 -0.02045 -0.01739 -3.11830 D2 -0.90321 -0.00001 0.00194 -0.02158 -0.01963 -0.92284 D3 1.05824 0.00021 0.00279 -0.01903 -0.01623 1.04201 D4 0.85672 0.00009 0.00666 -0.03839 -0.03173 0.82499 D5 3.05443 -0.00011 0.00555 -0.03952 -0.03397 3.02046 D6 -1.26731 0.00011 0.00640 -0.03696 -0.03057 -1.29788 D7 -1.09227 -0.00025 0.00341 -0.03157 -0.02816 -1.12043 D8 1.10543 -0.00045 0.00230 -0.03270 -0.03040 1.07504 D9 3.06688 -0.00023 0.00314 -0.03014 -0.02700 3.03989 D10 3.01861 -0.00023 0.00509 -0.01813 -0.01305 3.00556 D11 -1.19900 -0.00023 0.00633 -0.02165 -0.01533 -1.21433 D12 0.87087 -0.00021 0.00651 -0.02190 -0.01539 0.85548 D13 -0.92009 0.00001 0.00162 0.00007 0.00169 -0.91840 D14 1.14548 0.00001 0.00286 -0.00345 -0.00059 1.14489 D15 -3.06783 0.00003 0.00305 -0.00369 -0.00065 -3.06848 D16 1.04214 0.00020 0.00415 -0.00659 -0.00243 1.03971 D17 3.10772 0.00021 0.00539 -0.01011 -0.00471 3.10300 D18 -1.10559 0.00022 0.00557 -0.01035 -0.00477 -1.11037 D19 -3.13493 -0.00002 -0.00051 -0.03000 -0.03050 3.11775 D20 -0.99281 0.00007 -0.00090 -0.02660 -0.02751 -1.02031 D21 1.09172 -0.00002 -0.00026 -0.03066 -0.03092 1.06080 D22 0.82824 -0.00026 0.00338 -0.04865 -0.04527 0.78297 D23 2.97037 -0.00017 0.00299 -0.04526 -0.04228 2.92809 D24 -1.22829 -0.00027 0.00363 -0.04931 -0.04569 -1.27398 D25 -1.17607 -0.00006 0.00212 -0.03958 -0.03746 -1.21354 D26 0.96605 0.00003 0.00172 -0.03619 -0.03447 0.93158 D27 3.05058 -0.00007 0.00236 -0.04024 -0.03788 3.01270 D28 3.01341 0.00036 0.00219 0.00826 0.01039 3.02380 D29 -1.12682 -0.00014 0.00356 -0.01183 -0.00825 -1.13506 D30 -1.18639 0.00027 0.00128 0.00711 0.00837 -1.17802 D31 0.95657 -0.00023 0.00266 -0.01298 -0.01027 0.94630 D32 0.90258 0.00015 0.00152 0.00689 0.00837 0.91095 D33 3.04554 -0.00035 0.00289 -0.01320 -0.01027 3.03527 D34 3.13164 0.00008 0.00121 -0.00646 -0.00525 3.12639 D35 -1.00720 -0.00014 0.00070 -0.01216 -0.01145 -1.01865 D36 1.03652 -0.00005 0.00129 -0.01032 -0.00903 1.02749 D37 0.95953 0.00019 0.00175 -0.00433 -0.00259 0.95695 D38 3.10388 -0.00003 0.00124 -0.01004 -0.00879 3.09509 D39 -1.13558 0.00007 0.00183 -0.00820 -0.00637 -1.14195 D40 -1.06926 0.00002 0.00120 -0.00709 -0.00589 -1.07515 D41 1.07509 -0.00019 0.00069 -0.01279 -0.01209 1.06300 D42 3.11881 -0.00010 0.00128 -0.01095 -0.00967 3.10914 D43 -0.95563 -0.00024 -0.01088 -0.03408 -0.04495 -1.00058 D44 3.12793 -0.00019 -0.00733 -0.04935 -0.05668 3.07125 D45 1.11173 -0.00027 -0.00891 -0.04362 -0.05252 1.05921 D46 -3.12175 0.00002 -0.01053 -0.02722 -0.03774 3.12369 D47 0.96181 0.00007 -0.00697 -0.04249 -0.04947 0.91235 D48 -1.05439 -0.00001 -0.00855 -0.03676 -0.04531 -1.09970 D49 1.17598 -0.00023 -0.01080 -0.03177 -0.04256 1.13341 D50 -1.02364 -0.00017 -0.00725 -0.04704 -0.05429 -1.07793 D51 -3.03984 -0.00025 -0.00883 -0.04131 -0.05014 -3.08998 D52 -3.11719 -0.00001 0.00400 0.01855 0.02254 -3.09464 D53 -1.04448 -0.00004 0.00419 0.01740 0.02159 -1.02289 D54 1.05301 -0.00002 0.00458 0.01641 0.02099 1.07400 D55 -0.92877 0.00005 0.00029 0.03443 0.03472 -0.89405 D56 1.14394 0.00002 0.00049 0.03328 0.03377 1.17770 D57 -3.04176 0.00004 0.00088 0.03229 0.03317 -3.00859 D58 1.09037 0.00024 0.00206 0.03067 0.03273 1.12310 D59 -3.12011 0.00021 0.00226 0.02952 0.03178 -3.08833 D60 -1.02262 0.00023 0.00265 0.02854 0.03118 -0.99144 D61 -3.07953 0.00031 -0.00315 0.01523 0.01208 -3.06745 D62 -0.96068 0.00028 -0.00393 0.01704 0.01311 -0.94757 D63 1.12510 0.00029 -0.00355 0.01614 0.01259 1.13770 D64 0.97920 -0.00015 0.00007 -0.00054 -0.00046 0.97874 D65 3.09806 -0.00017 -0.00071 0.00128 0.00056 3.09862 D66 -1.09935 -0.00017 -0.00033 0.00038 0.00005 -1.09930 D67 -1.04701 -0.00010 -0.00165 0.00492 0.00327 -1.04374 D68 1.07185 -0.00012 -0.00243 0.00673 0.00430 1.07614 D69 -3.12556 -0.00012 -0.00205 0.00583 0.00378 -3.12178 Item Value Threshold Converged? Maximum Force 0.002473 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.177368 0.001800 NO RMS Displacement 0.051256 0.001200 NO Predicted change in Energy=-1.506187D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071452 -0.120015 -0.020108 2 6 0 -0.001583 -0.016256 1.500228 3 6 0 1.400478 -0.036402 2.118598 4 6 0 1.455993 0.089915 3.649927 5 6 0 0.789014 1.347816 4.199424 6 1 0 0.904351 1.400982 5.285290 7 1 0 1.274345 2.228670 3.761071 8 1 0 -0.277134 1.390765 3.966133 9 6 0 2.894881 -0.043778 4.142991 10 1 0 2.936835 -0.030435 5.235274 11 1 0 3.355537 -0.967796 3.782629 12 1 0 3.482090 0.803210 3.767552 13 17 0 0.513032 -1.383220 4.369026 14 1 0 1.920652 -0.957590 1.839707 15 1 0 1.997097 0.795299 1.720882 16 1 0 -0.555178 0.877677 1.807350 17 1 0 -0.582927 -0.867646 1.874992 18 6 0 -1.489375 -0.060702 -0.555493 19 1 0 -1.504002 0.000954 -1.646928 20 1 0 -1.999595 -0.985456 -0.266838 21 1 0 -2.050104 0.777724 -0.133065 22 6 0 0.775225 -1.207177 -0.653895 23 1 0 0.648669 -1.227920 -1.740505 24 1 0 1.834471 -1.095911 -0.415359 25 1 0 0.434731 -2.171463 -0.263480 26 8 0 0.656561 1.228544 -0.516985 27 1 0 0.780394 1.248548 -1.492183 28 1 0 0.168210 2.044643 -0.265914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525474 0.000000 3 C 2.597621 1.532502 0.000000 4 C 3.980743 2.599424 1.537533 0.000000 5 C 4.549657 3.125922 2.572894 1.526147 0.000000 6 H 5.604719 4.141977 3.512855 2.167399 1.093268 7 H 4.650248 3.432068 2.800746 2.149331 1.097088 8 H 4.267889 2.852424 2.874817 2.189960 1.092218 9 C 5.112371 3.921027 2.516239 1.526887 2.524757 10 H 6.056142 4.752375 3.474780 2.172718 2.754214 11 H 5.188814 4.169536 2.731071 2.178217 3.481784 12 H 5.275071 4.236538 2.785158 2.151208 2.781325 13 Cl 4.604542 3.219227 2.768737 1.891138 2.750180 14 H 2.851126 2.167105 1.094051 2.142445 3.487659 15 H 2.854425 2.168416 1.098115 2.124046 2.812100 16 H 2.137518 1.095403 2.181057 2.839097 2.783865 17 H 2.100468 1.096939 2.164303 2.867841 3.491916 18 C 1.516793 2.538010 3.937335 5.136481 5.457492 19 H 2.171031 3.487428 4.755690 6.068456 6.422755 20 H 2.127815 2.837943 4.260458 5.332781 5.759165 21 H 2.175720 2.737607 4.199918 5.203540 5.211147 22 C 1.516730 2.581080 3.073821 4.546293 5.484787 23 H 2.169285 3.520414 4.108237 5.607604 6.475868 24 H 2.177416 2.864651 2.780620 4.251586 5.325505 25 H 2.126944 2.818857 3.341474 4.633741 5.694590 26 O 1.611056 2.460047 3.016588 4.393031 4.719776 27 H 2.183028 3.341518 3.882440 5.314147 5.692479 28 H 2.191712 2.719447 3.396341 4.562144 4.561820 6 7 8 9 10 6 H 0.000000 7 H 1.773473 0.000000 8 H 1.770928 1.775168 0.000000 9 C 2.711898 2.817094 3.485810 0.000000 10 H 2.486453 3.168707 3.736325 1.093171 0.000000 11 H 3.725240 3.814344 4.335064 1.093560 1.778802 12 H 3.050508 2.627950 3.810043 1.096885 1.773831 13 Cl 2.957102 3.740984 2.912332 2.741971 2.907788 14 H 4.297415 3.776454 3.855739 2.662572 3.663622 15 H 3.777029 2.596014 3.250824 2.716003 3.730401 16 H 3.807905 2.998227 2.236272 4.266990 4.976896 17 H 4.357615 4.073565 3.093024 4.232934 4.937727 18 C 6.479290 5.613564 4.901162 6.426332 7.288706 19 H 7.471003 6.475212 5.911280 7.271543 8.190649 20 H 6.704782 6.105189 5.150857 6.655016 7.453431 21 H 6.202889 5.321795 4.508067 6.588809 7.371686 22 C 6.487919 5.616591 5.403834 5.371830 6.382758 23 H 7.505884 6.527390 6.346680 6.408056 7.438493 24 H 6.292615 5.367415 5.462592 4.796874 5.854921 25 H 6.616023 6.021888 5.575468 5.476894 6.409432 26 O 5.810123 4.436628 4.582188 5.323932 6.314520 27 H 6.780320 5.366684 5.561637 6.156001 7.179465 28 H 5.636671 4.180192 4.305358 5.588799 6.498792 11 12 13 14 15 11 H 0.000000 12 H 1.775586 0.000000 13 Cl 2.931940 3.735981 0.000000 14 H 2.415356 3.042219 2.925750 0.000000 15 H 3.033918 2.528660 3.736450 1.758574 0.000000 16 H 4.754071 4.488594 3.579793 3.082043 2.555067 17 H 4.377283 4.785176 2.772571 2.505443 3.073379 18 C 6.566224 6.644587 5.478100 4.262590 4.250895 19 H 7.350761 7.404142 6.494311 4.980330 4.922481 20 H 6.713861 7.037364 5.287981 4.450465 4.805794 21 H 6.899308 6.769094 5.613215 4.761307 4.451659 22 C 5.137904 5.560393 5.032840 2.755422 3.338031 23 H 6.156282 6.518624 6.113010 3.809060 4.229997 24 H 4.466896 4.880374 4.971830 2.260947 2.857735 25 H 5.133314 5.863812 4.699742 2.846900 3.896198 26 O 5.531280 5.149930 5.542113 3.454143 2.644388 27 H 6.274327 5.929781 6.430510 4.155565 3.465485 28 H 5.968629 5.365799 5.775103 4.064246 2.975407 16 17 18 19 20 16 H 0.000000 17 H 1.746854 0.000000 18 C 2.708562 2.716628 0.000000 19 H 3.687946 3.742561 1.093272 0.000000 20 H 3.140040 2.570653 1.094904 1.767276 0.000000 21 H 2.451531 2.981970 1.093536 1.787003 1.768969 22 C 3.489172 2.890525 2.540178 2.764159 2.810445 23 H 4.297681 3.836463 2.708853 2.480501 3.040359 24 H 3.813910 3.337908 3.484143 3.723611 3.838531 25 H 3.816479 2.703448 2.871023 3.223665 2.707871 26 O 2.644608 3.413488 2.503734 2.729795 3.466920 27 H 3.578857 4.204140 2.782692 2.607470 3.771019 28 H 2.486669 3.691763 2.695166 2.979959 3.725705 21 22 23 24 25 21 H 0.000000 22 C 3.491931 0.000000 23 H 3.726909 1.094151 0.000000 24 H 4.322051 1.091459 1.783134 0.000000 25 H 3.858643 1.094627 1.765686 1.771765 0.000000 26 O 2.770680 2.442451 2.744318 2.607852 3.416654 27 H 3.174996 2.594868 2.492370 2.786954 3.650434 28 H 2.558055 3.330665 3.621454 3.558348 4.224522 26 27 28 26 O 0.000000 27 H 0.983232 0.000000 28 H 0.983637 1.585015 0.000000 Stoichiometry C8H18ClO(1+) Framework group C1[X(C8H18ClO)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.159410 -0.165638 0.017147 2 6 0 0.699680 -0.257870 -0.416155 3 6 0 -0.315698 0.490399 0.454285 4 6 0 -1.780074 0.405515 -0.006588 5 6 0 -2.019370 0.905412 -1.428546 6 1 0 -3.083182 0.862923 -1.677009 7 1 0 -1.694123 1.950880 -1.497924 8 1 0 -1.470702 0.324384 -2.173067 9 6 0 -2.694784 1.105201 0.995974 10 1 0 -3.744921 0.986098 0.716602 11 1 0 -2.551240 0.714056 2.007049 12 1 0 -2.462475 2.177166 1.004984 13 17 0 -2.270786 -1.420698 0.016963 14 1 0 -0.267510 0.126061 1.484762 15 1 0 -0.066050 1.559294 0.485843 16 1 0 0.633083 0.060856 -1.462044 17 1 0 0.465948 -1.329617 -0.417943 18 6 0 3.103230 -0.904711 -0.912174 19 1 0 4.149032 -0.710512 -0.659529 20 1 0 2.925041 -1.978363 -0.792442 21 1 0 2.925663 -0.650062 -1.960718 22 6 0 2.435070 -0.410965 1.488302 23 1 0 3.505067 -0.349847 1.708616 24 1 0 1.893348 0.285647 2.130602 25 1 0 2.106028 -1.426844 1.728989 26 8 0 2.496313 1.401093 -0.148237 27 1 0 3.386873 1.630359 0.199735 28 1 0 2.458191 1.706582 -1.082455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7683157 0.5412512 0.5105399 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 682.1746873804 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 2.73D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/556343/Gau-25472.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 0.016268 -0.000722 -0.001599 Ang= 1.88 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9720000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1785. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1796 1757. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1785. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1540 763. Error on total polarization charges = 0.00902 SCF Done: E(RB3LYP) = -850.939317031 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000260782 -0.000887136 0.000382607 2 6 -0.000932920 0.000111928 -0.000389633 3 6 0.000894326 0.000087956 0.000014326 4 6 -0.001044361 -0.001765035 0.000834141 5 6 0.000145316 0.000654609 -0.000143125 6 1 -0.000085574 -0.000093711 0.000150173 7 1 0.000051520 -0.000059912 0.000009465 8 1 -0.000217707 0.000011105 -0.000163847 9 6 0.000318442 0.000313567 -0.000083149 10 1 0.000040099 0.000011278 0.000135708 11 1 0.000070646 -0.000103076 0.000052842 12 1 -0.000089559 0.000010304 -0.000094442 13 17 0.000886850 0.000673087 0.000130427 14 1 -0.000120165 -0.000221254 -0.000017129 15 1 -0.000251182 -0.000004153 0.000079583 16 1 -0.000042073 0.000298799 0.000504001 17 1 0.000415898 0.000287153 -0.000404250 18 6 -0.000066884 -0.000001577 -0.000015413 19 1 -0.000236924 0.000130068 -0.000155568 20 1 0.000089560 0.000061377 0.000008478 21 1 -0.000430243 0.000188052 -0.000015883 22 6 -0.000082551 0.000025119 -0.000306789 23 1 0.000253991 0.000286276 -0.000072885 24 1 0.000181529 0.000005773 -0.000091948 25 1 -0.000078746 0.000111218 0.000247702 26 8 0.000413383 0.001428088 -0.001092656 27 1 -0.000342637 -0.000131432 0.001208984 28 1 0.000520749 -0.001428470 -0.000711721 ------------------------------------------------------------------- Cartesian Forces: Max 0.001765035 RMS 0.000479075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001617285 RMS 0.000316529 Search for a local minimum. Step number 6 out of a maximum of 157 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 DE= -1.98D-05 DEPred=-1.51D-04 R= 1.32D-01 Trust test= 1.32D-01 RLast= 2.29D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00216 0.00237 0.00237 0.00238 0.00238 Eigenvalues --- 0.00241 0.00356 0.00439 0.02267 0.03094 Eigenvalues --- 0.03288 0.03410 0.03878 0.04649 0.04754 Eigenvalues --- 0.05211 0.05280 0.05317 0.05390 0.05672 Eigenvalues --- 0.05678 0.05778 0.05785 0.06375 0.06673 Eigenvalues --- 0.07065 0.07519 0.08752 0.08926 0.11826 Eigenvalues --- 0.12532 0.12771 0.15136 0.15724 0.15834 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16044 0.16105 Eigenvalues --- 0.16140 0.16320 0.16756 0.18871 0.19128 Eigenvalues --- 0.22076 0.25161 0.28421 0.28519 0.28531 Eigenvalues --- 0.28545 0.28643 0.28731 0.29920 0.34299 Eigenvalues --- 0.34720 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34837 0.34893 0.35046 Eigenvalues --- 0.38760 0.39892 0.46844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.27032719D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.70334 0.58654 -0.28988 Iteration 1 RMS(Cart)= 0.02172780 RMS(Int)= 0.00013189 Iteration 2 RMS(Cart)= 0.00021194 RMS(Int)= 0.00000968 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88273 0.00064 -0.00116 0.00288 0.00172 2.88445 R2 2.86632 0.00067 -0.00090 0.00248 0.00158 2.86790 R3 2.86621 -0.00006 -0.00150 0.00191 0.00041 2.86661 R4 3.04445 0.00036 0.00585 -0.01003 -0.00417 3.04028 R5 2.89601 0.00090 -0.00133 0.00319 0.00186 2.89787 R6 2.07001 0.00040 0.00021 0.00036 0.00057 2.07058 R7 2.07291 -0.00058 0.00040 -0.00135 -0.00095 2.07196 R8 2.90552 0.00082 -0.00060 0.00243 0.00183 2.90735 R9 2.06746 0.00013 -0.00003 0.00028 0.00025 2.06771 R10 2.07514 -0.00017 0.00048 -0.00086 -0.00038 2.07475 R11 2.88400 0.00040 -0.00113 0.00228 0.00115 2.88515 R12 2.88540 0.00030 -0.00117 0.00221 0.00103 2.88643 R13 3.57373 -0.00091 0.00599 -0.01084 -0.00485 3.56889 R14 2.06598 0.00014 -0.00014 0.00042 0.00028 2.06626 R15 2.07320 -0.00004 0.00023 -0.00036 -0.00013 2.07306 R16 2.06399 0.00025 -0.00021 0.00068 0.00047 2.06447 R17 2.06579 0.00014 -0.00017 0.00048 0.00031 2.06610 R18 2.06653 0.00010 -0.00023 0.00048 0.00025 2.06678 R19 2.07281 -0.00001 0.00036 -0.00049 -0.00014 2.07268 R20 2.06599 0.00017 -0.00044 0.00087 0.00043 2.06641 R21 2.06907 -0.00010 0.00043 -0.00073 -0.00030 2.06877 R22 2.06648 0.00036 -0.00012 0.00071 0.00058 2.06707 R23 2.06765 0.00004 -0.00017 0.00034 0.00017 2.06782 R24 2.06256 0.00016 -0.00011 0.00039 0.00028 2.06284 R25 2.06854 0.00000 0.00044 -0.00060 -0.00015 2.06839 R26 1.85804 -0.00125 -0.00039 -0.00122 -0.00161 1.85643 R27 1.85880 -0.00162 -0.00051 -0.00149 -0.00199 1.85681 A1 1.97354 -0.00029 0.00079 -0.00145 -0.00068 1.97285 A2 2.02600 0.00007 -0.00037 0.00038 -0.00004 2.02596 A3 1.80261 0.00044 0.00033 0.00201 0.00235 1.80496 A4 1.98490 0.00029 0.00025 -0.00019 0.00002 1.98493 A5 1.85546 0.00003 0.00181 -0.00189 -0.00007 1.85539 A6 1.79144 -0.00055 -0.00288 0.00150 -0.00138 1.79006 A7 2.02991 0.00031 0.00035 0.00042 0.00077 2.03068 A8 1.88787 0.00028 0.00003 0.00174 0.00176 1.88964 A9 1.83737 -0.00031 0.00013 -0.00165 -0.00153 1.83585 A10 1.93902 -0.00041 0.00141 -0.00298 -0.00157 1.93745 A11 1.91432 0.00003 -0.00026 -0.00013 -0.00039 1.91392 A12 1.84395 0.00010 -0.00197 0.00299 0.00102 1.84498 A13 2.01953 0.00068 0.00144 -0.00040 0.00104 2.02058 A14 1.92111 -0.00005 0.00087 0.00035 0.00122 1.92234 A15 1.91874 -0.00049 -0.00070 -0.00207 -0.00277 1.91597 A16 1.88168 -0.00017 0.00056 0.00040 0.00096 1.88264 A17 1.85342 -0.00021 -0.00112 -0.00045 -0.00158 1.85185 A18 1.86197 0.00021 -0.00134 0.00245 0.00111 1.86308 A19 1.99384 -0.00049 -0.00039 -0.00163 -0.00206 1.99178 A20 1.92671 -0.00002 0.00092 -0.00243 -0.00155 1.92516 A21 1.87204 0.00057 0.00081 0.00286 0.00368 1.87573 A22 1.94738 0.00020 0.00079 -0.00222 -0.00148 1.94590 A23 1.86213 0.00006 -0.00063 0.00213 0.00152 1.86365 A24 1.85343 -0.00029 -0.00159 0.00202 0.00044 1.85388 A25 1.93007 -0.00003 0.00033 -0.00046 -0.00013 1.92994 A26 1.90136 -0.00005 0.00050 -0.00068 -0.00018 1.90118 A27 1.96287 -0.00008 0.00010 -0.00045 -0.00035 1.96252 A28 1.88719 0.00008 -0.00041 0.00099 0.00058 1.88777 A29 1.88937 0.00004 0.00003 -0.00014 -0.00010 1.88927 A30 1.89115 0.00005 -0.00060 0.00084 0.00023 1.89139 A31 1.93666 0.00006 0.00037 -0.00027 0.00009 1.93675 A32 1.94393 0.00011 0.00009 0.00024 0.00033 1.94426 A33 1.90324 -0.00020 0.00006 -0.00061 -0.00055 1.90268 A34 1.90013 -0.00007 0.00036 -0.00075 -0.00039 1.89974 A35 1.88812 0.00006 -0.00054 0.00085 0.00031 1.88843 A36 1.89037 0.00004 -0.00038 0.00059 0.00022 1.89058 A37 1.94668 0.00028 -0.00071 0.00184 0.00112 1.94780 A38 1.88550 -0.00020 0.00106 -0.00183 -0.00077 1.88473 A39 1.95301 0.00039 0.00060 0.00032 0.00092 1.95393 A40 1.88030 -0.00004 -0.00103 0.00126 0.00022 1.88052 A41 1.91298 -0.00033 0.00104 -0.00238 -0.00134 1.91164 A42 1.88260 -0.00011 -0.00103 0.00083 -0.00020 1.88240 A43 1.94336 -0.00005 -0.00137 0.00165 0.00028 1.94364 A44 1.95774 0.00012 -0.00055 0.00086 0.00031 1.95804 A45 1.88468 -0.00029 0.00187 -0.00295 -0.00108 1.88360 A46 1.90840 -0.00015 0.00082 -0.00223 -0.00141 1.90699 A47 1.87709 0.00031 -0.00012 0.00160 0.00148 1.87857 A48 1.88992 0.00008 -0.00061 0.00111 0.00050 1.89042 A49 1.96042 -0.00029 0.00038 -0.00131 -0.00094 1.95948 A50 1.97297 -0.00020 0.00309 -0.00483 -0.00174 1.97123 A51 1.87424 0.00004 0.00078 -0.00228 -0.00149 1.87275 D1 -3.11830 0.00009 0.00096 0.00323 0.00420 -3.11411 D2 -0.92284 -0.00000 0.00315 0.00099 0.00415 -0.91869 D3 1.04201 0.00009 0.00098 0.00438 0.00536 1.04737 D4 0.82499 -0.00011 0.00025 0.00471 0.00495 0.82994 D5 3.02046 -0.00020 0.00244 0.00247 0.00490 3.02535 D6 -1.29788 -0.00011 0.00027 0.00585 0.00611 -1.29177 D7 -1.12043 0.00024 0.00366 0.00150 0.00516 -1.11526 D8 1.07504 0.00016 0.00585 -0.00074 0.00511 1.08015 D9 3.03989 0.00025 0.00369 0.00264 0.00633 3.04621 D10 3.00556 0.00010 -0.00313 0.00005 -0.00308 3.00248 D11 -1.21433 0.00008 -0.00415 0.00152 -0.00264 -1.21697 D12 0.85548 0.00004 -0.00439 0.00156 -0.00283 0.85265 D13 -0.91840 0.00019 -0.00274 -0.00109 -0.00382 -0.92222 D14 1.14489 0.00018 -0.00376 0.00037 -0.00338 1.14151 D15 -3.06848 0.00014 -0.00400 0.00042 -0.00358 -3.07205 D16 1.03971 -0.00031 -0.00499 -0.00052 -0.00551 1.03420 D17 3.10300 -0.00032 -0.00602 0.00095 -0.00507 3.09793 D18 -1.11037 -0.00036 -0.00625 0.00099 -0.00526 -1.11563 D19 3.11775 0.00004 0.00974 -0.00573 0.00401 3.12177 D20 -1.02031 -0.00010 0.00940 -0.00680 0.00261 -1.01770 D21 1.06080 -0.00012 0.00953 -0.00682 0.00272 1.06352 D22 0.78297 0.00010 0.00877 -0.00369 0.00508 0.78806 D23 2.92809 -0.00004 0.00843 -0.00475 0.00368 2.93177 D24 -1.27398 -0.00006 0.00856 -0.00477 0.00378 -1.27019 D25 -1.21354 0.00026 0.00820 -0.00224 0.00596 -1.20758 D26 0.93158 0.00012 0.00786 -0.00330 0.00456 0.93614 D27 3.01270 0.00010 0.00799 -0.00333 0.00466 3.01736 D28 3.02380 0.00013 -0.00609 -0.00030 -0.00638 3.01743 D29 -1.13506 -0.00019 -0.00245 -0.00789 -0.01033 -1.14540 D30 -1.17802 0.00002 -0.00425 -0.00182 -0.00607 -1.18409 D31 0.94630 -0.00030 -0.00061 -0.00942 -0.01003 0.93627 D32 0.91095 0.00010 -0.00457 -0.00214 -0.00672 0.90423 D33 3.03527 -0.00022 -0.00093 -0.00974 -0.01068 3.02459 D34 3.12639 -0.00000 -0.00010 -0.00354 -0.00364 3.12275 D35 -1.01865 0.00024 0.00243 -0.00302 -0.00060 -1.01925 D36 1.02749 0.00017 0.00090 -0.00107 -0.00017 1.02732 D37 0.95695 -0.00028 -0.00164 -0.00369 -0.00533 0.95162 D38 3.09509 -0.00004 0.00090 -0.00318 -0.00228 3.09281 D39 -1.14195 -0.00011 -0.00064 -0.00123 -0.00186 -1.14381 D40 -1.07515 -0.00018 0.00010 -0.00552 -0.00541 -1.08056 D41 1.06300 0.00007 0.00263 -0.00500 -0.00237 1.06063 D42 3.10914 -0.00000 0.00110 -0.00305 -0.00195 3.10719 D43 -1.00058 0.00030 0.02830 -0.00004 0.02827 -0.97232 D44 3.07125 0.00044 0.02690 0.00631 0.03320 3.10445 D45 1.05921 0.00047 0.02784 0.00358 0.03142 1.09063 D46 3.12369 0.00002 0.02568 -0.00053 0.02515 -3.13434 D47 0.91235 0.00015 0.02427 0.00582 0.03008 0.94243 D48 -1.09970 0.00019 0.02521 0.00309 0.02831 -1.07139 D49 1.13341 -0.00004 0.02749 -0.00331 0.02419 1.15761 D50 -1.07793 0.00009 0.02609 0.00305 0.02913 -1.04881 D51 -3.08998 0.00013 0.02703 0.00032 0.02735 -3.06263 D52 -3.09464 0.00016 -0.01219 0.00637 -0.00582 -3.10046 D53 -1.02289 0.00021 -0.01218 0.00688 -0.00530 -1.02819 D54 1.07400 0.00018 -0.01253 0.00718 -0.00536 1.06865 D55 -0.89405 -0.00010 -0.01070 -0.00016 -0.01085 -0.90491 D56 1.17770 -0.00005 -0.01069 0.00035 -0.01033 1.16737 D57 -3.00859 -0.00008 -0.01105 0.00065 -0.01039 -3.01898 D58 1.12310 -0.00031 -0.01255 0.00233 -0.01021 1.11289 D59 -3.08833 -0.00026 -0.01254 0.00285 -0.00969 -3.09802 D60 -0.99144 -0.00028 -0.01289 0.00315 -0.00975 -1.00119 D61 -3.06745 -0.00037 0.00074 -0.00861 -0.00786 -3.07531 D62 -0.94757 -0.00035 0.00152 -0.00959 -0.00807 -0.95564 D63 1.13770 -0.00036 0.00115 -0.00911 -0.00795 1.12975 D64 0.97874 0.00014 0.00004 -0.00278 -0.00274 0.97600 D65 3.09862 0.00016 0.00082 -0.00376 -0.00295 3.09567 D66 -1.09930 0.00015 0.00044 -0.00327 -0.00283 -1.10213 D67 -1.04374 0.00013 0.00130 -0.00535 -0.00405 -1.04779 D68 1.07614 0.00015 0.00207 -0.00633 -0.00426 1.07189 D69 -3.12178 0.00014 0.00170 -0.00584 -0.00414 -3.12592 Item Value Threshold Converged? Maximum Force 0.001617 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.074981 0.001800 NO RMS Displacement 0.021726 0.001200 NO Predicted change in Energy=-5.974623D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070617 -0.117604 -0.019991 2 6 0 0.000059 -0.015798 1.501353 3 6 0 1.402281 -0.048388 2.121271 4 6 0 1.459518 0.081089 3.653247 5 6 0 0.770245 1.328812 4.200123 6 1 0 0.881323 1.384283 5.286468 7 1 0 1.242400 2.216990 3.762335 8 1 0 -0.296014 1.353824 3.963572 9 6 0 2.903836 -0.019147 4.140028 10 1 0 2.951162 0.004289 5.232084 11 1 0 3.381706 -0.936735 3.785288 12 1 0 3.471222 0.836507 3.754115 13 17 0 0.552711 -1.406504 4.382272 14 1 0 1.915776 -0.973704 1.843152 15 1 0 2.003842 0.779222 1.723030 16 1 0 -0.545619 0.882420 1.811199 17 1 0 -0.587592 -0.863333 1.873540 18 6 0 -1.488619 -0.039746 -0.555162 19 1 0 -1.503930 0.026129 -1.646566 20 1 0 -2.008908 -0.959480 -0.269061 21 1 0 -2.040343 0.803740 -0.130159 22 6 0 0.761757 -1.215784 -0.654248 23 1 0 0.638717 -1.231726 -1.741436 24 1 0 1.822162 -1.120694 -0.413192 25 1 0 0.405525 -2.175209 -0.266134 26 8 0 0.674351 1.218382 -0.518545 27 1 0 0.802347 1.231905 -1.492459 28 1 0 0.191919 2.039237 -0.275805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526385 0.000000 3 C 2.599851 1.533489 0.000000 4 C 3.984153 2.601933 1.538503 0.000000 5 C 4.539662 3.111996 2.572503 1.526756 0.000000 6 H 5.596460 4.130853 3.513177 2.167956 1.093417 7 H 4.634688 3.411860 2.801890 2.149677 1.097018 8 H 4.252609 2.833027 2.871320 2.190445 1.092469 9 C 5.114961 3.923587 2.516128 1.527435 2.524444 10 H 6.060553 4.756865 3.475480 2.173390 2.752400 11 H 5.202852 4.183303 2.734271 2.179038 3.482028 12 H 5.262968 4.224965 2.780240 2.151228 2.781468 13 Cl 4.629225 3.246410 2.770987 1.888573 2.749991 14 H 2.854815 2.168959 1.094183 2.144109 3.488428 15 H 2.854085 2.167105 1.097912 2.123539 2.821312 16 H 2.139844 1.095702 2.181023 2.838283 2.763643 17 H 2.099723 1.096436 2.164509 2.872273 3.473069 18 C 1.517629 2.538896 3.939629 5.139730 5.439499 19 H 2.172738 3.489003 4.759014 6.072320 6.407233 20 H 2.127854 2.839163 4.263799 5.338283 5.738778 21 H 2.177345 2.738013 4.200800 5.204365 5.189070 22 C 1.516947 2.582009 3.078407 4.552281 5.480872 23 H 2.169745 3.521654 4.111426 5.612468 6.471149 24 H 2.177937 2.864671 2.783818 4.255787 5.328159 25 H 2.126273 2.819835 3.349118 4.643634 5.688465 26 O 1.608848 2.461272 3.017154 4.394744 4.720934 27 H 2.179771 3.341159 3.880479 5.313619 5.693497 28 H 2.187768 2.723650 3.401343 4.569311 4.568708 6 7 8 9 10 6 H 0.000000 7 H 1.773911 0.000000 8 H 1.771187 1.775463 0.000000 9 C 2.715603 2.811286 3.486435 0.000000 10 H 2.488287 3.158492 3.738251 1.093332 0.000000 11 H 3.727275 3.810923 4.336366 1.093694 1.778795 12 H 3.058715 2.621725 3.808353 1.096813 1.774102 13 Cl 2.951956 3.740281 2.918057 2.740663 2.909482 14 H 4.299607 3.783811 3.847802 2.676393 3.676051 15 H 3.784737 2.608780 3.261830 2.699863 3.716369 16 H 3.790188 2.963953 2.217484 4.258522 4.970015 17 H 4.342530 4.050285 3.060888 4.247316 4.955338 18 C 6.462904 5.584989 4.876813 6.429533 7.294232 19 H 7.456606 6.449683 5.890288 7.274279 8.195374 20 H 6.686595 6.075616 5.118648 6.667784 7.469521 21 H 6.181667 5.284429 4.483738 6.584569 7.369389 22 C 6.485889 5.614371 5.389437 5.385678 6.397732 23 H 7.502918 6.523002 6.332922 6.418156 7.450175 24 H 6.296524 5.376921 5.455820 4.807831 5.865950 25 H 6.612697 6.018333 5.553075 5.504946 6.439013 26 O 5.811070 4.432362 4.587954 5.310780 6.302985 27 H 6.781099 5.364410 5.566824 6.140545 7.165467 28 H 5.642971 4.176324 4.322058 5.575932 6.487779 11 12 13 14 15 11 H 0.000000 12 H 1.775774 0.000000 13 Cl 2.929213 3.734084 0.000000 14 H 2.433559 3.057459 2.914171 0.000000 15 H 3.015945 2.506350 3.735606 1.759242 0.000000 16 H 4.757125 4.462291 3.613298 3.082967 2.553071 17 H 4.406302 4.785394 2.808748 2.505985 3.071835 18 C 6.585147 6.628553 5.514827 4.267798 4.249489 19 H 7.368962 7.387572 6.529097 4.987203 4.921971 20 H 6.745145 7.031596 5.328848 4.456994 4.805588 21 H 6.910759 6.742849 5.654303 4.764886 4.448634 22 C 5.162507 5.566576 5.044464 2.761769 3.342795 23 H 6.177029 6.519337 6.126805 3.814017 4.232021 24 H 4.482550 4.890449 4.968870 2.263064 2.864635 25 H 5.177403 5.884840 4.713836 2.858945 3.903851 26 O 5.522435 5.120932 5.560830 3.453113 2.642928 27 H 6.261845 5.899642 6.444842 4.150992 3.462352 28 H 5.960170 5.332977 5.805255 4.066876 2.977590 16 17 18 19 20 16 H 0.000000 17 H 1.747370 0.000000 18 C 2.709115 2.718223 0.000000 19 H 3.688866 3.744592 1.093497 0.000000 20 H 3.140269 2.572959 1.094744 1.767470 0.000000 21 H 2.451379 2.984028 1.093845 1.786592 1.768962 22 C 3.491436 2.886985 2.541078 2.767740 2.809030 23 H 4.300404 3.835049 2.711756 2.486391 3.041698 24 H 3.816643 3.332010 3.485667 3.728177 3.837168 25 H 3.816947 2.699168 2.869062 3.224516 2.703237 26 O 2.651207 3.412932 2.502532 2.727418 3.464852 27 H 3.585151 4.201417 2.782831 2.607021 3.768557 28 H 2.497553 3.694893 2.687828 2.967743 3.719676 21 22 23 24 25 21 H 0.000000 22 C 3.493553 0.000000 23 H 3.730509 1.094244 0.000000 24 H 4.324639 1.091608 1.782442 0.000000 25 H 3.856798 1.094546 1.766650 1.772142 0.000000 26 O 2.773506 2.439513 2.738569 2.607652 3.413567 27 H 3.181207 2.587552 2.481580 2.782007 3.642769 28 H 2.555516 3.326124 3.612050 3.558333 4.219867 26 27 28 26 O 0.000000 27 H 0.982382 0.000000 28 H 0.982582 1.582611 0.000000 Stoichiometry C8H18ClO(1+) Framework group C1[X(C8H18ClO)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.163837 -0.167597 0.012943 2 6 0 0.704112 -0.251102 -0.425324 3 6 0 -0.315331 0.474098 0.461473 4 6 0 -1.779188 0.403060 -0.006574 5 6 0 -2.004138 0.906458 -1.430291 6 1 0 -3.066160 0.869284 -1.687755 7 1 0 -1.672899 1.950258 -1.495196 8 1 0 -1.451981 0.323363 -2.170975 9 6 0 -2.689586 1.117811 0.990103 10 1 0 -3.739706 1.016532 0.703108 11 1 0 -2.560342 0.723891 2.002175 12 1 0 -2.438902 2.185536 1.001067 13 17 0 -2.294522 -1.413689 0.017136 14 1 0 -0.270266 0.084889 1.483100 15 1 0 -0.065265 1.541640 0.518328 16 1 0 0.636926 0.093186 -1.463359 17 1 0 0.473203 -1.322606 -0.452404 18 6 0 3.110651 -0.877837 -0.936953 19 1 0 4.156372 -0.686861 -0.680570 20 1 0 2.936071 -1.954727 -0.845883 21 1 0 2.932257 -0.596097 -1.978728 22 6 0 2.438108 -0.455520 1.476843 23 1 0 3.507242 -0.394054 1.701662 24 1 0 1.891533 0.218579 2.139002 25 1 0 2.113840 -1.479970 1.685131 26 8 0 2.499530 1.401490 -0.103967 27 1 0 3.386352 1.620427 0.257540 28 1 0 2.471556 1.731278 -1.029129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7718442 0.5389756 0.5088575 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 681.8025451833 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 2.73D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/556343/Gau-25472.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999979 -0.006290 0.000493 0.001336 Ang= -0.74 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9752427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1769. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1801 1720. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1769. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1803 1704. Error on total polarization charges = 0.00902 SCF Done: E(RB3LYP) = -850.939396378 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000401752 -0.000896870 0.000277336 2 6 -0.000435354 -0.000017628 -0.000200442 3 6 0.000561714 0.000172646 -0.000020080 4 6 -0.000648225 -0.000979938 0.000451976 5 6 0.000049394 0.000325068 -0.000003157 6 1 -0.000021118 -0.000040845 0.000032589 7 1 0.000020187 -0.000024821 0.000002835 8 1 -0.000036656 0.000003451 0.000026626 9 6 0.000205971 0.000154230 -0.000071844 10 1 0.000001902 -0.000035239 0.000048851 11 1 0.000028118 -0.000038494 0.000003255 12 1 -0.000033796 -0.000002009 -0.000013904 13 17 0.000395862 0.000609931 -0.000281360 14 1 -0.000063014 -0.000052747 0.000010034 15 1 -0.000128067 0.000021743 0.000008990 16 1 -0.000006580 0.000046932 -0.000004428 17 1 0.000070998 0.000008653 -0.000098656 18 6 -0.000047354 0.000071977 -0.000038668 19 1 -0.000041228 0.000005231 -0.000021578 20 1 0.000000797 0.000008457 -0.000014416 21 1 -0.000127647 0.000082797 0.000031656 22 6 -0.000124188 -0.000026852 -0.000088301 23 1 0.000064783 0.000122056 0.000038023 24 1 0.000085654 0.000008034 0.000022621 25 1 -0.000014610 0.000005940 0.000109544 26 8 0.000658958 0.001072077 -0.000374893 27 1 -0.000191695 -0.000116702 0.000312725 28 1 0.000176946 -0.000487081 -0.000145335 ------------------------------------------------------------------- Cartesian Forces: Max 0.001072077 RMS 0.000274017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000777486 RMS 0.000132591 Search for a local minimum. Step number 7 out of a maximum of 157 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 DE= -7.93D-05 DEPred=-5.97D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 9.81D-02 DXNew= 1.4270D+00 2.9419D-01 Trust test= 1.33D+00 RLast= 9.81D-02 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00212 0.00237 0.00237 0.00238 0.00240 Eigenvalues --- 0.00265 0.00349 0.00530 0.02283 0.03093 Eigenvalues --- 0.03293 0.03382 0.03756 0.04641 0.04709 Eigenvalues --- 0.05210 0.05266 0.05326 0.05390 0.05674 Eigenvalues --- 0.05682 0.05764 0.05780 0.06451 0.06550 Eigenvalues --- 0.07065 0.07701 0.08731 0.09015 0.12176 Eigenvalues --- 0.12517 0.12740 0.15134 0.15436 0.15787 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16051 0.16098 Eigenvalues --- 0.16131 0.16207 0.16651 0.18820 0.19849 Eigenvalues --- 0.22085 0.25084 0.27516 0.28472 0.28519 Eigenvalues --- 0.28547 0.28550 0.28776 0.29480 0.34253 Eigenvalues --- 0.34733 0.34795 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34839 0.34879 0.35162 Eigenvalues --- 0.38661 0.39871 0.44128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-4.76495322D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.16426 0.45301 0.69387 -0.31114 Iteration 1 RMS(Cart)= 0.01285927 RMS(Int)= 0.00004286 Iteration 2 RMS(Cart)= 0.00006741 RMS(Int)= 0.00000877 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88445 -0.00010 -0.00250 0.00239 -0.00011 2.88434 R2 2.86790 0.00022 -0.00217 0.00271 0.00054 2.86845 R3 2.86661 -0.00011 -0.00202 0.00209 0.00007 2.86669 R4 3.04028 0.00075 0.00777 -0.00456 0.00321 3.04349 R5 2.89787 0.00038 -0.00308 0.00419 0.00111 2.89898 R6 2.07058 0.00004 -0.00015 0.00016 0.00000 2.07058 R7 2.07196 -0.00008 0.00119 -0.00146 -0.00027 2.07169 R8 2.90735 0.00019 -0.00196 0.00221 0.00025 2.90760 R9 2.06771 0.00001 -0.00018 0.00016 -0.00002 2.06769 R10 2.07475 -0.00005 0.00084 -0.00105 -0.00020 2.07455 R11 2.88515 0.00022 -0.00213 0.00265 0.00052 2.88567 R12 2.88643 0.00018 -0.00204 0.00244 0.00041 2.88684 R13 3.56889 -0.00078 0.00949 -0.01047 -0.00098 3.56791 R14 2.06626 0.00003 -0.00035 0.00038 0.00003 2.06629 R15 2.07306 -0.00002 0.00036 -0.00045 -0.00009 2.07297 R16 2.06447 0.00003 -0.00056 0.00063 0.00006 2.06453 R17 2.06610 0.00005 -0.00040 0.00044 0.00004 2.06614 R18 2.06678 0.00004 -0.00043 0.00049 0.00006 2.06684 R19 2.07268 -0.00001 0.00051 -0.00059 -0.00009 2.07259 R20 2.06641 0.00002 -0.00081 0.00088 0.00008 2.06649 R21 2.06877 -0.00001 0.00070 -0.00078 -0.00008 2.06869 R22 2.06707 0.00014 -0.00057 0.00077 0.00021 2.06727 R23 2.06782 -0.00004 -0.00028 0.00018 -0.00010 2.06772 R24 2.06284 0.00009 -0.00032 0.00047 0.00015 2.06299 R25 2.06839 0.00003 0.00062 -0.00065 -0.00003 2.06836 R26 1.85643 -0.00034 0.00072 -0.00091 -0.00019 1.85624 R27 1.85681 -0.00052 0.00090 -0.00136 -0.00046 1.85635 A1 1.97285 -0.00006 0.00117 -0.00081 0.00033 1.97318 A2 2.02596 -0.00000 -0.00068 0.00096 0.00023 2.02620 A3 1.80496 0.00003 -0.00116 0.00094 -0.00020 1.80476 A4 1.98493 0.00009 0.00004 0.00074 0.00075 1.98567 A5 1.85539 0.00006 0.00247 -0.00299 -0.00051 1.85489 A6 1.79006 -0.00014 -0.00186 0.00088 -0.00098 1.78909 A7 2.03068 -0.00017 -0.00007 -0.00087 -0.00093 2.02974 A8 1.88964 0.00011 -0.00143 0.00209 0.00066 1.89030 A9 1.83585 -0.00005 0.00133 -0.00168 -0.00035 1.83550 A10 1.93745 -0.00003 0.00281 -0.00337 -0.00056 1.93689 A11 1.91392 0.00014 0.00005 0.00035 0.00040 1.91432 A12 1.84498 0.00000 -0.00314 0.00413 0.00099 1.84597 A13 2.02058 0.00029 0.00083 -0.00072 0.00012 2.02070 A14 1.92234 -0.00007 0.00014 -0.00035 -0.00021 1.92212 A15 1.91597 -0.00017 0.00151 -0.00256 -0.00105 1.91492 A16 1.88264 -0.00012 -0.00013 0.00010 -0.00002 1.88261 A17 1.85185 -0.00002 -0.00012 0.00038 0.00026 1.85211 A18 1.86308 0.00009 -0.00257 0.00359 0.00102 1.86410 A19 1.99178 0.00013 0.00097 -0.00085 0.00008 1.99186 A20 1.92516 -0.00013 0.00204 -0.00253 -0.00052 1.92465 A21 1.87573 0.00002 -0.00166 0.00183 0.00018 1.87591 A22 1.94590 -0.00006 0.00187 -0.00218 -0.00034 1.94556 A23 1.86365 -0.00001 -0.00169 0.00197 0.00029 1.86394 A24 1.85388 0.00006 -0.00201 0.00237 0.00038 1.85426 A25 1.92994 -0.00005 0.00049 -0.00079 -0.00030 1.92964 A26 1.90118 -0.00001 0.00077 -0.00092 -0.00015 1.90103 A27 1.96252 0.00002 0.00042 -0.00060 -0.00018 1.96234 A28 1.88777 0.00004 -0.00093 0.00125 0.00032 1.88809 A29 1.88927 -0.00001 0.00002 0.00003 0.00006 1.88933 A30 1.89139 0.00002 -0.00087 0.00115 0.00028 1.89167 A31 1.93675 0.00001 0.00037 -0.00047 -0.00010 1.93666 A32 1.94426 0.00003 -0.00014 0.00019 0.00005 1.94432 A33 1.90268 -0.00006 0.00057 -0.00092 -0.00035 1.90234 A34 1.89974 -0.00003 0.00061 -0.00059 0.00002 1.89976 A35 1.88843 0.00003 -0.00086 0.00111 0.00025 1.88868 A36 1.89058 0.00001 -0.00060 0.00074 0.00014 1.89072 A37 1.94780 0.00004 -0.00168 0.00199 0.00030 1.94810 A38 1.88473 -0.00002 0.00202 -0.00268 -0.00067 1.88406 A39 1.95393 0.00009 -0.00010 0.00048 0.00038 1.95431 A40 1.88052 -0.00002 -0.00130 0.00130 -0.00000 1.88052 A41 1.91164 -0.00006 0.00209 -0.00224 -0.00015 1.91149 A42 1.88240 -0.00004 -0.00107 0.00118 0.00011 1.88251 A43 1.94364 -0.00007 -0.00178 0.00178 0.00001 1.94365 A44 1.95804 -0.00001 -0.00079 0.00049 -0.00029 1.95775 A45 1.88360 -0.00006 0.00304 -0.00357 -0.00053 1.88307 A46 1.90699 0.00000 0.00192 -0.00213 -0.00022 1.90678 A47 1.87857 0.00012 -0.00143 0.00250 0.00107 1.87964 A48 1.89042 0.00002 -0.00100 0.00102 0.00002 1.89044 A49 1.95948 -0.00024 0.00188 -0.00440 -0.00251 1.95697 A50 1.97123 -0.00010 0.00542 -0.00774 -0.00230 1.96893 A51 1.87275 0.00010 0.00222 -0.00312 -0.00088 1.87187 D1 -3.11411 0.00012 -0.00136 0.01407 0.01271 -3.10139 D2 -0.91869 0.00004 0.00117 0.01062 0.01180 -0.90689 D3 1.04737 0.00007 -0.00239 0.01543 0.01305 1.06042 D4 0.82994 0.00004 -0.00183 0.01279 0.01095 0.84089 D5 3.02535 -0.00004 0.00071 0.00934 0.01004 3.03539 D6 -1.29177 -0.00001 -0.00285 0.01415 0.01129 -1.28049 D7 -1.11526 0.00018 0.00143 0.01072 0.01215 -1.10312 D8 1.08015 0.00011 0.00396 0.00727 0.01124 1.09139 D9 3.04621 0.00014 0.00040 0.01208 0.01248 3.05869 D10 3.00248 0.00001 0.00006 -0.00332 -0.00327 2.99921 D11 -1.21697 -0.00001 -0.00127 -0.00225 -0.00352 -1.22049 D12 0.85265 -0.00002 -0.00136 -0.00222 -0.00358 0.84907 D13 -0.92222 0.00005 0.00015 -0.00195 -0.00179 -0.92402 D14 1.14151 0.00003 -0.00117 -0.00087 -0.00204 1.13947 D15 -3.07205 0.00002 -0.00126 -0.00085 -0.00210 -3.07416 D16 1.03420 -0.00004 -0.00060 -0.00230 -0.00290 1.03130 D17 3.09793 -0.00006 -0.00192 -0.00123 -0.00314 3.09479 D18 -1.11563 -0.00006 -0.00201 -0.00120 -0.00321 -1.11883 D19 3.12177 0.00007 0.00906 -0.00838 0.00069 3.12246 D20 -1.01770 0.00002 0.00968 -0.00948 0.00020 -1.01750 D21 1.06352 0.00000 0.00995 -0.01025 -0.00029 1.06323 D22 0.78806 0.00006 0.00808 -0.00897 -0.00089 0.78717 D23 2.93177 0.00001 0.00869 -0.01007 -0.00138 2.93039 D24 -1.27019 -0.00001 0.00896 -0.01084 -0.00188 -1.27207 D25 -1.20758 0.00003 0.00623 -0.00629 -0.00005 -1.20763 D26 0.93614 -0.00003 0.00685 -0.00739 -0.00054 0.93559 D27 3.01736 -0.00005 0.00712 -0.00816 -0.00104 3.01632 D28 3.01743 0.00007 -0.00188 0.00355 0.00169 3.01912 D29 -1.14540 -0.00006 0.00653 -0.00956 -0.00302 -1.14842 D30 -1.18409 0.00005 -0.00002 0.00176 0.00174 -1.18235 D31 0.93627 -0.00009 0.00839 -0.01134 -0.00296 0.93330 D32 0.90423 0.00012 0.00017 0.00174 0.00192 0.90615 D33 3.02459 -0.00002 0.00858 -0.01136 -0.00279 3.02180 D34 3.12275 0.00007 0.00327 0.00196 0.00523 3.12798 D35 -1.01925 0.00007 0.00384 0.00128 0.00512 -1.01413 D36 1.02732 0.00003 0.00169 0.00392 0.00561 1.03293 D37 0.95162 0.00008 0.00286 0.00270 0.00556 0.95718 D38 3.09281 0.00007 0.00343 0.00201 0.00545 3.09825 D39 -1.14381 0.00004 0.00128 0.00465 0.00594 -1.13787 D40 -1.08056 0.00000 0.00501 -0.00057 0.00444 -1.07612 D41 1.06063 -0.00000 0.00558 -0.00126 0.00432 1.06495 D42 3.10719 -0.00004 0.00343 0.00138 0.00482 3.11201 D43 -0.97232 -0.00001 0.00965 -0.00407 0.00559 -0.96673 D44 3.10445 0.00008 0.00477 0.00164 0.00640 3.11086 D45 1.09063 0.00007 0.00700 -0.00088 0.00612 1.09675 D46 -3.13434 -0.00002 0.00897 -0.00317 0.00580 -3.12854 D47 0.94243 0.00007 0.00409 0.00253 0.00662 0.94905 D48 -1.07139 0.00005 0.00632 0.00002 0.00634 -1.06506 D49 1.15761 -0.00006 0.01203 -0.00752 0.00451 1.16212 D50 -1.04881 0.00003 0.00715 -0.00181 0.00533 -1.04348 D51 -3.06263 0.00002 0.00938 -0.00433 0.00505 -3.05758 D52 -3.10046 0.00005 -0.00966 0.00984 0.00017 -3.10029 D53 -1.02819 0.00006 -0.01003 0.01033 0.00029 -1.02789 D54 1.06865 0.00009 -0.01033 0.01077 0.00043 1.06908 D55 -0.90491 -0.00008 -0.00464 0.00389 -0.00075 -0.90565 D56 1.16737 -0.00007 -0.00501 0.00438 -0.00062 1.16675 D57 -3.01898 -0.00004 -0.00531 0.00482 -0.00048 -3.01946 D58 1.11289 -0.00004 -0.00704 0.00674 -0.00030 1.11259 D59 -3.09802 -0.00003 -0.00740 0.00722 -0.00018 -3.09820 D60 -1.00119 0.00000 -0.00770 0.00766 -0.00004 -1.00122 D61 -3.07531 0.00002 0.00659 -0.00629 0.00031 -3.07500 D62 -0.95564 0.00002 0.00753 -0.00723 0.00031 -0.95533 D63 1.12975 0.00001 0.00707 -0.00679 0.00028 1.13003 D64 0.97600 0.00000 0.00237 -0.00149 0.00087 0.97686 D65 3.09567 0.00000 0.00330 -0.00243 0.00086 3.09653 D66 -1.10213 -0.00000 0.00284 -0.00200 0.00084 -1.10129 D67 -1.04779 0.00000 0.00457 -0.00409 0.00048 -1.04731 D68 1.07189 0.00000 0.00550 -0.00503 0.00047 1.07236 D69 -3.12592 -0.00000 0.00504 -0.00460 0.00045 -3.12547 Item Value Threshold Converged? Maximum Force 0.000777 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.037458 0.001800 NO RMS Displacement 0.012859 0.001200 NO Predicted change in Energy=-1.528444D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070755 -0.119431 -0.019542 2 6 0 -0.000188 -0.015539 1.501609 3 6 0 1.403259 -0.044468 2.120390 4 6 0 1.461531 0.079792 3.652892 5 6 0 0.760861 1.318854 4.205714 6 1 0 0.873390 1.371042 5.292089 7 1 0 1.223557 2.213121 3.770349 8 1 0 -0.306054 1.334002 3.971136 9 6 0 2.908035 -0.007128 4.136405 10 1 0 2.957255 0.012293 5.228479 11 1 0 3.394943 -0.918127 3.776906 12 1 0 3.465180 0.856170 3.752735 13 17 0 0.571491 -1.419274 4.377728 14 1 0 1.920140 -0.966738 1.838492 15 1 0 1.999907 0.787555 1.724251 16 1 0 -0.546817 0.882269 1.810972 17 1 0 -0.585698 -0.864057 1.874509 18 6 0 -1.487539 -0.027685 -0.556546 19 1 0 -1.501145 0.039613 -1.647926 20 1 0 -2.016072 -0.943170 -0.272089 21 1 0 -2.032400 0.820225 -0.131212 22 6 0 0.752278 -1.225929 -0.651624 23 1 0 0.630212 -1.242092 -1.738865 24 1 0 1.813342 -1.139625 -0.409807 25 1 0 0.387241 -2.181249 -0.261620 26 8 0 0.688707 1.209638 -0.520197 27 1 0 0.815156 1.218786 -1.494260 28 1 0 0.211399 2.034128 -0.280648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526326 0.000000 3 C 2.599547 1.534076 0.000000 4 C 3.984264 2.602639 1.538636 0.000000 5 C 4.540158 3.109981 2.572916 1.527031 0.000000 6 H 5.596994 4.129587 3.513417 2.167995 1.093434 7 H 4.634578 3.407589 2.802028 2.149772 1.096971 8 H 4.253627 2.830792 2.871793 2.190589 1.092503 9 C 5.114459 3.924281 2.515962 1.527649 2.524557 10 H 6.060356 4.757815 3.475391 2.173527 2.752688 11 H 5.202114 4.185518 2.733886 2.179290 3.482291 12 H 5.261626 4.223295 2.779787 2.151126 2.780757 13 Cl 4.630124 3.251053 2.770831 1.888056 2.750053 14 H 2.851996 2.169315 1.094173 2.144200 3.488781 15 H 2.855009 2.166774 1.097805 2.123778 2.824035 16 H 2.140285 1.095705 2.181141 2.840792 2.763225 17 H 2.099301 1.096293 2.165210 2.871349 3.465953 18 C 1.517916 2.539362 3.939921 5.140811 5.435769 19 H 2.173234 3.489338 4.758449 6.072704 6.404547 20 H 2.127578 2.840826 4.268893 5.342813 5.734006 21 H 2.177952 2.737607 4.197756 5.203387 5.182650 22 C 1.516986 2.582181 3.082805 4.553768 5.483586 23 H 2.169745 3.521719 4.114092 5.613333 6.474066 24 H 2.177825 2.864606 2.787371 4.256322 5.334310 25 H 2.125901 2.819463 3.357395 4.646484 5.687476 26 O 1.610547 2.462384 3.009329 4.391865 4.727723 27 H 2.179554 3.341193 3.873935 5.311147 5.701111 28 H 2.187602 2.724398 3.392060 4.566727 4.576130 6 7 8 9 10 6 H 0.000000 7 H 1.774093 0.000000 8 H 1.771264 1.775634 0.000000 9 C 2.715646 2.810866 3.486590 0.000000 10 H 2.488520 3.158400 3.738584 1.093354 0.000000 11 H 3.727506 3.810469 4.336726 1.093727 1.778853 12 H 3.058117 2.620401 3.807655 1.096768 1.774243 13 Cl 2.951789 3.740106 2.918207 2.740771 2.909472 14 H 4.299794 3.785340 3.846754 2.679028 3.677787 15 H 3.786683 2.611795 3.265663 2.697167 3.714453 16 H 3.791314 2.957118 2.219986 4.258481 4.971390 17 H 4.336410 4.041860 3.050493 4.249314 4.956775 18 C 6.460415 5.576134 4.873398 6.430030 7.295499 19 H 7.454859 6.442503 5.888764 7.273345 8.195305 20 H 6.683161 6.066191 5.110248 6.675165 7.476840 21 H 6.177314 5.269117 4.480346 6.580651 7.367204 22 C 6.487422 5.621655 5.389177 5.390546 6.400837 23 H 7.504793 6.530083 6.333796 6.421247 7.452012 24 H 6.300681 5.390960 5.459243 4.811336 5.867344 25 H 6.610506 6.022183 5.545618 5.515780 6.446533 26 O 5.817458 4.438674 4.601857 5.299988 6.295015 27 H 6.788307 5.373230 5.580407 6.130857 7.158172 28 H 5.650957 4.179363 4.340000 5.563176 6.479044 11 12 13 14 15 11 H 0.000000 12 H 1.775851 0.000000 13 Cl 2.929850 3.733859 0.000000 14 H 2.436156 3.061775 2.910561 0.000000 15 H 3.011456 2.503294 3.735158 1.759817 0.000000 16 H 4.758549 4.457268 3.624354 3.083093 2.549959 17 H 4.412204 4.785032 2.813087 2.508200 3.071767 18 C 6.588651 6.624238 5.524779 4.269696 4.246048 19 H 7.370058 7.382296 6.537024 4.987289 4.918166 20 H 6.758260 7.034270 5.342560 4.466416 4.807168 21 H 6.910232 6.731250 5.667993 4.763984 4.438841 22 C 5.166265 5.576141 5.036313 2.762564 3.354917 23 H 6.178383 6.526669 6.119440 3.812770 4.241308 24 H 4.480970 4.902910 4.953876 2.257464 2.881498 25 H 5.191478 5.900396 4.705115 2.869720 3.918950 26 O 5.506014 5.108002 5.560088 3.437506 2.633428 27 H 6.245550 5.889404 6.441970 4.135788 3.456647 28 H 5.942601 5.314400 5.810001 4.051635 2.961811 16 17 18 19 20 16 H 0.000000 17 H 1.747914 0.000000 18 C 2.705202 2.724494 0.000000 19 H 3.685755 3.749962 1.093537 0.000000 20 H 3.135297 2.580719 1.094704 1.767468 0.000000 21 H 2.445994 2.992101 1.093953 1.786619 1.769089 22 C 3.492352 2.881403 2.541969 2.769862 2.808516 23 H 4.301122 3.831164 2.712477 2.488719 3.040330 24 H 3.819720 3.324069 3.486223 3.729526 3.836922 25 H 3.814871 2.691590 2.870473 3.228014 2.703490 26 O 2.658578 3.414518 2.503664 2.726937 3.465829 27 H 3.590651 4.201099 2.781258 2.603711 3.766113 28 H 2.505303 3.698586 2.685811 2.963165 3.718334 21 22 23 24 25 21 H 0.000000 22 C 3.494568 0.000000 23 H 3.731916 1.094191 0.000000 24 H 4.325315 1.091686 1.782327 0.000000 25 H 3.857526 1.094528 1.767286 1.772203 0.000000 26 O 2.776216 2.439938 2.738531 2.606919 3.414067 27 H 3.182031 2.586623 2.479910 2.781099 3.641805 28 H 2.555489 3.325378 3.610459 3.557472 4.219085 26 27 28 26 O 0.000000 27 H 0.982279 0.000000 28 H 0.982339 1.581822 0.000000 Stoichiometry C8H18ClO(1+) Framework group C1[X(C8H18ClO)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.163963 -0.168992 0.009946 2 6 0 0.705187 -0.246008 -0.432448 3 6 0 -0.314650 0.472063 0.460691 4 6 0 -1.779053 0.402609 -0.006321 5 6 0 -2.005043 0.908543 -1.429270 6 1 0 -3.067418 0.872394 -1.685493 7 1 0 -1.672999 1.952129 -1.492679 8 1 0 -1.454109 0.325965 -2.171319 9 6 0 -2.687601 1.117505 0.992266 10 1 0 -3.738191 1.017288 0.706536 11 1 0 -2.557360 0.722741 2.003917 12 1 0 -2.435700 2.184894 1.003439 13 17 0 -2.295852 -1.413209 0.015614 14 1 0 -0.268039 0.075597 1.479444 15 1 0 -0.065146 1.539280 0.523713 16 1 0 0.639965 0.109829 -1.466709 17 1 0 0.473211 -1.316795 -0.470648 18 6 0 3.114508 -0.855518 -0.954011 19 1 0 4.159395 -0.665212 -0.693590 20 1 0 2.944488 -1.934690 -0.884301 21 1 0 2.935261 -0.553872 -1.990164 22 6 0 2.436661 -0.486740 1.467999 23 1 0 3.505224 -0.427284 1.695798 24 1 0 1.887525 0.172514 2.142990 25 1 0 2.113596 -1.515827 1.654012 26 8 0 2.496449 1.404721 -0.072163 27 1 0 3.383063 1.615170 0.294579 28 1 0 2.471281 1.751873 -0.990771 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7716437 0.5388819 0.5088117 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 681.7504599752 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 2.73D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/556343/Gau-25472.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999988 -0.004903 0.000049 -0.000046 Ang= -0.56 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9709203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1336 234. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1332 230. Error on total polarization charges = 0.00902 SCF Done: E(RB3LYP) = -850.939417055 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000397031 -0.000595295 0.000144188 2 6 -0.000061168 0.000044855 -0.000172691 3 6 0.000208764 0.000086529 -0.000009948 4 6 -0.000547669 -0.000827970 0.000398464 5 6 0.000068653 0.000143981 -0.000038636 6 1 -0.000016141 -0.000011205 0.000017832 7 1 0.000009708 0.000008664 0.000010043 8 1 -0.000012216 0.000014146 0.000032810 9 6 0.000089998 0.000108230 -0.000070464 10 1 0.000013915 -0.000032529 0.000033466 11 1 0.000018512 -0.000023243 0.000004038 12 1 0.000002734 0.000001019 0.000003572 13 17 0.000331383 0.000592339 -0.000293650 14 1 0.000027209 0.000021902 0.000011379 15 1 -0.000044723 -0.000031156 0.000018129 16 1 0.000028495 -0.000019579 -0.000135781 17 1 -0.000020039 -0.000054006 -0.000005759 18 6 0.000104846 0.000014832 0.000003871 19 1 0.000012651 -0.000031172 -0.000026950 20 1 -0.000034833 -0.000036311 -0.000002940 21 1 0.000049246 0.000011747 0.000007291 22 6 -0.000174505 0.000113336 0.000081803 23 1 -0.000011987 -0.000023930 0.000048689 24 1 0.000019996 -0.000026787 0.000024170 25 1 -0.000007431 -0.000005304 0.000003570 26 8 0.000391913 0.000697425 -0.000292245 27 1 -0.000104189 0.000011413 0.000173778 28 1 0.000053909 -0.000151932 0.000031969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000827970 RMS 0.000197076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000739287 RMS 0.000097313 Search for a local minimum. Step number 8 out of a maximum of 157 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 DE= -2.07D-05 DEPred=-1.53D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 1.4270D+00 1.3262D-01 Trust test= 1.35D+00 RLast= 4.42D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00226 0.00237 0.00237 0.00238 0.00247 Eigenvalues --- 0.00333 0.00414 0.00542 0.02371 0.03061 Eigenvalues --- 0.03143 0.03345 0.03670 0.04628 0.04725 Eigenvalues --- 0.05205 0.05313 0.05330 0.05391 0.05676 Eigenvalues --- 0.05683 0.05772 0.05793 0.06529 0.06811 Eigenvalues --- 0.07077 0.07663 0.08766 0.09058 0.11707 Eigenvalues --- 0.12519 0.12802 0.15076 0.15288 0.15923 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16051 0.16126 Eigenvalues --- 0.16215 0.16615 0.17623 0.18821 0.19687 Eigenvalues --- 0.22634 0.24400 0.26161 0.28512 0.28520 Eigenvalues --- 0.28553 0.28628 0.29037 0.29706 0.34290 Eigenvalues --- 0.34754 0.34794 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34831 0.34850 0.34932 0.35681 Eigenvalues --- 0.39044 0.40163 0.44171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.25368903D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41324 -0.59349 0.10683 0.12956 -0.05614 Iteration 1 RMS(Cart)= 0.00670110 RMS(Int)= 0.00001587 Iteration 2 RMS(Cart)= 0.00002188 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88434 -0.00019 -0.00054 -0.00008 -0.00061 2.88373 R2 2.86845 -0.00012 -0.00021 -0.00008 -0.00029 2.86816 R3 2.86669 -0.00020 -0.00035 -0.00030 -0.00065 2.86604 R4 3.04349 0.00065 0.00272 0.00202 0.00474 3.04823 R5 2.89898 0.00019 -0.00016 0.00158 0.00143 2.90041 R6 2.07058 -0.00007 -0.00004 -0.00018 -0.00021 2.07037 R7 2.07169 0.00005 0.00013 -0.00021 -0.00009 2.07161 R8 2.90760 0.00009 -0.00029 0.00078 0.00049 2.90809 R9 2.06769 -0.00001 -0.00004 0.00001 -0.00004 2.06765 R10 2.07455 -0.00005 0.00008 -0.00041 -0.00033 2.07422 R11 2.88567 0.00011 -0.00020 0.00085 0.00065 2.88632 R12 2.88684 0.00011 -0.00023 0.00083 0.00060 2.88744 R13 3.56791 -0.00074 0.00139 -0.00400 -0.00261 3.56530 R14 2.06629 0.00002 -0.00006 0.00013 0.00007 2.06636 R15 2.07297 0.00000 0.00003 -0.00007 -0.00004 2.07293 R16 2.06453 0.00001 -0.00009 0.00018 0.00009 2.06462 R17 2.06614 0.00003 -0.00006 0.00017 0.00011 2.06625 R18 2.06684 0.00002 -0.00006 0.00016 0.00011 2.06695 R19 2.07259 0.00000 0.00006 -0.00010 -0.00004 2.07255 R20 2.06649 0.00002 -0.00013 0.00029 0.00017 2.06665 R21 2.06869 0.00005 0.00010 0.00000 0.00011 2.06880 R22 2.06727 -0.00001 -0.00003 0.00003 -0.00000 2.06727 R23 2.06772 -0.00005 -0.00009 -0.00008 -0.00018 2.06754 R24 2.06299 0.00003 -0.00000 0.00012 0.00012 2.06311 R25 2.06836 0.00000 0.00010 -0.00017 -0.00007 2.06829 R26 1.85624 -0.00019 0.00008 -0.00078 -0.00070 1.85554 R27 1.85635 -0.00014 0.00002 -0.00063 -0.00061 1.85574 A1 1.97318 0.00009 0.00035 0.00034 0.00068 1.97387 A2 2.02620 -0.00003 -0.00005 0.00006 0.00000 2.02620 A3 1.80476 -0.00010 -0.00033 -0.00072 -0.00106 1.80370 A4 1.98567 -0.00007 0.00030 -0.00026 0.00003 1.98570 A5 1.85489 -0.00000 0.00027 -0.00095 -0.00067 1.85421 A6 1.78909 0.00011 -0.00069 0.00148 0.00079 1.78987 A7 2.02974 0.00005 -0.00041 0.00042 0.00001 2.02975 A8 1.89030 -0.00009 -0.00004 -0.00047 -0.00051 1.88979 A9 1.83550 -0.00003 0.00014 -0.00063 -0.00049 1.83500 A10 1.93689 0.00002 0.00032 -0.00059 -0.00027 1.93662 A11 1.91432 0.00001 0.00019 -0.00001 0.00018 1.91450 A12 1.84597 0.00003 -0.00020 0.00140 0.00120 1.84717 A13 2.02070 0.00011 0.00018 0.00025 0.00043 2.02113 A14 1.92212 -0.00001 -0.00008 0.00030 0.00022 1.92234 A15 1.91492 -0.00004 -0.00008 -0.00090 -0.00098 1.91394 A16 1.88261 -0.00007 -0.00006 -0.00007 -0.00012 1.88249 A17 1.85211 -0.00001 0.00012 -0.00018 -0.00007 1.85204 A18 1.86410 0.00001 -0.00009 0.00063 0.00054 1.86464 A19 1.99186 0.00009 0.00025 -0.00038 -0.00014 1.99173 A20 1.92465 -0.00009 0.00018 -0.00116 -0.00098 1.92366 A21 1.87591 -0.00001 -0.00030 0.00098 0.00069 1.87659 A22 1.94556 -0.00005 0.00023 -0.00094 -0.00072 1.94485 A23 1.86394 0.00000 -0.00021 0.00089 0.00068 1.86462 A24 1.85426 0.00006 -0.00021 0.00088 0.00067 1.85492 A25 1.92964 -0.00002 -0.00003 -0.00028 -0.00031 1.92933 A26 1.90103 0.00001 0.00009 -0.00008 0.00001 1.90104 A27 1.96234 0.00003 0.00001 -0.00001 0.00000 1.96234 A28 1.88809 0.00000 -0.00005 0.00028 0.00023 1.88832 A29 1.88933 -0.00003 0.00002 -0.00017 -0.00015 1.88918 A30 1.89167 -0.00001 -0.00005 0.00028 0.00024 1.89191 A31 1.93666 0.00002 0.00003 0.00002 0.00004 1.93670 A32 1.94432 0.00001 -0.00001 0.00011 0.00010 1.94441 A33 1.90234 -0.00000 -0.00002 -0.00019 -0.00021 1.90212 A34 1.89976 -0.00003 0.00012 -0.00032 -0.00020 1.89956 A35 1.88868 -0.00000 -0.00006 0.00026 0.00020 1.88888 A36 1.89072 -0.00001 -0.00006 0.00014 0.00008 1.89080 A37 1.94810 -0.00001 -0.00021 0.00034 0.00013 1.94823 A38 1.88406 0.00003 0.00013 -0.00050 -0.00038 1.88368 A39 1.95431 -0.00006 0.00011 -0.00033 -0.00021 1.95410 A40 1.88052 -0.00002 -0.00024 0.00019 -0.00006 1.88046 A41 1.91149 0.00004 0.00035 -0.00025 0.00010 1.91158 A42 1.88251 0.00002 -0.00015 0.00058 0.00043 1.88295 A43 1.94365 0.00001 -0.00033 0.00071 0.00038 1.94402 A44 1.95775 0.00002 -0.00027 0.00041 0.00014 1.95789 A45 1.88307 -0.00001 0.00037 -0.00115 -0.00078 1.88229 A46 1.90678 0.00000 0.00029 -0.00016 0.00013 1.90691 A47 1.87964 -0.00001 0.00014 0.00017 0.00031 1.87995 A48 1.89044 -0.00001 -0.00018 -0.00001 -0.00020 1.89024 A49 1.95697 -0.00002 -0.00062 -0.00132 -0.00195 1.95502 A50 1.96893 -0.00010 0.00012 -0.00288 -0.00276 1.96617 A51 1.87187 0.00004 0.00009 -0.00105 -0.00096 1.87091 D1 -3.10139 0.00002 0.00496 0.00022 0.00518 -3.09621 D2 -0.90689 0.00002 0.00505 -0.00066 0.00439 -0.90250 D3 1.06042 0.00000 0.00487 0.00044 0.00531 1.06573 D4 0.84089 0.00006 0.00419 0.00019 0.00438 0.84527 D5 3.03539 0.00006 0.00428 -0.00068 0.00359 3.03899 D6 -1.28049 0.00004 0.00410 0.00041 0.00451 -1.27597 D7 -1.10312 0.00000 0.00525 -0.00116 0.00409 -1.09903 D8 1.09139 -0.00000 0.00534 -0.00204 0.00330 1.09469 D9 3.05869 -0.00002 0.00516 -0.00094 0.00422 3.06291 D10 2.99921 -0.00001 -0.00120 0.00285 0.00165 3.00086 D11 -1.22049 -0.00002 -0.00154 0.00296 0.00142 -1.21907 D12 0.84907 -0.00001 -0.00158 0.00316 0.00158 0.85065 D13 -0.92402 -0.00003 -0.00061 0.00301 0.00241 -0.92161 D14 1.13947 -0.00004 -0.00095 0.00313 0.00217 1.14164 D15 -3.07416 -0.00003 -0.00099 0.00333 0.00234 -3.07181 D16 1.03130 0.00007 -0.00113 0.00410 0.00297 1.03427 D17 3.09479 0.00006 -0.00148 0.00421 0.00273 3.09752 D18 -1.11883 0.00007 -0.00151 0.00441 0.00290 -1.11593 D19 3.12246 0.00002 0.00194 -0.00326 -0.00133 3.12114 D20 -1.01750 0.00005 0.00187 -0.00265 -0.00078 -1.01828 D21 1.06323 0.00004 0.00173 -0.00317 -0.00144 1.06179 D22 0.78717 -0.00001 0.00114 -0.00356 -0.00242 0.78474 D23 2.93039 0.00001 0.00107 -0.00295 -0.00188 2.92852 D24 -1.27207 0.00000 0.00093 -0.00347 -0.00254 -1.27461 D25 -1.20763 -0.00005 0.00109 -0.00319 -0.00210 -1.20973 D26 0.93559 -0.00002 0.00103 -0.00258 -0.00155 0.93404 D27 3.01632 -0.00003 0.00088 -0.00310 -0.00222 3.01410 D28 3.01912 0.00003 0.00050 0.01058 0.01109 3.03020 D29 -1.14842 -0.00001 0.00027 0.00613 0.00640 -1.14201 D30 -1.18235 0.00008 0.00086 0.01021 0.01107 -1.17128 D31 0.93330 0.00004 0.00063 0.00576 0.00639 0.93969 D32 0.90615 0.00006 0.00098 0.01020 0.01119 0.91734 D33 3.02180 0.00002 0.00075 0.00575 0.00650 3.02830 D34 3.12798 0.00001 0.00288 0.00136 0.00424 3.13222 D35 -1.01413 -0.00000 0.00288 0.00170 0.00458 -1.00955 D36 1.03293 -0.00002 0.00267 0.00211 0.00478 1.03771 D37 0.95718 0.00007 0.00298 0.00218 0.00516 0.96234 D38 3.09825 0.00005 0.00298 0.00252 0.00550 3.10375 D39 -1.13787 0.00004 0.00277 0.00293 0.00570 -1.13217 D40 -1.07612 0.00001 0.00292 0.00082 0.00374 -1.07238 D41 1.06495 0.00000 0.00292 0.00116 0.00407 1.06903 D42 3.11201 -0.00002 0.00271 0.00157 0.00428 3.11629 D43 -0.96673 -0.00005 0.00341 -0.00106 0.00235 -0.96438 D44 3.11086 0.00002 0.00278 0.00147 0.00424 3.11510 D45 1.09675 0.00000 0.00310 0.00049 0.00358 1.10034 D46 -3.12854 -0.00006 0.00344 -0.00159 0.00185 -3.12669 D47 0.94905 0.00001 0.00280 0.00094 0.00374 0.95279 D48 -1.06506 -0.00001 0.00312 -0.00004 0.00308 -1.06197 D49 1.16212 -0.00004 0.00351 -0.00219 0.00132 1.16344 D50 -1.04348 0.00003 0.00287 0.00034 0.00321 -1.04027 D51 -3.05758 0.00001 0.00319 -0.00064 0.00255 -3.05503 D52 -3.10029 0.00003 -0.00160 0.00009 -0.00151 -3.10180 D53 -1.02789 0.00003 -0.00163 0.00021 -0.00141 -1.02931 D54 1.06908 0.00006 -0.00162 0.00051 -0.00111 1.06797 D55 -0.90565 -0.00005 -0.00098 -0.00258 -0.00356 -0.90921 D56 1.16675 -0.00005 -0.00100 -0.00246 -0.00346 1.16329 D57 -3.01946 -0.00003 -0.00100 -0.00216 -0.00315 -3.02262 D58 1.11259 -0.00001 -0.00124 -0.00151 -0.00274 1.10984 D59 -3.09820 -0.00001 -0.00126 -0.00138 -0.00264 -3.10084 D60 -1.00122 0.00001 -0.00125 -0.00108 -0.00234 -1.00356 D61 -3.07500 0.00003 0.00150 -0.00057 0.00093 -3.07407 D62 -0.95533 0.00002 0.00167 -0.00089 0.00078 -0.95455 D63 1.13003 0.00002 0.00157 -0.00078 0.00080 1.13083 D64 0.97686 0.00001 0.00087 0.00157 0.00244 0.97930 D65 3.09653 0.00000 0.00104 0.00125 0.00228 3.09882 D66 -1.10129 0.00000 0.00094 0.00136 0.00230 -1.09899 D67 -1.04731 0.00000 0.00113 0.00049 0.00161 -1.04570 D68 1.07236 -0.00001 0.00129 0.00016 0.00146 1.07382 D69 -3.12547 -0.00001 0.00120 0.00028 0.00148 -3.12399 Item Value Threshold Converged? Maximum Force 0.000739 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.021801 0.001800 NO RMS Displacement 0.006701 0.001200 NO Predicted change in Energy=-6.141804D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070668 -0.120793 -0.019914 2 6 0 -0.000322 -0.014488 1.500756 3 6 0 1.403722 -0.042500 2.120096 4 6 0 1.462113 0.078349 3.653125 5 6 0 0.756532 1.313629 4.209109 6 1 0 0.868087 1.362687 5.295770 7 1 0 1.216461 2.210756 3.776761 8 1 0 -0.310344 1.325612 3.973943 9 6 0 2.910131 -0.001459 4.134334 10 1 0 2.960892 0.014520 5.226451 11 1 0 3.402096 -0.908342 3.771162 12 1 0 3.461292 0.866502 3.752606 13 17 0 0.581125 -1.425553 4.375398 14 1 0 1.922513 -0.963020 1.836072 15 1 0 1.997961 0.791919 1.725869 16 1 0 -0.546327 0.884297 1.807978 17 1 0 -0.585887 -0.862575 1.874413 18 6 0 -1.486190 -0.022778 -0.558707 19 1 0 -1.498397 0.040844 -1.650413 20 1 0 -2.019892 -0.934520 -0.271670 21 1 0 -2.026457 0.829727 -0.136710 22 6 0 0.747565 -1.231798 -0.649490 23 1 0 0.625123 -1.250551 -1.736552 24 1 0 1.809095 -1.149416 -0.408068 25 1 0 0.378566 -2.184258 -0.256335 26 8 0 0.695937 1.206755 -0.521793 27 1 0 0.813553 1.217540 -1.496575 28 1 0 0.222936 2.031891 -0.277297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526003 0.000000 3 C 2.599923 1.534831 0.000000 4 C 3.985008 2.603849 1.538893 0.000000 5 C 4.541636 3.109967 2.573309 1.527377 0.000000 6 H 5.598077 4.129512 3.513739 2.168104 1.093472 7 H 4.637624 3.407707 2.802992 2.150068 1.096949 8 H 4.254460 2.829953 2.871673 2.190935 1.092552 9 C 5.114408 3.925128 2.515572 1.527967 2.524487 10 H 6.060776 4.759247 3.475266 2.173883 2.753520 11 H 5.201208 4.186903 2.732983 2.179684 3.482522 12 H 5.261311 4.222528 2.779382 2.151232 2.779217 13 Cl 4.630982 3.254650 2.770539 1.886674 2.749824 14 H 2.850754 2.170125 1.094153 2.144318 3.489118 15 H 2.856575 2.166587 1.097629 2.123825 2.824856 16 H 2.139544 1.095592 2.181528 2.843933 2.765357 17 H 2.098610 1.096248 2.165971 2.871143 3.462479 18 C 1.517765 2.539540 3.940555 5.142203 5.435794 19 H 2.173261 3.489578 4.758779 6.074005 6.406144 20 H 2.127206 2.840179 4.270524 5.343621 5.730627 21 H 2.177669 2.738470 4.197628 5.205530 5.183178 22 C 1.516641 2.581615 3.084733 4.554070 5.485003 23 H 2.169637 3.521250 4.115743 5.613835 6.476355 24 H 2.177668 2.864552 2.789481 4.256887 5.337865 25 H 2.124992 2.817593 3.359389 4.645142 5.684915 26 O 1.613056 2.463111 3.006855 4.392069 4.732497 27 H 2.180255 3.341299 3.875088 5.313925 5.706778 28 H 2.187806 2.720107 3.383023 4.560713 4.574764 6 7 8 9 10 6 H 0.000000 7 H 1.774253 0.000000 8 H 1.771242 1.775808 0.000000 9 C 2.716573 2.808962 3.486875 0.000000 10 H 2.490421 3.157229 3.740151 1.093413 0.000000 11 H 3.728700 3.808648 4.337497 1.093783 1.778820 12 H 3.058148 2.616652 3.805918 1.096746 1.774400 13 Cl 2.950206 3.739620 2.919725 2.740515 2.908847 14 H 4.300027 3.786507 3.846294 2.679924 3.678109 15 H 3.787689 2.613427 3.266028 2.694848 3.712905 16 H 3.793958 2.956860 2.223028 4.259529 4.974239 17 H 4.332611 4.038905 3.045015 4.250989 4.958337 18 C 6.460421 5.575776 4.872955 6.430608 7.296985 19 H 7.456337 6.444624 5.890287 7.273252 8.196170 20 H 6.679369 6.062717 5.104506 6.677469 7.479186 21 H 6.178533 5.266784 4.482011 6.580469 7.368970 22 C 6.487834 5.626965 5.388474 5.392160 6.401469 23 H 7.506104 6.536585 6.334151 6.422522 7.452492 24 H 6.303167 5.399515 5.460752 4.812847 5.867639 25 H 6.606536 6.023626 5.539769 5.518279 6.447013 26 O 5.822198 4.444832 4.608511 5.295465 6.292357 27 H 6.794114 5.381160 5.585820 6.130964 7.159427 28 H 5.650055 4.177854 4.342379 5.551397 6.469732 11 12 13 14 15 11 H 0.000000 12 H 1.775928 0.000000 13 Cl 2.930952 3.733195 0.000000 14 H 2.436540 3.064000 2.908854 0.000000 15 H 3.007608 2.500913 3.734248 1.760014 0.000000 16 H 4.760009 4.454538 3.632932 3.083592 2.547288 17 H 4.416306 4.785079 2.816698 2.510703 3.071757 18 C 6.589941 6.622373 5.530548 4.270630 4.245271 19 H 7.369481 7.380572 6.541034 4.986576 4.918120 20 H 6.763366 7.034334 5.348050 4.470564 4.807691 21 H 6.910971 6.726330 5.678458 4.764470 4.434700 22 C 5.166557 5.580826 5.031375 2.762383 3.361732 23 H 6.177669 6.531203 6.114613 3.811763 4.247908 24 H 4.479032 4.909672 4.946282 2.254722 2.891044 25 H 5.195231 5.906094 4.697831 2.872866 3.925455 26 O 5.497853 5.102298 5.560998 3.431026 2.630463 27 H 6.242513 5.889622 6.443603 4.134147 3.459496 28 H 5.928072 5.299547 5.807734 4.040344 2.949731 16 17 18 19 20 16 H 0.000000 17 H 1.748583 0.000000 18 C 2.703207 2.726881 0.000000 19 H 3.684877 3.751431 1.093626 0.000000 20 H 3.131202 2.582095 1.094761 1.767547 0.000000 21 H 2.444499 2.997289 1.093953 1.786751 1.769414 22 C 3.491584 2.878281 2.541581 2.768720 2.808903 23 H 4.300415 3.828334 2.711529 2.486857 3.040043 24 H 3.820322 3.320834 3.485816 3.728223 3.837437 25 H 3.812197 2.686466 2.870669 3.227618 2.704566 26 O 2.659893 3.415699 2.504953 2.729145 3.467469 27 H 3.588927 4.201056 2.776113 2.598729 3.762999 28 H 2.501421 3.696212 2.687371 2.968619 3.718857 21 22 23 24 25 21 H 0.000000 22 C 3.493998 0.000000 23 H 3.730674 1.094097 0.000000 24 H 4.324592 1.091750 1.782383 0.000000 25 H 3.857791 1.094491 1.767382 1.772099 0.000000 26 O 2.775223 2.442439 2.742080 2.608370 3.416161 27 H 3.172583 2.592521 2.486879 2.788984 3.646867 28 H 2.554354 3.326473 3.614637 3.557206 4.219072 26 27 28 26 O 0.000000 27 H 0.981911 0.000000 28 H 0.982017 1.580707 0.000000 Stoichiometry C8H18ClO(1+) Framework group C1[X(C8H18ClO)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.164410 -0.169964 0.008537 2 6 0 0.706631 -0.241611 -0.436921 3 6 0 -0.314548 0.469941 0.461186 4 6 0 -1.779395 0.401440 -0.005422 5 6 0 -2.006235 0.912797 -1.426667 6 1 0 -3.068617 0.875528 -1.682867 7 1 0 -1.676093 1.957211 -1.485860 8 1 0 -1.454399 0.333994 -2.171069 9 6 0 -2.686497 1.114845 0.996028 10 1 0 -3.737632 1.014994 0.711953 11 1 0 -2.554679 0.718464 2.006903 12 1 0 -2.434421 2.182158 1.008375 13 17 0 -2.296666 -1.412858 0.011564 14 1 0 -0.267027 0.067860 1.477671 15 1 0 -0.066126 1.536909 0.529420 16 1 0 0.643973 0.124185 -1.467740 17 1 0 0.474140 -1.311859 -0.484644 18 6 0 3.117427 -0.842379 -0.962661 19 1 0 4.161743 -0.656214 -0.696646 20 1 0 2.946885 -1.922435 -0.908841 21 1 0 2.940912 -0.525400 -1.994697 22 6 0 2.434951 -0.506462 1.462421 23 1 0 3.503122 -0.451092 1.692622 24 1 0 1.885243 0.144293 2.145251 25 1 0 2.110305 -1.537499 1.634117 26 8 0 2.495625 1.407494 -0.053692 27 1 0 3.385473 1.611290 0.307954 28 1 0 2.465061 1.764603 -0.967966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7714862 0.5387446 0.5086687 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 681.6901882755 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 2.74D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/556343/Gau-25472.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999994 -0.003577 0.000058 -0.000029 Ang= -0.41 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9741612. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1799. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1585 612. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1799. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-15 for 1789 1780. Error on total polarization charges = 0.00902 SCF Done: E(RB3LYP) = -850.939426042 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000246411 -0.000375580 0.000078417 2 6 0.000274197 0.000020213 -0.000005913 3 6 -0.000166407 0.000075855 -0.000054953 4 6 -0.000355336 -0.000504509 0.000260959 5 6 0.000064286 -0.000023582 -0.000048269 6 1 0.000001733 0.000016692 -0.000006850 7 1 -0.000011487 0.000009015 0.000009643 8 1 0.000009339 0.000004110 0.000026824 9 6 0.000003262 0.000049044 -0.000040551 10 1 0.000005456 -0.000013043 -0.000000424 11 1 -0.000007908 -0.000006681 0.000007080 12 1 0.000023011 -0.000012931 0.000018392 13 17 0.000205102 0.000460472 -0.000269811 14 1 0.000030484 0.000045474 -0.000008201 15 1 0.000059523 -0.000020099 -0.000013905 16 1 -0.000011100 -0.000054522 -0.000013943 17 1 -0.000077436 -0.000034498 0.000083886 18 6 0.000137996 0.000037177 0.000030273 19 1 0.000019504 -0.000010673 0.000017174 20 1 -0.000033813 -0.000015839 0.000002638 21 1 0.000044325 -0.000058059 -0.000005077 22 6 -0.000000288 0.000190764 0.000064228 23 1 -0.000017731 -0.000067321 0.000042762 24 1 -0.000037428 -0.000029191 0.000006269 25 1 -0.000025363 -0.000039599 -0.000030605 26 8 0.000152938 0.000095147 -0.000069817 27 1 0.000042753 0.000046059 -0.000153322 28 1 -0.000083202 0.000216108 0.000073094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504509 RMS 0.000126290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000565303 RMS 0.000073706 Search for a local minimum. Step number 9 out of a maximum of 157 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 DE= -8.99D-06 DEPred=-6.14D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-02 DXNew= 1.4270D+00 1.0270D-01 Trust test= 1.46D+00 RLast= 3.42D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00221 0.00237 0.00238 0.00244 0.00253 Eigenvalues --- 0.00382 0.00459 0.00561 0.02335 0.03064 Eigenvalues --- 0.03198 0.03486 0.03805 0.04677 0.04778 Eigenvalues --- 0.05199 0.05314 0.05327 0.05401 0.05677 Eigenvalues --- 0.05685 0.05785 0.05828 0.06508 0.06842 Eigenvalues --- 0.07080 0.07694 0.08802 0.09047 0.11028 Eigenvalues --- 0.12551 0.12830 0.14934 0.15356 0.15918 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16010 0.16033 0.16054 0.16154 Eigenvalues --- 0.16230 0.16759 0.17247 0.18800 0.19639 Eigenvalues --- 0.20645 0.23274 0.25538 0.28517 0.28533 Eigenvalues --- 0.28573 0.28734 0.28935 0.29724 0.34386 Eigenvalues --- 0.34758 0.34804 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34830 0.34846 0.34883 0.34950 0.35453 Eigenvalues --- 0.39823 0.40342 0.50560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-5.34205391D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06380 0.09582 -0.27852 0.13797 0.00177 RFO-DIIS coefs: -0.02085 Iteration 1 RMS(Cart)= 0.00471840 RMS(Int)= 0.00000592 Iteration 2 RMS(Cart)= 0.00001035 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88373 -0.00005 -0.00046 0.00027 -0.00019 2.88354 R2 2.86816 -0.00018 -0.00026 -0.00017 -0.00043 2.86773 R3 2.86604 -0.00012 -0.00015 -0.00038 -0.00053 2.86551 R4 3.04823 0.00040 0.00299 0.00065 0.00364 3.05187 R5 2.90041 -0.00018 0.00001 0.00021 0.00022 2.90064 R6 2.07037 -0.00004 -0.00013 0.00001 -0.00011 2.07026 R7 2.07161 0.00010 0.00011 -0.00003 0.00008 2.07169 R8 2.90809 -0.00004 -0.00032 0.00053 0.00020 2.90829 R9 2.06765 -0.00002 -0.00007 -0.00000 -0.00007 2.06757 R10 2.07422 0.00002 0.00002 -0.00009 -0.00007 2.07415 R11 2.88632 -0.00003 -0.00012 0.00033 0.00020 2.88653 R12 2.88744 0.00002 -0.00016 0.00043 0.00027 2.88771 R13 3.56530 -0.00057 0.00131 -0.00339 -0.00208 3.56321 R14 2.06636 -0.00001 -0.00006 0.00008 0.00002 2.06638 R15 2.07293 -0.00000 0.00001 -0.00004 -0.00003 2.07290 R16 2.06462 -0.00001 -0.00009 0.00010 0.00001 2.06463 R17 2.06625 -0.00000 -0.00006 0.00010 0.00004 2.06629 R18 2.06695 -0.00000 -0.00005 0.00008 0.00004 2.06699 R19 2.07255 -0.00001 0.00002 -0.00004 -0.00002 2.07252 R20 2.06665 -0.00002 -0.00008 0.00009 0.00002 2.06667 R21 2.06880 0.00003 0.00007 0.00002 0.00009 2.06889 R22 2.06727 -0.00007 -0.00008 -0.00003 -0.00010 2.06717 R23 2.06754 -0.00004 -0.00009 -0.00008 -0.00016 2.06738 R24 2.06311 -0.00004 -0.00003 -0.00001 -0.00004 2.06307 R25 2.06829 0.00003 0.00003 0.00002 0.00005 2.06834 R26 1.85554 0.00016 0.00022 -0.00028 -0.00006 1.85548 R27 1.85574 0.00024 0.00023 -0.00016 0.00006 1.85580 A1 1.97387 0.00004 0.00039 0.00004 0.00043 1.97429 A2 2.02620 -0.00004 0.00021 -0.00015 0.00006 2.02625 A3 1.80370 -0.00001 -0.00064 0.00053 -0.00011 1.80360 A4 1.98570 -0.00001 0.00027 -0.00019 0.00008 1.98578 A5 1.85421 -0.00004 -0.00028 -0.00033 -0.00060 1.85361 A6 1.78987 0.00006 -0.00020 0.00017 -0.00002 1.78985 A7 2.02975 0.00005 -0.00034 0.00078 0.00044 2.03019 A8 1.88979 -0.00003 -0.00015 0.00049 0.00034 1.89013 A9 1.83500 0.00001 0.00015 -0.00057 -0.00042 1.83458 A10 1.93662 0.00002 0.00019 -0.00006 0.00013 1.93675 A11 1.91450 -0.00004 0.00010 -0.00058 -0.00048 1.91402 A12 1.84717 -0.00002 0.00008 -0.00017 -0.00010 1.84708 A13 2.02113 -0.00015 -0.00007 0.00001 -0.00006 2.02106 A14 1.92234 0.00002 -0.00024 -0.00009 -0.00033 1.92201 A15 1.91394 0.00010 0.00009 0.00024 0.00033 1.91427 A16 1.88249 0.00004 -0.00013 -0.00024 -0.00037 1.88212 A17 1.85204 0.00005 0.00029 0.00019 0.00048 1.85252 A18 1.86464 -0.00005 0.00010 -0.00012 -0.00002 1.86462 A19 1.99173 0.00004 0.00044 -0.00047 -0.00003 1.99170 A20 1.92366 -0.00001 0.00026 -0.00066 -0.00040 1.92326 A21 1.87659 -0.00005 -0.00065 0.00081 0.00016 1.87675 A22 1.94485 -0.00003 0.00026 -0.00060 -0.00033 1.94451 A23 1.86462 0.00000 -0.00030 0.00062 0.00032 1.86494 A24 1.85492 0.00005 -0.00011 0.00048 0.00037 1.85529 A25 1.92933 0.00001 -0.00005 -0.00008 -0.00012 1.92921 A26 1.90104 0.00002 -0.00002 0.00014 0.00012 1.90116 A27 1.96234 0.00001 0.00001 0.00004 0.00005 1.96240 A28 1.88832 -0.00002 -0.00003 0.00004 0.00001 1.88833 A29 1.88918 -0.00002 0.00008 -0.00022 -0.00014 1.88904 A30 1.89191 -0.00001 0.00000 0.00008 0.00008 1.89199 A31 1.93670 0.00000 -0.00003 0.00003 0.00000 1.93670 A32 1.94441 -0.00002 -0.00004 -0.00002 -0.00007 1.94435 A33 1.90212 0.00005 -0.00003 0.00018 0.00015 1.90227 A34 1.89956 -0.00001 0.00013 -0.00030 -0.00018 1.89938 A35 1.88888 -0.00002 -0.00001 0.00007 0.00006 1.88894 A36 1.89080 -0.00001 -0.00001 0.00005 0.00004 1.89083 A37 1.94823 -0.00003 -0.00014 0.00019 0.00005 1.94828 A38 1.88368 0.00004 -0.00011 -0.00003 -0.00014 1.88354 A39 1.95410 -0.00003 -0.00003 0.00009 0.00005 1.95415 A40 1.88046 -0.00000 -0.00010 0.00002 -0.00008 1.88038 A41 1.91158 0.00003 0.00030 -0.00019 0.00011 1.91170 A42 1.88295 -0.00001 0.00008 -0.00009 -0.00001 1.88293 A43 1.94402 0.00005 -0.00006 0.00040 0.00034 1.94436 A44 1.95789 0.00002 -0.00015 0.00041 0.00025 1.95814 A45 1.88229 0.00001 0.00004 -0.00051 -0.00046 1.88182 A46 1.90691 -0.00001 0.00029 -0.00017 0.00012 1.90703 A47 1.87995 -0.00006 0.00004 -0.00019 -0.00015 1.87980 A48 1.89024 -0.00001 -0.00016 0.00002 -0.00014 1.89011 A49 1.95502 0.00008 -0.00082 0.00013 -0.00070 1.95432 A50 1.96617 0.00003 -0.00052 -0.00047 -0.00100 1.96516 A51 1.87091 -0.00003 -0.00005 -0.00048 -0.00054 1.87037 D1 -3.09621 -0.00003 0.00123 -0.00410 -0.00287 -3.09909 D2 -0.90250 0.00001 0.00110 -0.00317 -0.00207 -0.90456 D3 1.06573 -0.00001 0.00120 -0.00343 -0.00223 1.06350 D4 0.84527 -0.00001 0.00018 -0.00370 -0.00352 0.84175 D5 3.03899 0.00003 0.00005 -0.00276 -0.00271 3.03628 D6 -1.27597 0.00000 0.00015 -0.00302 -0.00287 -1.27885 D7 -1.09903 -0.00006 0.00071 -0.00416 -0.00345 -1.10248 D8 1.09469 -0.00002 0.00059 -0.00323 -0.00264 1.09205 D9 3.06291 -0.00004 0.00068 -0.00349 -0.00280 3.06011 D10 3.00086 0.00000 -0.00080 -0.00077 -0.00157 2.99928 D11 -1.21907 0.00001 -0.00108 -0.00065 -0.00172 -1.22080 D12 0.85065 0.00001 -0.00107 -0.00072 -0.00180 0.84886 D13 -0.92161 -0.00003 0.00019 -0.00115 -0.00096 -0.92257 D14 1.14164 -0.00002 -0.00008 -0.00103 -0.00111 1.14054 D15 -3.07181 -0.00002 -0.00007 -0.00111 -0.00118 -3.07300 D16 1.03427 0.00001 -0.00008 -0.00123 -0.00130 1.03297 D17 3.09752 0.00002 -0.00035 -0.00111 -0.00145 3.09607 D18 -1.11593 0.00001 -0.00034 -0.00118 -0.00153 -1.11746 D19 3.12114 -0.00002 -0.00098 0.00154 0.00055 3.12169 D20 -1.01828 0.00001 -0.00076 0.00191 0.00115 -1.01713 D21 1.06179 0.00001 -0.00103 0.00185 0.00083 1.06261 D22 0.78474 -0.00003 -0.00210 0.00185 -0.00025 0.78449 D23 2.92852 0.00001 -0.00188 0.00222 0.00034 2.92886 D24 -1.27461 0.00001 -0.00214 0.00216 0.00002 -1.27459 D25 -1.20973 -0.00001 -0.00178 0.00221 0.00044 -1.20930 D26 0.93404 0.00002 -0.00155 0.00258 0.00103 0.93507 D27 3.01410 0.00002 -0.00182 0.00253 0.00071 3.01481 D28 3.03020 -0.00002 0.00172 0.00144 0.00315 3.03336 D29 -1.14201 0.00001 0.00065 0.00056 0.00121 -1.14080 D30 -1.17128 0.00000 0.00174 0.00159 0.00332 -1.16795 D31 0.93969 0.00004 0.00067 0.00071 0.00138 0.94107 D32 0.91734 -0.00000 0.00183 0.00132 0.00315 0.92048 D33 3.02830 0.00003 0.00076 0.00044 0.00120 3.02951 D34 3.13222 0.00004 0.00132 0.00432 0.00564 3.13786 D35 -1.00955 -0.00001 0.00089 0.00394 0.00483 -1.00473 D36 1.03771 0.00000 0.00092 0.00388 0.00480 1.04251 D37 0.96234 0.00002 0.00163 0.00307 0.00470 0.96704 D38 3.10375 -0.00003 0.00120 0.00269 0.00389 3.10764 D39 -1.13217 -0.00002 0.00123 0.00263 0.00386 -1.12831 D40 -1.07238 0.00006 0.00136 0.00367 0.00503 -1.06735 D41 1.06903 0.00001 0.00093 0.00328 0.00422 1.07324 D42 3.11629 0.00002 0.00096 0.00323 0.00419 3.12048 D43 -0.96438 -0.00008 -0.00210 -0.00322 -0.00532 -0.96970 D44 3.11510 -0.00006 -0.00301 -0.00150 -0.00451 3.11059 D45 1.10034 -0.00008 -0.00265 -0.00217 -0.00482 1.09551 D46 -3.12669 -0.00002 -0.00162 -0.00291 -0.00454 -3.13123 D47 0.95279 -0.00001 -0.00253 -0.00120 -0.00373 0.94906 D48 -1.06197 -0.00003 -0.00218 -0.00187 -0.00405 -1.06602 D49 1.16344 -0.00001 -0.00182 -0.00276 -0.00457 1.15886 D50 -1.04027 0.00001 -0.00273 -0.00104 -0.00377 -1.04404 D51 -3.05503 -0.00001 -0.00237 -0.00172 -0.00408 -3.05911 D52 -3.10180 -0.00001 0.00066 -0.00030 0.00036 -3.10144 D53 -1.02931 -0.00001 0.00058 -0.00020 0.00038 -1.02893 D54 1.06797 0.00000 0.00058 0.00002 0.00060 1.06857 D55 -0.90921 -0.00001 0.00158 -0.00207 -0.00049 -0.90970 D56 1.16329 -0.00001 0.00150 -0.00198 -0.00047 1.16282 D57 -3.02262 -0.00000 0.00150 -0.00175 -0.00025 -3.02287 D58 1.10984 0.00003 0.00141 -0.00144 -0.00003 1.10981 D59 -3.10084 0.00003 0.00134 -0.00135 -0.00002 -3.10086 D60 -1.00356 0.00004 0.00134 -0.00113 0.00020 -1.00336 D61 -3.07407 0.00003 0.00159 -0.00150 0.00009 -3.07398 D62 -0.95455 0.00002 0.00170 -0.00188 -0.00018 -0.95473 D63 1.13083 0.00002 0.00163 -0.00172 -0.00008 1.13074 D64 0.97930 0.00001 0.00060 0.00009 0.00070 0.98000 D65 3.09882 -0.00001 0.00072 -0.00029 0.00043 3.09924 D66 -1.09899 -0.00000 0.00065 -0.00013 0.00053 -1.09846 D67 -1.04570 -0.00001 0.00089 -0.00062 0.00027 -1.04543 D68 1.07382 -0.00003 0.00100 -0.00100 -0.00000 1.07382 D69 -3.12399 -0.00002 0.00093 -0.00083 0.00010 -3.12389 Item Value Threshold Converged? Maximum Force 0.000565 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.015259 0.001800 NO RMS Displacement 0.004718 0.001200 NO Predicted change in Energy=-2.536493D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070918 -0.120878 -0.020373 2 6 0 -0.000264 -0.010822 1.499915 3 6 0 1.403693 -0.038237 2.119774 4 6 0 1.461208 0.078685 3.653247 5 6 0 0.759663 1.315317 4.211623 6 1 0 0.870828 1.361434 5.298462 7 1 0 1.222942 2.211823 3.781611 8 1 0 -0.307080 1.331566 3.976095 9 6 0 2.908927 -0.006577 4.134869 10 1 0 2.959296 0.006445 5.227063 11 1 0 3.398268 -0.914120 3.769745 12 1 0 3.462936 0.860602 3.755529 13 17 0 0.575368 -1.423163 4.370967 14 1 0 1.923441 -0.957636 1.834026 15 1 0 1.997295 0.797523 1.727539 16 1 0 -0.546171 0.888549 1.805377 17 1 0 -0.585929 -0.858100 1.875369 18 6 0 -1.486400 -0.027256 -0.559408 19 1 0 -1.498654 0.035304 -1.651184 20 1 0 -2.017507 -0.940341 -0.271647 21 1 0 -2.029156 0.823980 -0.138187 22 6 0 0.749978 -1.230840 -0.647640 23 1 0 0.627793 -1.252367 -1.734594 24 1 0 1.811249 -1.145831 -0.406084 25 1 0 0.382885 -2.183246 -0.252492 26 8 0 0.692814 1.209199 -0.526112 27 1 0 0.807219 1.218837 -1.501253 28 1 0 0.217492 2.033129 -0.281918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525904 0.000000 3 C 2.600295 1.534950 0.000000 4 C 3.985313 2.603987 1.538999 0.000000 5 C 4.545582 3.112795 2.573464 1.527484 0.000000 6 H 5.601263 4.131688 3.513842 2.168115 1.093482 7 H 4.644421 3.412113 2.803059 2.150238 1.096932 8 H 4.258771 2.833304 2.872113 2.191069 1.092556 9 C 5.114546 3.925098 2.515421 1.528111 2.524407 10 H 6.060858 4.759299 3.475219 2.174025 2.753662 11 H 5.198988 4.185462 2.732747 2.179779 3.482511 12 H 5.263921 4.223852 2.779224 2.151458 2.778934 13 Cl 4.625743 3.251000 2.769840 1.885572 2.749295 14 H 2.848934 2.169960 1.094113 2.144104 3.489077 15 H 2.859399 2.166905 1.097591 2.124257 2.823210 16 H 2.139667 1.095532 2.181685 2.846063 2.770803 17 H 2.098231 1.096290 2.165758 2.868656 3.463011 18 C 1.517535 2.539622 3.940910 5.142575 5.441510 19 H 2.173101 3.489517 4.759112 6.074508 6.411781 20 H 2.126938 2.841075 4.270515 5.342721 5.735885 21 H 2.177461 2.738006 4.198364 5.207022 5.190353 22 C 1.516360 2.581337 3.083541 4.551739 5.485931 23 H 2.169566 3.521071 4.114886 5.612050 6.478262 24 H 2.177579 2.864028 2.787978 4.254426 5.337256 25 H 2.124423 2.817297 3.357195 4.640464 5.684208 26 O 1.614981 2.464466 3.010341 4.397218 4.739394 27 H 2.181505 3.342319 3.879155 5.319447 5.713888 28 H 2.188911 2.720309 3.386112 4.566421 4.582697 6 7 8 9 10 6 H 0.000000 7 H 1.774256 0.000000 8 H 1.771161 1.775851 0.000000 9 C 2.716477 2.808671 3.486910 0.000000 10 H 2.490541 3.157206 3.740332 1.093432 0.000000 11 H 3.728682 3.808372 4.337659 1.093803 1.778738 12 H 3.057859 2.616113 3.805717 1.096733 1.774444 13 Cl 2.949834 3.738959 2.919446 2.740065 2.908572 14 H 4.299813 3.785400 3.847613 2.677607 3.676295 15 H 3.786610 2.611336 3.263641 2.696830 3.714556 16 H 3.799098 2.964172 2.228328 4.262099 4.977383 17 H 4.331978 4.041064 3.047203 4.247877 4.954787 18 C 6.465262 5.585557 4.879342 6.430830 7.297164 19 H 7.461276 6.454423 5.896305 7.273716 8.196611 20 H 6.683319 6.071700 5.111793 6.675257 7.476683 21 H 6.185136 5.278926 4.488931 6.582819 7.371494 22 C 6.487728 5.629732 5.390939 5.388161 6.397195 23 H 7.506990 6.540897 6.337402 6.419203 7.448838 24 H 6.301794 5.399697 5.461530 4.808644 5.863284 25 H 6.604236 6.024642 5.541742 5.510691 6.438802 26 O 5.829281 4.454521 4.613527 5.302265 6.299411 27 H 6.801507 5.391427 5.590681 6.138785 7.167396 28 H 5.658504 4.189884 4.347188 5.559877 6.478720 11 12 13 14 15 11 H 0.000000 12 H 1.775956 0.000000 13 Cl 2.930760 3.732612 0.000000 14 H 2.433930 3.060753 2.910341 0.000000 15 H 3.010491 2.502963 3.733770 1.759937 0.000000 16 H 4.760983 4.458342 3.630994 3.083537 2.546284 17 H 4.411987 4.783539 2.809967 2.511683 3.071806 18 C 6.586963 6.625926 5.523408 4.268624 4.248119 19 H 7.366663 7.384513 6.534141 4.984310 4.921220 20 H 6.757526 7.035396 5.339474 4.468246 4.809943 21 H 6.910127 6.732417 5.671478 4.763066 4.437786 22 C 5.160140 5.578724 5.025325 2.758681 3.363262 23 H 6.171523 6.530247 6.108174 3.807968 4.250171 24 H 4.473240 4.906411 4.942118 2.250800 2.891987 25 H 5.184748 5.900504 4.689473 2.868621 3.925790 26 O 5.502940 5.111511 5.560980 3.432181 2.636302 27 H 6.248716 5.900416 6.443359 4.136069 3.466826 28 H 5.934609 5.311187 5.807182 4.041306 2.955053 16 17 18 19 20 16 H 0.000000 17 H 1.748504 0.000000 18 C 2.704614 2.725672 0.000000 19 H 3.685521 3.750708 1.093636 0.000000 20 H 3.134278 2.581832 1.094808 1.767544 0.000000 21 H 2.445579 2.994446 1.093898 1.786786 1.769400 22 C 3.491290 2.879090 2.541218 2.768857 2.807977 23 H 4.300361 3.828890 2.711415 2.487334 3.038944 24 H 3.819253 3.321789 3.485571 3.728379 3.836622 25 H 3.812335 2.687454 2.869968 3.227769 2.703158 26 O 2.659650 3.417019 2.505773 2.728800 3.468589 27 H 3.588113 4.201917 2.774979 2.596205 3.762054 28 H 2.500009 3.695751 2.688016 2.968392 3.719791 21 22 23 24 25 21 H 0.000000 22 C 3.493625 0.000000 23 H 3.730832 1.094012 0.000000 24 H 4.324423 1.091729 1.782374 0.000000 25 H 3.856736 1.094520 1.767240 1.772016 0.000000 26 O 2.776328 2.443733 2.742985 2.609880 3.417543 27 H 3.171575 2.594774 2.488673 2.792691 3.648784 28 H 2.555411 3.327279 3.615674 3.558267 4.219719 26 27 28 26 O 0.000000 27 H 0.981876 0.000000 28 H 0.982049 1.580388 0.000000 Stoichiometry C8H18ClO(1+) Framework group C1[X(C8H18ClO)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.163645 -0.169896 0.009002 2 6 0 0.706245 -0.239157 -0.437728 3 6 0 -0.315134 0.474032 0.459055 4 6 0 -1.780550 0.400922 -0.005411 5 6 0 -2.011350 0.913171 -1.425812 6 1 0 -3.074064 0.872772 -1.680197 7 1 0 -1.684635 1.958672 -1.484512 8 1 0 -1.459110 0.336826 -2.171825 9 6 0 -2.688065 1.111168 0.998128 10 1 0 -3.739437 1.008145 0.715997 11 1 0 -2.553244 0.714568 2.008542 12 1 0 -2.439299 2.179242 1.010660 13 17 0 -2.291660 -1.413982 0.010992 14 1 0 -0.265804 0.075213 1.476696 15 1 0 -0.068415 1.541579 0.523707 16 1 0 0.644875 0.125793 -1.468861 17 1 0 0.472238 -1.309146 -0.484783 18 6 0 3.116327 -0.847181 -0.958777 19 1 0 4.160722 -0.661358 -0.692793 20 1 0 2.944351 -1.926836 -0.900684 21 1 0 2.940840 -0.534187 -1.992146 22 6 0 2.431779 -0.502028 1.464042 23 1 0 3.499653 -0.448274 1.695598 24 1 0 1.882361 0.151663 2.144261 25 1 0 2.104835 -1.531942 1.638280 26 8 0 2.499378 1.408366 -0.058342 27 1 0 3.390574 1.610081 0.301048 28 1 0 2.469380 1.761776 -0.974106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7709153 0.5389463 0.5087810 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 681.6985269071 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 2.74D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/556343/Gau-25472.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000534 -0.000037 -0.000193 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9730803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1764. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 937 301. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1790. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1778 1661. Error on total polarization charges = 0.00902 SCF Done: E(RB3LYP) = -850.939428547 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000102057 -0.000170994 0.000067144 2 6 0.000325682 0.000024146 0.000007325 3 6 -0.000249540 0.000036160 -0.000087778 4 6 -0.000210394 -0.000304782 0.000173351 5 6 0.000048137 -0.000046190 -0.000061199 6 1 0.000000882 0.000019086 -0.000005793 7 1 -0.000012643 0.000008285 0.000004398 8 1 -0.000003952 0.000000047 -0.000013515 9 6 -0.000018453 0.000025127 -0.000026377 10 1 0.000000396 0.000005157 -0.000007648 11 1 -0.000013092 0.000003702 0.000006386 12 1 0.000017820 -0.000010983 0.000010780 13 17 0.000149274 0.000285585 -0.000144824 14 1 0.000030875 0.000019523 -0.000004068 15 1 0.000063083 -0.000002103 -0.000016961 16 1 -0.000055078 -0.000020252 0.000017437 17 1 -0.000073486 -0.000018105 0.000057361 18 6 0.000065408 0.000053318 0.000016395 19 1 0.000010641 -0.000020830 0.000031069 20 1 -0.000029813 0.000003530 -0.000006398 21 1 0.000009694 -0.000017131 0.000001427 22 6 0.000063764 0.000143600 0.000054846 23 1 -0.000021067 -0.000044830 0.000002527 24 1 -0.000037133 -0.000013916 -0.000016601 25 1 -0.000015338 -0.000053756 -0.000023387 26 8 -0.000001178 -0.000094253 0.000065973 27 1 0.000067855 0.000019039 -0.000175830 28 1 -0.000010290 0.000171821 0.000073960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325682 RMS 0.000089593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000351978 RMS 0.000052047 Search for a local minimum. Step number 10 out of a maximum of 157 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 DE= -2.50D-06 DEPred=-2.54D-06 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 1.4270D+00 6.8507D-02 Trust test= 9.87D-01 RLast= 2.28D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00220 0.00235 0.00239 0.00246 0.00299 Eigenvalues --- 0.00369 0.00451 0.00559 0.02165 0.03085 Eigenvalues --- 0.03326 0.03593 0.03832 0.04709 0.04816 Eigenvalues --- 0.05190 0.05305 0.05327 0.05390 0.05675 Eigenvalues --- 0.05692 0.05785 0.05839 0.06591 0.06804 Eigenvalues --- 0.07122 0.07717 0.08825 0.09071 0.10810 Eigenvalues --- 0.12551 0.12865 0.14636 0.15488 0.15924 Eigenvalues --- 0.15958 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16017 0.16053 0.16090 0.16174 Eigenvalues --- 0.16383 0.16421 0.17378 0.17702 0.18846 Eigenvalues --- 0.20356 0.23422 0.25395 0.28491 0.28523 Eigenvalues --- 0.28691 0.28757 0.28984 0.29704 0.34388 Eigenvalues --- 0.34746 0.34805 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34825 Eigenvalues --- 0.34831 0.34870 0.34942 0.35020 0.35376 Eigenvalues --- 0.40011 0.40463 0.49368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-3.04703646D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87751 0.41522 -0.21541 -0.08298 0.03582 RFO-DIIS coefs: -0.05053 0.02037 Iteration 1 RMS(Cart)= 0.00160517 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88354 -0.00009 -0.00012 -0.00014 -0.00026 2.88328 R2 2.86773 -0.00007 0.00005 -0.00032 -0.00027 2.86745 R3 2.86551 -0.00004 -0.00001 -0.00029 -0.00030 2.86521 R4 3.05187 0.00012 0.00109 0.00095 0.00205 3.05392 R5 2.90064 -0.00025 0.00057 -0.00085 -0.00028 2.90036 R6 2.07026 0.00001 -0.00008 0.00005 -0.00003 2.07022 R7 2.07169 0.00007 -0.00007 0.00020 0.00013 2.07181 R8 2.90829 -0.00007 0.00014 -0.00010 0.00004 2.90832 R9 2.06757 -0.00000 -0.00001 -0.00003 -0.00004 2.06753 R10 2.07415 0.00004 -0.00014 0.00013 -0.00001 2.07414 R11 2.88653 -0.00006 0.00027 -0.00020 0.00007 2.88660 R12 2.88771 -0.00002 0.00024 -0.00004 0.00020 2.88791 R13 3.56321 -0.00035 -0.00084 -0.00140 -0.00223 3.56098 R14 2.06638 -0.00000 0.00002 -0.00002 0.00001 2.06639 R15 2.07290 -0.00000 -0.00003 -0.00001 -0.00004 2.07286 R16 2.06463 0.00001 0.00003 -0.00000 0.00003 2.06467 R17 2.06629 -0.00001 0.00004 -0.00003 0.00001 2.06630 R18 2.06699 -0.00001 0.00004 -0.00003 0.00001 2.06700 R19 2.07252 -0.00000 -0.00004 0.00001 -0.00003 2.07249 R20 2.06667 -0.00003 0.00008 -0.00011 -0.00003 2.06664 R21 2.06889 0.00001 -0.00001 0.00006 0.00005 2.06894 R22 2.06717 -0.00002 0.00003 -0.00010 -0.00007 2.06710 R23 2.06738 0.00000 -0.00004 -0.00004 -0.00008 2.06730 R24 2.06307 -0.00004 0.00005 -0.00014 -0.00008 2.06299 R25 2.06834 0.00004 -0.00006 0.00014 0.00007 2.06842 R26 1.85548 0.00018 -0.00014 0.00037 0.00022 1.85570 R27 1.85580 0.00017 -0.00014 0.00041 0.00027 1.85607 A1 1.97429 -0.00002 0.00016 0.00004 0.00019 1.97449 A2 2.02625 0.00003 0.00008 0.00017 0.00025 2.02650 A3 1.80360 -0.00002 -0.00041 0.00002 -0.00039 1.80321 A4 1.98578 0.00001 0.00007 0.00013 0.00020 1.98599 A5 1.85361 0.00002 -0.00036 0.00001 -0.00035 1.85326 A6 1.78985 -0.00002 0.00036 -0.00046 -0.00010 1.78975 A7 2.03019 0.00002 -0.00018 0.00052 0.00034 2.03053 A8 1.89013 -0.00002 -0.00015 0.00014 -0.00002 1.89012 A9 1.83458 0.00002 -0.00011 0.00015 0.00004 1.83462 A10 1.93675 0.00000 -0.00023 0.00011 -0.00012 1.93664 A11 1.91402 0.00001 0.00016 -0.00014 0.00002 1.91404 A12 1.84708 -0.00003 0.00060 -0.00092 -0.00032 1.84676 A13 2.02106 -0.00017 0.00001 -0.00053 -0.00051 2.02055 A14 1.92201 0.00006 -0.00001 0.00017 0.00016 1.92217 A15 1.91427 0.00007 -0.00034 0.00058 0.00025 1.91451 A16 1.88212 0.00006 -0.00005 0.00006 0.00001 1.88213 A17 1.85252 0.00004 0.00006 0.00017 0.00024 1.85276 A18 1.86462 -0.00005 0.00036 -0.00048 -0.00012 1.86450 A19 1.99170 -0.00007 0.00006 -0.00055 -0.00049 1.99121 A20 1.92326 0.00003 -0.00030 0.00006 -0.00024 1.92302 A21 1.87675 0.00001 0.00004 0.00022 0.00026 1.87701 A22 1.94451 0.00003 -0.00021 0.00004 -0.00017 1.94434 A23 1.86494 0.00001 0.00018 0.00014 0.00032 1.86526 A24 1.85529 -0.00000 0.00028 0.00015 0.00043 1.85572 A25 1.92921 0.00002 -0.00013 0.00012 -0.00000 1.92920 A26 1.90116 0.00002 -0.00007 0.00022 0.00015 1.90131 A27 1.96240 -0.00002 -0.00003 -0.00008 -0.00011 1.96229 A28 1.88833 -0.00002 0.00012 -0.00011 0.00001 1.88834 A29 1.88904 0.00000 -0.00001 -0.00004 -0.00005 1.88899 A30 1.89199 -0.00001 0.00013 -0.00012 0.00001 1.89200 A31 1.93670 -0.00000 -0.00003 -0.00001 -0.00004 1.93666 A32 1.94435 -0.00001 0.00003 -0.00012 -0.00009 1.94426 A33 1.90227 0.00003 -0.00012 0.00032 0.00021 1.90248 A34 1.89938 0.00000 -0.00004 -0.00008 -0.00012 1.89926 A35 1.88894 -0.00001 0.00011 -0.00009 0.00002 1.88896 A36 1.89083 -0.00001 0.00006 -0.00003 0.00003 1.89086 A37 1.94828 -0.00002 0.00010 -0.00012 -0.00003 1.94825 A38 1.88354 0.00004 -0.00025 0.00028 0.00003 1.88357 A39 1.95415 -0.00001 -0.00009 0.00010 0.00001 1.95416 A40 1.88038 -0.00001 0.00006 -0.00015 -0.00009 1.88030 A41 1.91170 0.00002 -0.00004 0.00014 0.00010 1.91180 A42 1.88293 -0.00002 0.00023 -0.00025 -0.00002 1.88291 A43 1.94436 0.00001 0.00017 0.00005 0.00022 1.94459 A44 1.95814 0.00001 0.00002 0.00025 0.00026 1.95840 A45 1.88182 0.00004 -0.00036 0.00014 -0.00022 1.88161 A46 1.90703 -0.00001 -0.00002 0.00006 0.00004 1.90707 A47 1.87980 -0.00005 0.00020 -0.00052 -0.00032 1.87948 A48 1.89011 -0.00001 -0.00001 -0.00002 -0.00003 1.89008 A49 1.95432 0.00006 -0.00080 0.00076 -0.00005 1.95427 A50 1.96516 0.00008 -0.00116 0.00098 -0.00020 1.96497 A51 1.87037 -0.00003 -0.00035 0.00035 -0.00001 1.87035 D1 -3.09909 0.00003 0.00260 0.00013 0.00272 -3.09636 D2 -0.90456 0.00003 0.00202 0.00079 0.00282 -0.90174 D3 1.06350 -0.00000 0.00259 -0.00012 0.00246 1.06597 D4 0.84175 0.00001 0.00222 -0.00029 0.00193 0.84368 D5 3.03628 0.00001 0.00165 0.00037 0.00202 3.03829 D6 -1.27885 -0.00002 0.00221 -0.00054 0.00167 -1.27718 D7 -1.10248 0.00003 0.00201 0.00017 0.00218 -1.10030 D8 1.09205 0.00003 0.00144 0.00083 0.00227 1.09432 D9 3.06011 -0.00000 0.00200 -0.00008 0.00192 3.06203 D10 2.99928 -0.00002 0.00054 -0.00093 -0.00039 2.99889 D11 -1.22080 -0.00002 0.00052 -0.00102 -0.00050 -1.22130 D12 0.84886 -0.00002 0.00059 -0.00110 -0.00051 0.84835 D13 -0.92257 0.00002 0.00091 -0.00051 0.00041 -0.92216 D14 1.14054 0.00001 0.00089 -0.00059 0.00030 1.14083 D15 -3.07300 0.00001 0.00096 -0.00067 0.00029 -3.07270 D16 1.03297 0.00001 0.00116 -0.00099 0.00018 1.03314 D17 3.09607 0.00001 0.00114 -0.00107 0.00007 3.09614 D18 -1.11746 0.00001 0.00121 -0.00115 0.00006 -1.11740 D19 3.12169 -0.00000 -0.00139 0.00032 -0.00107 3.12062 D20 -1.01713 0.00001 -0.00128 0.00062 -0.00066 -1.01779 D21 1.06261 0.00002 -0.00152 0.00084 -0.00068 1.06193 D22 0.78449 -0.00001 -0.00181 -0.00006 -0.00187 0.78262 D23 2.92886 -0.00000 -0.00170 0.00024 -0.00146 2.92740 D24 -1.27459 0.00001 -0.00194 0.00046 -0.00148 -1.27607 D25 -1.20930 -0.00003 -0.00163 0.00014 -0.00149 -1.21079 D26 0.93507 -0.00002 -0.00152 0.00044 -0.00108 0.93399 D27 3.01481 -0.00000 -0.00176 0.00066 -0.00110 3.01371 D28 3.03336 -0.00001 0.00355 -0.00004 0.00351 3.03687 D29 -1.14080 0.00006 0.00165 0.00167 0.00332 -1.13749 D30 -1.16795 -0.00004 0.00338 0.00002 0.00340 -1.16456 D31 0.94107 0.00003 0.00148 0.00172 0.00320 0.94427 D32 0.92048 -0.00003 0.00347 -0.00004 0.00343 0.92392 D33 3.02951 0.00004 0.00157 0.00166 0.00324 3.03274 D34 3.13786 -0.00002 0.00093 -0.00048 0.00045 3.13832 D35 -1.00473 -0.00003 0.00087 -0.00065 0.00022 -1.00451 D36 1.04251 -0.00001 0.00110 -0.00079 0.00031 1.04282 D37 0.96704 -0.00002 0.00149 -0.00119 0.00030 0.96734 D38 3.10764 -0.00002 0.00142 -0.00136 0.00007 3.10770 D39 -1.12831 -0.00000 0.00165 -0.00149 0.00016 -1.12815 D40 -1.06735 0.00001 0.00079 -0.00004 0.00075 -1.06660 D41 1.07324 0.00001 0.00073 -0.00021 0.00052 1.07376 D42 3.12048 0.00003 0.00096 -0.00035 0.00061 3.12109 D43 -0.96970 0.00001 -0.00080 -0.00045 -0.00125 -0.97094 D44 3.11059 0.00000 -0.00032 -0.00012 -0.00044 3.11015 D45 1.09551 -0.00001 -0.00051 -0.00045 -0.00096 1.09455 D46 -3.13123 0.00001 -0.00075 -0.00035 -0.00110 -3.13233 D47 0.94906 -0.00000 -0.00027 -0.00002 -0.00029 0.94876 D48 -1.06602 -0.00002 -0.00047 -0.00035 -0.00082 -1.06684 D49 1.15886 0.00002 -0.00117 0.00009 -0.00108 1.15778 D50 -1.04404 0.00001 -0.00069 0.00042 -0.00027 -1.04431 D51 -3.05911 -0.00001 -0.00088 0.00009 -0.00079 -3.05991 D52 -3.10144 -0.00001 0.00063 -0.00001 0.00062 -3.10082 D53 -1.02893 -0.00000 0.00065 0.00007 0.00072 -1.02821 D54 1.06857 -0.00001 0.00074 0.00002 0.00076 1.06934 D55 -0.90970 -0.00000 0.00010 -0.00034 -0.00024 -0.90994 D56 1.16282 0.00000 0.00012 -0.00026 -0.00014 1.16268 D57 -3.02287 -0.00001 0.00021 -0.00031 -0.00010 -3.02297 D58 1.10981 0.00001 0.00042 -0.00005 0.00037 1.11018 D59 -3.10086 0.00002 0.00045 0.00002 0.00047 -3.10039 D60 -1.00336 0.00001 0.00054 -0.00003 0.00051 -1.00285 D61 -3.07398 -0.00002 0.00039 -0.00121 -0.00082 -3.07479 D62 -0.95473 -0.00003 0.00034 -0.00139 -0.00105 -0.95579 D63 1.13074 -0.00002 0.00035 -0.00129 -0.00095 1.12980 D64 0.98000 0.00003 0.00070 -0.00056 0.00015 0.98015 D65 3.09924 0.00002 0.00065 -0.00074 -0.00009 3.09915 D66 -1.09846 0.00002 0.00066 -0.00065 0.00001 -1.09845 D67 -1.04543 -0.00000 0.00044 -0.00084 -0.00040 -1.04583 D68 1.07382 -0.00001 0.00038 -0.00102 -0.00064 1.07318 D69 -3.12389 -0.00000 0.00039 -0.00093 -0.00053 -3.12442 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.007416 0.001800 NO RMS Displacement 0.001605 0.001200 NO Predicted change in Energy=-1.334973D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070860 -0.121866 -0.020201 2 6 0 0.000363 -0.011973 1.499934 3 6 0 1.404297 -0.037732 2.119552 4 6 0 1.461037 0.078465 3.653129 5 6 0 0.758745 1.314910 4.211081 6 1 0 0.869632 1.361314 5.297941 7 1 0 1.221516 2.211617 3.780998 8 1 0 -0.307985 1.330421 3.975357 9 6 0 2.908850 -0.005598 4.135010 10 1 0 2.959014 0.007726 5.227215 11 1 0 3.398770 -0.913010 3.770325 12 1 0 3.462471 0.861747 3.755535 13 17 0 0.576270 -1.423083 4.369692 14 1 0 1.925361 -0.956272 1.833527 15 1 0 1.996919 0.798923 1.727754 16 1 0 -0.546567 0.886624 1.805779 17 1 0 -0.584354 -0.859905 1.875587 18 6 0 -1.486108 -0.026143 -0.559074 19 1 0 -1.498303 0.036847 -1.650810 20 1 0 -2.018433 -0.938682 -0.271736 21 1 0 -2.027722 0.825565 -0.137434 22 6 0 0.748840 -1.232142 -0.648091 23 1 0 0.625428 -1.254169 -1.734854 24 1 0 1.810394 -1.147831 -0.407735 25 1 0 0.381537 -2.184261 -0.252341 26 8 0 0.694600 1.208570 -0.525841 27 1 0 0.806087 1.219940 -1.501421 28 1 0 0.221416 2.032976 -0.278560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525765 0.000000 3 C 2.600329 1.534803 0.000000 4 C 3.984996 2.603459 1.539019 0.000000 5 C 4.544922 3.112247 2.573105 1.527521 0.000000 6 H 5.600623 4.131151 3.513595 2.168148 1.093487 7 H 4.643759 3.411573 2.802389 2.150363 1.096910 8 H 4.257916 2.832812 2.871892 2.191042 1.092574 9 C 5.114486 3.924661 2.515310 1.528214 2.524377 10 H 6.060718 4.758847 3.475166 2.174094 2.753623 11 H 5.199262 4.185178 2.732962 2.179809 3.482474 12 H 5.263849 4.223425 2.778774 2.151687 2.779031 13 Cl 4.624187 3.249371 2.769107 1.884389 2.748647 14 H 2.849112 2.169932 1.094091 2.144116 3.488843 15 H 2.859879 2.166955 1.097588 2.124453 2.822451 16 H 2.139521 1.095514 2.181458 2.845400 2.769972 17 H 2.098188 1.096357 2.165692 2.867720 3.462407 18 C 1.517390 2.539549 3.940763 5.141912 5.439868 19 H 2.172940 3.489350 4.758811 6.073812 6.410107 20 H 2.126852 2.841327 4.271423 5.342833 5.734722 21 H 2.177309 2.737804 4.197383 5.205571 5.187816 22 C 1.516201 2.581286 3.084816 4.552517 5.486267 23 H 2.169553 3.521023 4.116164 5.612889 6.478586 24 H 2.177591 2.864539 2.790057 4.256345 5.338963 25 H 2.124153 2.816841 3.358497 4.640899 5.684067 26 O 1.616063 2.464844 3.009160 4.396403 4.738550 27 H 2.182542 3.342892 3.879567 5.319897 5.713487 28 H 2.189867 2.719140 3.382008 4.562340 4.578342 6 7 8 9 10 6 H 0.000000 7 H 1.774247 0.000000 8 H 1.771147 1.775854 0.000000 9 C 2.716481 2.808641 3.486899 0.000000 10 H 2.490526 3.157147 3.740314 1.093437 0.000000 11 H 3.728632 3.808391 4.337632 1.093807 1.778671 12 H 3.058006 2.616234 3.805827 1.096716 1.774447 13 Cl 2.949674 3.738175 2.918766 2.739575 2.908613 14 H 4.299760 3.784649 3.847628 2.677286 3.676255 15 H 3.785934 2.610128 3.262943 2.696990 3.714545 16 H 3.798177 2.963650 2.227319 4.261606 4.976724 17 H 4.331327 4.040545 3.046792 4.247035 4.953953 18 C 6.463681 5.583460 4.877428 6.430436 7.296670 19 H 7.459656 6.452254 5.894400 7.273274 8.196081 20 H 6.682230 6.070116 5.110016 6.675940 7.477240 21 H 6.182636 5.275680 4.486360 6.581364 7.369929 22 C 6.488135 5.630252 5.390722 5.389630 6.398544 23 H 7.507369 6.541531 6.337024 6.420923 7.450396 24 H 6.303617 5.401681 5.462670 4.811220 5.865774 25 H 6.604163 6.024711 5.540926 5.512054 6.440010 26 O 5.828414 4.453382 4.613113 5.301004 6.298195 27 H 6.801128 5.390729 5.590032 6.139455 7.167921 28 H 5.654085 4.184749 4.343922 5.554969 6.473765 11 12 13 14 15 11 H 0.000000 12 H 1.775962 0.000000 13 Cl 2.930174 3.731997 0.000000 14 H 2.433925 3.059742 2.910343 0.000000 15 H 3.011311 2.502736 3.733014 1.759835 0.000000 16 H 4.760652 4.458089 3.628934 3.083418 2.546194 17 H 4.411137 4.782791 2.807984 2.511917 3.071895 18 C 6.587280 6.625152 5.522461 4.269403 4.247563 19 H 7.366970 7.383652 6.533122 4.984813 4.920572 20 H 6.759068 7.035678 5.339474 4.470565 4.810435 21 H 6.909416 6.730434 5.670218 4.763034 4.435918 22 C 5.162012 5.580331 5.024379 2.760205 3.365645 23 H 6.173719 6.532250 6.107080 3.809450 4.252744 24 H 4.475965 4.909235 4.941926 2.252369 2.895679 25 H 5.186676 5.901982 4.688337 2.870922 3.928056 26 O 5.501880 5.109950 5.559303 3.430442 2.634870 27 H 6.250022 5.900870 6.442697 4.136490 3.467406 28 H 5.930251 5.305670 5.803147 4.037319 2.949676 16 17 18 19 20 16 H 0.000000 17 H 1.748331 0.000000 18 C 2.703407 2.726884 0.000000 19 H 3.684552 3.751659 1.093619 0.000000 20 H 3.132762 2.583367 1.094834 1.767494 0.000000 21 H 2.444100 2.996059 1.093861 1.786803 1.769375 22 C 3.491235 2.878354 2.541132 2.768651 2.808124 23 H 4.300308 3.828094 2.710921 2.486769 3.038132 24 H 3.820199 3.321337 3.485400 3.727757 3.836946 25 H 3.811505 2.686065 2.870480 3.228441 2.704016 26 O 2.660939 3.417773 2.506213 2.728976 3.469266 27 H 3.588641 4.202769 2.773968 2.594656 3.761607 28 H 2.499678 3.695724 2.689665 2.970696 3.721253 21 22 23 24 25 21 H 0.000000 22 C 3.493454 0.000000 23 H 3.730448 1.093970 0.000000 24 H 4.324175 1.091685 1.782329 0.000000 25 H 3.857043 1.094559 1.767031 1.771994 0.000000 26 O 2.776434 2.444373 2.744372 2.609899 3.418203 27 H 3.169616 2.596951 2.491654 2.794838 3.650893 28 H 2.556635 3.328021 3.617919 3.557959 4.220357 26 27 28 26 O 0.000000 27 H 0.981995 0.000000 28 H 0.982190 1.580587 0.000000 Stoichiometry C8H18ClO(1+) Framework group C1[X(C8H18ClO)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.163289 -0.170362 0.008954 2 6 0 0.705835 -0.239234 -0.437191 3 6 0 -0.315280 0.474208 0.459439 4 6 0 -1.780619 0.400239 -0.005200 5 6 0 -2.010980 0.913342 -1.425404 6 1 0 -3.073616 0.873062 -1.680153 7 1 0 -1.684232 1.958841 -1.483554 8 1 0 -1.458540 0.337293 -2.171526 9 6 0 -2.688404 1.110287 0.998392 10 1 0 -3.739699 1.007470 0.715883 11 1 0 -2.554034 0.713082 2.008633 12 1 0 -2.439584 2.178322 1.011631 13 17 0 -2.290592 -1.413764 0.010373 14 1 0 -0.265897 0.075867 1.477241 15 1 0 -0.068815 1.541830 0.523757 16 1 0 0.644234 0.125473 -1.468377 17 1 0 0.471505 -1.309220 -0.484263 18 6 0 3.115960 -0.844689 -0.960672 19 1 0 4.160308 -0.658559 -0.694783 20 1 0 2.945006 -1.924648 -0.904773 21 1 0 2.939637 -0.529703 -1.993253 22 6 0 2.432508 -0.504770 1.463106 23 1 0 3.500547 -0.452182 1.693970 24 1 0 1.884009 0.147893 2.144983 25 1 0 2.105284 -1.534891 1.635829 26 8 0 2.498116 1.409310 -0.055761 27 1 0 3.390725 1.610589 0.300681 28 1 0 2.464442 1.764855 -0.970720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7710680 0.5391178 0.5089374 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 681.7558518694 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 2.74D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/556343/Gau-25472.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000486 -0.000025 -0.000088 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9752427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1792. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1509 113. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1792. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1468 97. Error on total polarization charges = 0.00902 SCF Done: E(RB3LYP) = -850.939429847 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000028753 -0.000007275 0.000032483 2 6 0.000237199 0.000028020 0.000002865 3 6 -0.000205712 0.000000045 -0.000085424 4 6 -0.000052037 -0.000103883 0.000090586 5 6 0.000024947 -0.000039718 -0.000030779 6 1 -0.000001550 0.000018868 -0.000003360 7 1 -0.000005962 0.000011802 0.000002248 8 1 0.000004513 0.000007720 -0.000005198 9 6 -0.000035869 0.000001067 -0.000008471 10 1 -0.000000829 0.000008161 -0.000004029 11 1 -0.000009922 0.000005451 0.000000103 12 1 0.000010031 -0.000005127 0.000006755 13 17 0.000063629 0.000102994 -0.000036235 14 1 0.000030742 -0.000009915 -0.000024106 15 1 0.000045676 -0.000003794 -0.000005960 16 1 -0.000043875 0.000003951 0.000009045 17 1 -0.000046993 -0.000007046 0.000024958 18 6 0.000036342 0.000023781 0.000015360 19 1 0.000005184 -0.000015308 0.000019165 20 1 -0.000017877 0.000003028 -0.000003175 21 1 0.000008835 -0.000006514 -0.000000708 22 6 0.000050755 0.000063092 0.000046626 23 1 -0.000017277 -0.000010138 -0.000012564 24 1 -0.000015644 -0.000001595 0.000010655 25 1 -0.000005897 -0.000040477 -0.000016808 26 8 -0.000106508 -0.000088564 0.000024837 27 1 0.000050273 0.000004606 -0.000041373 28 1 0.000026581 0.000056767 -0.000007497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237199 RMS 0.000049203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164317 RMS 0.000025251 Search for a local minimum. Step number 11 out of a maximum of 157 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= -1.30D-06 DEPred=-1.33D-06 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-02 DXNew= 1.4270D+00 3.7261D-02 Trust test= 9.74D-01 RLast= 1.24D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00218 0.00235 0.00240 0.00250 0.00303 Eigenvalues --- 0.00423 0.00514 0.00609 0.02148 0.03124 Eigenvalues --- 0.03305 0.03614 0.03839 0.04673 0.04746 Eigenvalues --- 0.05197 0.05303 0.05327 0.05387 0.05674 Eigenvalues --- 0.05691 0.05783 0.05798 0.06628 0.06901 Eigenvalues --- 0.07111 0.07782 0.08770 0.09017 0.10939 Eigenvalues --- 0.12547 0.12853 0.13933 0.15647 0.15788 Eigenvalues --- 0.15941 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16012 0.16045 0.16059 0.16089 0.16143 Eigenvalues --- 0.16185 0.16394 0.17047 0.17661 0.18823 Eigenvalues --- 0.20349 0.23274 0.25372 0.28476 0.28526 Eigenvalues --- 0.28754 0.28818 0.29052 0.29665 0.34365 Eigenvalues --- 0.34711 0.34808 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34825 0.34830 Eigenvalues --- 0.34867 0.34878 0.34918 0.35011 0.35362 Eigenvalues --- 0.39141 0.40114 0.47546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-7.38251418D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.57214 0.48967 0.03222 -0.11953 0.01415 RFO-DIIS coefs: 0.00354 -0.00647 0.01428 Iteration 1 RMS(Cart)= 0.00063049 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88328 -0.00006 0.00015 -0.00029 -0.00014 2.88314 R2 2.86745 -0.00004 0.00012 -0.00024 -0.00012 2.86733 R3 2.86521 -0.00002 0.00008 -0.00014 -0.00006 2.86514 R4 3.05392 -0.00003 -0.00122 0.00079 -0.00044 3.05348 R5 2.90036 -0.00016 0.00025 -0.00073 -0.00048 2.89988 R6 2.07022 0.00003 0.00000 0.00005 0.00005 2.07027 R7 2.07181 0.00004 -0.00007 0.00018 0.00011 2.07193 R8 2.90832 0.00002 0.00012 0.00002 0.00014 2.90846 R9 2.06753 0.00003 0.00003 0.00003 0.00006 2.06759 R10 2.07414 0.00002 -0.00004 0.00010 0.00006 2.07420 R11 2.88660 -0.00003 0.00009 -0.00012 -0.00003 2.88657 R12 2.88791 -0.00004 0.00006 -0.00008 -0.00003 2.88788 R13 3.56098 -0.00012 0.00002 -0.00101 -0.00099 3.55999 R14 2.06639 -0.00000 0.00002 -0.00001 0.00001 2.06640 R15 2.07286 0.00000 0.00001 -0.00001 -0.00000 2.07286 R16 2.06467 -0.00000 0.00002 -0.00002 -0.00000 2.06466 R17 2.06630 -0.00000 0.00003 -0.00003 0.00000 2.06630 R18 2.06700 -0.00001 0.00002 -0.00003 -0.00001 2.06699 R19 2.07249 -0.00000 -0.00000 -0.00001 -0.00001 2.07248 R20 2.06664 -0.00002 0.00005 -0.00010 -0.00004 2.06660 R21 2.06894 0.00001 -0.00002 0.00004 0.00001 2.06895 R22 2.06710 -0.00001 0.00004 -0.00006 -0.00003 2.06707 R23 2.06730 0.00002 0.00003 0.00001 0.00004 2.06734 R24 2.06299 -0.00001 0.00005 -0.00009 -0.00004 2.06295 R25 2.06842 0.00003 -0.00005 0.00011 0.00006 2.06848 R26 1.85570 0.00004 -0.00019 0.00027 0.00008 1.85578 R27 1.85607 0.00004 -0.00018 0.00027 0.00008 1.85615 A1 1.97449 -0.00001 -0.00012 0.00013 0.00001 1.97450 A2 2.02650 -0.00001 -0.00020 0.00014 -0.00005 2.02645 A3 1.80321 0.00002 0.00018 -0.00016 0.00001 1.80322 A4 1.98599 0.00003 -0.00018 0.00030 0.00011 1.98610 A5 1.85326 -0.00000 0.00014 -0.00010 0.00003 1.85329 A6 1.78975 -0.00002 0.00033 -0.00047 -0.00014 1.78961 A7 2.03053 -0.00002 -0.00005 0.00019 0.00014 2.03068 A8 1.89012 0.00000 -0.00005 -0.00001 -0.00006 1.89006 A9 1.83462 0.00001 -0.00010 0.00006 -0.00003 1.83459 A10 1.93664 0.00003 -0.00001 0.00023 0.00022 1.93686 A11 1.91404 0.00001 -0.00001 0.00003 0.00002 1.91406 A12 1.84676 -0.00002 0.00025 -0.00061 -0.00036 1.84640 A13 2.02055 -0.00005 0.00023 -0.00031 -0.00009 2.02046 A14 1.92217 0.00002 -0.00004 0.00013 0.00008 1.92226 A15 1.91451 0.00003 -0.00011 0.00038 0.00027 1.91479 A16 1.88213 0.00003 -0.00005 0.00008 0.00003 1.88216 A17 1.85276 0.00001 -0.00009 0.00009 0.00000 1.85276 A18 1.86450 -0.00002 0.00006 -0.00039 -0.00033 1.86416 A19 1.99121 -0.00004 0.00011 -0.00032 -0.00020 1.99100 A20 1.92302 0.00002 -0.00011 0.00004 -0.00007 1.92295 A21 1.87701 0.00001 0.00007 0.00013 0.00020 1.87721 A22 1.94434 0.00001 -0.00010 0.00001 -0.00009 1.94425 A23 1.86526 0.00001 0.00004 0.00010 0.00014 1.86540 A24 1.85572 -0.00002 -0.00001 0.00007 0.00006 1.85579 A25 1.92920 0.00002 -0.00003 0.00012 0.00009 1.92929 A26 1.90131 0.00002 -0.00004 0.00017 0.00013 1.90143 A27 1.96229 -0.00001 0.00006 -0.00005 0.00000 1.96229 A28 1.88834 -0.00001 0.00002 -0.00010 -0.00008 1.88826 A29 1.88899 -0.00000 -0.00004 -0.00004 -0.00008 1.88890 A30 1.89200 -0.00001 0.00004 -0.00010 -0.00006 1.89193 A31 1.93666 -0.00000 0.00002 -0.00003 -0.00001 1.93666 A32 1.94426 -0.00001 0.00005 -0.00011 -0.00007 1.94419 A33 1.90248 0.00002 -0.00007 0.00023 0.00016 1.90264 A34 1.89926 0.00001 -0.00003 -0.00000 -0.00003 1.89924 A35 1.88896 -0.00001 0.00002 -0.00007 -0.00005 1.88892 A36 1.89086 -0.00000 0.00001 -0.00002 -0.00001 1.89084 A37 1.94825 -0.00001 0.00005 -0.00011 -0.00006 1.94819 A38 1.88357 0.00002 -0.00000 0.00019 0.00019 1.88377 A39 1.95416 -0.00001 -0.00006 0.00001 -0.00006 1.95410 A40 1.88030 -0.00001 0.00007 -0.00013 -0.00006 1.88024 A41 1.91180 0.00001 -0.00011 0.00014 0.00003 1.91183 A42 1.88291 -0.00001 0.00005 -0.00010 -0.00005 1.88286 A43 1.94459 -0.00001 -0.00000 -0.00005 -0.00005 1.94453 A44 1.95840 -0.00002 -0.00003 0.00007 0.00004 1.95845 A45 1.88161 0.00004 -0.00003 0.00023 0.00020 1.88181 A46 1.90707 0.00001 -0.00007 0.00008 0.00002 1.90709 A47 1.87948 -0.00002 0.00010 -0.00036 -0.00026 1.87922 A48 1.89008 -0.00001 0.00003 0.00001 0.00004 1.89012 A49 1.95427 0.00004 0.00009 0.00050 0.00060 1.95487 A50 1.96497 0.00008 -0.00009 0.00083 0.00074 1.96571 A51 1.87035 -0.00003 -0.00007 0.00031 0.00025 1.87060 D1 -3.09636 -0.00001 -0.00089 0.00009 -0.00079 -3.09716 D2 -0.90174 0.00002 -0.00098 0.00054 -0.00044 -0.90218 D3 1.06597 -0.00001 -0.00077 -0.00012 -0.00089 1.06508 D4 0.84368 -0.00003 -0.00027 -0.00066 -0.00093 0.84275 D5 3.03829 -0.00001 -0.00036 -0.00021 -0.00057 3.03772 D6 -1.27718 -0.00003 -0.00015 -0.00087 -0.00102 -1.27820 D7 -1.10030 -0.00000 -0.00068 -0.00007 -0.00074 -1.10105 D8 1.09432 0.00002 -0.00078 0.00039 -0.00039 1.09393 D9 3.06203 -0.00000 -0.00056 -0.00028 -0.00084 3.06119 D10 2.99889 0.00001 0.00079 0.00021 0.00101 2.99990 D11 -1.22130 0.00001 0.00091 0.00011 0.00102 -1.22028 D12 0.84835 0.00001 0.00094 0.00011 0.00105 0.84940 D13 -0.92216 0.00001 0.00018 0.00088 0.00106 -0.92110 D14 1.14083 0.00001 0.00030 0.00078 0.00107 1.14191 D15 -3.07270 0.00001 0.00033 0.00078 0.00110 -3.07160 D16 1.03314 -0.00001 0.00056 0.00041 0.00096 1.03411 D17 3.09614 -0.00001 0.00068 0.00030 0.00098 3.09712 D18 -1.11740 -0.00001 0.00071 0.00030 0.00101 -1.11639 D19 3.12062 0.00000 0.00051 0.00042 0.00093 3.12155 D20 -1.01779 0.00000 0.00040 0.00055 0.00094 -1.01685 D21 1.06193 0.00001 0.00041 0.00075 0.00115 1.06309 D22 0.78262 -0.00000 0.00110 -0.00026 0.00084 0.78346 D23 2.92740 -0.00001 0.00100 -0.00014 0.00086 2.92825 D24 -1.27607 0.00000 0.00100 0.00006 0.00106 -1.27500 D25 -1.21079 0.00000 0.00084 0.00000 0.00084 -1.20995 D26 0.93399 0.00000 0.00073 0.00012 0.00085 0.93484 D27 3.01371 0.00001 0.00073 0.00033 0.00106 3.01477 D28 3.03687 -0.00003 -0.00017 -0.00100 -0.00117 3.03570 D29 -1.13749 0.00001 -0.00024 0.00036 0.00012 -1.13737 D30 -1.16456 -0.00003 -0.00016 -0.00098 -0.00114 -1.16569 D31 0.94427 0.00001 -0.00024 0.00039 0.00015 0.94443 D32 0.92392 -0.00001 -0.00016 -0.00090 -0.00106 0.92285 D33 3.03274 0.00003 -0.00023 0.00046 0.00023 3.03297 D34 3.13832 -0.00000 0.00058 0.00018 0.00077 3.13909 D35 -1.00451 0.00001 0.00065 0.00016 0.00081 -1.00370 D36 1.04282 0.00000 0.00063 -0.00001 0.00062 1.04344 D37 0.96734 -0.00001 0.00070 -0.00016 0.00055 0.96789 D38 3.10770 -0.00000 0.00077 -0.00018 0.00059 3.10829 D39 -1.12815 -0.00000 0.00075 -0.00036 0.00040 -1.12776 D40 -1.06660 -0.00000 0.00042 0.00043 0.00084 -1.06576 D41 1.07376 0.00001 0.00048 0.00040 0.00088 1.07464 D42 3.12109 0.00000 0.00046 0.00023 0.00069 3.12178 D43 -0.97094 0.00000 -0.00042 0.00021 -0.00021 -0.97115 D44 3.11015 -0.00000 -0.00029 0.00041 0.00013 3.11028 D45 1.09455 0.00000 -0.00026 0.00023 -0.00002 1.09453 D46 -3.13233 0.00000 -0.00049 0.00021 -0.00028 -3.13261 D47 0.94876 -0.00000 -0.00035 0.00041 0.00006 0.94882 D48 -1.06684 -0.00000 -0.00032 0.00022 -0.00009 -1.06693 D49 1.15778 0.00001 -0.00049 0.00057 0.00009 1.15787 D50 -1.04431 0.00001 -0.00035 0.00077 0.00042 -1.04389 D51 -3.05991 0.00001 -0.00032 0.00059 0.00027 -3.05964 D52 -3.10082 -0.00000 -0.00023 0.00080 0.00057 -3.10025 D53 -1.02821 0.00000 -0.00025 0.00085 0.00060 -1.02761 D54 1.06934 -0.00000 -0.00020 0.00080 0.00061 1.06994 D55 -0.90994 0.00000 -0.00037 0.00061 0.00023 -0.90970 D56 1.16268 0.00001 -0.00039 0.00066 0.00027 1.16295 D57 -3.02297 0.00000 -0.00034 0.00061 0.00028 -3.02269 D58 1.11018 -0.00000 -0.00041 0.00076 0.00035 1.11053 D59 -3.10039 0.00000 -0.00043 0.00081 0.00038 -3.10001 D60 -1.00285 -0.00000 -0.00038 0.00077 0.00039 -1.00246 D61 -3.07479 -0.00001 0.00022 -0.00043 -0.00021 -3.07501 D62 -0.95579 -0.00001 0.00023 -0.00053 -0.00030 -0.95609 D63 1.12980 -0.00001 0.00022 -0.00047 -0.00026 1.12954 D64 0.98015 0.00001 0.00023 -0.00005 0.00018 0.98032 D65 3.09915 0.00001 0.00024 -0.00015 0.00009 3.09924 D66 -1.09845 0.00001 0.00023 -0.00009 0.00014 -1.09831 D67 -1.04583 0.00000 0.00024 -0.00021 0.00002 -1.04581 D68 1.07318 0.00000 0.00025 -0.00031 -0.00006 1.07311 D69 -3.12442 0.00000 0.00024 -0.00026 -0.00002 -3.12444 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.003517 0.001800 NO RMS Displacement 0.000630 0.001200 YES Predicted change in Energy=-3.597304D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070922 -0.121701 -0.020142 2 6 0 0.000562 -0.011343 1.499873 3 6 0 1.404255 -0.037474 2.119398 4 6 0 1.460857 0.078169 3.653095 5 6 0 0.758813 1.314709 4.211106 6 1 0 0.869912 1.361274 5.297940 7 1 0 1.221450 2.211418 3.780884 8 1 0 -0.307979 1.330278 3.975671 9 6 0 2.908647 -0.006042 4.134970 10 1 0 2.958795 0.007096 5.227179 11 1 0 3.398439 -0.913474 3.770176 12 1 0 3.462467 0.861258 3.755692 13 17 0 0.576146 -1.422983 4.369176 14 1 0 1.925327 -0.955947 1.833051 15 1 0 1.997273 0.799107 1.727952 16 1 0 -0.546278 0.887427 1.805474 17 1 0 -0.584586 -0.858898 1.875878 18 6 0 -1.486247 -0.026654 -0.558753 19 1 0 -1.498654 0.034985 -1.650541 20 1 0 -2.018676 -0.938771 -0.270240 21 1 0 -2.027691 0.825597 -0.138031 22 6 0 0.749205 -1.231747 -0.647802 23 1 0 0.626303 -1.253550 -1.734648 24 1 0 1.810614 -1.147403 -0.406916 25 1 0 0.381802 -2.184131 -0.252691 26 8 0 0.693907 1.208628 -0.526277 27 1 0 0.806404 1.219751 -1.501785 28 1 0 0.221070 2.033398 -0.279372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525691 0.000000 3 C 2.600168 1.534552 0.000000 4 C 3.984842 2.603236 1.539091 0.000000 5 C 4.544798 3.111935 2.572981 1.527505 0.000000 6 H 5.600570 4.131000 3.513566 2.168200 1.093490 7 H 4.643433 3.410901 2.802047 2.150441 1.096909 8 H 4.258047 2.832794 2.871975 2.191029 1.092573 9 C 5.114310 3.924375 2.515295 1.528199 2.524276 10 H 6.060541 4.758602 3.475181 2.174077 2.753576 11 H 5.199027 4.184935 2.732986 2.179745 3.482362 12 H 5.263836 4.223143 2.778742 2.151789 2.778986 13 Cl 4.623651 3.249143 2.768917 1.883864 2.748329 14 H 2.848737 2.169794 1.094123 2.144222 3.488808 15 H 2.860271 2.166957 1.097619 2.124539 2.822353 16 H 2.139433 1.095542 2.181414 2.845556 2.770000 17 H 2.098143 1.096417 2.165532 2.867129 3.461586 18 C 1.517327 2.539444 3.940510 5.141602 5.439771 19 H 2.172825 3.489255 4.758632 6.073642 6.410363 20 H 2.126946 2.840906 4.270734 5.341711 5.733679 21 H 2.177203 2.738066 4.197515 5.205885 5.188335 22 C 1.516168 2.581154 3.084279 4.551927 5.485756 23 H 2.169501 3.520903 4.115547 5.612284 6.478079 24 H 2.177576 2.864046 2.789146 4.255355 5.338015 25 H 2.124301 2.817415 3.358624 4.640853 5.684144 26 O 1.615832 2.464617 3.009479 4.396964 4.739014 27 H 2.182764 3.342891 3.879563 5.320179 5.713878 28 H 2.190185 2.719430 3.382681 4.563363 4.579309 6 7 8 9 10 6 H 0.000000 7 H 1.774199 0.000000 8 H 1.771096 1.775810 0.000000 9 C 2.716339 2.808761 3.486805 0.000000 10 H 2.490430 3.157399 3.740173 1.093439 0.000000 11 H 3.728538 3.808457 4.337531 1.093802 1.778649 12 H 3.057758 2.616433 3.805867 1.096712 1.774416 13 Cl 2.949744 3.737830 2.918384 2.739185 2.908318 14 H 4.299869 3.784402 3.847766 2.677325 3.676358 15 H 3.785735 2.609799 3.263214 2.696776 3.714350 16 H 3.798348 2.963117 2.227703 4.261613 4.976805 17 H 4.330732 4.039512 3.046003 4.246591 4.953454 18 C 6.463643 5.583282 4.877560 6.430129 7.296338 19 H 7.459929 6.452612 5.894893 7.273110 8.195893 20 H 6.681226 6.069079 5.109093 6.674906 7.476062 21 H 6.183270 5.275918 4.487166 6.581610 7.370241 22 C 6.487694 5.629534 5.390558 5.388919 6.397845 23 H 7.506927 6.540741 6.336939 6.420108 7.449616 24 H 6.302679 5.400598 5.462088 4.810105 5.864658 25 H 6.604366 6.024581 5.541291 5.511858 6.439824 26 O 5.828875 4.453709 4.613687 5.301671 6.298861 27 H 6.801495 5.390943 5.590760 6.139625 7.168143 28 H 5.655011 4.185466 4.345073 5.555969 6.474808 11 12 13 14 15 11 H 0.000000 12 H 1.775946 0.000000 13 Cl 2.929801 3.731617 0.000000 14 H 2.433991 3.059670 2.910386 0.000000 15 H 3.011126 2.502476 3.732740 1.759670 0.000000 16 H 4.760681 4.458034 3.629105 3.083443 2.546264 17 H 4.410876 4.782392 2.807494 2.512154 3.071947 18 C 6.586823 6.625148 5.521566 4.268859 4.248037 19 H 7.366496 7.383956 6.532034 4.984076 4.921342 20 H 6.758013 7.034995 5.337767 4.469821 4.810493 21 H 6.909510 6.730837 5.670185 4.762921 4.436544 22 C 5.161227 5.579715 5.023604 2.759341 3.365449 23 H 6.172801 6.531468 6.106382 3.808479 4.252359 24 H 4.474819 4.908222 4.940740 2.251059 2.895066 25 H 5.186340 5.901865 4.688152 2.870753 3.928409 26 O 5.502483 5.110855 5.559200 3.430482 2.635909 27 H 6.250029 5.901208 6.442457 4.136035 3.467898 28 H 5.931152 5.306816 5.803589 4.037698 2.950884 16 17 18 19 20 16 H 0.000000 17 H 1.748164 0.000000 18 C 2.703452 2.726363 0.000000 19 H 3.684795 3.751025 1.093597 0.000000 20 H 3.132338 2.582406 1.094841 1.767443 0.000000 21 H 2.444507 2.995982 1.093847 1.786794 1.769337 22 C 3.491093 2.878711 2.541146 2.768206 2.808835 23 H 4.300138 3.828564 2.711249 2.486532 3.039654 24 H 3.819704 3.321350 3.485459 3.727721 3.837404 25 H 3.812065 2.687183 2.870189 3.227163 2.704354 26 O 2.660506 3.417537 2.506003 2.729237 3.469148 27 H 3.588614 4.202885 2.774722 2.595975 3.762578 28 H 2.499731 3.695884 2.690130 2.971735 3.721603 21 22 23 24 25 21 H 0.000000 22 C 3.493376 0.000000 23 H 3.730378 1.093990 0.000000 24 H 4.324073 1.091664 1.782339 0.000000 25 H 3.857106 1.094593 1.766906 1.772030 0.000000 26 O 2.775706 2.444025 2.743548 2.610012 3.418051 27 H 3.169743 2.596613 2.490759 2.794744 3.650607 28 H 2.556498 3.328038 3.617467 3.558147 4.220674 26 27 28 26 O 0.000000 27 H 0.982037 0.000000 28 H 0.982233 1.580801 0.000000 Stoichiometry C8H18ClO(1+) Framework group C1[X(C8H18ClO)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.163137 -0.170312 0.008959 2 6 0 0.705765 -0.238715 -0.437270 3 6 0 -0.315231 0.474544 0.459211 4 6 0 -1.780662 0.399956 -0.005279 5 6 0 -2.011081 0.912931 -1.425503 6 1 0 -3.073737 0.872871 -1.680212 7 1 0 -1.684131 1.958348 -1.483958 8 1 0 -1.458878 0.336659 -2.171625 9 6 0 -2.688466 1.110140 0.998177 10 1 0 -3.739765 1.007121 0.715748 11 1 0 -2.554005 0.713103 2.008466 12 1 0 -2.439871 2.178225 1.011284 13 17 0 -2.290214 -1.413616 0.010663 14 1 0 -0.265591 0.076551 1.477170 15 1 0 -0.069203 1.542299 0.523519 16 1 0 0.644429 0.125965 -1.468512 17 1 0 0.471234 -1.308701 -0.484737 18 6 0 3.115559 -0.845522 -0.960197 19 1 0 4.159925 -0.660553 -0.693659 20 1 0 2.943522 -1.925337 -0.904706 21 1 0 2.940140 -0.530128 -1.992793 22 6 0 2.431958 -0.503968 1.463324 23 1 0 3.499926 -0.450864 1.694493 24 1 0 1.882991 0.148748 2.144739 25 1 0 2.105320 -1.534227 1.636549 26 8 0 2.498662 1.408949 -0.056399 27 1 0 3.390867 1.610671 0.300916 28 1 0 2.465308 1.764813 -0.971292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7713341 0.5391697 0.5090017 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 681.7939420498 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 2.74D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/556343/Gau-25472.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000142 0.000009 0.000007 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9741612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1799. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1220 1080. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1799. Iteration 1 A^-1*A deviation from orthogonality is 1.11D-15 for 1802 1763. Error on total polarization charges = 0.00902 SCF Done: E(RB3LYP) = -850.939430195 A.U. after 6 cycles NFock= 6 Conv=0.98D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000012246 -0.000012820 0.000019943 2 6 0.000079631 0.000009106 0.000013964 3 6 -0.000072570 -0.000002300 -0.000039240 4 6 0.000003472 -0.000019957 0.000031987 5 6 0.000002688 -0.000004544 -0.000014773 6 1 0.000001411 0.000008525 -0.000001149 7 1 0.000000883 0.000006100 -0.000001885 8 1 0.000000492 0.000005016 -0.000010017 9 6 -0.000007851 -0.000002488 -0.000000412 10 1 -0.000002488 0.000005997 -0.000002486 11 1 -0.000003354 0.000001541 -0.000000284 12 1 0.000002688 -0.000002459 0.000001328 13 17 0.000011406 0.000018850 -0.000000505 14 1 0.000006788 -0.000010430 -0.000000687 15 1 0.000011957 -0.000000002 -0.000001342 16 1 -0.000018372 0.000008258 0.000008367 17 1 -0.000015505 0.000002804 0.000004946 18 6 0.000003511 0.000007879 -0.000003222 19 1 0.000001432 -0.000004443 0.000007638 20 1 -0.000004547 0.000003649 0.000002476 21 1 -0.000000397 0.000002237 0.000002692 22 6 0.000023319 0.000003927 0.000004432 23 1 -0.000010515 -0.000002869 -0.000010025 24 1 -0.000007266 0.000000649 0.000006059 25 1 -0.000001340 -0.000012804 -0.000001068 26 8 -0.000037294 -0.000007028 -0.000001730 27 1 0.000018100 -0.000001389 0.000000768 28 1 0.000025967 -0.000001007 -0.000015773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079631 RMS 0.000016078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058362 RMS 0.000009435 Search for a local minimum. Step number 12 out of a maximum of 157 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= -3.48D-07 DEPred=-3.60D-07 R= 9.68D-01 Trust test= 9.68D-01 RLast= 6.08D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00227 0.00238 0.00246 0.00258 0.00320 Eigenvalues --- 0.00438 0.00512 0.00588 0.02415 0.03040 Eigenvalues --- 0.03202 0.03611 0.03741 0.04558 0.04773 Eigenvalues --- 0.05198 0.05307 0.05330 0.05393 0.05674 Eigenvalues --- 0.05688 0.05777 0.05808 0.06648 0.06946 Eigenvalues --- 0.07133 0.07795 0.08735 0.09049 0.11486 Eigenvalues --- 0.12537 0.12841 0.13613 0.15309 0.15805 Eigenvalues --- 0.15942 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16022 0.16050 0.16054 0.16076 0.16098 Eigenvalues --- 0.16196 0.16501 0.16954 0.17761 0.18815 Eigenvalues --- 0.19910 0.23688 0.25443 0.28026 0.28522 Eigenvalues --- 0.28647 0.28833 0.29164 0.29742 0.34389 Eigenvalues --- 0.34653 0.34807 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34827 0.34833 Eigenvalues --- 0.34845 0.34882 0.34953 0.34997 0.35428 Eigenvalues --- 0.38627 0.40075 0.48043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.48688491D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20451 -0.20438 -0.11758 0.08041 0.01311 RFO-DIIS coefs: 0.01769 0.00501 0.00767 -0.00643 Iteration 1 RMS(Cart)= 0.00063576 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88314 -0.00001 -0.00003 0.00000 -0.00003 2.88311 R2 2.86733 -0.00000 -0.00002 -0.00003 -0.00004 2.86729 R3 2.86514 0.00001 0.00004 -0.00001 0.00004 2.86518 R4 3.05348 0.00000 -0.00045 0.00024 -0.00021 3.05327 R5 2.89988 -0.00006 -0.00024 -0.00005 -0.00029 2.89960 R6 2.07027 0.00002 0.00002 0.00002 0.00005 2.07032 R7 2.07193 0.00001 0.00004 0.00001 0.00006 2.07198 R8 2.90846 0.00001 -0.00006 0.00010 0.00004 2.90850 R9 2.06759 0.00001 0.00002 0.00003 0.00004 2.06763 R10 2.07420 0.00001 0.00005 -0.00001 0.00004 2.07424 R11 2.88657 -0.00001 -0.00010 0.00007 -0.00004 2.88653 R12 2.88788 -0.00001 -0.00011 0.00005 -0.00006 2.88782 R13 3.55999 -0.00002 0.00041 -0.00048 -0.00007 3.55992 R14 2.06640 0.00000 -0.00001 0.00001 0.00000 2.06640 R15 2.07286 0.00000 0.00001 -0.00000 0.00001 2.07287 R16 2.06466 0.00000 -0.00002 0.00002 -0.00000 2.06466 R17 2.06630 -0.00000 -0.00002 0.00001 -0.00001 2.06629 R18 2.06699 -0.00000 -0.00002 0.00001 -0.00001 2.06698 R19 2.07248 -0.00000 0.00001 -0.00001 0.00000 2.07249 R20 2.06660 -0.00001 -0.00003 0.00000 -0.00003 2.06657 R21 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R22 2.06707 0.00000 -0.00001 0.00001 0.00000 2.06707 R23 2.06734 0.00001 0.00003 0.00002 0.00005 2.06739 R24 2.06295 -0.00000 -0.00002 0.00000 -0.00002 2.06293 R25 2.06848 0.00001 0.00002 0.00001 0.00003 2.06851 R26 1.85578 -0.00000 0.00007 -0.00007 0.00000 1.85578 R27 1.85615 -0.00001 0.00006 -0.00009 -0.00003 1.85613 A1 1.97450 -0.00001 -0.00004 -0.00001 -0.00004 1.97445 A2 2.02645 0.00001 -0.00000 0.00008 0.00007 2.02653 A3 1.80322 0.00001 0.00001 -0.00001 0.00000 1.80322 A4 1.98610 0.00001 0.00002 0.00005 0.00007 1.98617 A5 1.85329 0.00001 0.00012 -0.00007 0.00005 1.85334 A6 1.78961 -0.00002 -0.00009 -0.00008 -0.00017 1.78943 A7 2.03068 -0.00000 -0.00001 0.00007 0.00006 2.03074 A8 1.89006 -0.00000 -0.00006 -0.00003 -0.00009 1.88997 A9 1.83459 0.00000 0.00009 -0.00005 0.00004 1.83462 A10 1.93686 0.00000 0.00009 0.00001 0.00010 1.93696 A11 1.91406 0.00000 0.00004 0.00003 0.00007 1.91414 A12 1.84640 -0.00001 -0.00017 -0.00004 -0.00021 1.84619 A13 2.02046 -0.00002 -0.00002 -0.00005 -0.00007 2.02039 A14 1.92226 0.00001 0.00005 0.00005 0.00010 1.92236 A15 1.91479 0.00001 0.00009 0.00000 0.00009 1.91488 A16 1.88216 0.00001 0.00005 -0.00002 0.00003 1.88219 A17 1.85276 0.00000 -0.00006 -0.00001 -0.00006 1.85270 A18 1.86416 -0.00001 -0.00013 0.00003 -0.00010 1.86407 A19 1.99100 -0.00003 -0.00000 -0.00013 -0.00013 1.99087 A20 1.92295 0.00001 0.00013 -0.00006 0.00008 1.92302 A21 1.87721 0.00001 -0.00006 0.00006 -0.00000 1.87720 A22 1.94425 0.00001 0.00010 -0.00004 0.00006 1.94431 A23 1.86540 0.00000 -0.00009 0.00009 0.00001 1.86541 A24 1.85579 -0.00001 -0.00011 0.00010 -0.00000 1.85578 A25 1.92929 0.00001 0.00006 0.00000 0.00006 1.92935 A26 1.90143 0.00001 0.00002 0.00003 0.00005 1.90148 A27 1.96229 -0.00001 0.00000 -0.00002 -0.00002 1.96227 A28 1.88826 -0.00000 -0.00005 0.00000 -0.00004 1.88822 A29 1.88890 0.00000 0.00001 -0.00001 0.00000 1.88891 A30 1.89193 -0.00000 -0.00005 0.00000 -0.00005 1.89188 A31 1.93666 -0.00000 0.00000 -0.00002 -0.00002 1.93664 A32 1.94419 -0.00000 -0.00001 0.00001 -0.00001 1.94418 A33 1.90264 0.00000 0.00003 0.00001 0.00005 1.90268 A34 1.89924 0.00000 0.00004 -0.00001 0.00003 1.89927 A35 1.88892 -0.00000 -0.00004 0.00000 -0.00004 1.88888 A36 1.89084 -0.00000 -0.00002 0.00001 -0.00002 1.89083 A37 1.94819 -0.00000 -0.00005 0.00003 -0.00002 1.94817 A38 1.88377 0.00000 0.00009 -0.00003 0.00006 1.88383 A39 1.95410 -0.00000 -0.00001 -0.00003 -0.00004 1.95406 A40 1.88024 -0.00000 -0.00002 0.00003 0.00000 1.88024 A41 1.91183 0.00000 0.00004 0.00001 0.00005 1.91188 A42 1.88286 -0.00000 -0.00004 -0.00001 -0.00005 1.88281 A43 1.94453 -0.00001 -0.00009 -0.00001 -0.00010 1.94444 A44 1.95845 -0.00001 -0.00004 -0.00005 -0.00008 1.95836 A45 1.88181 0.00002 0.00017 0.00001 0.00018 1.88200 A46 1.90709 0.00001 0.00003 0.00003 0.00006 1.90715 A47 1.87922 -0.00000 -0.00008 0.00000 -0.00008 1.87915 A48 1.89012 -0.00000 0.00001 0.00001 0.00002 1.89014 A49 1.95487 0.00001 0.00029 0.00005 0.00034 1.95521 A50 1.96571 0.00003 0.00045 0.00006 0.00051 1.96622 A51 1.87060 -0.00001 0.00019 -0.00005 0.00013 1.87074 D1 -3.09716 0.00000 -0.00042 0.00012 -0.00030 -3.09745 D2 -0.90218 0.00001 -0.00035 0.00016 -0.00019 -0.90237 D3 1.06508 -0.00000 -0.00053 0.00007 -0.00045 1.06462 D4 0.84275 -0.00001 -0.00040 -0.00004 -0.00044 0.84231 D5 3.03772 -0.00000 -0.00033 -0.00000 -0.00033 3.03739 D6 -1.27820 -0.00001 -0.00050 -0.00009 -0.00059 -1.27880 D7 -1.10105 0.00001 -0.00029 0.00003 -0.00026 -1.10131 D8 1.09393 0.00001 -0.00022 0.00007 -0.00016 1.09377 D9 3.06119 0.00000 -0.00040 -0.00002 -0.00042 3.06077 D10 2.99990 -0.00000 0.00029 -0.00001 0.00028 3.00017 D11 -1.22028 -0.00000 0.00029 0.00002 0.00031 -1.21998 D12 0.84940 -0.00000 0.00029 -0.00003 0.00026 0.84966 D13 -0.92110 0.00001 0.00026 0.00016 0.00042 -0.92069 D14 1.14191 0.00001 0.00025 0.00019 0.00044 1.14235 D15 -3.07160 0.00001 0.00026 0.00014 0.00040 -3.07120 D16 1.03411 -0.00001 0.00022 0.00005 0.00027 1.03438 D17 3.09712 -0.00000 0.00022 0.00008 0.00030 3.09742 D18 -1.11639 -0.00001 0.00022 0.00003 0.00025 -1.11613 D19 3.12155 0.00000 0.00019 -0.00006 0.00013 3.12167 D20 -1.01685 -0.00000 0.00013 -0.00006 0.00007 -1.01677 D21 1.06309 0.00000 0.00023 -0.00007 0.00016 1.06325 D22 0.78346 0.00000 0.00023 -0.00020 0.00004 0.78350 D23 2.92825 -0.00000 0.00018 -0.00019 -0.00002 2.92823 D24 -1.27500 0.00000 0.00028 -0.00020 0.00007 -1.27493 D25 -1.20995 0.00000 0.00014 -0.00009 0.00005 -1.20990 D26 0.93484 -0.00000 0.00009 -0.00009 -0.00000 0.93484 D27 3.01477 0.00000 0.00019 -0.00010 0.00009 3.01486 D28 3.03570 -0.00001 -0.00110 -0.00025 -0.00135 3.03435 D29 -1.13737 0.00001 -0.00032 -0.00024 -0.00055 -1.13792 D30 -1.16569 -0.00002 -0.00109 -0.00029 -0.00138 -1.16707 D31 0.94443 -0.00000 -0.00030 -0.00028 -0.00058 0.94384 D32 0.92285 -0.00001 -0.00106 -0.00030 -0.00136 0.92150 D33 3.03297 0.00000 -0.00028 -0.00029 -0.00057 3.03241 D34 3.13909 -0.00001 -0.00080 -0.00005 -0.00085 3.13824 D35 -1.00370 -0.00000 -0.00070 -0.00008 -0.00078 -1.00448 D36 1.04344 0.00000 -0.00078 -0.00001 -0.00079 1.04266 D37 0.96789 -0.00001 -0.00078 -0.00007 -0.00086 0.96703 D38 3.10829 -0.00000 -0.00068 -0.00010 -0.00079 3.10750 D39 -1.12776 0.00000 -0.00076 -0.00003 -0.00079 -1.12855 D40 -1.06576 -0.00000 -0.00066 -0.00005 -0.00070 -1.06646 D41 1.07464 -0.00000 -0.00056 -0.00008 -0.00064 1.07400 D42 3.12178 0.00000 -0.00064 -0.00000 -0.00064 3.12114 D43 -0.97115 0.00001 0.00057 -0.00013 0.00044 -0.97071 D44 3.11028 0.00001 0.00033 0.00007 0.00040 3.11068 D45 1.09453 0.00001 0.00042 -0.00006 0.00037 1.09489 D46 -3.13261 0.00000 0.00048 -0.00014 0.00034 -3.13227 D47 0.94882 -0.00000 0.00024 0.00006 0.00030 0.94912 D48 -1.06693 -0.00000 0.00033 -0.00007 0.00026 -1.06667 D49 1.15787 0.00001 0.00063 -0.00017 0.00046 1.15833 D50 -1.04389 0.00000 0.00039 0.00004 0.00042 -1.04346 D51 -3.05964 0.00000 0.00048 -0.00009 0.00039 -3.05925 D52 -3.10025 -0.00000 0.00001 -0.00014 -0.00013 -3.10038 D53 -1.02761 -0.00000 0.00000 -0.00011 -0.00011 -1.02772 D54 1.06994 -0.00001 -0.00005 -0.00011 -0.00016 1.06979 D55 -0.90970 0.00000 0.00027 -0.00035 -0.00008 -0.90978 D56 1.16295 0.00000 0.00026 -0.00033 -0.00007 1.16288 D57 -3.02269 -0.00000 0.00021 -0.00032 -0.00011 -3.02280 D58 1.11053 -0.00000 0.00014 -0.00019 -0.00005 1.11048 D59 -3.10001 0.00000 0.00013 -0.00017 -0.00004 -3.10005 D60 -1.00246 -0.00000 0.00008 -0.00016 -0.00008 -1.00254 D61 -3.07501 -0.00001 0.00003 0.00015 0.00018 -3.07482 D62 -0.95609 -0.00001 0.00008 0.00013 0.00021 -0.95588 D63 1.12954 -0.00001 0.00006 0.00015 0.00021 1.12975 D64 0.98032 0.00001 -0.00014 0.00040 0.00026 0.98058 D65 3.09924 0.00001 -0.00010 0.00038 0.00028 3.09952 D66 -1.09831 0.00001 -0.00011 0.00040 0.00029 -1.09803 D67 -1.04581 0.00000 -0.00003 0.00024 0.00022 -1.04559 D68 1.07311 0.00000 0.00002 0.00023 0.00024 1.07336 D69 -3.12444 0.00000 0.00000 0.00025 0.00025 -3.12419 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002383 0.001800 NO RMS Displacement 0.000636 0.001200 YES Predicted change in Energy=-7.139379D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070974 -0.121692 -0.019980 2 6 0 0.000660 -0.011796 1.500045 3 6 0 1.404229 -0.038289 2.119459 4 6 0 1.460847 0.078072 3.653119 5 6 0 0.758804 1.314935 4.210360 6 1 0 0.869695 1.362117 5.297190 7 1 0 1.221530 2.211422 3.779758 8 1 0 -0.307939 1.330445 3.974706 9 6 0 2.908571 -0.005997 4.135126 10 1 0 2.958611 0.007472 5.227331 11 1 0 3.398387 -0.913527 3.770621 12 1 0 3.462458 0.861187 3.755679 13 17 0 0.576005 -1.422625 4.369893 14 1 0 1.924975 -0.957102 1.833525 15 1 0 1.997692 0.797846 1.727679 16 1 0 -0.546160 0.886938 1.805879 17 1 0 -0.584714 -0.859302 1.875897 18 6 0 -1.486376 -0.026700 -0.558333 19 1 0 -1.498953 0.035000 -1.650100 20 1 0 -2.018767 -0.938831 -0.269785 21 1 0 -2.027764 0.825498 -0.137430 22 6 0 0.749384 -1.231275 -0.648200 23 1 0 0.626339 -1.252545 -1.735067 24 1 0 1.810773 -1.146675 -0.407352 25 1 0 0.382346 -2.184035 -0.253618 26 8 0 0.693580 1.208800 -0.525752 27 1 0 0.807202 1.219960 -1.501130 28 1 0 0.220775 2.033677 -0.279200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525675 0.000000 3 C 2.600073 1.534400 0.000000 4 C 3.984726 2.603066 1.539110 0.000000 5 C 4.544030 3.111399 2.572869 1.527486 0.000000 6 H 5.599897 4.130517 3.513522 2.168226 1.093491 7 H 4.642413 3.410325 2.801994 2.150463 1.096915 8 H 4.257037 2.832100 2.871740 2.190995 1.092572 9 C 5.114291 3.924236 2.515353 1.528169 2.524286 10 H 6.060474 4.758414 3.475207 2.174033 2.753696 11 H 5.199243 4.184876 2.732955 2.179710 3.482357 12 H 5.263724 4.223036 2.778953 2.151797 2.778915 13 Cl 4.624066 3.249229 2.768897 1.883826 2.748290 14 H 2.849071 2.169747 1.094144 2.144277 3.488761 15 H 2.859937 2.166904 1.097639 2.124523 2.822398 16 H 2.139369 1.095568 2.181375 2.845108 2.769050 17 H 2.098177 1.096446 2.165474 2.867318 3.461512 18 C 1.517304 2.539374 3.940344 5.141346 5.438865 19 H 2.172779 3.489189 4.758510 6.073418 6.409422 20 H 2.126973 2.840735 4.270405 5.341440 5.732893 21 H 2.177152 2.738044 4.197410 5.205508 5.187271 22 C 1.516187 2.581216 3.084149 4.552134 5.485333 23 H 2.169470 3.520921 4.115447 5.612442 6.477469 24 H 2.177526 2.864022 2.789009 4.255571 5.337549 25 H 2.124463 2.817737 3.358566 4.641432 5.684331 26 O 1.615722 2.464517 3.009551 4.396613 4.737750 27 H 2.182895 3.342871 3.879214 5.319535 5.712485 28 H 2.190417 2.719949 3.383367 4.563475 4.578451 6 7 8 9 10 6 H 0.000000 7 H 1.774178 0.000000 8 H 1.771098 1.775782 0.000000 9 C 2.716458 2.808797 3.486796 0.000000 10 H 2.490685 3.157580 3.740277 1.093434 0.000000 11 H 3.728707 3.808424 4.337500 1.093798 1.778664 12 H 3.057713 2.616385 3.805794 1.096712 1.774387 13 Cl 2.949732 3.737815 2.918376 2.739126 2.908124 14 H 4.299927 3.784468 3.847523 2.677578 3.676510 15 H 3.785788 2.609914 3.263238 2.696603 3.714246 16 H 3.797327 2.962293 2.226489 4.261207 4.976264 17 H 4.330734 4.039375 3.045750 4.246797 4.953641 18 C 6.462742 5.582202 4.876372 6.429973 7.296094 19 H 7.458992 6.451449 5.893652 7.273017 8.195711 20 H 6.680478 6.068147 5.108057 6.674734 7.475832 21 H 6.182097 5.274756 4.485803 6.581300 7.369787 22 C 6.487513 5.628667 5.389954 5.389211 6.398206 23 H 7.506552 6.539619 6.336105 6.420407 7.449975 24 H 6.302497 5.399622 5.461455 4.810448 5.865087 25 H 6.604860 6.024317 5.541370 5.512416 6.440547 26 O 5.827622 4.452123 4.612153 5.301480 6.298533 27 H 6.800094 5.389104 5.589322 6.138901 7.167348 28 H 5.654044 4.184285 4.343937 5.556149 6.474808 11 12 13 14 15 11 H 0.000000 12 H 1.775932 0.000000 13 Cl 2.929872 3.731576 0.000000 14 H 2.434170 3.060180 2.910257 0.000000 15 H 3.010707 2.502466 3.732691 1.759640 0.000000 16 H 4.760392 4.457734 3.628705 3.083465 2.546612 17 H 4.411124 4.782600 2.807956 2.511952 3.071958 18 C 6.586898 6.624953 5.521724 4.268952 4.247877 19 H 7.366672 7.383808 6.532261 4.984295 4.921163 20 H 6.758038 7.034788 5.337931 4.469603 4.810181 21 H 6.909427 6.730535 5.670064 4.763032 4.436630 22 C 5.161798 5.579724 5.024732 2.759737 3.364581 23 H 6.173475 6.531441 6.107536 3.809015 4.251508 24 H 4.475527 4.908197 4.941950 2.251779 2.893866 25 H 5.187022 5.902112 4.689787 2.870755 3.927657 26 O 5.502642 5.110594 5.559277 3.431276 2.635819 27 H 6.249589 5.900266 6.442485 4.136296 3.467081 28 H 5.931634 5.306929 5.803988 4.038894 2.951656 16 17 18 19 20 16 H 0.000000 17 H 1.748069 0.000000 18 C 2.703377 2.726114 0.000000 19 H 3.684753 3.750769 1.093581 0.000000 20 H 3.132154 2.582012 1.094843 1.767434 0.000000 21 H 2.444458 2.995735 1.093847 1.786812 1.769309 22 C 3.491099 2.879106 2.541201 2.768082 2.809160 23 H 4.300052 3.828884 2.711266 2.486335 3.040074 24 H 3.819569 3.321772 3.485446 3.727608 3.837642 25 H 3.812418 2.687928 2.870378 3.227006 2.704836 26 O 2.660274 3.417455 2.505939 2.729316 3.469101 27 H 3.588705 4.202984 2.775523 2.597051 3.763334 28 H 2.500151 3.696293 2.690248 2.971790 3.721752 21 22 23 24 25 21 H 0.000000 22 C 3.493387 0.000000 23 H 3.730278 1.094017 0.000000 24 H 4.323966 1.091655 1.782391 0.000000 25 H 3.857385 1.094606 1.766889 1.772047 0.000000 26 O 2.775505 2.443783 2.743207 2.609674 3.417930 27 H 3.170537 2.596033 2.490125 2.793648 3.650201 28 H 2.556505 3.327988 3.617083 3.557971 4.220883 26 27 28 26 O 0.000000 27 H 0.982037 0.000000 28 H 0.982220 1.580868 0.000000 Stoichiometry C8H18ClO(1+) Framework group C1[X(C8H18ClO)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.163125 -0.170413 0.009058 2 6 0 0.705660 -0.239302 -0.436739 3 6 0 -0.315184 0.474158 0.459495 4 6 0 -1.780543 0.399951 -0.005344 5 6 0 -2.010199 0.912485 -1.425829 6 1 0 -3.072749 0.872693 -1.681028 7 1 0 -1.682892 1.957780 -1.484575 8 1 0 -1.457833 0.335776 -2.171492 9 6 0 -2.688408 1.110799 0.997541 10 1 0 -3.739654 1.007860 0.714902 11 1 0 -2.554243 0.714230 2.008049 12 1 0 -2.439642 2.178849 1.010206 13 17 0 -2.290747 -1.413395 0.011069 14 1 0 -0.265866 0.076228 1.477519 15 1 0 -0.068965 1.541885 0.523887 16 1 0 0.644101 0.124745 -1.468218 17 1 0 0.471308 -1.309378 -0.483750 18 6 0 3.115291 -0.846333 -0.959819 19 1 0 4.159701 -0.661304 -0.693564 20 1 0 2.943168 -1.926103 -0.903683 21 1 0 2.939683 -0.531555 -1.992572 22 6 0 2.432436 -0.502670 1.463672 23 1 0 3.500507 -0.449126 1.694385 24 1 0 1.883558 0.150654 2.144562 25 1 0 2.106126 -1.532838 1.638135 26 8 0 2.498459 1.408721 -0.057610 27 1 0 3.390208 1.611282 0.300371 28 1 0 2.465445 1.764217 -0.972645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7714558 0.5391647 0.5090091 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 681.8032985865 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 2.74D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/556343/Gau-25472.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000267 0.000004 0.000034 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9730803. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 1787. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1788 1770. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 1787. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1788 1770. Error on total polarization charges = 0.00902 SCF Done: E(RB3LYP) = -850.939430127 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000009518 -0.000023264 0.000010080 2 6 -0.000008669 0.000004988 0.000001023 3 6 0.000008848 0.000003074 -0.000008457 4 6 -0.000005815 -0.000015408 0.000011802 5 6 0.000001653 0.000012905 -0.000000443 6 1 0.000002192 0.000004625 -0.000000903 7 1 0.000003662 0.000000143 -0.000003596 8 1 0.000001176 0.000004495 -0.000000978 9 6 0.000002859 0.000003453 0.000000534 10 1 -0.000000626 0.000002782 0.000000842 11 1 -0.000001849 -0.000002688 0.000002550 12 1 -0.000000013 -0.000001846 -0.000002177 13 17 0.000003720 0.000010819 0.000001220 14 1 -0.000004701 -0.000005838 0.000001457 15 1 -0.000002331 -0.000001382 -0.000000378 16 1 0.000000730 0.000005142 0.000000816 17 1 0.000002063 0.000005090 -0.000005295 18 6 -0.000007711 0.000003834 -0.000004784 19 1 -0.000001162 -0.000000760 0.000000569 20 1 0.000000352 0.000003045 0.000002278 21 1 -0.000004306 0.000004791 -0.000000837 22 6 0.000000970 -0.000007992 -0.000006889 23 1 -0.000001526 0.000001051 0.000001303 24 1 0.000001510 -0.000004781 0.000004641 25 1 -0.000002501 0.000001173 0.000006623 26 8 0.000010814 0.000015061 -0.000009394 27 1 0.000001271 -0.000009140 0.000006638 28 1 0.000008909 -0.000013373 -0.000008246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023264 RMS 0.000006218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014375 RMS 0.000003765 Search for a local minimum. Step number 13 out of a maximum of 157 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 13 DE= 6.81D-08 DEPred=-7.14D-08 R=-9.53D-01 Trust test=-9.53D-01 RLast= 4.10D-03 DXMaxT set to 4.24D-01 ITU= -1 0 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00224 0.00237 0.00251 0.00258 0.00309 Eigenvalues --- 0.00448 0.00480 0.00584 0.02403 0.02892 Eigenvalues --- 0.03185 0.03609 0.03733 0.04701 0.04772 Eigenvalues --- 0.05204 0.05301 0.05329 0.05391 0.05673 Eigenvalues --- 0.05688 0.05783 0.05822 0.06645 0.06962 Eigenvalues --- 0.07134 0.07834 0.08803 0.09043 0.11545 Eigenvalues --- 0.12540 0.12891 0.13786 0.15196 0.15810 Eigenvalues --- 0.15944 0.15989 0.16000 0.16001 0.16003 Eigenvalues --- 0.16014 0.16026 0.16053 0.16090 0.16129 Eigenvalues --- 0.16195 0.16537 0.16856 0.17849 0.18812 Eigenvalues --- 0.19804 0.24324 0.25413 0.27771 0.28522 Eigenvalues --- 0.28613 0.28913 0.29241 0.29902 0.34428 Eigenvalues --- 0.34725 0.34787 0.34808 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34816 0.34817 0.34839 Eigenvalues --- 0.34856 0.34890 0.34996 0.35014 0.35407 Eigenvalues --- 0.39473 0.40047 0.50053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.82982879D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.76106 0.43776 -0.16282 -0.07128 0.02591 RFO-DIIS coefs: 0.02635 -0.00515 -0.00775 -0.00318 -0.00091 Iteration 1 RMS(Cart)= 0.00036354 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88311 0.00000 -0.00002 0.00000 -0.00001 2.88309 R2 2.86729 0.00001 0.00001 0.00000 0.00001 2.86730 R3 2.86518 0.00000 -0.00000 -0.00001 -0.00001 2.86517 R4 3.05327 0.00001 0.00004 0.00011 0.00016 3.05343 R5 2.89960 0.00001 -0.00001 0.00003 0.00002 2.89961 R6 2.07032 0.00000 0.00000 -0.00000 0.00000 2.07032 R7 2.07198 -0.00001 -0.00000 -0.00001 -0.00001 2.07198 R8 2.90850 0.00001 0.00002 0.00002 0.00004 2.90853 R9 2.06763 0.00000 0.00000 0.00000 0.00000 2.06764 R10 2.07424 -0.00000 0.00000 -0.00001 -0.00001 2.07423 R11 2.88653 0.00001 0.00001 0.00001 0.00002 2.88655 R12 2.88782 0.00000 0.00001 0.00001 0.00001 2.88784 R13 3.55992 -0.00001 -0.00014 0.00003 -0.00011 3.55980 R14 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R15 2.07287 -0.00000 -0.00001 0.00000 -0.00000 2.07286 R16 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R17 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R18 2.06698 0.00000 -0.00000 0.00000 0.00000 2.06698 R19 2.07249 -0.00000 -0.00000 0.00000 -0.00000 2.07248 R20 2.06657 -0.00000 -0.00000 0.00000 -0.00000 2.06657 R21 2.06895 -0.00000 -0.00000 0.00000 -0.00000 2.06895 R22 2.06707 0.00001 0.00000 0.00000 0.00001 2.06708 R23 2.06739 0.00000 -0.00000 0.00000 -0.00000 2.06739 R24 2.06293 0.00000 -0.00000 0.00001 0.00001 2.06294 R25 2.06851 -0.00000 0.00001 -0.00001 -0.00000 2.06850 R26 1.85578 -0.00001 0.00002 -0.00004 -0.00001 1.85577 R27 1.85613 -0.00001 0.00002 -0.00003 -0.00002 1.85611 A1 1.97445 -0.00000 0.00002 0.00001 0.00003 1.97448 A2 2.02653 0.00000 0.00001 0.00001 0.00002 2.02654 A3 1.80322 0.00000 -0.00001 -0.00003 -0.00004 1.80319 A4 1.98617 0.00000 0.00004 -0.00000 0.00004 1.98621 A5 1.85334 0.00000 -0.00003 0.00001 -0.00002 1.85332 A6 1.78943 -0.00001 -0.00005 -0.00001 -0.00006 1.78937 A7 2.03074 -0.00001 -0.00001 -0.00002 -0.00003 2.03071 A8 1.88997 0.00001 0.00003 -0.00002 0.00001 1.88998 A9 1.83462 -0.00000 -0.00001 -0.00002 -0.00003 1.83460 A10 1.93696 0.00000 -0.00001 0.00001 0.00000 1.93696 A11 1.91414 0.00001 0.00000 0.00002 0.00002 1.91416 A12 1.84619 -0.00000 -0.00000 0.00003 0.00003 1.84621 A13 2.02039 0.00001 -0.00001 0.00003 0.00002 2.02041 A14 1.92236 -0.00000 0.00001 -0.00001 -0.00000 1.92235 A15 1.91488 -0.00001 -0.00001 -0.00003 -0.00004 1.91484 A16 1.88219 -0.00000 0.00002 -0.00002 -0.00000 1.88219 A17 1.85270 -0.00000 0.00001 -0.00001 -0.00000 1.85270 A18 1.86407 0.00000 -0.00001 0.00003 0.00002 1.86409 A19 1.99087 0.00000 -0.00002 0.00001 -0.00001 1.99086 A20 1.92302 -0.00000 -0.00002 -0.00001 -0.00003 1.92299 A21 1.87720 0.00000 0.00004 -0.00001 0.00003 1.87723 A22 1.94431 -0.00000 -0.00002 -0.00001 -0.00003 1.94428 A23 1.86541 -0.00000 0.00002 0.00000 0.00003 1.86543 A24 1.85578 -0.00000 0.00001 0.00002 0.00003 1.85581 A25 1.92935 -0.00000 0.00000 -0.00001 -0.00001 1.92934 A26 1.90148 -0.00000 0.00000 -0.00001 -0.00000 1.90148 A27 1.96227 0.00000 -0.00001 0.00000 -0.00001 1.96226 A28 1.88822 0.00000 0.00000 0.00001 0.00001 1.88823 A29 1.88891 0.00000 -0.00000 0.00000 -0.00000 1.88890 A30 1.89188 0.00000 0.00000 0.00001 0.00001 1.89190 A31 1.93664 -0.00000 -0.00000 -0.00000 -0.00000 1.93663 A32 1.94418 0.00000 -0.00001 0.00001 0.00000 1.94419 A33 1.90268 -0.00000 0.00001 -0.00002 -0.00001 1.90268 A34 1.89927 0.00000 -0.00001 0.00001 -0.00000 1.89927 A35 1.88888 0.00000 0.00001 -0.00000 0.00000 1.88888 A36 1.89083 0.00000 0.00001 0.00000 0.00001 1.89083 A37 1.94817 0.00000 0.00000 0.00000 0.00001 1.94818 A38 1.88383 -0.00000 -0.00000 -0.00003 -0.00003 1.88380 A39 1.95406 0.00001 0.00002 -0.00000 0.00001 1.95407 A40 1.88024 0.00000 -0.00001 0.00001 0.00000 1.88024 A41 1.91188 -0.00000 -0.00001 0.00002 0.00000 1.91188 A42 1.88281 -0.00000 0.00000 -0.00000 0.00000 1.88282 A43 1.94444 -0.00001 0.00001 -0.00002 -0.00001 1.94443 A44 1.95836 -0.00000 0.00002 -0.00003 -0.00001 1.95835 A45 1.88200 -0.00000 -0.00001 -0.00000 -0.00002 1.88198 A46 1.90715 0.00000 -0.00002 0.00003 0.00001 1.90716 A47 1.87915 0.00001 -0.00000 0.00003 0.00003 1.87918 A48 1.89014 0.00000 0.00001 -0.00002 -0.00001 1.89013 A49 1.95521 -0.00001 -0.00003 -0.00002 -0.00005 1.95516 A50 1.96622 0.00000 -0.00002 -0.00002 -0.00004 1.96618 A51 1.87074 0.00000 0.00000 -0.00001 -0.00001 1.87073 D1 -3.09745 0.00000 0.00025 0.00002 0.00026 -3.09719 D2 -0.90237 0.00000 0.00025 0.00000 0.00025 -0.90212 D3 1.06462 0.00000 0.00026 0.00002 0.00028 1.06490 D4 0.84231 -0.00000 0.00016 -0.00001 0.00015 0.84246 D5 3.03739 -0.00000 0.00017 -0.00002 0.00014 3.03753 D6 -1.27880 -0.00000 0.00017 -0.00000 0.00016 -1.27863 D7 -1.10131 0.00001 0.00021 0.00002 0.00024 -1.10107 D8 1.09377 0.00000 0.00022 0.00001 0.00023 1.09400 D9 3.06077 0.00001 0.00022 0.00003 0.00025 3.06102 D10 3.00017 0.00000 -0.00001 0.00001 -0.00000 3.00017 D11 -1.21998 -0.00000 -0.00002 0.00001 -0.00001 -1.21999 D12 0.84966 -0.00000 -0.00001 -0.00001 -0.00002 0.84963 D13 -0.92069 0.00000 0.00006 0.00004 0.00010 -0.92059 D14 1.14235 0.00000 0.00005 0.00004 0.00008 1.14244 D15 -3.07120 0.00000 0.00006 0.00002 0.00008 -3.07112 D16 1.03438 -0.00000 0.00001 0.00003 0.00004 1.03441 D17 3.09742 -0.00000 -0.00000 0.00003 0.00002 3.09744 D18 -1.11613 -0.00000 0.00001 0.00001 0.00002 -1.11612 D19 3.12167 0.00000 0.00005 0.00005 0.00010 3.12177 D20 -1.01677 0.00000 0.00004 0.00006 0.00010 -1.01667 D21 1.06325 0.00000 0.00005 0.00002 0.00008 1.06332 D22 0.78350 0.00000 -0.00003 0.00002 -0.00001 0.78348 D23 2.92823 0.00000 -0.00004 0.00003 -0.00001 2.92823 D24 -1.27493 -0.00000 -0.00003 -0.00001 -0.00003 -1.27496 D25 -1.20990 0.00000 0.00001 0.00001 0.00003 -1.20987 D26 0.93484 -0.00000 0.00001 0.00002 0.00003 0.93487 D27 3.01486 -0.00000 0.00002 -0.00002 0.00000 3.01487 D28 3.03435 -0.00000 -0.00001 0.00001 -0.00001 3.03435 D29 -1.13792 -0.00000 -0.00005 -0.00004 -0.00008 -1.13801 D30 -1.16707 -0.00000 -0.00001 0.00001 0.00000 -1.16706 D31 0.94384 -0.00000 -0.00005 -0.00003 -0.00007 0.94377 D32 0.92150 0.00000 0.00000 0.00001 0.00001 0.92151 D33 3.03241 -0.00000 -0.00003 -0.00003 -0.00007 3.03234 D34 3.13824 0.00000 0.00015 -0.00002 0.00014 3.13837 D35 -1.00448 0.00000 0.00017 -0.00003 0.00014 -1.00433 D36 1.04266 0.00000 0.00016 -0.00001 0.00015 1.04281 D37 0.96703 0.00000 0.00012 0.00002 0.00014 0.96717 D38 3.10750 0.00000 0.00014 0.00001 0.00015 3.10765 D39 -1.12855 0.00000 0.00013 0.00003 0.00016 -1.12840 D40 -1.06646 -0.00000 0.00013 -0.00004 0.00009 -1.06637 D41 1.07400 -0.00000 0.00015 -0.00005 0.00010 1.07411 D42 3.12114 -0.00000 0.00014 -0.00003 0.00011 3.12125 D43 -0.97071 0.00000 0.00027 -0.00001 0.00026 -0.97046 D44 3.11068 0.00000 0.00033 -0.00000 0.00033 3.11101 D45 1.09489 0.00000 0.00031 -0.00001 0.00030 1.09519 D46 -3.13227 -0.00000 0.00025 -0.00001 0.00025 -3.13203 D47 0.94912 0.00000 0.00032 0.00000 0.00033 0.94945 D48 -1.06667 0.00000 0.00030 -0.00001 0.00029 -1.06637 D49 1.15833 -0.00000 0.00025 -0.00003 0.00022 1.15855 D50 -1.04346 0.00000 0.00032 -0.00002 0.00030 -1.04316 D51 -3.05925 0.00000 0.00029 -0.00003 0.00026 -3.05898 D52 -3.10038 0.00000 0.00018 -0.00001 0.00016 -3.10022 D53 -1.02772 0.00000 0.00018 -0.00002 0.00017 -1.02755 D54 1.06979 0.00000 0.00019 -0.00001 0.00018 1.06996 D55 -0.90978 -0.00000 0.00011 -0.00002 0.00009 -0.90970 D56 1.16288 -0.00000 0.00012 -0.00002 0.00009 1.16297 D57 -3.02280 0.00000 0.00012 -0.00002 0.00010 -3.02270 D58 1.11048 -0.00000 0.00012 -0.00000 0.00012 1.11059 D59 -3.10005 -0.00000 0.00013 -0.00001 0.00012 -3.09992 D60 -1.00254 -0.00000 0.00013 0.00000 0.00013 -1.00241 D61 -3.07482 -0.00000 -0.00015 -0.00002 -0.00018 -3.07500 D62 -0.95588 -0.00000 -0.00017 -0.00001 -0.00018 -0.95606 D63 1.12975 -0.00000 -0.00016 -0.00001 -0.00018 1.12958 D64 0.98058 -0.00000 -0.00009 -0.00002 -0.00011 0.98047 D65 3.09952 -0.00000 -0.00010 -0.00001 -0.00011 3.09941 D66 -1.09803 -0.00000 -0.00010 -0.00001 -0.00011 -1.09814 D67 -1.04559 0.00000 -0.00011 -0.00003 -0.00014 -1.04573 D68 1.07336 0.00000 -0.00012 -0.00002 -0.00014 1.07321 D69 -3.12419 0.00000 -0.00012 -0.00002 -0.00014 -3.12433 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001313 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-7.908354D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5257 -DE/DX = 0.0 ! ! R2 R(1,18) 1.5173 -DE/DX = 0.0 ! ! R3 R(1,22) 1.5162 -DE/DX = 0.0 ! ! R4 R(1,26) 1.6157 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5344 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0956 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0964 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5391 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0976 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5275 -DE/DX = 0.0 ! ! R12 R(4,9) 1.5282 -DE/DX = 0.0 ! ! R13 R(4,13) 1.8838 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0935 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0969 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0926 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0934 -DE/DX = 0.0 ! ! R18 R(9,11) 1.0938 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0967 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0936 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0948 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0938 -DE/DX = 0.0 ! ! R23 R(22,23) 1.094 -DE/DX = 0.0 ! ! R24 R(22,24) 1.0917 -DE/DX = 0.0 ! ! R25 R(22,25) 1.0946 -DE/DX = 0.0 ! ! R26 R(26,27) 0.982 -DE/DX = 0.0 ! ! R27 R(26,28) 0.9822 -DE/DX = 0.0 ! ! A1 A(2,1,18) 113.1279 -DE/DX = 0.0 ! ! A2 A(2,1,22) 116.1114 -DE/DX = 0.0 ! ! A3 A(2,1,26) 103.3171 -DE/DX = 0.0 ! ! A4 A(18,1,22) 113.7992 -DE/DX = 0.0 ! ! A5 A(18,1,26) 106.1884 -DE/DX = 0.0 ! ! A6 A(22,1,26) 102.527 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.3527 -DE/DX = 0.0 ! ! A8 A(1,2,16) 108.287 -DE/DX = 0.0 ! ! A9 A(1,2,17) 105.1162 -DE/DX = 0.0 ! ! A10 A(3,2,16) 110.9796 -DE/DX = 0.0 ! ! A11 A(3,2,17) 109.672 -DE/DX = 0.0 ! ! A12 A(16,2,17) 105.7787 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.7598 -DE/DX = 0.0 ! ! A14 A(2,3,14) 110.1429 -DE/DX = 0.0 ! ! A15 A(2,3,15) 109.7144 -DE/DX = 0.0 ! ! A16 A(4,3,14) 107.8416 -DE/DX = 0.0 ! ! A17 A(4,3,15) 106.152 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.8032 -DE/DX = 0.0 ! ! A19 A(3,4,5) 114.0685 -DE/DX = 0.0 ! ! A20 A(3,4,9) 110.1811 -DE/DX = 0.0 ! ! A21 A(3,4,13) 107.5558 -DE/DX = 0.0 ! ! A22 A(5,4,9) 111.401 -DE/DX = 0.0 ! ! A23 A(5,4,13) 106.8801 -DE/DX = 0.0 ! ! A24 A(9,4,13) 106.3284 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.5434 -DE/DX = 0.0 ! ! A26 A(4,5,7) 108.9469 -DE/DX = 0.0 ! ! A27 A(4,5,8) 112.4298 -DE/DX = 0.0 ! ! A28 A(6,5,7) 108.1872 -DE/DX = 0.0 ! ! A29 A(6,5,8) 108.2264 -DE/DX = 0.0 ! ! A30 A(7,5,8) 108.397 -DE/DX = 0.0 ! ! A31 A(4,9,10) 110.9613 -DE/DX = 0.0 ! ! A32 A(4,9,11) 111.3936 -DE/DX = 0.0 ! ! A33 A(4,9,12) 109.0158 -DE/DX = 0.0 ! ! A34 A(10,9,11) 108.8202 -DE/DX = 0.0 ! ! A35 A(10,9,12) 108.2247 -DE/DX = 0.0 ! ! A36 A(11,9,12) 108.3363 -DE/DX = 0.0 ! ! A37 A(1,18,19) 111.622 -DE/DX = 0.0 ! ! A38 A(1,18,20) 107.9354 -DE/DX = 0.0 ! ! A39 A(1,18,21) 111.9592 -DE/DX = 0.0 ! ! A40 A(19,18,20) 107.7297 -DE/DX = 0.0 ! ! A41 A(19,18,21) 109.5424 -DE/DX = 0.0 ! ! A42 A(20,18,21) 107.8773 -DE/DX = 0.0 ! ! A43 A(1,22,23) 111.4081 -DE/DX = 0.0 ! ! A44 A(1,22,24) 112.2059 -DE/DX = 0.0 ! ! A45 A(1,22,25) 107.8304 -DE/DX = 0.0 ! ! A46 A(23,22,24) 109.2715 -DE/DX = 0.0 ! ! A47 A(23,22,25) 107.6671 -DE/DX = 0.0 ! ! A48 A(24,22,25) 108.2969 -DE/DX = 0.0 ! ! A49 A(1,26,27) 112.0253 -DE/DX = 0.0 ! ! A50 A(1,26,28) 112.6561 -DE/DX = 0.0 ! ! A51 A(27,26,28) 107.1853 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -177.4709 -DE/DX = 0.0 ! ! D2 D(18,1,2,16) -51.7022 -DE/DX = 0.0 ! ! D3 D(18,1,2,17) 60.9985 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 48.2609 -DE/DX = 0.0 ! ! D5 D(22,1,2,16) 174.0296 -DE/DX = 0.0 ! ! D6 D(22,1,2,17) -73.2697 -DE/DX = 0.0 ! ! D7 D(26,1,2,3) -63.1003 -DE/DX = 0.0 ! ! D8 D(26,1,2,16) 62.6685 -DE/DX = 0.0 ! ! D9 D(26,1,2,17) 175.3691 -DE/DX = 0.0 ! ! D10 D(2,1,18,19) 171.8971 -DE/DX = 0.0 ! ! D11 D(2,1,18,20) -69.8994 -DE/DX = 0.0 ! ! D12 D(2,1,18,21) 48.6818 -DE/DX = 0.0 ! ! D13 D(22,1,18,19) -52.7514 -DE/DX = 0.0 ! ! D14 D(22,1,18,20) 65.452 -DE/DX = 0.0 ! ! D15 D(22,1,18,21) -175.9668 -DE/DX = 0.0 ! ! D16 D(26,1,18,19) 59.2655 -DE/DX = 0.0 ! ! D17 D(26,1,18,20) 177.469 -DE/DX = 0.0 ! ! D18 D(26,1,18,21) -63.9498 -DE/DX = 0.0 ! ! D19 D(2,1,22,23) 178.8587 -DE/DX = 0.0 ! ! D20 D(2,1,22,24) -58.2569 -DE/DX = 0.0 ! ! D21 D(2,1,22,25) 60.9197 -DE/DX = 0.0 ! ! D22 D(18,1,22,23) 44.891 -DE/DX = 0.0 ! ! D23 D(18,1,22,24) 167.7755 -DE/DX = 0.0 ! ! D24 D(18,1,22,25) -73.048 -DE/DX = 0.0 ! ! D25 D(26,1,22,23) -69.3221 -DE/DX = 0.0 ! ! D26 D(26,1,22,24) 53.5624 -DE/DX = 0.0 ! ! D27 D(26,1,22,25) 172.7389 -DE/DX = 0.0 ! ! D28 D(2,1,26,27) 173.8557 -DE/DX = 0.0 ! ! D29 D(2,1,26,28) -65.1981 -DE/DX = 0.0 ! ! D30 D(18,1,26,27) -66.8681 -DE/DX = 0.0 ! ! D31 D(18,1,26,28) 54.0781 -DE/DX = 0.0 ! ! D32 D(22,1,26,27) 52.7979 -DE/DX = 0.0 ! ! D33 D(22,1,26,28) 173.7442 -DE/DX = 0.0 ! ! D34 D(1,2,3,4) 179.8079 -DE/DX = 0.0 ! ! D35 D(1,2,3,14) -57.5524 -DE/DX = 0.0 ! ! D36 D(1,2,3,15) 59.7398 -DE/DX = 0.0 ! ! D37 D(16,2,3,4) 55.4068 -DE/DX = 0.0 ! ! D38 D(16,2,3,14) 178.0466 -DE/DX = 0.0 ! ! D39 D(16,2,3,15) -64.6613 -DE/DX = 0.0 ! ! D40 D(17,2,3,4) -61.1039 -DE/DX = 0.0 ! ! D41 D(17,2,3,14) 61.5359 -DE/DX = 0.0 ! ! D42 D(17,2,3,15) 178.828 -DE/DX = 0.0 ! ! D43 D(2,3,4,5) -55.6178 -DE/DX = 0.0 ! ! D44 D(2,3,4,9) 178.2288 -DE/DX = 0.0 ! ! D45 D(2,3,4,13) 62.7328 -DE/DX = 0.0 ! ! D46 D(14,3,4,5) -179.466 -DE/DX = 0.0 ! ! D47 D(14,3,4,9) 54.3806 -DE/DX = 0.0 ! ! D48 D(14,3,4,13) -61.1154 -DE/DX = 0.0 ! ! D49 D(15,3,4,5) 66.3675 -DE/DX = 0.0 ! ! D50 D(15,3,4,9) -59.7859 -DE/DX = 0.0 ! ! D51 D(15,3,4,13) -175.2819 -DE/DX = 0.0 ! ! D52 D(3,4,5,6) -177.6388 -DE/DX = 0.0 ! ! D53 D(3,4,5,7) -58.884 -DE/DX = 0.0 ! ! D54 D(3,4,5,8) 61.2943 -DE/DX = 0.0 ! ! D55 D(9,4,5,6) -52.1268 -DE/DX = 0.0 ! ! D56 D(9,4,5,7) 66.628 -DE/DX = 0.0 ! ! D57 D(9,4,5,8) -173.1938 -DE/DX = 0.0 ! ! D58 D(13,4,5,6) 63.6257 -DE/DX = 0.0 ! ! D59 D(13,4,5,7) -177.6195 -DE/DX = 0.0 ! ! D60 D(13,4,5,8) -57.4413 -DE/DX = 0.0 ! ! D61 D(3,4,9,10) -176.1744 -DE/DX = 0.0 ! ! D62 D(3,4,9,11) -54.7679 -DE/DX = 0.0 ! ! D63 D(3,4,9,12) 64.7302 -DE/DX = 0.0 ! ! D64 D(5,4,9,10) 56.1831 -DE/DX = 0.0 ! ! D65 D(5,4,9,11) 177.5897 -DE/DX = 0.0 ! ! D66 D(5,4,9,12) -62.9123 -DE/DX = 0.0 ! ! D67 D(13,4,9,10) -59.9077 -DE/DX = 0.0 ! ! D68 D(13,4,9,11) 61.4988 -DE/DX = 0.0 ! ! D69 D(13,4,9,12) -179.0031 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070974 -0.121692 -0.019980 2 6 0 0.000660 -0.011796 1.500045 3 6 0 1.404229 -0.038289 2.119459 4 6 0 1.460847 0.078072 3.653119 5 6 0 0.758804 1.314935 4.210360 6 1 0 0.869695 1.362117 5.297190 7 1 0 1.221530 2.211422 3.779758 8 1 0 -0.307939 1.330445 3.974706 9 6 0 2.908571 -0.005997 4.135126 10 1 0 2.958611 0.007472 5.227331 11 1 0 3.398387 -0.913527 3.770621 12 1 0 3.462458 0.861187 3.755679 13 17 0 0.576005 -1.422625 4.369893 14 1 0 1.924975 -0.957102 1.833525 15 1 0 1.997692 0.797846 1.727679 16 1 0 -0.546160 0.886938 1.805879 17 1 0 -0.584714 -0.859302 1.875897 18 6 0 -1.486376 -0.026700 -0.558333 19 1 0 -1.498953 0.035000 -1.650100 20 1 0 -2.018767 -0.938831 -0.269785 21 1 0 -2.027764 0.825498 -0.137430 22 6 0 0.749384 -1.231275 -0.648200 23 1 0 0.626339 -1.252545 -1.735067 24 1 0 1.810773 -1.146675 -0.407352 25 1 0 0.382346 -2.184035 -0.253618 26 8 0 0.693580 1.208800 -0.525752 27 1 0 0.807202 1.219960 -1.501130 28 1 0 0.220775 2.033677 -0.279200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525675 0.000000 3 C 2.600073 1.534400 0.000000 4 C 3.984726 2.603066 1.539110 0.000000 5 C 4.544030 3.111399 2.572869 1.527486 0.000000 6 H 5.599897 4.130517 3.513522 2.168226 1.093491 7 H 4.642413 3.410325 2.801994 2.150463 1.096915 8 H 4.257037 2.832100 2.871740 2.190995 1.092572 9 C 5.114291 3.924236 2.515353 1.528169 2.524286 10 H 6.060474 4.758414 3.475207 2.174033 2.753696 11 H 5.199243 4.184876 2.732955 2.179710 3.482357 12 H 5.263724 4.223036 2.778953 2.151797 2.778915 13 Cl 4.624066 3.249229 2.768897 1.883826 2.748290 14 H 2.849071 2.169747 1.094144 2.144277 3.488761 15 H 2.859937 2.166904 1.097639 2.124523 2.822398 16 H 2.139369 1.095568 2.181375 2.845108 2.769050 17 H 2.098177 1.096446 2.165474 2.867318 3.461512 18 C 1.517304 2.539374 3.940344 5.141346 5.438865 19 H 2.172779 3.489189 4.758510 6.073418 6.409422 20 H 2.126973 2.840735 4.270405 5.341440 5.732893 21 H 2.177152 2.738044 4.197410 5.205508 5.187271 22 C 1.516187 2.581216 3.084149 4.552134 5.485333 23 H 2.169470 3.520921 4.115447 5.612442 6.477469 24 H 2.177526 2.864022 2.789009 4.255571 5.337549 25 H 2.124463 2.817737 3.358566 4.641432 5.684331 26 O 1.615722 2.464517 3.009551 4.396613 4.737750 27 H 2.182895 3.342871 3.879214 5.319535 5.712485 28 H 2.190417 2.719949 3.383367 4.563475 4.578451 6 7 8 9 10 6 H 0.000000 7 H 1.774178 0.000000 8 H 1.771098 1.775782 0.000000 9 C 2.716458 2.808797 3.486796 0.000000 10 H 2.490685 3.157580 3.740277 1.093434 0.000000 11 H 3.728707 3.808424 4.337500 1.093798 1.778664 12 H 3.057713 2.616385 3.805794 1.096712 1.774387 13 Cl 2.949732 3.737815 2.918376 2.739126 2.908124 14 H 4.299927 3.784468 3.847523 2.677578 3.676510 15 H 3.785788 2.609914 3.263238 2.696603 3.714246 16 H 3.797327 2.962293 2.226489 4.261207 4.976264 17 H 4.330734 4.039375 3.045750 4.246797 4.953641 18 C 6.462742 5.582202 4.876372 6.429973 7.296094 19 H 7.458992 6.451449 5.893652 7.273017 8.195711 20 H 6.680478 6.068147 5.108057 6.674734 7.475832 21 H 6.182097 5.274756 4.485803 6.581300 7.369787 22 C 6.487513 5.628667 5.389954 5.389211 6.398206 23 H 7.506552 6.539619 6.336105 6.420407 7.449975 24 H 6.302497 5.399622 5.461455 4.810448 5.865087 25 H 6.604860 6.024317 5.541370 5.512416 6.440547 26 O 5.827622 4.452123 4.612153 5.301480 6.298533 27 H 6.800094 5.389104 5.589322 6.138901 7.167348 28 H 5.654044 4.184285 4.343937 5.556149 6.474808 11 12 13 14 15 11 H 0.000000 12 H 1.775932 0.000000 13 Cl 2.929872 3.731576 0.000000 14 H 2.434170 3.060180 2.910257 0.000000 15 H 3.010707 2.502466 3.732691 1.759640 0.000000 16 H 4.760392 4.457734 3.628705 3.083465 2.546612 17 H 4.411124 4.782600 2.807956 2.511952 3.071958 18 C 6.586898 6.624953 5.521724 4.268952 4.247877 19 H 7.366672 7.383808 6.532261 4.984295 4.921163 20 H 6.758038 7.034788 5.337931 4.469603 4.810181 21 H 6.909427 6.730535 5.670064 4.763032 4.436630 22 C 5.161798 5.579724 5.024732 2.759737 3.364581 23 H 6.173475 6.531441 6.107536 3.809015 4.251508 24 H 4.475527 4.908197 4.941950 2.251779 2.893866 25 H 5.187022 5.902112 4.689787 2.870755 3.927657 26 O 5.502642 5.110594 5.559277 3.431276 2.635819 27 H 6.249589 5.900266 6.442485 4.136296 3.467081 28 H 5.931634 5.306929 5.803988 4.038894 2.951656 16 17 18 19 20 16 H 0.000000 17 H 1.748069 0.000000 18 C 2.703377 2.726114 0.000000 19 H 3.684753 3.750769 1.093581 0.000000 20 H 3.132154 2.582012 1.094843 1.767434 0.000000 21 H 2.444458 2.995735 1.093847 1.786812 1.769309 22 C 3.491099 2.879106 2.541201 2.768082 2.809160 23 H 4.300052 3.828884 2.711266 2.486335 3.040074 24 H 3.819569 3.321772 3.485446 3.727608 3.837642 25 H 3.812418 2.687928 2.870378 3.227006 2.704836 26 O 2.660274 3.417455 2.505939 2.729316 3.469101 27 H 3.588705 4.202984 2.775523 2.597051 3.763334 28 H 2.500151 3.696293 2.690248 2.971790 3.721752 21 22 23 24 25 21 H 0.000000 22 C 3.493387 0.000000 23 H 3.730278 1.094017 0.000000 24 H 4.323966 1.091655 1.782391 0.000000 25 H 3.857385 1.094606 1.766889 1.772047 0.000000 26 O 2.775505 2.443783 2.743207 2.609674 3.417930 27 H 3.170537 2.596033 2.490125 2.793648 3.650201 28 H 2.556505 3.327988 3.617083 3.557971 4.220883 26 27 28 26 O 0.000000 27 H 0.982037 0.000000 28 H 0.982220 1.580868 0.000000 Stoichiometry C8H18ClO(1+) Framework group C1[X(C8H18ClO)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.163125 -0.170413 0.009058 2 6 0 0.705660 -0.239302 -0.436739 3 6 0 -0.315184 0.474158 0.459495 4 6 0 -1.780543 0.399951 -0.005344 5 6 0 -2.010199 0.912485 -1.425829 6 1 0 -3.072749 0.872693 -1.681028 7 1 0 -1.682892 1.957780 -1.484575 8 1 0 -1.457833 0.335776 -2.171492 9 6 0 -2.688408 1.110799 0.997541 10 1 0 -3.739654 1.007860 0.714902 11 1 0 -2.554243 0.714230 2.008049 12 1 0 -2.439642 2.178849 1.010206 13 17 0 -2.290747 -1.413395 0.011069 14 1 0 -0.265866 0.076228 1.477519 15 1 0 -0.068965 1.541885 0.523887 16 1 0 0.644101 0.124745 -1.468218 17 1 0 0.471308 -1.309378 -0.483750 18 6 0 3.115291 -0.846333 -0.959819 19 1 0 4.159701 -0.661304 -0.693564 20 1 0 2.943168 -1.926103 -0.903683 21 1 0 2.939683 -0.531555 -1.992572 22 6 0 2.432436 -0.502670 1.463672 23 1 0 3.500507 -0.449126 1.694385 24 1 0 1.883558 0.150654 2.144562 25 1 0 2.106126 -1.532838 1.638135 26 8 0 2.498459 1.408721 -0.057610 27 1 0 3.390208 1.611282 0.300371 28 1 0 2.465445 1.764217 -0.972645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7714558 0.5391647 0.5090091 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53159 -19.30567 -10.31852 -10.27032 -10.21778 Alpha occ. eigenvalues -- -10.20986 -10.20977 -10.20837 -10.19007 -10.18897 Alpha occ. eigenvalues -- -9.44797 -7.21114 -7.20256 -7.20248 -1.16211 Alpha occ. eigenvalues -- -0.87661 -0.85599 -0.77979 -0.75206 -0.73342 Alpha occ. eigenvalues -- -0.70414 -0.67783 -0.65191 -0.62923 -0.55860 Alpha occ. eigenvalues -- -0.53143 -0.50709 -0.48565 -0.47606 -0.46443 Alpha occ. eigenvalues -- -0.44791 -0.44080 -0.42684 -0.41944 -0.40909 Alpha occ. eigenvalues -- -0.40386 -0.39301 -0.38605 -0.37959 -0.37415 Alpha occ. eigenvalues -- -0.35474 -0.35098 -0.34895 -0.30159 -0.29953 Alpha virt. eigenvalues -- -0.01527 0.00515 0.02825 0.07251 0.08301 Alpha virt. eigenvalues -- 0.09639 0.11274 0.12913 0.13558 0.13946 Alpha virt. eigenvalues -- 0.14205 0.14875 0.15139 0.16083 0.16725 Alpha virt. eigenvalues -- 0.17191 0.17501 0.17835 0.18568 0.19804 Alpha virt. eigenvalues -- 0.21449 0.22182 0.22809 0.23350 0.23901 Alpha virt. eigenvalues -- 0.25997 0.27127 0.37601 0.42274 0.45904 Alpha virt. eigenvalues -- 0.46478 0.47095 0.47488 0.49079 0.49921 Alpha virt. eigenvalues -- 0.51534 0.53166 0.53780 0.54697 0.57497 Alpha virt. eigenvalues -- 0.59125 0.60268 0.65221 0.65654 0.67281 Alpha virt. eigenvalues -- 0.68671 0.68809 0.70049 0.72161 0.73283 Alpha virt. eigenvalues -- 0.74841 0.76901 0.80479 0.82591 0.83442 Alpha virt. eigenvalues -- 0.84637 0.85831 0.86579 0.87371 0.87529 Alpha virt. eigenvalues -- 0.88535 0.89100 0.89242 0.90005 0.90703 Alpha virt. eigenvalues -- 0.91383 0.91641 0.92668 0.93334 0.94553 Alpha virt. eigenvalues -- 0.95783 0.96552 0.97835 0.98506 1.01129 Alpha virt. eigenvalues -- 1.01880 1.03959 1.05307 1.06436 1.12929 Alpha virt. eigenvalues -- 1.14193 1.19032 1.23330 1.33417 1.34809 Alpha virt. eigenvalues -- 1.36084 1.41542 1.43984 1.46307 1.47002 Alpha virt. eigenvalues -- 1.55658 1.58306 1.60976 1.64121 1.66463 Alpha virt. eigenvalues -- 1.69828 1.71161 1.77843 1.81146 1.85181 Alpha virt. eigenvalues -- 1.85963 1.86319 1.88183 1.90977 1.93514 Alpha virt. eigenvalues -- 1.96854 1.97953 2.02423 2.03922 2.05599 Alpha virt. eigenvalues -- 2.07494 2.08737 2.11498 2.11850 2.16892 Alpha virt. eigenvalues -- 2.18870 2.21675 2.22970 2.24078 2.24910 Alpha virt. eigenvalues -- 2.27861 2.29137 2.36026 2.37148 2.42737 Alpha virt. eigenvalues -- 2.46495 2.47760 2.50640 2.55412 2.64214 Alpha virt. eigenvalues -- 2.65303 2.68096 2.78613 2.79833 2.81715 Alpha virt. eigenvalues -- 3.66947 4.08884 4.18000 4.26872 4.27730 Alpha virt. eigenvalues -- 4.29211 4.29751 4.43665 4.53276 4.62832 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.814100 0.370157 -0.029342 0.003469 0.000076 0.000000 2 C 0.370157 5.126347 0.350638 -0.030864 -0.005260 0.000138 3 C -0.029342 0.350638 5.104073 0.354750 -0.055555 0.004917 4 C 0.003469 -0.030864 0.354750 4.993860 0.361346 -0.030271 5 C 0.000076 -0.005260 -0.055555 0.361346 5.160573 0.373842 6 H 0.000000 0.000138 0.004917 -0.030271 0.373842 0.532578 7 H -0.000043 -0.000341 -0.002994 -0.027964 0.363807 -0.025951 8 H -0.000003 0.001293 -0.005578 -0.028780 0.372542 -0.026719 9 C -0.000077 0.004049 -0.056610 0.368301 -0.058555 -0.004935 10 H 0.000001 -0.000128 0.004862 -0.029365 -0.004285 0.004102 11 H -0.000000 0.000015 -0.004913 -0.030271 0.005138 0.000004 12 H -0.000005 -0.000010 -0.003673 -0.027428 -0.003446 -0.000044 13 Cl -0.000022 -0.009875 -0.066781 0.240903 -0.070124 -0.001089 14 H -0.006437 -0.035190 0.373280 -0.034164 0.005285 -0.000142 15 H -0.006105 -0.036674 0.367646 -0.030970 -0.004008 -0.000060 16 H -0.029639 0.366250 -0.037885 -0.005160 0.004140 -0.000110 17 H -0.031531 0.369753 -0.031148 -0.004765 -0.000448 -0.000021 18 C 0.394407 -0.066523 0.003911 -0.000086 -0.000001 -0.000000 19 H -0.023937 0.004665 -0.000126 0.000001 0.000000 0.000000 20 H -0.024801 -0.001962 -0.000020 -0.000001 0.000000 0.000000 21 H -0.025007 -0.005574 0.000016 -0.000003 -0.000003 0.000000 22 C 0.382821 -0.058833 -0.005026 0.000129 -0.000001 0.000000 23 H -0.026068 0.004694 0.000113 -0.000001 0.000000 -0.000000 24 H -0.023879 -0.006960 0.002438 -0.000026 -0.000001 -0.000000 25 H -0.026498 -0.002577 -0.000313 -0.000030 0.000000 -0.000000 26 O 0.090072 -0.043791 -0.001763 0.000015 -0.000001 -0.000000 27 H -0.005318 0.003533 0.000009 0.000003 0.000000 0.000000 28 H -0.005432 -0.001026 0.000063 -0.000021 0.000003 -0.000000 7 8 9 10 11 12 1 C -0.000043 -0.000003 -0.000077 0.000001 -0.000000 -0.000005 2 C -0.000341 0.001293 0.004049 -0.000128 0.000015 -0.000010 3 C -0.002994 -0.005578 -0.056610 0.004862 -0.004913 -0.003673 4 C -0.027964 -0.028780 0.368301 -0.029365 -0.030271 -0.027428 5 C 0.363807 0.372542 -0.058555 -0.004285 0.005138 -0.003446 6 H -0.025951 -0.026719 -0.004935 0.004102 0.000004 -0.000044 7 H 0.539298 -0.026755 -0.003027 -0.000018 -0.000063 0.001928 8 H -0.026755 0.532876 0.004871 -0.000034 -0.000167 -0.000037 9 C -0.003027 0.004871 5.150898 0.371952 0.372593 0.363392 10 H -0.000018 -0.000034 0.371952 0.534968 -0.026518 -0.026044 11 H -0.000063 -0.000167 0.372593 -0.026518 0.536703 -0.026477 12 H 0.001928 -0.000037 0.363392 -0.026044 -0.026477 0.541113 13 Cl 0.005192 -0.001561 -0.068063 -0.001327 -0.001465 0.005301 14 H -0.000024 -0.000073 -0.004267 -0.000044 0.004775 -0.000066 15 H 0.002200 0.000087 -0.002994 -0.000034 -0.000105 0.002736 16 H 0.000270 0.002584 0.000044 0.000001 0.000000 0.000002 17 H 0.000012 0.000518 0.000159 0.000002 0.000001 -0.000009 18 C 0.000000 0.000006 0.000001 -0.000000 0.000000 -0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 21 H -0.000000 -0.000006 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 -0.000002 -0.000005 0.000000 -0.000004 0.000000 23 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 24 H 0.000000 -0.000000 0.000006 -0.000000 -0.000003 0.000000 25 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 26 O 0.000000 -0.000001 0.000000 0.000000 0.000000 -0.000001 27 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 28 H 0.000013 -0.000005 -0.000000 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000022 -0.006437 -0.006105 -0.029639 -0.031531 0.394407 2 C -0.009875 -0.035190 -0.036674 0.366250 0.369753 -0.066523 3 C -0.066781 0.373280 0.367646 -0.037885 -0.031148 0.003911 4 C 0.240903 -0.034164 -0.030970 -0.005160 -0.004765 -0.000086 5 C -0.070124 0.005285 -0.004008 0.004140 -0.000448 -0.000001 6 H -0.001089 -0.000142 -0.000060 -0.000110 -0.000021 -0.000000 7 H 0.005192 -0.000024 0.002200 0.000270 0.000012 0.000000 8 H -0.001561 -0.000073 0.000087 0.002584 0.000518 0.000006 9 C -0.068063 -0.004267 -0.002994 0.000044 0.000159 0.000001 10 H -0.001327 -0.000044 -0.000034 0.000001 0.000002 -0.000000 11 H -0.001465 0.004775 -0.000105 0.000000 0.000001 0.000000 12 H 0.005301 -0.000066 0.002736 0.000002 -0.000009 -0.000000 13 Cl 17.119178 -0.001484 0.005135 0.000116 0.011225 0.000001 14 H -0.001484 0.545034 -0.030483 0.004403 -0.003818 -0.000001 15 H 0.005135 -0.030483 0.545919 -0.003078 0.004370 0.000163 16 H 0.000116 0.004403 -0.003078 0.536072 -0.026016 -0.005508 17 H 0.011225 -0.003818 0.004370 -0.026016 0.503060 -0.000838 18 C 0.000001 -0.000001 0.000163 -0.005508 -0.000838 5.156748 19 H -0.000000 0.000001 0.000003 -0.000065 0.000019 0.365379 20 H -0.000004 -0.000003 -0.000005 0.000051 0.001488 0.364516 21 H 0.000001 0.000003 -0.000007 0.004582 -0.000064 0.367156 22 C -0.000010 0.003979 -0.000816 0.005027 -0.003560 -0.067360 23 H -0.000000 0.000009 -0.000031 -0.000125 -0.000047 -0.005902 24 H 0.000000 0.001903 0.000803 -0.000062 0.000184 0.004503 25 H 0.000046 0.000222 0.000069 0.000032 0.001636 -0.001199 26 O -0.000005 -0.000050 0.005290 -0.002451 0.002523 -0.039369 27 H 0.000000 -0.000018 -0.000067 -0.000086 -0.000098 0.000431 28 H 0.000001 0.000017 -0.000015 0.002777 -0.000107 0.000493 19 20 21 22 23 24 1 C -0.023937 -0.024801 -0.025007 0.382821 -0.026068 -0.023879 2 C 0.004665 -0.001962 -0.005574 -0.058833 0.004694 -0.006960 3 C -0.000126 -0.000020 0.000016 -0.005026 0.000113 0.002438 4 C 0.000001 -0.000001 -0.000003 0.000129 -0.000001 -0.000026 5 C 0.000000 0.000000 -0.000003 -0.000001 0.000000 -0.000001 6 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 H -0.000000 0.000000 -0.000006 -0.000002 0.000000 -0.000000 9 C -0.000000 -0.000000 0.000000 -0.000005 -0.000000 0.000006 10 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 11 H 0.000000 0.000000 0.000000 -0.000004 0.000000 -0.000003 12 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 13 Cl -0.000000 -0.000004 0.000001 -0.000010 -0.000000 0.000000 14 H 0.000001 -0.000003 0.000003 0.003979 0.000009 0.001903 15 H 0.000003 -0.000005 -0.000007 -0.000816 -0.000031 0.000803 16 H -0.000065 0.000051 0.004582 0.005027 -0.000125 -0.000062 17 H 0.000019 0.001488 -0.000064 -0.003560 -0.000047 0.000184 18 C 0.365379 0.364516 0.367156 -0.067360 -0.005902 0.004503 19 H 0.507515 -0.020502 -0.025775 -0.005186 0.003887 -0.000054 20 H -0.020502 0.490638 -0.021060 -0.002042 0.000122 -0.000021 21 H -0.025775 -0.021060 0.507325 0.004816 0.000005 -0.000151 22 C -0.005186 -0.002042 0.004816 5.163321 0.367591 0.367666 23 H 0.003887 0.000122 0.000005 0.367591 0.508093 -0.026220 24 H -0.000054 -0.000021 -0.000151 0.367666 -0.026220 0.497006 25 H 0.000021 0.000940 -0.000037 0.371401 -0.020985 -0.019997 26 O -0.001493 0.002838 -0.001801 -0.041567 -0.001539 -0.001323 27 H 0.002183 -0.000087 -0.000194 -0.001207 0.002812 -0.000133 28 H -0.000142 -0.000084 0.002455 0.003443 -0.000081 0.000005 25 26 27 28 1 C -0.026498 0.090072 -0.005318 -0.005432 2 C -0.002577 -0.043791 0.003533 -0.001026 3 C -0.000313 -0.001763 0.000009 0.000063 4 C -0.000030 0.000015 0.000003 -0.000021 5 C 0.000000 -0.000001 0.000000 0.000003 6 H -0.000000 -0.000000 0.000000 -0.000000 7 H -0.000000 0.000000 -0.000000 0.000013 8 H 0.000000 -0.000001 0.000000 -0.000005 9 C 0.000000 0.000000 -0.000000 -0.000000 10 H -0.000000 0.000000 0.000000 -0.000000 11 H 0.000000 0.000000 -0.000000 0.000000 12 H 0.000000 -0.000001 -0.000000 0.000000 13 Cl 0.000046 -0.000005 0.000000 0.000001 14 H 0.000222 -0.000050 -0.000018 0.000017 15 H 0.000069 0.005290 -0.000067 -0.000015 16 H 0.000032 -0.002451 -0.000086 0.002777 17 H 0.001636 0.002523 -0.000098 -0.000107 18 C -0.001199 -0.039369 0.000431 0.000493 19 H 0.000021 -0.001493 0.002183 -0.000142 20 H 0.000940 0.002838 -0.000087 -0.000084 21 H -0.000037 -0.001801 -0.000194 0.002455 22 C 0.371401 -0.041567 -0.001207 0.003443 23 H -0.020985 -0.001539 0.002812 -0.000081 24 H -0.019997 -0.001323 -0.000133 0.000005 25 H 0.481694 0.002533 -0.000141 -0.000108 26 O 0.002533 8.166592 0.243627 0.243090 27 H -0.000141 0.243627 0.252676 -0.009727 28 H -0.000108 0.243090 -0.009727 0.253201 Mulliken charges: 1 1 C 0.209041 2 C -0.295945 3 C -0.264990 4 C -0.042607 5 C -0.445067 6 H 0.173760 7 H 0.174461 8 H 0.174943 9 C -0.437733 10 H 0.171909 11 H 0.170758 12 H 0.172768 13 Cl -0.165288 14 H 0.177352 15 H 0.181031 16 H 0.183830 17 H 0.207521 18 C -0.470927 19 H 0.193604 20 H 0.209998 21 H 0.193321 22 C -0.484578 23 H 0.193673 24 H 0.204314 25 H 0.213291 26 O -0.621428 27 H 0.511803 28 H 0.511187 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.209041 2 C 0.095406 3 C 0.093393 4 C -0.042607 5 C 0.078098 9 C 0.077702 13 Cl -0.165288 18 C 0.125995 22 C 0.126700 26 O 0.401561 Electronic spatial extent (au): = 2398.5067 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 13.3075 Y= 6.0309 Z= -1.2105 Tot= 14.6604 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7152 YY= -60.2209 ZZ= -62.7591 XY= 3.8834 XZ= -2.0814 YZ= -2.7138 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.8499 YY= -8.6558 ZZ= -11.1940 XY= 3.8834 XZ= -2.0814 YZ= -2.7138 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 145.3729 YYY= 20.0925 ZZZ= -2.0560 XYY= 37.3427 XXY= 53.4306 XXZ= -3.9202 XZZ= 16.4671 YZZ= 5.9875 YYZ= -5.4208 XYZ= -5.0337 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1731.8248 YYYY= -447.6410 ZZZZ= -402.2664 XXXY= 118.0387 XXXZ= 4.2573 YYYX= 60.7373 YYYZ= -12.1489 ZZZX= -7.2711 ZZZY= -6.9569 XXYY= -360.5436 XXZZ= -396.2720 YYZZ= -145.1648 XXYZ= -8.3724 YYXZ= -12.2226 ZZXY= 14.5072 N-N= 6.818032985865D+02 E-N=-3.348555924706D+03 KE= 8.455658316049D+02 B after Tr= 0.016039 0.043573 -0.055042 Rot= 0.999972 -0.006643 -0.001064 -0.003425 Ang= -0.87 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 C,4,B8,3,A7,2,D6,0 H,9,B9,4,A8,3,D7,0 H,9,B10,4,A9,3,D8,0 H,9,B11,4,A10,3,D9,0 Cl,4,B12,3,A11,2,D10,0 H,3,B13,2,A12,1,D11,0 H,3,B14,2,A13,1,D12,0 H,2,B15,1,A14,3,D13,0 H,2,B16,1,A15,3,D14,0 C,1,B17,2,A16,3,D15,0 H,18,B18,1,A17,2,D16,0 H,18,B19,1,A18,2,D17,0 H,18,B20,1,A19,2,D18,0 C,1,B21,2,A20,3,D19,0 H,22,B22,1,A21,2,D20,0 H,22,B23,1,A22,2,D21,0 H,22,B24,1,A23,2,D22,0 O,1,B25,2,A24,3,D23,0 H,26,B26,1,A25,2,D24,0 H,26,B27,1,A26,2,D25,0 Variables: B1=1.52567511 B2=1.53439995 B3=1.5391099 B4=1.52748567 B5=1.0934911 B6=1.09691509 B7=1.09257219 B8=1.52816917 B9=1.09343407 B10=1.09379814 B11=1.09671194 B12=1.88382608 B13=1.09414432 B14=1.09763943 B15=1.09556792 B16=1.09644595 B17=1.51730392 B18=1.09358088 B19=1.09484306 B20=1.0938473 B21=1.51618697 B22=1.09401681 B23=1.09165479 B24=1.09460599 B25=1.61572203 B26=0.98203711 B27=0.98221962 A1=116.35266458 A2=115.75984195 A3=114.0685107 A4=110.54340199 A5=108.94691806 A6=112.42980344 A7=110.18107103 A8=110.96126854 A9=111.39356563 A10=109.0157891 A11=107.55583859 A12=110.14288071 A13=109.71437401 A14=108.28701909 A15=105.11621359 A16=113.12787209 A17=111.6219593 A18=107.93539077 A19=111.95918876 A20=116.11139215 A21=111.40809346 A22=112.20592493 A23=107.83041107 A24=103.3170567 A25=112.02531326 A26=112.65606795 D1=179.80787762 D2=-55.61776514 D3=-177.63876298 D4=-58.88395639 D5=61.29425695 D6=178.22880555 D7=-176.17441328 D8=-54.76790905 D9=64.73018568 D10=62.73281418 D11=-57.55235564 D12=59.73975187 D13=125.76874744 D14=-121.53059015 D15=-177.47092985 D16=171.89710553 D17=-69.89942565 D18=48.68178486 D19=48.26087856 D20=178.85871053 D21=-58.25686296 D22=60.91971658 D23=-63.10027443 D24=173.85568123 D25=-65.19806561 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-15\FOpt\RB3LYP\6-31G(d)\C8H18Cl1O1(1+)\BESSELMAN\24 -Dec-2020\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom= Connectivity\\C8H18OCl(+1) protonated 2-chloro,2-5-hexan-2-ol\\1,1\C,- 0.0709742234,-0.1216923133,-0.0199798831\C,0.0006595624,-0.011795913,1 .5000450878\C,1.4042291076,-0.0382892551,2.1194592022\C,1.4608474039,0 .0780722098,3.6531194159\C,0.7588040825,1.3149354261,4.2103599654\H,0. 8696945622,1.3621173549,5.297190195\H,1.2215303056,2.2114223109,3.7797 575594\H,-0.307938891,1.3304445915,3.9747057884\C,2.9085709418,-0.0059 965706,4.135125664\H,2.9586105498,0.0074720833,5.2273310917\H,3.398387 1543,-0.913526641,3.7706210538\H,3.462457787,0.8611865931,3.7556789719 \Cl,0.576005155,-1.4226245041,4.3698929321\H,1.9249755,-0.9571019075,1 .8335251045\H,1.9976917428,0.7978461355,1.727678625\H,-0.5461597429,0. 8869382321,1.8058794521\H,-0.5847139014,-0.859302131,1.8758972293\C,-1 .4863764073,-0.0267003414,-0.5583332722\H,-1.4989530998,0.0350001716,- 1.6500997324\H,-2.0187665161,-0.9388308198,-0.2697850258\H,-2.02776356 7,0.8254981306,-0.1374299414\C,0.7493842446,-1.2312752619,-0.648200053 9\H,0.6263389676,-1.2525454614,-1.735067207\H,1.8107726183,-1.14667528 91,-0.4073520709\H,0.3823464899,-2.1840347964,-0.2536182109\O,0.693580 2039,1.2087995965,-0.5257520473\H,0.8072018545,1.2199599597,-1.5011301 55\H,0.2207746994,2.0336768121,-0.2792000076\\Version=ES64L-G16RevC.01 \State=1-A\HF=-850.9394301\RMSD=9.128e-09\RMSF=6.218e-06\Dipole=-0.587 7976,2.5419266,-5.1440282\Quadrupole=-7.5898458,-4.6432653,12.2331112, -1.084822,6.613741,-4.4398851\PG=C01 [X(C8H18Cl1O1)]\\@ The archive entry for this job was punched. IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 1 hours 26 minutes 50.0 seconds. Elapsed time: 0 days 0 hours 7 minutes 25.1 seconds. File lengths (MBytes): RWF= 135 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 16:14:07 2020. 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-13362/556343/Gau-25472.chk" ----------------------------------------------- C8H18OCl(+1) protonated 2-chloro,2-5-hexan-2-ol ----------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0709742234,-0.1216923133,-0.0199798831 C,0,0.0006595624,-0.011795913,1.5000450878 C,0,1.4042291076,-0.0382892551,2.1194592022 C,0,1.4608474039,0.0780722098,3.6531194159 C,0,0.7588040825,1.3149354261,4.2103599654 H,0,0.8696945622,1.3621173549,5.297190195 H,0,1.2215303056,2.2114223109,3.7797575594 H,0,-0.307938891,1.3304445915,3.9747057884 C,0,2.9085709418,-0.0059965706,4.135125664 H,0,2.9586105498,0.0074720833,5.2273310917 H,0,3.3983871543,-0.913526641,3.7706210538 H,0,3.462457787,0.8611865931,3.7556789719 Cl,0,0.576005155,-1.4226245041,4.3698929321 H,0,1.9249755,-0.9571019075,1.8335251045 H,0,1.9976917428,0.7978461355,1.727678625 H,0,-0.5461597429,0.8869382321,1.8058794521 H,0,-0.5847139014,-0.859302131,1.8758972293 C,0,-1.4863764073,-0.0267003414,-0.5583332722 H,0,-1.4989530998,0.0350001716,-1.6500997324 H,0,-2.0187665161,-0.9388308198,-0.2697850258 H,0,-2.027763567,0.8254981306,-0.1374299414 C,0,0.7493842446,-1.2312752619,-0.6482000539 H,0,0.6263389676,-1.2525454614,-1.735067207 H,0,1.8107726183,-1.1466752891,-0.4073520709 H,0,0.3823464899,-2.1840347964,-0.2536182109 O,0,0.6935802039,1.2087995965,-0.5257520473 H,0,0.8072018545,1.2199599597,-1.501130155 H,0,0.2207746994,2.0336768121,-0.2792000076 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5257 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.5173 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.5162 calculate D2E/DX2 analytically ! ! R4 R(1,26) 1.6157 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5344 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0956 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.0964 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5391 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.0976 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5275 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.5282 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.8838 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0935 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0969 calculate D2E/DX2 analytically ! ! R16 R(5,8) 1.0926 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.0934 calculate D2E/DX2 analytically ! ! R18 R(9,11) 1.0938 calculate D2E/DX2 analytically ! ! R19 R(9,12) 1.0967 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.0936 calculate D2E/DX2 analytically ! ! R21 R(18,20) 1.0948 calculate D2E/DX2 analytically ! ! R22 R(18,21) 1.0938 calculate D2E/DX2 analytically ! ! R23 R(22,23) 1.094 calculate D2E/DX2 analytically ! ! R24 R(22,24) 1.0917 calculate D2E/DX2 analytically ! ! R25 R(22,25) 1.0946 calculate D2E/DX2 analytically ! ! R26 R(26,27) 0.982 calculate D2E/DX2 analytically ! ! R27 R(26,28) 0.9822 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 113.1279 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 116.1114 calculate D2E/DX2 analytically ! ! A3 A(2,1,26) 103.3171 calculate D2E/DX2 analytically ! ! A4 A(18,1,22) 113.7992 calculate D2E/DX2 analytically ! ! A5 A(18,1,26) 106.1884 calculate D2E/DX2 analytically ! ! A6 A(22,1,26) 102.527 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.3527 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 108.287 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 105.1162 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 110.9796 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 109.672 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 105.7787 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 115.7598 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 110.1429 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 109.7144 calculate D2E/DX2 analytically ! ! A16 A(4,3,14) 107.8416 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 106.152 calculate D2E/DX2 analytically ! ! A18 A(14,3,15) 106.8032 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 114.0685 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 110.1811 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 107.5558 calculate D2E/DX2 analytically ! ! A22 A(5,4,9) 111.401 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 106.8801 calculate D2E/DX2 analytically ! ! A24 A(9,4,13) 106.3284 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 110.5434 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 108.9469 calculate D2E/DX2 analytically ! ! A27 A(4,5,8) 112.4298 calculate D2E/DX2 analytically ! ! A28 A(6,5,7) 108.1872 calculate D2E/DX2 analytically ! ! A29 A(6,5,8) 108.2264 calculate D2E/DX2 analytically ! ! A30 A(7,5,8) 108.397 calculate D2E/DX2 analytically ! ! A31 A(4,9,10) 110.9613 calculate D2E/DX2 analytically ! ! A32 A(4,9,11) 111.3936 calculate D2E/DX2 analytically ! ! A33 A(4,9,12) 109.0158 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 108.8202 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 108.2247 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 108.3363 calculate D2E/DX2 analytically ! ! A37 A(1,18,19) 111.622 calculate D2E/DX2 analytically ! ! A38 A(1,18,20) 107.9354 calculate D2E/DX2 analytically ! ! A39 A(1,18,21) 111.9592 calculate D2E/DX2 analytically ! ! A40 A(19,18,20) 107.7297 calculate D2E/DX2 analytically ! ! A41 A(19,18,21) 109.5424 calculate D2E/DX2 analytically ! ! A42 A(20,18,21) 107.8773 calculate D2E/DX2 analytically ! ! A43 A(1,22,23) 111.4081 calculate D2E/DX2 analytically ! ! A44 A(1,22,24) 112.2059 calculate D2E/DX2 analytically ! ! A45 A(1,22,25) 107.8304 calculate D2E/DX2 analytically ! ! A46 A(23,22,24) 109.2715 calculate D2E/DX2 analytically ! ! A47 A(23,22,25) 107.6671 calculate D2E/DX2 analytically ! ! A48 A(24,22,25) 108.2969 calculate D2E/DX2 analytically ! ! A49 A(1,26,27) 112.0253 calculate D2E/DX2 analytically ! ! A50 A(1,26,28) 112.6561 calculate D2E/DX2 analytically ! ! A51 A(27,26,28) 107.1853 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) -177.4709 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,16) -51.7022 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,17) 60.9985 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,3) 48.2609 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,16) 174.0296 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,17) -73.2697 calculate D2E/DX2 analytically ! ! D7 D(26,1,2,3) -63.1003 calculate D2E/DX2 analytically ! ! D8 D(26,1,2,16) 62.6685 calculate D2E/DX2 analytically ! ! D9 D(26,1,2,17) 175.3691 calculate D2E/DX2 analytically ! ! D10 D(2,1,18,19) 171.8971 calculate D2E/DX2 analytically ! ! D11 D(2,1,18,20) -69.8994 calculate D2E/DX2 analytically ! ! D12 D(2,1,18,21) 48.6818 calculate D2E/DX2 analytically ! ! D13 D(22,1,18,19) -52.7514 calculate D2E/DX2 analytically ! ! D14 D(22,1,18,20) 65.452 calculate D2E/DX2 analytically ! ! D15 D(22,1,18,21) -175.9668 calculate D2E/DX2 analytically ! ! D16 D(26,1,18,19) 59.2655 calculate D2E/DX2 analytically ! ! D17 D(26,1,18,20) 177.469 calculate D2E/DX2 analytically ! ! D18 D(26,1,18,21) -63.9498 calculate D2E/DX2 analytically ! ! D19 D(2,1,22,23) 178.8587 calculate D2E/DX2 analytically ! ! D20 D(2,1,22,24) -58.2569 calculate D2E/DX2 analytically ! ! D21 D(2,1,22,25) 60.9197 calculate D2E/DX2 analytically ! ! D22 D(18,1,22,23) 44.891 calculate D2E/DX2 analytically ! ! D23 D(18,1,22,24) 167.7755 calculate D2E/DX2 analytically ! ! D24 D(18,1,22,25) -73.048 calculate D2E/DX2 analytically ! ! D25 D(26,1,22,23) -69.3221 calculate D2E/DX2 analytically ! ! D26 D(26,1,22,24) 53.5624 calculate D2E/DX2 analytically ! ! D27 D(26,1,22,25) 172.7389 calculate D2E/DX2 analytically ! ! D28 D(2,1,26,27) 173.8557 calculate D2E/DX2 analytically ! ! D29 D(2,1,26,28) -65.1981 calculate D2E/DX2 analytically ! ! D30 D(18,1,26,27) -66.8681 calculate D2E/DX2 analytically ! ! D31 D(18,1,26,28) 54.0781 calculate D2E/DX2 analytically ! ! D32 D(22,1,26,27) 52.7979 calculate D2E/DX2 analytically ! ! D33 D(22,1,26,28) 173.7442 calculate D2E/DX2 analytically ! ! D34 D(1,2,3,4) 179.8079 calculate D2E/DX2 analytically ! ! D35 D(1,2,3,14) -57.5524 calculate D2E/DX2 analytically ! ! D36 D(1,2,3,15) 59.7398 calculate D2E/DX2 analytically ! ! D37 D(16,2,3,4) 55.4068 calculate D2E/DX2 analytically ! ! D38 D(16,2,3,14) 178.0466 calculate D2E/DX2 analytically ! ! D39 D(16,2,3,15) -64.6613 calculate D2E/DX2 analytically ! ! D40 D(17,2,3,4) -61.1039 calculate D2E/DX2 analytically ! ! D41 D(17,2,3,14) 61.5359 calculate D2E/DX2 analytically ! ! D42 D(17,2,3,15) 178.828 calculate D2E/DX2 analytically ! ! D43 D(2,3,4,5) -55.6178 calculate D2E/DX2 analytically ! ! D44 D(2,3,4,9) 178.2288 calculate D2E/DX2 analytically ! ! D45 D(2,3,4,13) 62.7328 calculate D2E/DX2 analytically ! ! D46 D(14,3,4,5) -179.466 calculate D2E/DX2 analytically ! ! D47 D(14,3,4,9) 54.3806 calculate D2E/DX2 analytically ! ! D48 D(14,3,4,13) -61.1154 calculate D2E/DX2 analytically ! ! D49 D(15,3,4,5) 66.3675 calculate D2E/DX2 analytically ! ! D50 D(15,3,4,9) -59.7859 calculate D2E/DX2 analytically ! ! D51 D(15,3,4,13) -175.2819 calculate D2E/DX2 analytically ! ! D52 D(3,4,5,6) -177.6388 calculate D2E/DX2 analytically ! ! D53 D(3,4,5,7) -58.884 calculate D2E/DX2 analytically ! ! D54 D(3,4,5,8) 61.2943 calculate D2E/DX2 analytically ! ! D55 D(9,4,5,6) -52.1268 calculate D2E/DX2 analytically ! ! D56 D(9,4,5,7) 66.628 calculate D2E/DX2 analytically ! ! D57 D(9,4,5,8) -173.1938 calculate D2E/DX2 analytically ! ! D58 D(13,4,5,6) 63.6257 calculate D2E/DX2 analytically ! ! D59 D(13,4,5,7) -177.6195 calculate D2E/DX2 analytically ! ! D60 D(13,4,5,8) -57.4413 calculate D2E/DX2 analytically ! ! D61 D(3,4,9,10) -176.1744 calculate D2E/DX2 analytically ! ! D62 D(3,4,9,11) -54.7679 calculate D2E/DX2 analytically ! ! D63 D(3,4,9,12) 64.7302 calculate D2E/DX2 analytically ! ! D64 D(5,4,9,10) 56.1831 calculate D2E/DX2 analytically ! ! D65 D(5,4,9,11) 177.5897 calculate D2E/DX2 analytically ! ! D66 D(5,4,9,12) -62.9123 calculate D2E/DX2 analytically ! ! D67 D(13,4,9,10) -59.9077 calculate D2E/DX2 analytically ! ! D68 D(13,4,9,11) 61.4988 calculate D2E/DX2 analytically ! ! D69 D(13,4,9,12) -179.0031 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 -0.070974 -0.121692 -0.019980 2 6 0 0.000660 -0.011796 1.500045 3 6 0 1.404229 -0.038289 2.119459 4 6 0 1.460847 0.078072 3.653119 5 6 0 0.758804 1.314935 4.210360 6 1 0 0.869695 1.362117 5.297190 7 1 0 1.221530 2.211422 3.779758 8 1 0 -0.307939 1.330445 3.974706 9 6 0 2.908571 -0.005997 4.135126 10 1 0 2.958611 0.007472 5.227331 11 1 0 3.398387 -0.913527 3.770621 12 1 0 3.462458 0.861187 3.755679 13 17 0 0.576005 -1.422625 4.369893 14 1 0 1.924975 -0.957102 1.833525 15 1 0 1.997692 0.797846 1.727679 16 1 0 -0.546160 0.886938 1.805879 17 1 0 -0.584714 -0.859302 1.875897 18 6 0 -1.486376 -0.026700 -0.558333 19 1 0 -1.498953 0.035000 -1.650100 20 1 0 -2.018767 -0.938831 -0.269785 21 1 0 -2.027764 0.825498 -0.137430 22 6 0 0.749384 -1.231275 -0.648200 23 1 0 0.626339 -1.252545 -1.735067 24 1 0 1.810773 -1.146675 -0.407352 25 1 0 0.382346 -2.184035 -0.253618 26 8 0 0.693580 1.208800 -0.525752 27 1 0 0.807202 1.219960 -1.501130 28 1 0 0.220775 2.033677 -0.279200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525675 0.000000 3 C 2.600073 1.534400 0.000000 4 C 3.984726 2.603066 1.539110 0.000000 5 C 4.544030 3.111399 2.572869 1.527486 0.000000 6 H 5.599897 4.130517 3.513522 2.168226 1.093491 7 H 4.642413 3.410325 2.801994 2.150463 1.096915 8 H 4.257037 2.832100 2.871740 2.190995 1.092572 9 C 5.114291 3.924236 2.515353 1.528169 2.524286 10 H 6.060474 4.758414 3.475207 2.174033 2.753696 11 H 5.199243 4.184876 2.732955 2.179710 3.482357 12 H 5.263724 4.223036 2.778953 2.151797 2.778915 13 Cl 4.624066 3.249229 2.768897 1.883826 2.748290 14 H 2.849071 2.169747 1.094144 2.144277 3.488761 15 H 2.859937 2.166904 1.097639 2.124523 2.822398 16 H 2.139369 1.095568 2.181375 2.845108 2.769050 17 H 2.098177 1.096446 2.165474 2.867318 3.461512 18 C 1.517304 2.539374 3.940344 5.141346 5.438865 19 H 2.172779 3.489189 4.758510 6.073418 6.409422 20 H 2.126973 2.840735 4.270405 5.341440 5.732893 21 H 2.177152 2.738044 4.197410 5.205508 5.187271 22 C 1.516187 2.581216 3.084149 4.552134 5.485333 23 H 2.169470 3.520921 4.115447 5.612442 6.477469 24 H 2.177526 2.864022 2.789009 4.255571 5.337549 25 H 2.124463 2.817737 3.358566 4.641432 5.684331 26 O 1.615722 2.464517 3.009551 4.396613 4.737750 27 H 2.182895 3.342871 3.879214 5.319535 5.712485 28 H 2.190417 2.719949 3.383367 4.563475 4.578451 6 7 8 9 10 6 H 0.000000 7 H 1.774178 0.000000 8 H 1.771098 1.775782 0.000000 9 C 2.716458 2.808797 3.486796 0.000000 10 H 2.490685 3.157580 3.740277 1.093434 0.000000 11 H 3.728707 3.808424 4.337500 1.093798 1.778664 12 H 3.057713 2.616385 3.805794 1.096712 1.774387 13 Cl 2.949732 3.737815 2.918376 2.739126 2.908124 14 H 4.299927 3.784468 3.847523 2.677578 3.676510 15 H 3.785788 2.609914 3.263238 2.696603 3.714246 16 H 3.797327 2.962293 2.226489 4.261207 4.976264 17 H 4.330734 4.039375 3.045750 4.246797 4.953641 18 C 6.462742 5.582202 4.876372 6.429973 7.296094 19 H 7.458992 6.451449 5.893652 7.273017 8.195711 20 H 6.680478 6.068147 5.108057 6.674734 7.475832 21 H 6.182097 5.274756 4.485803 6.581300 7.369787 22 C 6.487513 5.628667 5.389954 5.389211 6.398206 23 H 7.506552 6.539619 6.336105 6.420407 7.449975 24 H 6.302497 5.399622 5.461455 4.810448 5.865087 25 H 6.604860 6.024317 5.541370 5.512416 6.440547 26 O 5.827622 4.452123 4.612153 5.301480 6.298533 27 H 6.800094 5.389104 5.589322 6.138901 7.167348 28 H 5.654044 4.184285 4.343937 5.556149 6.474808 11 12 13 14 15 11 H 0.000000 12 H 1.775932 0.000000 13 Cl 2.929872 3.731576 0.000000 14 H 2.434170 3.060180 2.910257 0.000000 15 H 3.010707 2.502466 3.732691 1.759640 0.000000 16 H 4.760392 4.457734 3.628705 3.083465 2.546612 17 H 4.411124 4.782600 2.807956 2.511952 3.071958 18 C 6.586898 6.624953 5.521724 4.268952 4.247877 19 H 7.366672 7.383808 6.532261 4.984295 4.921163 20 H 6.758038 7.034788 5.337931 4.469603 4.810181 21 H 6.909427 6.730535 5.670064 4.763032 4.436630 22 C 5.161798 5.579724 5.024732 2.759737 3.364581 23 H 6.173475 6.531441 6.107536 3.809015 4.251508 24 H 4.475527 4.908197 4.941950 2.251779 2.893866 25 H 5.187022 5.902112 4.689787 2.870755 3.927657 26 O 5.502642 5.110594 5.559277 3.431276 2.635819 27 H 6.249589 5.900266 6.442485 4.136296 3.467081 28 H 5.931634 5.306929 5.803988 4.038894 2.951656 16 17 18 19 20 16 H 0.000000 17 H 1.748069 0.000000 18 C 2.703377 2.726114 0.000000 19 H 3.684753 3.750769 1.093581 0.000000 20 H 3.132154 2.582012 1.094843 1.767434 0.000000 21 H 2.444458 2.995735 1.093847 1.786812 1.769309 22 C 3.491099 2.879106 2.541201 2.768082 2.809160 23 H 4.300052 3.828884 2.711266 2.486335 3.040074 24 H 3.819569 3.321772 3.485446 3.727608 3.837642 25 H 3.812418 2.687928 2.870378 3.227006 2.704836 26 O 2.660274 3.417455 2.505939 2.729316 3.469101 27 H 3.588705 4.202984 2.775523 2.597051 3.763334 28 H 2.500151 3.696293 2.690248 2.971790 3.721752 21 22 23 24 25 21 H 0.000000 22 C 3.493387 0.000000 23 H 3.730278 1.094017 0.000000 24 H 4.323966 1.091655 1.782391 0.000000 25 H 3.857385 1.094606 1.766889 1.772047 0.000000 26 O 2.775505 2.443783 2.743207 2.609674 3.417930 27 H 3.170537 2.596033 2.490125 2.793648 3.650201 28 H 2.556505 3.327988 3.617083 3.557971 4.220883 26 27 28 26 O 0.000000 27 H 0.982037 0.000000 28 H 0.982220 1.580868 0.000000 Stoichiometry C8H18ClO(1+) Framework group C1[X(C8H18ClO)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.163125 -0.170413 0.009058 2 6 0 0.705660 -0.239302 -0.436739 3 6 0 -0.315184 0.474158 0.459495 4 6 0 -1.780543 0.399951 -0.005344 5 6 0 -2.010199 0.912485 -1.425829 6 1 0 -3.072749 0.872693 -1.681028 7 1 0 -1.682892 1.957780 -1.484575 8 1 0 -1.457833 0.335776 -2.171492 9 6 0 -2.688408 1.110799 0.997541 10 1 0 -3.739654 1.007860 0.714902 11 1 0 -2.554243 0.714230 2.008049 12 1 0 -2.439642 2.178849 1.010206 13 17 0 -2.290747 -1.413395 0.011069 14 1 0 -0.265866 0.076228 1.477519 15 1 0 -0.068965 1.541885 0.523887 16 1 0 0.644101 0.124745 -1.468218 17 1 0 0.471308 -1.309378 -0.483750 18 6 0 3.115291 -0.846333 -0.959819 19 1 0 4.159701 -0.661304 -0.693564 20 1 0 2.943168 -1.926103 -0.903683 21 1 0 2.939683 -0.531555 -1.992572 22 6 0 2.432436 -0.502670 1.463672 23 1 0 3.500507 -0.449126 1.694385 24 1 0 1.883558 0.150654 2.144562 25 1 0 2.106126 -1.532838 1.638135 26 8 0 2.498459 1.408721 -0.057610 27 1 0 3.390208 1.611282 0.300371 28 1 0 2.465445 1.764217 -0.972645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7714558 0.5391647 0.5090091 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 376 primitive gaussians, 190 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 681.8032985865 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 2.74D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/556343/Gau-25472.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9730803. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 1787. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1788 1770. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1766. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1788 1770. Error on total polarization charges = 0.00902 SCF Done: E(RB3LYP) = -850.939430127 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0064 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 190 NBasis= 190 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 190 NOA= 45 NOB= 45 NVA= 145 NVB= 145 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=176844478. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.50D-15 1.15D-09 XBig12= 7.32D+01 3.15D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.50D-15 1.15D-09 XBig12= 4.70D+00 4.71D-01. 84 vectors produced by pass 2 Test12= 7.50D-15 1.15D-09 XBig12= 5.78D-02 2.38D-02. 84 vectors produced by pass 3 Test12= 7.50D-15 1.15D-09 XBig12= 8.01D-05 8.94D-04. 84 vectors produced by pass 4 Test12= 7.50D-15 1.15D-09 XBig12= 5.60D-08 2.43D-05. 33 vectors produced by pass 5 Test12= 7.50D-15 1.15D-09 XBig12= 3.43D-11 5.96D-07. 3 vectors produced by pass 6 Test12= 7.50D-15 1.15D-09 XBig12= 1.97D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 456 with 87 vectors. Isotropic polarizability for W= 0.000000 124.44 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53159 -19.30567 -10.31852 -10.27032 -10.21778 Alpha occ. eigenvalues -- -10.20986 -10.20977 -10.20837 -10.19007 -10.18897 Alpha occ. eigenvalues -- -9.44797 -7.21114 -7.20256 -7.20248 -1.16211 Alpha occ. eigenvalues -- -0.87661 -0.85599 -0.77979 -0.75206 -0.73342 Alpha occ. eigenvalues -- -0.70414 -0.67783 -0.65191 -0.62923 -0.55860 Alpha occ. eigenvalues -- -0.53143 -0.50709 -0.48565 -0.47606 -0.46443 Alpha occ. eigenvalues -- -0.44791 -0.44080 -0.42684 -0.41944 -0.40909 Alpha occ. eigenvalues -- -0.40386 -0.39301 -0.38605 -0.37959 -0.37415 Alpha occ. eigenvalues -- -0.35474 -0.35098 -0.34895 -0.30159 -0.29953 Alpha virt. eigenvalues -- -0.01527 0.00515 0.02825 0.07251 0.08301 Alpha virt. eigenvalues -- 0.09639 0.11274 0.12913 0.13558 0.13946 Alpha virt. eigenvalues -- 0.14205 0.14875 0.15139 0.16083 0.16725 Alpha virt. eigenvalues -- 0.17191 0.17501 0.17835 0.18568 0.19804 Alpha virt. eigenvalues -- 0.21449 0.22182 0.22809 0.23350 0.23901 Alpha virt. eigenvalues -- 0.25997 0.27127 0.37601 0.42274 0.45904 Alpha virt. eigenvalues -- 0.46478 0.47095 0.47488 0.49079 0.49921 Alpha virt. eigenvalues -- 0.51534 0.53166 0.53780 0.54697 0.57497 Alpha virt. eigenvalues -- 0.59125 0.60268 0.65221 0.65654 0.67281 Alpha virt. eigenvalues -- 0.68671 0.68809 0.70049 0.72161 0.73283 Alpha virt. eigenvalues -- 0.74841 0.76901 0.80479 0.82591 0.83442 Alpha virt. eigenvalues -- 0.84637 0.85831 0.86579 0.87371 0.87529 Alpha virt. eigenvalues -- 0.88535 0.89100 0.89242 0.90005 0.90703 Alpha virt. eigenvalues -- 0.91383 0.91641 0.92668 0.93334 0.94553 Alpha virt. eigenvalues -- 0.95783 0.96552 0.97835 0.98506 1.01129 Alpha virt. eigenvalues -- 1.01880 1.03959 1.05307 1.06436 1.12929 Alpha virt. eigenvalues -- 1.14193 1.19032 1.23330 1.33417 1.34809 Alpha virt. eigenvalues -- 1.36084 1.41542 1.43984 1.46307 1.47002 Alpha virt. eigenvalues -- 1.55658 1.58306 1.60976 1.64121 1.66463 Alpha virt. eigenvalues -- 1.69828 1.71161 1.77843 1.81146 1.85181 Alpha virt. eigenvalues -- 1.85963 1.86319 1.88183 1.90977 1.93514 Alpha virt. eigenvalues -- 1.96854 1.97953 2.02423 2.03922 2.05599 Alpha virt. eigenvalues -- 2.07494 2.08737 2.11498 2.11850 2.16892 Alpha virt. eigenvalues -- 2.18870 2.21675 2.22970 2.24078 2.24910 Alpha virt. eigenvalues -- 2.27861 2.29137 2.36026 2.37148 2.42737 Alpha virt. eigenvalues -- 2.46495 2.47760 2.50640 2.55412 2.64214 Alpha virt. eigenvalues -- 2.65303 2.68096 2.78613 2.79833 2.81715 Alpha virt. eigenvalues -- 3.66947 4.08884 4.18000 4.26872 4.27730 Alpha virt. eigenvalues -- 4.29211 4.29751 4.43665 4.53276 4.62832 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.814100 0.370157 -0.029342 0.003469 0.000076 0.000000 2 C 0.370157 5.126348 0.350638 -0.030864 -0.005260 0.000138 3 C -0.029342 0.350638 5.104073 0.354750 -0.055555 0.004917 4 C 0.003469 -0.030864 0.354750 4.993860 0.361346 -0.030271 5 C 0.000076 -0.005260 -0.055555 0.361346 5.160573 0.373842 6 H 0.000000 0.000138 0.004917 -0.030271 0.373842 0.532578 7 H -0.000043 -0.000341 -0.002994 -0.027964 0.363807 -0.025951 8 H -0.000003 0.001293 -0.005578 -0.028780 0.372542 -0.026719 9 C -0.000077 0.004049 -0.056610 0.368301 -0.058555 -0.004935 10 H 0.000001 -0.000128 0.004862 -0.029365 -0.004285 0.004102 11 H -0.000000 0.000015 -0.004913 -0.030271 0.005138 0.000004 12 H -0.000005 -0.000010 -0.003673 -0.027428 -0.003446 -0.000044 13 Cl -0.000022 -0.009875 -0.066781 0.240903 -0.070124 -0.001089 14 H -0.006437 -0.035190 0.373280 -0.034164 0.005285 -0.000142 15 H -0.006105 -0.036674 0.367646 -0.030970 -0.004008 -0.000060 16 H -0.029639 0.366250 -0.037885 -0.005160 0.004140 -0.000110 17 H -0.031531 0.369753 -0.031148 -0.004765 -0.000448 -0.000021 18 C 0.394407 -0.066523 0.003911 -0.000086 -0.000001 -0.000000 19 H -0.023937 0.004665 -0.000126 0.000001 0.000000 0.000000 20 H -0.024801 -0.001962 -0.000020 -0.000001 0.000000 0.000000 21 H -0.025007 -0.005574 0.000016 -0.000003 -0.000003 0.000000 22 C 0.382821 -0.058833 -0.005026 0.000129 -0.000001 0.000000 23 H -0.026068 0.004694 0.000113 -0.000001 0.000000 -0.000000 24 H -0.023879 -0.006960 0.002438 -0.000026 -0.000001 -0.000000 25 H -0.026498 -0.002577 -0.000313 -0.000030 0.000000 -0.000000 26 O 0.090072 -0.043791 -0.001763 0.000015 -0.000001 -0.000000 27 H -0.005318 0.003533 0.000009 0.000003 0.000000 0.000000 28 H -0.005432 -0.001026 0.000063 -0.000021 0.000003 -0.000000 7 8 9 10 11 12 1 C -0.000043 -0.000003 -0.000077 0.000001 -0.000000 -0.000005 2 C -0.000341 0.001293 0.004049 -0.000128 0.000015 -0.000010 3 C -0.002994 -0.005578 -0.056610 0.004862 -0.004913 -0.003673 4 C -0.027964 -0.028780 0.368301 -0.029365 -0.030271 -0.027428 5 C 0.363807 0.372542 -0.058555 -0.004285 0.005138 -0.003446 6 H -0.025951 -0.026719 -0.004935 0.004102 0.000004 -0.000044 7 H 0.539298 -0.026755 -0.003027 -0.000018 -0.000063 0.001928 8 H -0.026755 0.532876 0.004871 -0.000034 -0.000167 -0.000037 9 C -0.003027 0.004871 5.150898 0.371952 0.372593 0.363392 10 H -0.000018 -0.000034 0.371952 0.534968 -0.026518 -0.026044 11 H -0.000063 -0.000167 0.372593 -0.026518 0.536703 -0.026477 12 H 0.001928 -0.000037 0.363392 -0.026044 -0.026477 0.541113 13 Cl 0.005192 -0.001561 -0.068063 -0.001327 -0.001465 0.005301 14 H -0.000024 -0.000073 -0.004267 -0.000044 0.004775 -0.000066 15 H 0.002200 0.000087 -0.002994 -0.000034 -0.000105 0.002736 16 H 0.000270 0.002584 0.000044 0.000001 0.000000 0.000002 17 H 0.000012 0.000518 0.000159 0.000002 0.000001 -0.000009 18 C 0.000000 0.000006 0.000001 -0.000000 0.000000 -0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 21 H -0.000000 -0.000006 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 -0.000002 -0.000005 0.000000 -0.000004 0.000000 23 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 24 H 0.000000 -0.000000 0.000006 -0.000000 -0.000003 0.000000 25 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 26 O 0.000000 -0.000001 0.000000 0.000000 0.000000 -0.000001 27 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 28 H 0.000013 -0.000005 -0.000000 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000022 -0.006437 -0.006105 -0.029639 -0.031531 0.394407 2 C -0.009875 -0.035190 -0.036674 0.366250 0.369753 -0.066523 3 C -0.066781 0.373280 0.367646 -0.037885 -0.031148 0.003911 4 C 0.240903 -0.034164 -0.030970 -0.005160 -0.004765 -0.000086 5 C -0.070124 0.005285 -0.004008 0.004140 -0.000448 -0.000001 6 H -0.001089 -0.000142 -0.000060 -0.000110 -0.000021 -0.000000 7 H 0.005192 -0.000024 0.002200 0.000270 0.000012 0.000000 8 H -0.001561 -0.000073 0.000087 0.002584 0.000518 0.000006 9 C -0.068063 -0.004267 -0.002994 0.000044 0.000159 0.000001 10 H -0.001327 -0.000044 -0.000034 0.000001 0.000002 -0.000000 11 H -0.001465 0.004775 -0.000105 0.000000 0.000001 0.000000 12 H 0.005301 -0.000066 0.002736 0.000002 -0.000009 -0.000000 13 Cl 17.119178 -0.001484 0.005135 0.000116 0.011225 0.000001 14 H -0.001484 0.545034 -0.030483 0.004403 -0.003818 -0.000001 15 H 0.005135 -0.030483 0.545919 -0.003078 0.004370 0.000163 16 H 0.000116 0.004403 -0.003078 0.536072 -0.026016 -0.005508 17 H 0.011225 -0.003818 0.004370 -0.026016 0.503060 -0.000838 18 C 0.000001 -0.000001 0.000163 -0.005508 -0.000838 5.156748 19 H -0.000000 0.000001 0.000003 -0.000065 0.000019 0.365379 20 H -0.000004 -0.000003 -0.000005 0.000051 0.001488 0.364516 21 H 0.000001 0.000003 -0.000007 0.004582 -0.000064 0.367156 22 C -0.000010 0.003979 -0.000816 0.005027 -0.003560 -0.067360 23 H -0.000000 0.000009 -0.000031 -0.000125 -0.000047 -0.005902 24 H 0.000000 0.001903 0.000803 -0.000062 0.000184 0.004503 25 H 0.000046 0.000222 0.000069 0.000032 0.001636 -0.001199 26 O -0.000005 -0.000050 0.005290 -0.002451 0.002523 -0.039369 27 H 0.000000 -0.000018 -0.000067 -0.000086 -0.000098 0.000431 28 H 0.000001 0.000017 -0.000015 0.002777 -0.000107 0.000493 19 20 21 22 23 24 1 C -0.023937 -0.024801 -0.025007 0.382821 -0.026068 -0.023879 2 C 0.004665 -0.001962 -0.005574 -0.058833 0.004694 -0.006960 3 C -0.000126 -0.000020 0.000016 -0.005026 0.000113 0.002438 4 C 0.000001 -0.000001 -0.000003 0.000129 -0.000001 -0.000026 5 C 0.000000 0.000000 -0.000003 -0.000001 0.000000 -0.000001 6 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 H -0.000000 0.000000 -0.000006 -0.000002 0.000000 -0.000000 9 C -0.000000 -0.000000 0.000000 -0.000005 -0.000000 0.000006 10 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 11 H 0.000000 0.000000 0.000000 -0.000004 0.000000 -0.000003 12 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 13 Cl -0.000000 -0.000004 0.000001 -0.000010 -0.000000 0.000000 14 H 0.000001 -0.000003 0.000003 0.003979 0.000009 0.001903 15 H 0.000003 -0.000005 -0.000007 -0.000816 -0.000031 0.000803 16 H -0.000065 0.000051 0.004582 0.005027 -0.000125 -0.000062 17 H 0.000019 0.001488 -0.000064 -0.003560 -0.000047 0.000184 18 C 0.365379 0.364516 0.367156 -0.067360 -0.005902 0.004503 19 H 0.507515 -0.020502 -0.025775 -0.005186 0.003887 -0.000054 20 H -0.020502 0.490638 -0.021060 -0.002042 0.000122 -0.000021 21 H -0.025775 -0.021060 0.507325 0.004816 0.000005 -0.000151 22 C -0.005186 -0.002042 0.004816 5.163321 0.367591 0.367666 23 H 0.003887 0.000122 0.000005 0.367591 0.508093 -0.026220 24 H -0.000054 -0.000021 -0.000151 0.367666 -0.026220 0.497006 25 H 0.000021 0.000940 -0.000037 0.371401 -0.020985 -0.019997 26 O -0.001493 0.002838 -0.001801 -0.041567 -0.001539 -0.001323 27 H 0.002183 -0.000087 -0.000194 -0.001207 0.002812 -0.000133 28 H -0.000142 -0.000084 0.002455 0.003443 -0.000081 0.000005 25 26 27 28 1 C -0.026498 0.090072 -0.005318 -0.005432 2 C -0.002577 -0.043791 0.003533 -0.001026 3 C -0.000313 -0.001763 0.000009 0.000063 4 C -0.000030 0.000015 0.000003 -0.000021 5 C 0.000000 -0.000001 0.000000 0.000003 6 H -0.000000 -0.000000 0.000000 -0.000000 7 H -0.000000 0.000000 -0.000000 0.000013 8 H 0.000000 -0.000001 0.000000 -0.000005 9 C 0.000000 0.000000 -0.000000 -0.000000 10 H -0.000000 0.000000 0.000000 -0.000000 11 H 0.000000 0.000000 -0.000000 0.000000 12 H 0.000000 -0.000001 -0.000000 0.000000 13 Cl 0.000046 -0.000005 0.000000 0.000001 14 H 0.000222 -0.000050 -0.000018 0.000017 15 H 0.000069 0.005290 -0.000067 -0.000015 16 H 0.000032 -0.002451 -0.000086 0.002777 17 H 0.001636 0.002523 -0.000098 -0.000107 18 C -0.001199 -0.039369 0.000431 0.000493 19 H 0.000021 -0.001493 0.002183 -0.000142 20 H 0.000940 0.002838 -0.000087 -0.000084 21 H -0.000037 -0.001801 -0.000194 0.002455 22 C 0.371401 -0.041567 -0.001207 0.003443 23 H -0.020985 -0.001539 0.002812 -0.000081 24 H -0.019997 -0.001323 -0.000133 0.000005 25 H 0.481694 0.002533 -0.000141 -0.000108 26 O 0.002533 8.166592 0.243627 0.243090 27 H -0.000141 0.243627 0.252676 -0.009727 28 H -0.000108 0.243090 -0.009727 0.253201 Mulliken charges: 1 1 C 0.209040 2 C -0.295945 3 C -0.264990 4 C -0.042607 5 C -0.445067 6 H 0.173760 7 H 0.174461 8 H 0.174943 9 C -0.437733 10 H 0.171909 11 H 0.170758 12 H 0.172768 13 Cl -0.165288 14 H 0.177352 15 H 0.181031 16 H 0.183830 17 H 0.207521 18 C -0.470927 19 H 0.193604 20 H 0.209998 21 H 0.193321 22 C -0.484578 23 H 0.193673 24 H 0.204314 25 H 0.213291 26 O -0.621428 27 H 0.511803 28 H 0.511187 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.209040 2 C 0.095406 3 C 0.093393 4 C -0.042607 5 C 0.078098 9 C 0.077702 13 Cl -0.165288 18 C 0.125996 22 C 0.126700 26 O 0.401561 APT charges: 1 1 C 0.921445 2 C -0.030682 3 C 0.012443 4 C 0.744917 5 C -0.034916 6 H -0.000965 7 H -0.007863 8 H 0.001180 9 C -0.017704 10 H -0.008230 11 H -0.003926 12 H -0.008667 13 Cl -0.612905 14 H -0.016377 15 H -0.018822 16 H -0.016324 17 H 0.041970 18 C -0.089198 19 H 0.004503 20 H 0.052429 21 H 0.012999 22 C -0.094503 23 H 0.011637 24 H 0.032432 25 H 0.058626 26 O -0.783455 27 H 0.425672 28 H 0.424284 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.921445 2 C -0.005036 3 C -0.022756 4 C 0.744917 5 C -0.042563 9 C -0.038526 13 Cl -0.612905 18 C -0.019268 22 C 0.008191 26 O 0.066501 Electronic spatial extent (au): = 2398.5067 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 13.3075 Y= 6.0310 Z= -1.2105 Tot= 14.6604 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7152 YY= -60.2209 ZZ= -62.7591 XY= 3.8834 XZ= -2.0814 YZ= -2.7138 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.8498 YY= -8.6558 ZZ= -11.1940 XY= 3.8834 XZ= -2.0814 YZ= -2.7138 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 145.3729 YYY= 20.0925 ZZZ= -2.0560 XYY= 37.3427 XXY= 53.4306 XXZ= -3.9202 XZZ= 16.4672 YZZ= 5.9875 YYZ= -5.4208 XYZ= -5.0337 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1731.8248 YYYY= -447.6410 ZZZZ= -402.2664 XXXY= 118.0387 XXXZ= 4.2573 YYYX= 60.7374 YYYZ= -12.1489 ZZZX= -7.2711 ZZZY= -6.9570 XXYY= -360.5436 XXZZ= -396.2719 YYZZ= -145.1648 XXYZ= -8.3724 YYXZ= -12.2226 ZZXY= 14.5072 N-N= 6.818032985865D+02 E-N=-3.348555926063D+03 KE= 8.455658317091D+02 Exact polarizability: 128.162 4.431 131.915 -0.031 -1.282 113.254 Approx polarizability: 129.316 8.681 150.868 1.114 -1.548 122.516 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- 0.0008 0.0030 0.0032 5.6041 12.6289 17.9268 Low frequencies --- 46.6137 71.4735 123.5435 Diagonal vibrational polarizability: 32.9812122 50.2799860 25.1343503 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 -- 42.7573 71.2066 123.4912 Red. masses -- 3.5297 3.5238 2.8704 Frc consts -- 0.0038 0.0105 0.0258 IR Inten -- 0.1731 1.2402 3.9590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.03 0.00 0.01 -0.02 -0.02 0.03 2 6 0.00 0.11 -0.08 -0.02 0.12 -0.04 -0.06 -0.02 0.16 3 6 -0.00 0.08 -0.07 -0.02 0.13 -0.05 -0.04 0.09 0.09 4 6 -0.01 0.01 -0.04 -0.03 0.03 0.01 -0.01 0.03 0.00 5 6 -0.05 -0.12 -0.08 -0.13 0.06 0.04 0.07 0.01 -0.02 6 1 -0.05 -0.17 -0.06 -0.13 -0.06 0.06 0.10 -0.04 -0.10 7 1 -0.07 -0.12 -0.18 -0.26 0.10 0.08 0.03 0.02 -0.01 8 1 -0.05 -0.18 -0.04 -0.07 0.16 0.00 0.15 0.03 0.02 9 6 -0.01 0.06 -0.09 -0.05 -0.10 0.07 -0.14 0.00 -0.09 10 1 -0.02 0.00 -0.05 -0.05 -0.16 0.10 -0.10 -0.05 -0.20 11 1 0.02 0.16 -0.05 0.01 -0.14 0.05 -0.22 0.02 -0.07 12 1 -0.05 0.07 -0.19 -0.13 -0.08 0.13 -0.19 0.01 -0.08 13 17 0.05 -0.01 0.12 0.14 -0.02 -0.04 0.09 0.00 -0.01 14 1 0.03 0.10 -0.06 0.03 0.18 -0.03 -0.07 0.18 0.13 15 1 -0.04 0.09 -0.09 -0.06 0.15 -0.10 -0.03 0.10 -0.00 16 1 0.06 0.20 -0.05 0.03 0.15 -0.04 -0.10 -0.13 0.12 17 1 -0.04 0.12 -0.18 -0.08 0.14 -0.09 -0.08 -0.02 0.29 18 6 -0.00 0.09 -0.07 -0.08 -0.15 0.07 -0.15 -0.02 -0.10 19 1 -0.00 0.02 -0.01 -0.06 -0.27 0.10 -0.11 -0.14 -0.17 20 1 -0.04 0.08 -0.21 -0.20 -0.13 0.11 -0.24 -0.01 -0.17 21 1 0.05 0.22 -0.04 -0.00 -0.18 0.05 -0.21 0.07 -0.06 22 6 -0.08 -0.20 -0.06 -0.13 0.04 0.03 0.15 -0.04 -0.01 23 1 -0.09 -0.32 -0.01 -0.12 -0.12 0.06 0.16 0.13 -0.10 24 1 -0.05 -0.24 0.01 -0.03 0.18 -0.02 0.08 -0.17 0.06 25 1 -0.18 -0.19 -0.20 -0.30 0.11 0.09 0.35 -0.11 -0.04 26 8 0.05 -0.00 0.18 0.14 -0.04 -0.05 -0.02 -0.03 0.01 27 1 0.07 -0.07 0.18 0.19 -0.13 -0.11 0.02 -0.04 -0.09 28 1 0.05 0.11 0.22 0.12 -0.05 -0.06 -0.13 -0.01 0.02 4 5 6 A A A Frequencies -- 139.5874 186.8971 217.0642 Red. masses -- 2.7018 2.1550 1.2817 Frc consts -- 0.0310 0.0444 0.0356 IR Inten -- 3.4706 3.2659 3.9629 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.01 -0.06 -0.02 -0.03 0.03 -0.01 0.02 2 6 0.01 0.15 -0.00 -0.04 -0.01 -0.02 0.02 -0.00 0.04 3 6 -0.03 -0.08 0.13 0.01 -0.04 0.06 -0.01 0.04 -0.01 4 6 -0.01 -0.04 0.03 0.04 0.01 0.02 -0.02 0.00 -0.01 5 6 0.12 -0.05 0.01 0.13 0.03 0.02 -0.06 -0.01 -0.01 6 1 0.13 0.08 -0.04 0.13 0.16 -0.01 -0.05 -0.15 -0.02 7 1 0.26 -0.10 -0.01 0.26 -0.01 0.03 -0.20 0.03 0.01 8 1 0.07 -0.15 0.05 0.08 -0.03 0.03 0.02 0.07 -0.00 9 6 -0.07 -0.01 -0.05 0.00 0.02 -0.02 -0.04 -0.01 -0.01 10 1 -0.05 -0.04 -0.11 0.01 0.00 -0.05 -0.03 0.01 -0.04 11 1 -0.13 0.03 -0.03 -0.02 0.05 -0.01 -0.07 -0.04 -0.02 12 1 -0.09 -0.01 -0.08 -0.01 0.03 -0.04 -0.02 -0.02 0.03 13 17 -0.08 -0.03 0.00 0.09 0.00 0.02 -0.03 0.01 -0.01 14 1 -0.05 -0.29 0.05 0.00 -0.13 0.02 -0.00 0.12 0.02 15 1 -0.07 -0.08 0.35 0.06 -0.06 0.14 -0.03 0.05 -0.09 16 1 0.01 0.36 0.07 -0.06 0.06 0.00 0.02 -0.05 0.02 17 1 0.04 0.16 -0.24 -0.06 -0.00 -0.09 0.01 -0.01 0.08 18 6 -0.07 -0.03 -0.04 -0.03 0.01 -0.01 0.03 0.02 -0.02 19 1 -0.04 -0.10 -0.09 -0.04 0.28 -0.16 0.02 0.40 -0.27 20 1 -0.14 -0.02 -0.01 0.22 -0.02 0.21 0.37 -0.02 0.30 21 1 -0.09 -0.04 -0.04 -0.21 -0.21 -0.05 -0.27 -0.29 -0.06 22 6 0.01 0.05 -0.02 -0.13 -0.02 -0.02 0.07 -0.03 0.00 23 1 0.03 -0.12 -0.05 -0.11 -0.34 -0.03 0.10 -0.28 -0.08 24 1 0.14 0.18 -0.03 0.08 0.18 -0.05 0.28 0.12 0.03 25 1 -0.17 0.12 0.03 -0.46 0.09 0.05 -0.17 0.06 0.06 26 8 0.17 0.03 -0.02 -0.13 -0.00 -0.04 0.04 -0.01 0.01 27 1 0.22 -0.07 -0.10 -0.19 0.07 0.08 0.03 -0.01 0.05 28 1 0.12 0.06 -0.01 -0.02 -0.05 -0.06 0.09 -0.03 0.00 7 8 9 A A A Frequencies -- 251.0697 255.4752 273.1703 Red. masses -- 1.0911 1.1970 2.0354 Frc consts -- 0.0405 0.0460 0.0895 IR Inten -- 1.1531 0.8714 1.0032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.03 0.02 0.03 2 6 -0.00 0.03 -0.02 -0.00 -0.02 0.03 -0.01 0.05 0.01 3 6 -0.01 -0.01 0.01 0.00 0.02 -0.01 -0.00 -0.02 0.02 4 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.00 5 6 -0.01 0.02 0.01 -0.04 -0.03 -0.01 -0.03 -0.11 -0.03 6 1 -0.03 0.19 0.06 -0.08 0.24 0.13 -0.04 -0.24 -0.00 7 1 0.15 -0.03 -0.02 0.25 -0.12 -0.13 -0.14 -0.08 -0.12 8 1 -0.14 -0.07 -0.01 -0.29 -0.24 -0.03 0.00 -0.11 0.01 9 6 -0.03 -0.00 -0.00 0.05 0.02 0.02 0.16 0.09 0.05 10 1 -0.04 -0.20 0.10 0.01 -0.27 0.27 0.13 0.38 0.05 11 1 0.12 0.15 0.04 0.35 0.29 0.09 0.08 -0.03 0.01 12 1 -0.20 0.04 -0.17 -0.18 0.08 -0.28 0.44 0.02 0.14 13 17 0.01 0.00 0.00 0.00 -0.01 -0.04 0.02 -0.02 -0.05 14 1 -0.03 -0.06 -0.01 0.01 0.06 0.01 -0.02 -0.08 -0.00 15 1 -0.01 -0.01 0.07 -0.01 0.02 -0.05 -0.01 -0.03 0.08 16 1 0.01 0.09 -0.00 -0.01 -0.07 0.01 0.01 0.12 0.03 17 1 -0.02 0.04 -0.09 0.00 -0.02 0.09 -0.01 0.05 -0.08 18 6 0.03 -0.01 0.03 -0.04 0.00 -0.01 -0.14 -0.03 -0.03 19 1 0.02 0.24 -0.11 -0.03 -0.07 -0.02 -0.10 0.08 -0.25 20 1 0.25 -0.04 0.25 -0.10 0.01 -0.06 -0.05 -0.03 0.16 21 1 -0.13 -0.24 -0.01 -0.03 0.05 0.00 -0.35 -0.19 -0.04 22 6 -0.01 -0.02 -0.01 0.04 0.02 0.02 -0.01 0.03 0.03 23 1 -0.05 0.32 0.09 0.07 -0.17 -0.06 -0.02 0.21 0.05 24 1 -0.29 -0.28 0.01 0.21 0.16 0.02 -0.13 -0.07 0.03 25 1 0.35 -0.16 -0.14 -0.14 0.09 0.10 0.17 -0.03 0.00 26 8 0.02 -0.01 -0.01 -0.01 0.01 0.03 -0.01 0.02 0.06 27 1 0.04 -0.03 -0.05 -0.01 0.01 0.03 0.03 -0.02 -0.03 28 1 0.00 -0.02 -0.02 -0.01 0.02 0.03 -0.09 0.06 0.07 10 11 12 A A A Frequencies -- 285.9186 305.7903 312.2771 Red. masses -- 1.1592 1.4635 2.0180 Frc consts -- 0.0558 0.0806 0.1159 IR Inten -- 0.9324 45.7396 1.1639 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 2 6 -0.01 -0.00 0.01 0.02 0.08 -0.04 0.01 0.03 -0.00 3 6 0.00 0.07 -0.04 0.00 0.02 -0.01 0.05 0.11 -0.05 4 6 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.05 -0.01 -0.00 5 6 0.03 -0.01 -0.02 -0.02 -0.01 -0.01 0.16 -0.04 -0.02 6 1 -0.01 0.39 0.09 -0.03 0.04 0.03 0.22 -0.25 -0.22 7 1 0.44 -0.14 -0.12 0.04 -0.03 -0.05 -0.03 0.02 0.04 8 1 -0.26 -0.27 -0.03 -0.07 -0.07 -0.01 0.41 0.07 0.07 9 6 -0.00 -0.06 0.03 -0.01 -0.02 0.00 0.05 -0.12 0.06 10 1 0.02 0.19 -0.13 -0.01 0.03 -0.04 0.03 -0.37 0.24 11 1 -0.20 -0.32 -0.05 -0.07 -0.08 -0.02 0.29 -0.06 0.06 12 1 0.19 -0.11 0.31 0.02 -0.03 0.08 -0.18 -0.07 -0.01 13 17 -0.01 -0.00 0.01 -0.00 0.01 0.00 -0.07 0.02 0.01 14 1 0.04 0.19 0.00 0.02 -0.02 -0.02 0.12 0.27 0.01 15 1 -0.03 0.08 -0.17 -0.02 0.02 0.03 -0.02 0.13 -0.23 16 1 -0.01 -0.07 -0.02 0.08 0.21 0.00 0.03 -0.03 -0.02 17 1 -0.01 -0.00 0.09 -0.03 0.09 -0.18 -0.03 0.04 0.06 18 6 -0.01 0.01 -0.00 -0.01 -0.08 0.05 -0.06 -0.02 -0.02 19 1 -0.01 0.06 -0.04 -0.00 -0.17 0.08 -0.04 0.00 -0.11 20 1 0.04 0.01 0.03 -0.12 -0.07 0.10 -0.05 -0.01 0.05 21 1 -0.04 -0.02 -0.01 0.05 -0.14 0.02 -0.14 -0.07 -0.02 22 6 -0.02 -0.00 0.00 0.10 -0.02 -0.02 -0.05 -0.00 0.00 23 1 -0.02 0.01 0.02 0.13 -0.03 -0.12 -0.06 0.07 0.06 24 1 -0.04 -0.02 0.00 0.15 -0.06 0.06 -0.13 -0.07 0.00 25 1 0.00 -0.01 -0.01 0.13 -0.04 -0.03 0.02 -0.03 -0.05 26 8 0.02 0.00 0.01 -0.09 0.02 -0.01 -0.03 0.02 0.01 27 1 0.05 -0.03 -0.05 -0.36 0.25 0.54 -0.06 0.05 0.06 28 1 -0.03 0.01 0.01 0.41 -0.10 -0.08 0.02 0.00 -0.00 13 14 15 A A A Frequencies -- 326.5755 350.1274 361.6642 Red. masses -- 3.0256 1.5670 2.7571 Frc consts -- 0.1901 0.1132 0.2125 IR Inten -- 2.8456 46.0947 15.5203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.02 0.01 0.01 0.00 0.02 -0.03 -0.01 2 6 0.03 -0.03 -0.08 -0.00 -0.04 0.05 0.01 -0.07 -0.00 3 6 -0.01 -0.08 -0.11 -0.01 0.01 -0.00 0.00 -0.10 0.02 4 6 0.00 -0.02 -0.11 -0.00 -0.01 0.00 0.01 0.01 -0.02 5 6 -0.00 0.20 -0.04 0.00 0.05 0.03 -0.05 -0.09 -0.06 6 1 -0.00 0.31 -0.05 0.00 0.09 0.02 -0.07 -0.14 0.01 7 1 0.03 0.21 0.20 0.02 0.05 0.10 -0.06 -0.10 -0.22 8 1 -0.01 0.36 -0.17 0.00 0.10 -0.01 -0.10 -0.19 -0.02 9 6 0.04 -0.06 -0.07 0.02 0.06 -0.02 -0.05 -0.12 0.03 10 1 0.03 -0.08 -0.03 0.02 0.09 -0.01 -0.03 -0.22 0.01 11 1 0.08 -0.08 -0.09 0.01 0.12 0.00 -0.02 -0.24 -0.02 12 1 0.00 -0.05 -0.05 0.07 0.05 -0.09 -0.17 -0.10 0.16 13 17 -0.00 -0.04 0.09 -0.01 -0.07 0.00 0.04 0.15 0.01 14 1 -0.03 -0.14 -0.13 -0.02 0.10 0.03 -0.08 -0.24 -0.03 15 1 0.01 -0.09 -0.04 -0.01 0.02 -0.09 0.09 -0.13 0.18 16 1 0.10 0.02 -0.07 -0.04 -0.15 0.02 0.00 -0.05 0.01 17 1 0.06 -0.03 -0.15 0.03 -0.06 0.18 0.05 -0.08 -0.02 18 6 -0.10 -0.05 -0.05 -0.03 0.05 -0.06 -0.02 0.03 -0.09 19 1 -0.06 -0.05 -0.22 -0.02 0.05 -0.12 -0.00 0.04 -0.17 20 1 -0.11 -0.05 0.06 -0.02 0.05 -0.13 0.01 0.02 -0.18 21 1 -0.26 -0.13 -0.04 -0.10 0.10 -0.04 -0.11 0.11 -0.06 22 6 0.07 0.10 0.03 -0.07 0.02 0.02 -0.04 0.09 0.04 23 1 0.08 0.14 -0.04 -0.10 0.10 0.15 -0.06 0.20 0.12 24 1 0.11 0.20 -0.02 -0.20 -0.03 -0.03 -0.14 0.15 -0.09 25 1 0.09 0.12 0.20 -0.02 -0.01 -0.02 0.01 0.10 0.15 26 8 -0.01 0.00 0.14 0.08 -0.00 -0.04 0.04 -0.06 0.04 27 1 0.04 -0.07 0.03 -0.15 0.07 0.49 -0.09 -0.04 0.34 28 1 -0.14 0.13 0.19 0.61 -0.15 -0.11 0.32 -0.07 0.02 16 17 18 A A A Frequencies -- 397.6599 422.9652 439.5151 Red. masses -- 2.9023 2.6684 2.5694 Frc consts -- 0.2704 0.2813 0.2924 IR Inten -- 8.5647 3.5199 5.2385 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.08 0.05 0.03 -0.06 0.09 -0.02 0.07 2 6 -0.01 0.00 -0.10 0.05 -0.09 0.01 0.12 0.08 0.02 3 6 0.05 0.07 -0.03 0.08 -0.03 0.00 0.12 0.05 0.03 4 6 -0.00 0.01 0.12 0.05 -0.03 0.05 0.11 -0.02 0.01 5 6 0.04 -0.06 0.12 -0.04 -0.03 0.09 -0.08 0.01 0.06 6 1 0.06 -0.08 0.06 -0.07 -0.03 0.20 -0.13 0.02 0.29 7 1 0.04 -0.06 0.07 -0.06 -0.02 0.06 -0.10 0.02 0.05 8 1 0.08 -0.10 0.17 -0.12 -0.02 0.02 -0.23 0.05 -0.08 9 6 -0.09 0.09 0.01 -0.05 -0.00 -0.06 0.01 -0.04 -0.11 10 1 -0.06 0.09 -0.12 -0.00 -0.05 -0.22 0.06 -0.09 -0.27 11 1 -0.23 0.19 0.07 -0.19 0.07 -0.02 -0.14 0.01 -0.07 12 1 -0.07 0.09 -0.07 -0.09 0.01 -0.11 -0.04 -0.02 -0.12 13 17 -0.01 -0.03 -0.04 -0.01 0.03 -0.01 -0.04 -0.00 -0.00 14 1 0.20 0.20 0.01 0.11 0.04 0.03 0.12 0.06 0.04 15 1 0.02 0.09 -0.19 0.09 -0.03 -0.09 0.06 0.07 0.03 16 1 0.01 0.06 -0.08 -0.06 -0.28 -0.04 0.18 0.23 0.07 17 1 -0.09 0.02 -0.14 0.15 -0.13 0.23 0.02 0.11 -0.15 18 6 0.07 -0.04 -0.06 -0.02 -0.13 -0.02 -0.02 0.02 -0.08 19 1 0.05 0.03 -0.03 0.02 -0.24 -0.11 0.03 -0.04 -0.24 20 1 0.14 -0.05 -0.05 -0.17 -0.10 0.21 -0.05 0.02 -0.20 21 1 0.09 -0.05 -0.07 -0.05 -0.31 -0.06 -0.18 0.15 -0.01 22 6 0.01 0.15 -0.04 -0.07 -0.02 -0.07 -0.04 -0.02 0.13 23 1 0.01 0.31 -0.05 -0.10 -0.05 0.07 -0.08 -0.02 0.27 24 1 -0.03 0.29 -0.19 -0.16 -0.07 -0.09 -0.13 -0.02 0.04 25 1 0.10 0.17 0.23 -0.10 -0.03 -0.19 -0.08 -0.02 0.08 26 8 -0.04 -0.13 0.13 0.02 0.21 0.07 -0.09 -0.07 -0.07 27 1 -0.05 -0.18 0.19 0.04 0.19 0.02 -0.10 0.13 -0.16 28 1 -0.05 0.08 0.21 -0.03 0.27 0.10 -0.26 -0.14 -0.09 19 20 21 A A A Frequencies -- 478.5963 498.5194 517.6506 Red. masses -- 3.2193 3.5516 2.9601 Frc consts -- 0.4345 0.5200 0.4673 IR Inten -- 63.2606 5.1277 100.3126 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.09 -0.12 -0.07 0.25 -0.02 0.16 0.22 0.02 2 6 -0.02 0.07 0.15 -0.03 -0.01 -0.03 0.13 -0.02 -0.01 3 6 0.00 0.07 0.17 0.03 -0.04 -0.03 -0.04 -0.06 -0.08 4 6 0.07 0.07 -0.08 0.06 -0.16 0.03 -0.11 0.06 0.02 5 6 -0.05 0.04 -0.11 -0.00 -0.03 0.11 0.03 -0.00 -0.03 6 1 -0.08 0.00 0.04 -0.03 0.00 0.21 0.07 0.02 -0.22 7 1 -0.10 0.06 -0.16 -0.03 -0.01 0.24 0.09 -0.02 -0.07 8 1 -0.12 0.06 -0.17 -0.07 0.09 -0.03 0.14 -0.09 0.12 9 6 0.09 -0.05 -0.03 0.06 -0.05 -0.11 -0.10 0.08 0.11 10 1 0.07 -0.07 0.04 0.08 -0.04 -0.20 -0.12 0.10 0.16 11 1 0.18 -0.14 -0.08 -0.06 0.07 -0.05 -0.06 0.04 0.09 12 1 0.05 -0.04 0.06 0.10 -0.06 -0.22 -0.09 0.08 0.14 13 17 -0.03 -0.04 0.02 0.01 0.07 -0.00 0.02 -0.02 -0.00 14 1 -0.18 -0.03 0.13 0.14 0.06 0.00 -0.05 -0.10 -0.10 15 1 -0.01 0.07 0.30 -0.05 -0.01 -0.15 -0.02 -0.06 -0.01 16 1 -0.24 -0.05 0.12 -0.13 -0.13 -0.07 0.12 -0.14 -0.06 17 1 -0.02 0.06 0.31 0.12 -0.04 0.12 0.32 -0.05 0.10 18 6 0.10 -0.08 -0.02 -0.11 0.09 0.13 -0.01 -0.02 -0.03 19 1 0.08 -0.09 0.06 -0.11 0.07 0.18 0.08 -0.21 -0.24 20 1 0.04 -0.06 0.12 -0.17 0.12 0.26 -0.23 0.02 0.11 21 1 0.22 -0.19 -0.08 -0.00 -0.03 0.07 -0.11 -0.10 -0.04 22 6 -0.06 0.06 -0.14 0.02 0.01 -0.09 -0.01 -0.02 0.02 23 1 -0.08 0.04 -0.01 0.06 -0.06 -0.23 -0.05 -0.16 0.22 24 1 -0.11 0.08 -0.21 0.14 -0.11 0.14 -0.07 -0.09 0.06 25 1 -0.10 0.07 -0.16 0.05 -0.02 -0.25 -0.15 -0.01 -0.23 26 8 -0.05 -0.11 0.06 0.02 -0.17 0.00 -0.04 -0.11 -0.01 27 1 -0.09 -0.04 0.14 0.01 -0.26 0.09 -0.09 0.12 -0.00 28 1 -0.12 0.10 0.14 0.07 -0.10 0.02 -0.22 -0.05 0.02 22 23 24 A A A Frequencies -- 549.7888 767.8507 792.8813 Red. masses -- 3.0137 1.3698 1.2085 Frc consts -- 0.5367 0.4758 0.4476 IR Inten -- 50.4768 4.8791 320.1289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.01 -0.01 0.00 -0.00 -0.00 -0.03 0.00 2 6 -0.01 -0.07 -0.08 -0.02 0.08 -0.06 -0.02 -0.00 -0.00 3 6 0.15 -0.01 -0.00 -0.02 0.07 -0.05 -0.01 -0.00 -0.01 4 6 0.15 0.26 0.03 -0.01 0.01 -0.01 0.00 0.01 0.00 5 6 -0.02 0.01 -0.05 0.01 -0.03 0.07 0.00 -0.00 0.01 6 1 -0.05 -0.15 0.12 0.02 -0.00 0.02 0.00 -0.01 0.02 7 1 -0.12 0.03 -0.35 0.04 -0.04 0.10 0.00 -0.00 0.00 8 1 -0.08 -0.13 0.02 0.04 -0.02 0.09 0.00 -0.01 0.02 9 6 -0.05 0.02 0.03 0.02 -0.02 -0.03 0.01 -0.00 -0.01 10 1 0.01 -0.19 -0.14 0.02 -0.00 -0.03 0.01 -0.01 -0.01 11 1 -0.11 -0.11 -0.02 0.02 -0.02 -0.03 0.00 -0.01 -0.01 12 1 -0.30 0.08 0.22 0.04 -0.02 -0.03 -0.00 0.00 0.00 13 17 -0.03 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.11 -0.20 -0.08 -0.05 -0.40 -0.24 -0.01 -0.02 -0.02 15 1 0.37 -0.07 0.19 -0.07 0.04 0.45 0.00 -0.01 0.01 16 1 -0.01 -0.13 -0.10 -0.05 -0.42 -0.23 -0.02 -0.03 -0.01 17 1 0.01 -0.08 0.02 -0.07 0.06 0.47 -0.01 -0.01 0.04 18 6 -0.09 0.07 0.08 0.03 -0.02 -0.03 -0.03 -0.00 0.03 19 1 -0.10 0.08 0.09 0.02 -0.00 -0.03 -0.06 0.12 0.05 20 1 -0.09 0.07 0.10 0.05 -0.03 -0.04 0.08 -0.02 -0.05 21 1 -0.08 0.04 0.07 0.04 -0.03 -0.04 -0.05 0.10 0.07 22 6 0.01 -0.00 -0.01 0.01 -0.02 0.07 -0.00 -0.00 -0.00 23 1 0.04 -0.00 -0.14 0.02 0.01 0.00 0.00 0.00 -0.04 24 1 0.09 -0.05 0.10 0.05 0.00 0.08 0.00 -0.01 0.01 25 1 0.06 -0.02 -0.03 0.05 -0.02 0.13 0.01 -0.01 0.00 26 8 0.03 -0.01 -0.00 -0.01 0.01 0.01 0.08 -0.05 -0.05 27 1 0.06 -0.14 -0.00 -0.00 0.03 -0.02 -0.21 0.59 0.27 28 1 0.10 -0.04 -0.02 0.01 -0.09 -0.03 -0.38 0.52 0.21 25 26 27 A A A Frequencies -- 811.1352 846.2844 921.8039 Red. masses -- 2.8951 2.9097 1.9147 Frc consts -- 1.1223 1.2278 0.9586 IR Inten -- 68.0429 2.6616 0.1824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.13 0.02 0.03 -0.07 0.05 0.08 -0.02 0.00 2 6 0.20 0.07 0.06 0.09 0.00 0.11 -0.06 -0.11 -0.06 3 6 0.13 0.04 0.00 -0.16 -0.02 -0.12 0.07 0.12 0.06 4 6 -0.05 -0.11 -0.01 0.01 0.16 -0.04 -0.09 0.02 -0.01 5 6 -0.03 0.01 -0.08 0.02 -0.04 0.19 -0.04 -0.02 0.04 6 1 -0.01 0.12 -0.19 0.03 -0.09 0.15 0.02 0.09 -0.23 7 1 0.05 -0.01 0.09 0.05 -0.06 0.05 0.11 -0.06 0.13 8 1 0.02 0.08 -0.10 0.08 -0.17 0.34 0.12 -0.03 0.17 9 6 -0.07 0.03 0.06 0.07 -0.02 -0.08 0.00 -0.06 -0.07 10 1 -0.10 0.13 0.11 0.11 -0.17 -0.14 -0.08 0.14 0.15 11 1 -0.08 0.11 0.10 0.10 -0.18 -0.15 0.18 -0.02 -0.08 12 1 0.05 0.00 -0.03 -0.10 0.02 0.09 0.23 -0.11 -0.13 13 17 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 14 1 0.12 -0.20 -0.09 -0.39 -0.02 -0.11 -0.04 -0.11 -0.02 15 1 0.03 0.04 0.26 -0.11 -0.04 -0.03 0.27 0.05 0.25 16 1 0.27 -0.20 -0.04 0.29 0.11 0.14 0.04 0.09 0.01 17 1 0.14 0.07 0.29 0.09 0.01 -0.12 -0.29 -0.05 -0.21 18 6 -0.11 0.05 0.09 -0.04 0.01 0.04 -0.01 0.07 0.06 19 1 -0.15 0.16 0.17 -0.05 0.05 0.06 0.08 -0.16 -0.13 20 1 0.04 0.02 -0.02 0.02 0.00 -0.03 -0.27 0.12 0.18 21 1 -0.11 0.13 0.12 -0.06 0.07 0.07 -0.18 -0.03 0.06 22 6 -0.04 0.01 -0.17 -0.00 0.02 -0.15 0.04 0.00 -0.03 23 1 -0.03 0.12 -0.23 -0.03 0.01 -0.03 -0.01 -0.05 0.22 24 1 -0.04 0.12 -0.29 -0.10 0.08 -0.28 -0.11 0.02 -0.17 25 1 0.02 0.03 0.04 -0.08 0.05 -0.12 -0.10 0.04 -0.09 26 8 -0.02 -0.01 0.01 -0.01 -0.00 0.01 0.01 -0.00 -0.00 27 1 -0.01 0.03 -0.04 0.03 -0.02 -0.07 0.00 -0.01 0.01 28 1 0.01 -0.14 -0.04 0.04 -0.16 -0.05 -0.00 0.04 0.02 28 29 30 A A A Frequencies -- 939.5337 956.2720 965.4424 Red. masses -- 1.3533 1.4903 1.6225 Frc consts -- 0.7038 0.8029 0.8910 IR Inten -- 1.6723 0.8417 9.5574 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.03 0.01 -0.00 -0.02 -0.04 0.01 -0.10 2 6 -0.03 0.02 -0.04 -0.02 -0.01 0.01 0.08 0.01 0.04 3 6 -0.05 -0.03 0.02 0.01 0.02 -0.01 0.03 -0.01 0.00 4 6 0.03 -0.01 0.02 0.05 -0.03 -0.09 -0.05 0.03 -0.02 5 6 0.02 0.02 -0.02 0.05 -0.11 0.02 -0.03 -0.00 0.04 6 1 -0.00 -0.06 0.11 -0.03 0.10 0.29 0.01 0.03 -0.14 7 1 -0.06 0.04 -0.10 -0.02 -0.06 0.46 0.07 -0.03 0.03 8 1 -0.06 0.01 -0.08 -0.10 0.26 -0.37 0.08 -0.06 0.17 9 6 0.01 0.01 0.02 -0.06 0.11 0.01 0.00 -0.01 -0.03 10 1 0.03 -0.04 -0.05 -0.10 -0.05 0.23 -0.02 0.02 0.05 11 1 -0.05 0.01 0.02 0.16 -0.23 -0.14 0.08 -0.05 -0.06 12 1 -0.05 0.02 0.02 -0.21 0.13 0.37 0.05 -0.02 -0.01 13 17 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 14 1 0.01 0.07 0.05 -0.08 -0.04 -0.03 -0.03 0.05 0.03 15 1 -0.13 0.00 -0.09 0.02 0.01 0.05 0.09 -0.02 -0.05 16 1 -0.14 -0.06 -0.06 -0.01 0.04 0.03 0.03 0.05 0.06 17 1 0.01 0.00 0.05 -0.09 0.01 -0.03 0.20 -0.01 -0.01 18 6 -0.02 0.09 0.02 -0.00 0.02 0.01 -0.06 0.04 -0.06 19 1 0.01 -0.13 0.03 0.00 -0.03 0.01 -0.16 0.06 0.33 20 1 -0.25 0.13 0.28 -0.06 0.03 0.07 -0.02 0.05 0.26 21 1 0.01 -0.16 -0.06 0.01 -0.03 -0.01 0.32 -0.20 -0.19 22 6 0.01 -0.08 -0.02 0.02 -0.01 0.01 0.01 -0.08 0.09 23 1 -0.02 0.18 0.07 0.00 -0.02 0.10 -0.00 0.10 0.13 24 1 -0.06 0.20 -0.34 -0.04 0.00 -0.04 -0.01 0.09 -0.08 25 1 0.03 -0.01 0.39 -0.03 0.01 -0.00 0.05 -0.04 0.38 26 8 0.03 -0.01 0.02 -0.00 -0.00 -0.01 -0.02 0.00 -0.04 27 1 -0.01 0.38 -0.09 -0.00 -0.08 0.03 -0.01 -0.27 0.09 28 1 -0.09 -0.36 -0.10 0.02 0.11 0.03 0.05 0.36 0.09 31 32 33 A A A Frequencies -- 981.4357 1022.5985 1045.7532 Red. masses -- 1.4357 1.4690 1.3329 Frc consts -- 0.8148 0.9051 0.8588 IR Inten -- 9.4452 3.1776 1.8695 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.02 0.02 -0.03 -0.02 0.01 0.02 0.02 2 6 -0.03 0.00 0.03 0.07 0.00 -0.08 -0.05 0.01 0.03 3 6 -0.04 0.01 -0.07 -0.07 0.01 0.07 0.04 -0.01 -0.05 4 6 0.06 -0.05 0.03 -0.01 0.01 0.00 0.00 0.00 -0.01 5 6 0.01 0.03 -0.05 0.08 0.05 0.02 0.04 0.02 0.01 6 1 -0.00 -0.04 0.03 -0.01 -0.22 0.40 0.00 -0.10 0.19 7 1 -0.03 0.04 -0.12 -0.18 0.10 -0.31 -0.08 0.04 -0.12 8 1 -0.03 0.00 -0.07 -0.17 -0.08 -0.07 -0.08 -0.03 -0.04 9 6 0.02 0.00 0.08 -0.05 -0.02 -0.04 -0.06 -0.03 -0.01 10 1 0.12 -0.08 -0.26 -0.15 0.18 0.27 -0.14 0.19 0.20 11 1 -0.30 0.18 0.19 0.23 -0.04 -0.08 0.11 0.06 0.00 12 1 -0.09 0.03 -0.09 0.19 -0.08 -0.03 0.19 -0.08 -0.10 13 17 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 14 1 -0.07 -0.14 -0.12 0.07 0.09 0.10 0.08 -0.07 -0.07 15 1 -0.15 0.03 0.12 -0.22 0.05 -0.03 0.14 -0.04 -0.01 16 1 0.10 0.00 0.02 0.06 -0.16 -0.14 0.00 0.03 0.03 17 1 -0.25 0.05 0.03 0.11 -0.02 0.09 -0.04 0.01 -0.03 18 6 -0.02 0.03 0.02 -0.01 0.01 0.05 -0.07 -0.04 -0.05 19 1 -0.02 -0.01 0.05 0.02 -0.00 -0.09 -0.20 0.21 0.32 20 1 -0.07 0.04 0.10 -0.03 0.00 -0.05 0.24 -0.08 -0.05 21 1 -0.01 -0.01 0.01 -0.16 0.10 0.10 0.28 -0.02 -0.10 22 6 0.08 0.00 0.00 0.01 -0.00 0.00 0.07 0.02 -0.00 23 1 -0.00 -0.11 0.39 0.00 -0.03 0.05 -0.01 -0.08 0.33 24 1 -0.16 -0.01 -0.18 -0.01 -0.01 -0.01 -0.15 -0.03 -0.12 25 1 -0.15 0.05 -0.13 -0.00 -0.00 -0.01 -0.16 0.06 -0.19 26 8 -0.02 0.00 -0.03 -0.02 0.00 -0.02 0.01 0.00 0.03 27 1 0.00 -0.32 0.08 0.00 -0.26 0.06 0.01 0.22 -0.07 28 1 0.08 0.34 0.09 0.08 0.24 0.06 -0.05 -0.27 -0.07 34 35 36 A A A Frequencies -- 1065.1413 1089.3888 1121.8879 Red. masses -- 1.5562 2.1567 1.4414 Frc consts -- 1.0402 1.5080 1.0689 IR Inten -- 3.6914 2.0981 75.6407 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.02 -0.01 0.02 -0.01 0.03 0.08 -0.02 2 6 -0.01 0.05 -0.09 0.10 -0.14 -0.11 -0.03 0.01 -0.01 3 6 0.00 -0.05 0.09 -0.13 0.14 0.10 -0.01 0.00 -0.02 4 6 -0.04 0.01 0.04 0.03 0.01 0.02 0.03 0.06 -0.02 5 6 -0.06 -0.01 -0.02 0.01 -0.04 -0.04 0.00 -0.05 -0.01 6 1 -0.00 0.12 -0.27 -0.02 0.09 0.04 -0.01 0.09 0.01 7 1 0.08 -0.04 0.11 -0.00 -0.02 0.18 0.03 -0.04 0.22 8 1 0.09 0.02 0.08 -0.02 0.14 -0.20 0.02 0.12 -0.13 9 6 0.06 0.05 -0.05 0.04 -0.02 0.04 -0.02 -0.06 0.04 10 1 0.10 -0.22 -0.09 0.10 -0.04 -0.17 -0.02 0.14 -0.03 11 1 0.06 -0.22 -0.15 -0.16 0.12 0.12 -0.09 0.20 0.15 12 1 -0.21 0.10 0.21 -0.01 -0.01 -0.09 0.16 -0.09 -0.21 13 17 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 14 1 0.20 0.14 0.15 -0.31 0.06 0.08 -0.19 0.04 0.01 15 1 -0.13 0.00 -0.14 -0.08 0.12 0.24 0.20 -0.04 -0.04 16 1 -0.14 -0.15 -0.15 0.26 -0.06 -0.10 -0.22 0.06 0.02 17 1 0.10 0.01 0.15 0.23 -0.16 -0.28 0.22 -0.04 -0.01 18 6 -0.06 -0.04 0.04 -0.06 -0.01 -0.05 -0.00 -0.07 0.07 19 1 -0.11 0.18 0.09 -0.16 0.13 0.24 0.01 0.13 -0.13 20 1 0.18 -0.08 -0.17 0.13 -0.04 0.02 0.16 -0.11 -0.29 21 1 -0.04 0.17 0.10 0.22 -0.05 -0.11 -0.18 0.26 0.19 22 6 0.07 0.01 0.00 -0.00 0.02 0.02 0.02 -0.08 -0.02 23 1 -0.00 -0.08 0.35 0.01 -0.04 -0.03 -0.01 0.14 0.07 24 1 -0.14 -0.01 -0.14 0.02 -0.05 0.11 -0.01 0.15 -0.25 25 1 -0.13 0.05 -0.13 -0.00 0.00 -0.09 0.02 -0.02 0.31 26 8 -0.02 0.01 0.01 0.01 0.00 0.02 -0.02 0.02 -0.01 27 1 0.01 -0.04 -0.02 0.00 0.15 -0.03 0.02 -0.12 0.00 28 1 0.04 -0.06 -0.02 -0.04 -0.15 -0.04 0.06 0.06 -0.00 37 38 39 A A A Frequencies -- 1161.3205 1190.1511 1239.9727 Red. masses -- 1.9151 2.1666 1.8643 Frc consts -- 1.5217 1.8082 1.6888 IR Inten -- 7.3745 42.3547 42.7502 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 -0.01 -0.04 0.06 0.10 -0.03 0.06 0.09 2 6 0.02 0.09 -0.01 -0.02 -0.02 0.05 0.00 -0.03 -0.03 3 6 -0.03 -0.09 0.01 -0.04 -0.00 -0.03 -0.02 -0.04 0.04 4 6 0.03 0.15 0.01 -0.07 0.07 0.22 0.20 0.01 -0.05 5 6 -0.01 -0.09 -0.03 0.02 -0.04 -0.10 -0.09 0.00 0.02 6 1 -0.02 0.20 -0.02 -0.04 0.15 0.10 -0.01 0.08 -0.30 7 1 0.04 -0.07 0.35 -0.10 0.02 0.14 0.20 -0.08 0.03 8 1 0.05 0.20 -0.19 -0.07 0.20 -0.34 0.19 -0.01 0.23 9 6 -0.02 -0.08 0.02 0.03 -0.02 -0.07 -0.08 -0.00 -0.00 10 1 -0.03 0.18 -0.02 0.03 -0.07 -0.01 -0.15 0.18 0.21 11 1 -0.01 0.20 0.12 0.17 -0.13 -0.14 0.11 0.09 0.01 12 1 0.22 -0.13 -0.25 0.08 -0.04 0.01 0.10 -0.04 0.04 13 17 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 14 1 0.03 0.14 0.09 0.47 -0.13 -0.10 0.05 0.06 0.08 15 1 0.01 -0.08 -0.22 -0.01 -0.01 0.05 -0.47 0.07 -0.04 16 1 -0.07 -0.12 -0.08 0.44 -0.03 0.01 0.33 -0.08 -0.07 17 1 0.03 0.08 0.20 -0.08 0.00 -0.03 -0.35 0.05 0.04 18 6 0.01 0.07 -0.02 0.03 -0.02 -0.04 0.01 -0.02 -0.03 19 1 0.03 -0.13 0.04 0.04 -0.05 -0.04 0.01 -0.01 -0.02 20 1 -0.17 0.10 0.20 0.03 -0.02 0.01 0.05 -0.02 -0.00 21 1 0.00 -0.15 -0.08 0.09 -0.04 -0.06 0.10 -0.02 -0.05 22 6 0.01 0.08 0.02 -0.01 -0.05 -0.06 0.00 -0.03 -0.04 23 1 0.02 -0.17 0.03 -0.03 0.14 -0.00 -0.01 0.10 0.00 24 1 -0.03 -0.14 0.18 -0.01 0.10 -0.20 -0.01 0.07 -0.14 25 1 -0.03 0.03 -0.30 -0.02 0.00 0.16 -0.03 0.01 0.08 26 8 -0.00 -0.02 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 27 1 -0.01 0.01 -0.00 -0.01 -0.07 0.04 -0.00 -0.02 0.03 28 1 -0.02 -0.00 0.01 -0.01 0.13 0.03 -0.01 0.06 0.01 40 41 42 A A A Frequencies -- 1248.8141 1276.0664 1332.4402 Red. masses -- 1.8993 2.2604 2.0486 Frc consts -- 1.7452 2.1686 2.1429 IR Inten -- 42.4084 25.5029 46.9150 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.01 -0.11 0.00 -0.06 -0.08 0.17 -0.03 0.18 2 6 0.03 -0.05 0.03 -0.01 0.01 0.04 -0.07 0.05 -0.07 3 6 0.00 -0.03 -0.04 -0.07 0.05 -0.09 -0.04 -0.00 0.02 4 6 -0.00 0.04 0.06 0.17 -0.06 0.19 0.02 -0.05 0.02 5 6 0.00 -0.02 -0.02 -0.06 0.02 -0.04 -0.00 0.02 -0.00 6 1 -0.01 0.06 -0.00 0.00 0.07 -0.30 0.01 -0.04 -0.04 7 1 -0.02 -0.00 0.04 0.11 -0.02 -0.10 0.02 0.00 -0.05 8 1 0.00 0.06 -0.07 0.07 0.07 0.01 -0.02 -0.01 0.01 9 6 -0.00 -0.01 -0.02 -0.06 0.02 -0.07 -0.00 0.02 -0.01 10 1 -0.01 0.03 0.01 -0.14 0.01 0.27 -0.01 -0.06 0.04 11 1 0.07 -0.01 -0.03 0.27 -0.09 -0.15 -0.01 -0.03 -0.02 12 1 0.06 -0.03 -0.02 0.16 -0.03 0.19 0.01 0.01 0.05 13 17 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.09 -0.04 -0.05 -0.22 -0.07 -0.13 -0.26 0.08 0.06 15 1 -0.34 0.05 0.04 0.11 -0.01 0.12 0.57 -0.13 -0.12 16 1 -0.15 0.11 0.09 -0.28 0.08 0.08 -0.06 -0.05 -0.10 17 1 -0.58 0.09 0.00 0.49 -0.10 -0.12 0.04 0.02 0.18 18 6 -0.08 -0.01 0.03 0.01 0.02 0.03 -0.05 0.01 -0.06 19 1 -0.16 0.20 0.18 0.02 -0.02 -0.01 -0.10 -0.06 0.19 20 1 0.10 -0.04 -0.02 -0.07 0.03 -0.01 0.18 -0.01 0.21 21 1 0.01 0.15 0.07 -0.11 0.00 0.04 0.19 0.02 -0.09 22 6 -0.09 0.00 0.04 0.01 0.02 0.03 -0.06 -0.00 -0.04 23 1 -0.01 0.01 -0.26 0.01 -0.10 0.02 -0.00 0.03 -0.28 24 1 0.20 0.03 0.24 -0.02 -0.06 0.09 0.06 0.12 -0.07 25 1 0.21 -0.09 0.04 0.01 0.00 -0.06 0.13 -0.06 -0.06 26 8 -0.01 0.02 0.01 -0.00 -0.00 0.01 -0.02 0.00 -0.03 27 1 0.03 -0.02 -0.05 0.00 0.03 -0.02 0.00 -0.22 0.03 28 1 0.07 -0.06 -0.03 0.01 -0.05 -0.01 0.07 0.22 0.05 43 44 45 A A A Frequencies -- 1358.8760 1371.5100 1430.4412 Red. masses -- 1.4231 1.3269 1.2677 Frc consts -- 1.5483 1.4705 1.5284 IR Inten -- 27.1229 5.6139 9.0016 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.02 -0.01 0.02 -0.11 0.00 -0.00 -0.01 2 6 -0.11 0.00 0.04 0.01 0.03 0.02 -0.02 0.01 0.00 3 6 -0.05 0.03 0.02 -0.09 -0.01 0.03 0.03 -0.01 -0.01 4 6 0.03 0.01 -0.09 0.03 -0.03 -0.00 -0.01 0.00 0.03 5 6 -0.02 -0.00 0.01 -0.01 0.01 -0.01 -0.01 0.03 -0.09 6 1 -0.02 -0.02 0.04 -0.02 -0.04 0.04 -0.08 -0.16 0.30 7 1 0.08 -0.03 0.07 0.06 -0.01 0.02 0.08 0.03 0.39 8 1 0.08 -0.03 0.11 0.04 -0.02 0.06 0.09 -0.26 0.22 9 6 -0.00 -0.01 0.02 -0.01 0.01 0.00 0.06 -0.05 -0.08 10 1 0.00 0.07 -0.03 -0.01 -0.05 0.02 -0.09 0.23 0.32 11 1 -0.03 0.05 0.05 -0.01 -0.02 -0.01 -0.25 0.31 0.12 12 1 -0.05 0.01 -0.03 0.03 0.00 0.03 -0.30 0.04 0.33 13 17 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 14 1 0.70 -0.18 -0.10 0.04 0.06 0.05 -0.14 0.04 0.02 15 1 -0.06 0.04 0.04 0.62 -0.17 -0.15 -0.05 0.01 0.02 16 1 0.20 -0.03 0.01 0.53 -0.18 -0.09 0.05 -0.02 -0.01 17 1 0.50 -0.13 -0.15 -0.31 0.11 0.04 0.03 -0.01 -0.00 18 6 -0.02 0.01 0.00 0.01 -0.01 0.03 -0.00 0.00 0.00 19 1 -0.03 -0.01 0.06 0.01 0.11 -0.07 0.00 -0.01 -0.02 20 1 0.02 0.01 0.05 -0.10 0.00 -0.08 0.01 -0.00 -0.01 21 1 -0.02 0.03 0.01 -0.05 0.04 0.05 0.01 -0.01 -0.00 22 6 -0.03 0.01 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 23 1 -0.03 -0.03 0.01 -0.02 -0.00 0.09 0.01 -0.01 -0.03 24 1 0.10 0.01 0.09 0.06 -0.04 0.11 -0.01 0.01 -0.02 25 1 0.11 -0.04 0.01 0.02 -0.00 0.07 0.01 -0.01 -0.02 26 8 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 27 1 0.01 -0.04 -0.02 0.01 0.08 -0.04 0.00 0.00 -0.00 28 1 0.04 0.03 0.01 -0.01 -0.08 -0.02 0.00 -0.00 0.00 46 47 48 A A A Frequencies -- 1438.7229 1440.2986 1449.5917 Red. masses -- 1.2646 1.3662 1.2486 Frc consts -- 1.5423 1.6698 1.5459 IR Inten -- 10.5420 25.5484 15.1945 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.00 0.03 -0.00 -0.06 0.02 -0.00 -0.01 2 6 -0.07 0.02 -0.00 -0.09 0.03 0.02 -0.04 0.01 -0.00 3 6 0.06 -0.01 0.00 0.07 -0.02 0.01 0.05 -0.01 -0.01 4 6 -0.02 0.00 0.01 -0.02 0.00 0.01 -0.00 0.00 0.02 5 6 0.01 -0.02 0.03 0.01 -0.02 0.04 -0.01 0.03 -0.08 6 1 0.04 0.14 -0.11 0.04 0.17 -0.11 -0.08 -0.18 0.27 7 1 -0.12 0.01 -0.19 -0.13 0.01 -0.22 0.11 0.01 0.35 8 1 -0.05 0.10 -0.11 -0.03 0.13 -0.12 0.08 -0.22 0.20 9 6 0.02 -0.01 -0.02 0.01 -0.01 -0.01 -0.05 0.04 0.05 10 1 -0.02 0.06 0.09 -0.01 0.03 0.05 0.06 -0.25 -0.23 11 1 -0.07 0.06 0.02 -0.04 0.02 0.01 0.20 -0.24 -0.10 12 1 -0.08 0.01 0.07 -0.04 0.00 0.03 0.31 -0.04 -0.24 13 17 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 14 1 -0.29 0.04 0.04 -0.29 0.02 0.04 -0.23 0.08 0.04 15 1 -0.15 0.03 -0.03 -0.16 0.04 -0.05 -0.15 0.03 0.05 16 1 0.28 -0.06 -0.05 0.43 -0.17 -0.08 0.14 -0.03 -0.03 17 1 0.13 -0.03 0.01 0.16 -0.03 -0.09 0.09 -0.02 -0.00 18 6 0.02 -0.03 -0.03 -0.05 0.04 0.06 -0.03 0.02 0.02 19 1 -0.05 0.18 0.10 0.07 -0.21 -0.22 0.03 -0.13 -0.09 20 1 -0.18 0.02 0.17 0.23 -0.02 -0.24 0.15 -0.02 -0.07 21 1 -0.07 0.18 0.06 0.16 -0.21 -0.06 0.09 -0.08 -0.03 22 6 -0.02 0.03 -0.09 -0.01 -0.01 0.07 -0.01 0.02 -0.03 23 1 -0.07 -0.19 0.27 0.04 0.03 -0.17 -0.03 -0.10 0.10 24 1 0.07 -0.28 0.29 0.00 0.21 -0.14 0.02 -0.11 0.11 25 1 0.12 0.07 0.43 0.05 -0.08 -0.26 0.07 0.02 0.18 26 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 27 1 0.00 -0.01 -0.00 0.00 0.03 -0.03 0.00 0.00 -0.00 28 1 -0.01 -0.01 -0.00 0.02 0.00 0.00 -0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1453.3465 1493.3779 1498.8174 Red. masses -- 1.2224 1.0679 1.0497 Frc consts -- 1.5213 1.4032 1.3893 IR Inten -- 9.0383 0.0012 3.1668 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.01 0.00 0.02 2 6 0.04 -0.01 -0.01 -0.00 0.03 0.03 0.00 -0.01 -0.02 3 6 -0.04 0.01 -0.00 0.01 -0.03 -0.04 -0.00 -0.01 -0.01 4 6 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.01 5 6 0.00 -0.01 0.02 -0.02 0.01 0.01 -0.03 0.01 0.01 6 1 0.02 0.02 -0.08 -0.01 -0.18 0.02 -0.03 -0.23 0.09 7 1 -0.01 -0.01 -0.08 0.23 -0.08 -0.07 0.33 -0.11 -0.10 8 1 -0.03 0.05 -0.05 0.01 0.15 -0.09 0.09 0.22 -0.09 9 6 0.02 -0.02 -0.02 0.02 -0.00 0.01 0.03 -0.00 0.01 10 1 -0.02 0.08 0.07 -0.02 0.13 0.07 -0.03 0.20 0.10 11 1 -0.06 0.09 0.04 -0.06 -0.15 -0.04 -0.09 -0.25 -0.07 12 1 -0.10 0.01 0.09 -0.14 0.04 -0.17 -0.22 0.06 -0.27 13 17 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 14 1 0.15 -0.02 -0.03 0.04 0.35 0.12 0.01 0.09 0.03 15 1 0.11 -0.03 0.00 0.01 -0.04 0.36 0.01 -0.01 0.10 16 1 -0.17 0.10 0.05 -0.07 -0.34 -0.10 0.01 0.14 0.04 17 1 -0.11 0.02 0.07 -0.03 0.04 -0.34 0.02 -0.02 0.13 18 6 -0.06 0.06 0.04 -0.01 0.00 -0.01 0.01 -0.00 0.02 19 1 0.09 -0.40 -0.18 0.02 -0.14 -0.03 -0.01 0.22 -0.08 20 1 0.42 -0.04 -0.24 0.14 -0.01 0.18 -0.20 0.02 -0.18 21 1 0.17 -0.27 -0.10 0.00 0.18 0.05 0.12 -0.18 -0.06 22 6 -0.00 0.02 -0.07 0.01 -0.01 -0.01 -0.02 0.02 0.00 23 1 -0.06 -0.10 0.22 0.00 0.23 -0.04 -0.01 -0.31 0.07 24 1 0.05 -0.22 0.21 0.03 -0.11 0.10 -0.02 0.14 -0.13 25 1 0.04 0.07 0.32 -0.24 0.07 0.02 0.33 -0.10 -0.00 26 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 1 -0.01 0.00 0.02 -0.00 -0.01 0.01 -0.00 -0.01 0.01 28 1 -0.03 0.01 0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.00 52 53 54 A A A Frequencies -- 1501.8814 1505.2204 1510.9399 Red. masses -- 1.0561 1.0617 1.0502 Frc consts -- 1.4035 1.4172 1.4126 IR Inten -- 1.4818 0.5107 4.1553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 -0.00 0.02 0.00 0.00 -0.01 2 6 0.01 0.01 0.01 0.00 0.01 0.01 -0.01 0.00 -0.00 3 6 -0.01 0.01 0.01 -0.01 -0.02 -0.03 0.01 0.01 0.02 4 6 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.01 0.02 5 6 0.00 0.00 0.00 0.02 0.01 0.01 -0.00 0.03 0.01 6 1 0.01 0.00 -0.04 0.07 -0.01 -0.21 0.05 -0.32 -0.16 7 1 -0.03 0.01 0.03 -0.17 0.07 0.13 0.20 -0.04 0.10 8 1 -0.04 -0.04 0.00 -0.24 -0.19 -0.03 -0.23 -0.00 -0.15 9 6 -0.01 -0.00 -0.00 -0.02 -0.01 -0.00 -0.02 -0.04 0.02 10 1 0.01 -0.00 -0.06 0.03 -0.03 -0.17 0.06 0.38 -0.40 11 1 0.07 0.08 0.02 0.18 0.21 0.06 0.47 0.10 -0.00 12 1 0.02 -0.01 0.08 0.07 -0.03 0.21 -0.29 0.04 0.09 13 17 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 0.06 -0.06 -0.03 0.09 0.34 0.12 -0.10 -0.16 -0.04 15 1 0.01 0.00 -0.05 0.04 -0.05 0.37 -0.01 0.02 -0.18 16 1 -0.08 -0.10 -0.02 -0.08 -0.17 -0.05 0.09 0.03 0.00 17 1 -0.02 0.02 -0.11 -0.03 0.02 -0.17 0.01 -0.01 0.05 18 6 -0.04 -0.03 0.03 0.01 0.00 0.01 0.00 0.00 -0.00 19 1 0.07 0.20 -0.50 -0.01 0.12 -0.01 -0.00 -0.05 0.05 20 1 -0.11 0.01 0.20 -0.12 0.01 -0.13 0.04 -0.00 0.01 21 1 0.53 0.24 0.00 0.04 -0.14 -0.04 -0.06 0.01 0.01 22 6 0.01 0.02 0.01 -0.03 0.00 -0.01 0.00 -0.00 0.00 23 1 0.07 -0.21 -0.22 -0.06 -0.14 0.20 0.01 0.06 -0.03 24 1 -0.29 -0.14 -0.09 0.17 0.19 -0.05 -0.01 -0.04 0.03 25 1 0.01 0.04 0.13 0.28 -0.10 -0.07 -0.08 0.02 0.01 26 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 1 -0.00 -0.02 0.01 -0.01 -0.03 0.04 0.00 0.01 -0.02 28 1 -0.01 -0.01 -0.00 -0.04 0.00 -0.00 0.01 0.00 0.00 55 56 57 A A A Frequencies -- 1514.6466 1517.5373 1523.2264 Red. masses -- 1.0598 1.0800 1.0830 Frc consts -- 1.4324 1.4653 1.4805 IR Inten -- 6.7025 4.6622 11.4085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 -0.01 -0.01 -0.04 0.02 -0.04 2 6 0.01 0.01 0.01 -0.03 -0.02 -0.03 -0.00 -0.02 -0.01 3 6 0.02 0.01 0.02 -0.00 -0.02 -0.03 -0.01 -0.01 -0.02 4 6 -0.04 0.02 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 5 6 -0.02 0.01 0.02 -0.00 0.00 0.01 -0.00 -0.00 0.00 6 1 -0.02 -0.31 0.10 0.01 -0.10 -0.02 0.00 0.00 -0.01 7 1 0.41 -0.14 -0.13 0.11 -0.04 -0.05 0.00 -0.00 -0.02 8 1 0.06 0.28 -0.15 -0.03 0.08 -0.07 -0.00 0.02 -0.01 9 6 -0.01 0.00 -0.03 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 10 1 0.02 -0.35 0.00 0.02 -0.15 -0.04 0.01 -0.01 -0.03 11 1 -0.06 0.30 0.10 0.01 0.17 0.06 0.03 0.05 0.01 12 1 0.32 -0.08 0.32 0.14 -0.04 0.18 0.02 -0.01 0.05 13 17 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 14 1 -0.03 -0.14 -0.04 0.09 0.29 0.10 0.06 0.18 0.06 15 1 -0.06 0.03 -0.15 0.00 -0.04 0.31 0.03 -0.03 0.19 16 1 -0.06 -0.14 -0.04 0.18 0.32 0.09 0.15 0.22 0.06 17 1 -0.02 0.02 -0.15 0.10 -0.06 0.34 -0.00 -0.02 0.23 18 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.00 -0.00 -0.03 19 1 0.00 -0.04 0.02 -0.03 0.15 0.00 0.04 -0.35 0.06 20 1 0.03 -0.00 0.03 -0.12 0.01 -0.16 0.31 -0.04 0.34 21 1 -0.03 0.02 0.01 0.03 -0.15 -0.04 -0.17 0.36 0.12 22 6 -0.01 0.00 -0.01 0.02 -0.00 0.01 0.00 0.02 0.03 23 1 -0.02 -0.05 0.09 0.06 0.16 -0.24 0.04 -0.33 -0.04 24 1 0.07 0.08 -0.02 -0.17 -0.21 0.06 -0.17 0.09 -0.19 25 1 0.11 -0.04 -0.03 -0.30 0.11 0.08 0.26 -0.07 -0.00 26 8 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 27 1 -0.01 -0.01 0.02 0.01 0.02 -0.05 0.00 0.06 -0.02 28 1 -0.02 -0.01 -0.00 0.05 0.03 0.01 0.00 -0.05 -0.01 58 59 60 A A A Frequencies -- 1526.4522 1531.2642 1711.5719 Red. masses -- 1.0548 1.0506 1.0807 Frc consts -- 1.4480 1.4515 1.8653 IR Inten -- 21.4086 12.1167 177.8264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.01 -0.00 -0.00 0.01 -0.01 0.01 0.01 2 6 -0.00 -0.01 -0.02 0.01 0.00 -0.00 0.01 0.00 0.00 3 6 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 -0.03 -0.00 -0.00 -0.00 -0.00 5 6 0.00 0.00 0.00 -0.02 -0.03 -0.02 0.00 -0.00 -0.00 6 1 0.01 -0.07 -0.04 -0.12 0.33 0.40 -0.00 0.00 0.00 7 1 0.04 -0.01 0.03 -0.04 -0.03 -0.27 -0.00 0.00 -0.00 8 1 -0.06 -0.01 -0.03 0.49 0.20 0.19 0.00 -0.00 0.00 9 6 0.00 0.00 -0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 10 1 -0.01 -0.02 0.04 0.05 0.15 -0.29 0.00 -0.00 -0.00 11 1 -0.05 -0.02 -0.00 0.33 0.15 0.02 -0.00 0.00 0.00 12 1 0.01 -0.00 -0.02 -0.11 0.01 0.17 0.00 0.00 0.00 13 17 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 14 1 -0.03 0.01 -0.00 -0.03 0.09 0.03 0.00 -0.00 -0.00 15 1 -0.02 0.00 0.02 0.05 -0.02 0.09 -0.00 0.00 0.00 16 1 0.05 0.25 0.08 -0.07 -0.00 -0.00 -0.05 -0.06 -0.01 17 1 0.07 -0.04 0.25 -0.01 0.00 -0.00 -0.02 0.01 -0.06 18 6 -0.02 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 0.05 0.03 -0.30 0.00 0.03 -0.04 0.00 0.01 -0.01 20 1 -0.01 0.00 0.23 -0.02 0.00 0.00 -0.01 0.00 -0.01 21 1 0.30 0.24 0.03 0.05 0.00 -0.01 0.00 -0.01 -0.00 22 6 -0.02 -0.03 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 23 1 -0.10 0.32 0.33 -0.02 0.04 0.07 -0.01 -0.05 0.03 24 1 0.44 0.19 0.16 0.08 0.04 0.02 -0.00 0.00 -0.01 25 1 -0.04 -0.05 -0.24 0.01 -0.01 -0.03 0.04 -0.01 0.03 26 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.05 0.02 27 1 0.00 0.05 -0.03 -0.00 -0.00 0.01 0.12 0.40 -0.55 28 1 0.03 -0.01 -0.00 -0.00 0.00 0.00 0.61 0.34 0.12 61 62 63 A A A Frequencies -- 3055.2448 3056.9876 3063.6453 Red. masses -- 1.0498 1.0452 1.0452 Frc consts -- 5.7738 5.7550 5.7800 IR Inten -- 2.6829 16.5837 32.0188 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 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.01 0.00 3 6 -0.01 -0.04 -0.02 0.01 0.03 0.02 -0.01 -0.03 -0.02 4 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.00 -0.00 0.00 0.00 -0.03 0.03 0.00 -0.03 0.03 6 1 -0.02 -0.00 -0.01 -0.33 -0.02 -0.07 -0.32 -0.02 -0.07 7 1 0.01 0.04 -0.00 0.17 0.53 -0.02 0.16 0.51 -0.02 8 1 0.01 -0.01 -0.01 0.16 -0.17 -0.20 0.15 -0.16 -0.20 9 6 -0.01 0.03 0.02 -0.01 0.02 0.01 0.01 -0.02 -0.02 10 1 0.32 0.04 0.09 0.21 0.02 0.06 -0.24 -0.03 -0.07 11 1 -0.05 0.14 -0.32 -0.03 0.09 -0.20 0.03 -0.10 0.24 12 1 -0.13 -0.53 -0.00 -0.08 -0.32 -0.00 0.09 0.36 0.00 13 17 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 0.01 -0.12 0.27 -0.01 0.09 -0.20 0.01 -0.08 0.19 15 1 0.13 0.58 0.03 -0.10 -0.43 -0.02 0.10 0.41 0.02 16 1 -0.00 0.03 -0.07 0.01 -0.04 0.10 -0.00 0.01 -0.03 17 1 -0.03 -0.13 -0.00 0.03 0.14 0.00 -0.03 -0.12 -0.00 18 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 1 -0.01 -0.00 -0.00 0.02 0.00 0.00 -0.03 -0.01 -0.01 20 1 0.00 0.02 -0.00 -0.00 -0.02 0.00 0.01 0.03 -0.00 21 1 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.01 0.02 22 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 1 -0.02 -0.00 -0.00 0.02 0.00 0.00 -0.02 -0.00 -0.00 24 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 25 1 0.01 0.02 -0.00 -0.01 -0.02 0.00 0.01 0.02 -0.00 26 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 27 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 28 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 64 65 66 A A A Frequencies -- 3070.1284 3073.1562 3080.0947 Red. masses -- 1.0469 1.0464 1.0402 Frc consts -- 5.8137 5.8224 5.8141 IR Inten -- 4.3768 16.9876 6.2717 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 -0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.01 0.01 0.02 3 6 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 6 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 7 1 -0.01 -0.03 0.00 -0.01 -0.04 0.00 0.01 0.02 -0.00 8 1 0.01 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 9 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 11 1 0.00 -0.01 0.02 0.00 -0.00 0.01 0.00 -0.00 0.00 12 1 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 13 17 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 14 1 0.00 -0.03 0.07 0.00 -0.01 0.03 -0.00 0.01 -0.03 15 1 0.04 0.19 0.01 0.04 0.16 0.01 -0.00 -0.00 0.00 16 1 0.02 -0.15 0.39 0.03 -0.15 0.40 -0.02 0.09 -0.23 17 1 0.10 0.47 0.01 0.10 0.44 0.01 -0.05 -0.24 -0.01 18 6 -0.02 0.02 0.02 0.02 -0.01 -0.02 -0.01 0.01 0.01 19 1 0.40 0.08 0.11 -0.33 -0.06 -0.09 0.19 0.04 0.05 20 1 -0.08 -0.45 0.03 0.06 0.32 -0.02 -0.03 -0.20 0.01 21 1 -0.07 0.12 -0.38 0.06 -0.10 0.30 -0.03 0.06 -0.20 22 6 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.02 0.02 -0.04 23 1 -0.03 -0.00 -0.01 0.32 0.02 0.07 0.55 0.03 0.11 24 1 0.01 -0.01 -0.01 -0.12 0.14 0.14 -0.21 0.25 0.25 25 1 0.00 0.01 -0.00 -0.09 -0.28 0.05 -0.15 -0.47 0.08 26 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 28 1 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 67 68 69 A A A Frequencies -- 3103.7072 3120.3777 3127.2564 Red. masses -- 1.0992 1.1016 1.0993 Frc consts -- 6.2387 6.3199 6.3340 IR Inten -- 0.5512 23.7729 23.1559 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 -0.01 -0.06 0.04 0.00 0.05 -0.04 -0.00 -0.01 0.01 3 6 0.00 0.04 -0.05 0.00 0.05 -0.05 -0.00 -0.01 0.01 4 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.02 0.02 0.01 6 1 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.29 -0.01 -0.06 7 1 0.02 0.06 -0.00 -0.02 -0.05 0.00 -0.07 -0.22 0.01 8 1 -0.02 0.03 0.03 0.03 -0.03 -0.04 0.08 -0.07 -0.09 9 6 -0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.04 -0.06 0.03 10 1 0.01 -0.00 0.00 0.10 0.01 0.03 0.43 0.03 0.13 11 1 -0.01 0.01 -0.04 -0.02 0.06 -0.15 -0.07 0.17 -0.44 12 1 0.01 0.04 0.00 0.04 0.16 0.00 0.13 0.57 0.01 13 17 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 14 1 0.03 -0.23 0.57 0.03 -0.23 0.59 -0.01 0.06 -0.16 15 1 -0.06 -0.23 -0.02 -0.07 -0.32 -0.02 0.02 0.10 0.01 16 1 -0.04 0.18 -0.51 0.03 -0.16 0.46 -0.01 0.04 -0.11 17 1 0.11 0.49 0.03 -0.09 -0.40 -0.02 0.02 0.09 0.01 18 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 19 1 -0.04 -0.01 -0.01 0.03 0.00 0.01 -0.01 -0.00 -0.00 20 1 -0.00 -0.03 0.00 0.01 0.05 -0.00 -0.00 -0.01 0.00 21 1 0.01 -0.01 0.04 -0.01 0.02 -0.05 0.00 -0.00 0.01 22 6 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 23 1 0.02 0.00 0.00 0.07 0.00 0.02 -0.02 -0.00 -0.00 24 1 0.01 -0.02 -0.02 0.01 -0.01 -0.01 -0.00 0.01 0.01 25 1 -0.01 -0.04 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 26 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 27 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 70 71 72 A A A Frequencies -- 3131.6182 3143.5080 3148.1137 Red. masses -- 1.0982 1.1025 1.1028 Frc consts -- 6.3453 6.4191 6.4392 IR Inten -- 32.8719 2.9207 18.5094 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 -0.01 0.00 3 6 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.05 -0.06 -0.03 0.00 -0.00 -0.00 0.00 -0.01 -0.00 6 1 0.59 0.01 0.13 -0.01 -0.00 -0.00 -0.03 -0.00 -0.01 7 1 0.16 0.53 -0.03 -0.00 -0.00 -0.00 0.01 0.03 -0.00 8 1 -0.21 0.19 0.25 -0.00 0.00 0.00 -0.04 0.04 0.05 9 6 -0.01 -0.03 0.02 -0.00 -0.00 -0.00 -0.03 0.00 -0.03 10 1 0.13 0.01 0.04 0.00 0.00 0.00 0.30 0.03 0.08 11 1 -0.04 0.10 -0.25 0.00 -0.00 0.00 0.03 -0.11 0.26 12 1 0.06 0.26 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 13 17 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.00 0.03 -0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 15 1 0.01 0.05 0.00 0.00 0.01 0.00 0.00 0.01 0.00 16 1 0.00 -0.01 0.04 -0.00 0.01 -0.03 -0.00 0.01 -0.03 17 1 -0.00 -0.00 -0.00 0.01 0.05 0.00 0.01 0.06 0.00 18 6 -0.00 -0.00 0.00 -0.04 -0.07 0.01 -0.01 -0.04 0.02 19 1 0.00 0.00 0.00 0.44 0.07 0.12 0.11 0.01 0.03 20 1 0.00 0.00 -0.00 0.10 0.66 -0.03 0.06 0.39 -0.02 21 1 -0.00 0.00 -0.00 -0.04 0.05 -0.21 -0.05 0.08 -0.29 22 6 0.00 -0.00 -0.00 0.04 0.03 -0.00 -0.05 -0.04 0.00 23 1 -0.00 -0.00 -0.00 -0.35 -0.01 -0.08 0.49 0.02 0.11 24 1 -0.00 0.00 0.00 -0.01 0.03 0.03 0.01 -0.03 -0.02 25 1 0.00 0.00 -0.00 -0.11 -0.36 0.06 0.15 0.51 -0.09 26 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 27 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 73 74 75 A A A Frequencies -- 3148.3181 3153.0553 3154.3695 Red. masses -- 1.1040 1.1033 1.1051 Frc consts -- 6.4474 6.4625 6.4788 IR Inten -- 20.4348 34.9240 18.3011 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 0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 0.00 -0.01 -0.01 -0.08 0.04 0.03 0.01 -0.00 -0.00 6 1 -0.01 -0.00 -0.00 0.55 0.03 0.14 -0.04 -0.00 -0.01 7 1 0.02 0.05 -0.00 -0.04 -0.07 0.01 0.00 0.01 -0.00 8 1 -0.06 0.06 0.08 0.40 -0.42 -0.54 -0.03 0.03 0.04 9 6 -0.06 0.01 -0.06 -0.01 -0.00 -0.01 0.00 0.00 0.00 10 1 0.64 0.07 0.17 0.11 0.01 0.03 -0.01 -0.00 -0.00 11 1 0.07 -0.22 0.54 0.01 -0.03 0.06 -0.00 0.00 -0.00 12 1 -0.00 0.03 -0.01 0.00 0.02 -0.00 -0.00 -0.00 0.00 13 17 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 1 0.00 -0.01 0.04 0.00 0.00 -0.01 0.00 -0.00 0.01 15 1 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 1 0.00 -0.01 0.04 -0.00 0.02 -0.07 0.00 -0.00 0.02 17 1 -0.01 -0.04 -0.00 0.01 0.03 0.00 -0.00 -0.01 -0.00 18 6 0.00 0.02 -0.01 -0.01 -0.00 -0.00 -0.06 0.01 -0.07 19 1 -0.05 -0.01 -0.02 0.05 0.01 0.01 0.62 0.12 0.16 20 1 -0.03 -0.19 0.01 0.00 0.01 -0.00 -0.02 -0.05 -0.01 21 1 0.02 -0.04 0.14 0.01 -0.01 0.04 0.11 -0.21 0.67 22 6 0.03 0.02 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 23 1 -0.23 -0.01 -0.05 0.02 0.00 0.00 0.15 0.01 0.03 24 1 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 1 -0.07 -0.24 0.04 0.01 0.02 -0.00 0.04 0.14 -0.02 26 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 28 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 76 77 78 A A A Frequencies -- 3169.1511 3602.2392 3684.6851 Red. masses -- 1.1032 1.0436 1.0858 Frc consts -- 6.5281 7.9788 8.6859 IR Inten -- 9.8633 225.7846 279.8734 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 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 5 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 9 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 11 1 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 12 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 17 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 14 1 0.00 -0.02 0.06 0.00 -0.00 0.00 0.00 -0.00 -0.00 15 1 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 16 1 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 17 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 21 1 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 22 6 0.05 -0.07 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 23 1 -0.29 -0.03 -0.07 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 1 -0.45 0.52 0.54 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 1 0.12 0.33 -0.06 0.00 -0.00 0.00 -0.00 -0.00 0.00 26 8 0.00 0.00 -0.00 0.03 0.02 -0.02 -0.04 0.01 -0.06 27 1 -0.00 -0.00 -0.00 -0.62 -0.14 -0.28 0.66 0.14 0.26 28 1 -0.00 0.00 0.00 0.05 -0.26 0.67 0.02 -0.24 0.64 ------------------- - 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 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 17 and mass 34.96885 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 8 and mass 15.99491 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Molecular mass: 165.10462 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1018.789845 3347.291068 3545.597249 X 0.999254 -0.038627 -0.000383 Y 0.038624 0.999241 -0.005083 Z 0.000579 0.005064 0.999987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08502 0.02588 0.02443 Rotational constants (GHZ): 1.77146 0.53916 0.50901 Zero-point vibrational energy 666603.0 (Joules/Mol) 159.32194 (Kcal/Mol) Warning -- explicit consideration of 22 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.52 102.45 177.68 200.84 268.90 (Kelvin) 312.31 361.23 367.57 393.03 411.37 439.96 449.30 469.87 503.76 520.35 572.14 608.55 632.36 688.59 717.26 744.78 791.02 1104.77 1140.78 1167.04 1217.61 1326.27 1351.78 1375.86 1389.06 1412.07 1471.29 1504.61 1532.50 1567.39 1614.15 1670.88 1712.36 1784.04 1796.76 1835.97 1917.08 1955.12 1973.30 2058.09 2070.00 2072.27 2085.64 2091.04 2148.64 2156.46 2160.87 2165.68 2173.91 2179.24 2183.40 2191.58 2196.22 2203.15 2462.57 4395.82 4398.32 4407.90 4417.23 4421.59 4431.57 4465.54 4489.53 4499.42 4505.70 4522.81 4529.43 4529.73 4536.54 4538.43 4559.70 5182.82 5301.44 Zero-point correction= 0.253896 (Hartree/Particle) Thermal correction to Energy= 0.267207 Thermal correction to Enthalpy= 0.268151 Thermal correction to Gibbs Free Energy= 0.215118 Sum of electronic and zero-point Energies= -850.685534 Sum of electronic and thermal Energies= -850.672223 Sum of electronic and thermal Enthalpies= -850.671279 Sum of electronic and thermal Free Energies= -850.724312 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 167.675 50.432 111.617 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.213 Rotational 0.889 2.981 30.870 Vibrational 165.897 44.470 39.534 Vibration 1 0.595 1.980 5.127 Vibration 2 0.598 1.968 4.120 Vibration 3 0.610 1.929 3.045 Vibration 4 0.615 1.914 2.810 Vibration 5 0.632 1.858 2.258 Vibration 6 0.646 1.815 1.983 Vibration 7 0.663 1.761 1.723 Vibration 8 0.666 1.754 1.692 Vibration 9 0.676 1.723 1.576 Vibration 10 0.684 1.700 1.498 Vibration 11 0.696 1.663 1.385 Vibration 12 0.701 1.650 1.350 Vibration 13 0.710 1.622 1.277 Vibration 14 0.727 1.575 1.166 Vibration 15 0.736 1.551 1.115 Vibration 16 0.764 1.475 0.971 Vibration 17 0.785 1.420 0.882 Vibration 18 0.800 1.384 0.828 Vibration 19 0.835 1.298 0.714 Vibration 20 0.854 1.253 0.662 Vibration 21 0.873 1.211 0.615 Vibration 22 0.905 1.140 0.545 Q Log10(Q) Ln(Q) Total Bot 0.112846D-98 -98.947514 -227.835070 Total V=0 0.685943D+18 17.836288 41.069570 Vib (Bot) 0.108721-112 -112.963686 -260.108499 Vib (Bot) 1 0.483795D+01 0.684661 1.576490 Vib (Bot) 2 0.289592D+01 0.461787 1.063303 Vib (Bot) 3 0.165348D+01 0.218398 0.502880 Vib (Bot) 4 0.145685D+01 0.163415 0.376278 Vib (Bot) 5 0.107206D+01 0.030218 0.069579 Vib (Bot) 6 0.912382D+00 -0.039823 -0.091697 Vib (Bot) 7 0.776965D+00 -0.109599 -0.252360 Vib (Bot) 8 0.761955D+00 -0.118071 -0.271868 Vib (Bot) 9 0.706327D+00 -0.150994 -0.347677 Vib (Bot) 10 0.670318D+00 -0.173719 -0.400004 Vib (Bot) 11 0.619877D+00 -0.207695 -0.478235 Vib (Bot) 12 0.604726D+00 -0.218441 -0.502980 Vib (Bot) 13 0.573337D+00 -0.241590 -0.556281 Vib (Bot) 14 0.526905D+00 -0.278267 -0.640734 Vib (Bot) 15 0.506235D+00 -0.295648 -0.680755 Vib (Bot) 16 0.448979D+00 -0.347774 -0.800780 Vib (Bot) 17 0.414196D+00 -0.382794 -0.881416 Vib (Bot) 18 0.393473D+00 -0.405085 -0.932742 Vib (Bot) 19 0.349872D+00 -0.456091 -1.050187 Vib (Bot) 20 0.330115D+00 -0.481335 -1.108315 Vib (Bot) 21 0.312491D+00 -0.505163 -1.163180 Vib (Bot) 22 0.285499D+00 -0.544396 -1.253517 Vib (V=0) 0.660870D+04 3.820116 8.796142 Vib (V=0) 1 0.536372D+01 0.729466 1.679657 Vib (V=0) 2 0.343877D+01 0.536403 1.235114 Vib (V=0) 3 0.222742D+01 0.347802 0.800844 Vib (V=0) 4 0.204027D+01 0.309687 0.713080 Vib (V=0) 5 0.168292D+01 0.226064 0.520532 Vib (V=0) 6 0.154040D+01 0.187635 0.432045 Vib (V=0) 7 0.142395D+01 0.153493 0.353431 Vib (V=0) 8 0.141136D+01 0.149637 0.344553 Vib (V=0) 9 0.136539D+01 0.135256 0.311439 Vib (V=0) 10 0.133626D+01 0.125890 0.289872 Vib (V=0) 11 0.129640D+01 0.112738 0.259588 Vib (V=0) 12 0.128466D+01 0.108789 0.250495 Vib (V=0) 13 0.126073D+01 0.100623 0.231694 Vib (V=0) 14 0.122638D+01 0.088625 0.204068 Vib (V=0) 15 0.121153D+01 0.083334 0.191883 Vib (V=0) 16 0.117200D+01 0.068927 0.158710 Vib (V=0) 17 0.114928D+01 0.060424 0.139131 Vib (V=0) 18 0.113626D+01 0.055476 0.127738 Vib (V=0) 19 0.111025D+01 0.045423 0.104589 Vib (V=0) 20 0.109915D+01 0.041055 0.094533 Vib (V=0) 21 0.108962D+01 0.037275 0.085828 Vib (V=0) 22 0.107577D+01 0.031719 0.073035 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.833859D+08 7.921093 18.238990 Rotational 0.124474D+07 6.095079 14.034439 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009564 -0.000023242 0.000010070 2 6 -0.000008673 0.000005018 0.000001039 3 6 0.000008871 0.000003092 -0.000008438 4 6 -0.000005796 -0.000015408 0.000011799 5 6 0.000001658 0.000012912 -0.000000459 6 1 0.000002191 0.000004626 -0.000000894 7 1 0.000003657 0.000000135 -0.000003591 8 1 0.000001174 0.000004496 -0.000000977 9 6 0.000002846 0.000003462 0.000000524 10 1 -0.000000625 0.000002781 0.000000844 11 1 -0.000001847 -0.000002690 0.000002550 12 1 -0.000000014 -0.000001849 -0.000002175 13 17 0.000003711 0.000010814 0.000001226 14 1 -0.000004701 -0.000005848 0.000001452 15 1 -0.000002338 -0.000001387 -0.000000381 16 1 0.000000735 0.000005128 0.000000809 17 1 0.000002055 0.000005075 -0.000005292 18 6 -0.000007730 0.000003852 -0.000004769 19 1 -0.000001155 -0.000000762 0.000000558 20 1 0.000000355 0.000003039 0.000002280 21 1 -0.000004295 0.000004779 -0.000000840 22 6 0.000001008 -0.000008035 -0.000006925 23 1 -0.000001529 0.000001057 0.000001312 24 1 0.000001510 -0.000004776 0.000004646 25 1 -0.000002507 0.000001176 0.000006629 26 8 0.000010810 0.000015093 -0.000009375 27 1 0.000001276 -0.000009151 0.000006624 28 1 0.000008915 -0.000013386 -0.000008245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023242 RMS 0.000006220 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014377 RMS 0.000003765 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 --- 0.00160 0.00211 0.00265 0.00297 0.00384 Eigenvalues --- 0.00396 0.00470 0.00562 0.02189 0.02783 Eigenvalues --- 0.03207 0.03659 0.03910 0.03945 0.04090 Eigenvalues --- 0.04424 0.04498 0.04547 0.04641 0.04667 Eigenvalues --- 0.04744 0.04758 0.04865 0.06296 0.06773 Eigenvalues --- 0.07100 0.07164 0.07843 0.08137 0.09854 Eigenvalues --- 0.10963 0.11354 0.12593 0.12647 0.12805 Eigenvalues --- 0.12884 0.12919 0.13193 0.13319 0.13692 Eigenvalues --- 0.14119 0.14484 0.14758 0.14967 0.15665 Eigenvalues --- 0.16184 0.16901 0.17288 0.18216 0.18854 Eigenvalues --- 0.19171 0.22493 0.23313 0.26989 0.28647 Eigenvalues --- 0.29211 0.29579 0.30796 0.32710 0.33358 Eigenvalues --- 0.33680 0.33774 0.33883 0.34070 0.34289 Eigenvalues --- 0.34330 0.34417 0.34452 0.34521 0.34549 Eigenvalues --- 0.34761 0.34896 0.35036 0.35185 0.35382 Eigenvalues --- 0.35588 0.47727 0.47885 Angle between quadratic step and forces= 68.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025341 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88311 0.00000 0.00000 -0.00000 -0.00000 2.88310 R2 2.86729 0.00001 0.00000 0.00002 0.00002 2.86731 R3 2.86518 0.00000 0.00000 0.00000 0.00000 2.86518 R4 3.05327 0.00001 0.00000 0.00023 0.00023 3.05350 R5 2.89960 0.00001 0.00000 0.00003 0.00003 2.89962 R6 2.07032 0.00000 0.00000 0.00000 0.00000 2.07033 R7 2.07198 -0.00001 0.00000 -0.00001 -0.00001 2.07197 R8 2.90850 0.00001 0.00000 0.00005 0.00005 2.90854 R9 2.06763 0.00000 0.00000 0.00000 0.00000 2.06764 R10 2.07424 -0.00000 0.00000 -0.00001 -0.00001 2.07423 R11 2.88653 0.00001 0.00000 0.00003 0.00003 2.88656 R12 2.88782 0.00000 0.00000 0.00002 0.00002 2.88784 R13 3.55992 -0.00001 0.00000 -0.00013 -0.00013 3.55979 R14 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R15 2.07287 -0.00000 0.00000 -0.00001 -0.00001 2.07286 R16 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R17 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R18 2.06698 0.00000 0.00000 0.00000 0.00000 2.06698 R19 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07248 R20 2.06657 -0.00000 0.00000 -0.00000 -0.00000 2.06656 R21 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 R22 2.06707 0.00001 0.00000 0.00001 0.00001 2.06708 R23 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R24 2.06293 0.00000 0.00000 0.00001 0.00001 2.06294 R25 2.06851 -0.00000 0.00000 -0.00001 -0.00001 2.06850 R26 1.85578 -0.00001 0.00000 -0.00002 -0.00002 1.85576 R27 1.85613 -0.00001 0.00000 -0.00003 -0.00003 1.85610 A1 1.97445 -0.00000 0.00000 0.00003 0.00003 1.97449 A2 2.02653 0.00000 0.00000 0.00005 0.00005 2.02658 A3 1.80322 0.00000 0.00000 -0.00005 -0.00005 1.80317 A4 1.98617 0.00000 0.00000 0.00005 0.00005 1.98622 A5 1.85334 0.00000 0.00000 -0.00002 -0.00002 1.85332 A6 1.78943 -0.00001 0.00000 -0.00010 -0.00010 1.78933 A7 2.03074 -0.00001 0.00000 -0.00004 -0.00004 2.03070 A8 1.88997 0.00001 0.00000 0.00002 0.00002 1.88998 A9 1.83462 -0.00000 0.00000 -0.00004 -0.00004 1.83459 A10 1.93696 0.00000 0.00000 0.00000 0.00000 1.93696 A11 1.91414 0.00001 0.00000 0.00002 0.00002 1.91416 A12 1.84619 -0.00000 0.00000 0.00004 0.00004 1.84623 A13 2.02039 0.00001 0.00000 0.00003 0.00003 2.02042 A14 1.92236 -0.00000 0.00000 -0.00002 -0.00002 1.92234 A15 1.91488 -0.00001 0.00000 -0.00004 -0.00004 1.91483 A16 1.88219 -0.00000 0.00000 -0.00001 -0.00001 1.88218 A17 1.85270 -0.00000 0.00000 -0.00000 -0.00000 1.85270 A18 1.86407 0.00000 0.00000 0.00005 0.00005 1.86411 A19 1.99087 0.00000 0.00000 -0.00002 -0.00002 1.99085 A20 1.92302 -0.00000 0.00000 -0.00003 -0.00003 1.92299 A21 1.87720 0.00000 0.00000 0.00004 0.00004 1.87724 A22 1.94431 -0.00000 0.00000 -0.00004 -0.00004 1.94427 A23 1.86541 -0.00000 0.00000 0.00003 0.00003 1.86544 A24 1.85578 -0.00000 0.00000 0.00003 0.00003 1.85581 A25 1.92935 -0.00000 0.00000 -0.00001 -0.00001 1.92933 A26 1.90148 -0.00000 0.00000 -0.00001 -0.00001 1.90148 A27 1.96227 0.00000 0.00000 -0.00001 -0.00001 1.96227 A28 1.88822 0.00000 0.00000 0.00001 0.00001 1.88824 A29 1.88891 0.00000 0.00000 -0.00000 -0.00000 1.88890 A30 1.89188 0.00000 0.00000 0.00002 0.00002 1.89190 A31 1.93664 -0.00000 0.00000 -0.00001 -0.00001 1.93663 A32 1.94418 0.00000 0.00000 0.00001 0.00001 1.94419 A33 1.90268 -0.00000 0.00000 -0.00001 -0.00001 1.90267 A34 1.89927 0.00000 0.00000 -0.00000 -0.00000 1.89927 A35 1.88888 0.00000 0.00000 0.00001 0.00001 1.88888 A36 1.89083 0.00000 0.00000 0.00001 0.00001 1.89083 A37 1.94817 0.00000 0.00000 0.00002 0.00002 1.94819 A38 1.88383 -0.00000 0.00000 -0.00005 -0.00005 1.88378 A39 1.95406 0.00001 0.00000 0.00004 0.00004 1.95409 A40 1.88024 0.00000 0.00000 0.00000 0.00000 1.88024 A41 1.91188 -0.00000 0.00000 0.00000 0.00000 1.91188 A42 1.88281 -0.00000 0.00000 -0.00001 -0.00001 1.88280 A43 1.94444 -0.00001 0.00000 -0.00003 -0.00003 1.94441 A44 1.95836 -0.00000 0.00000 -0.00002 -0.00002 1.95835 A45 1.88200 -0.00000 0.00000 -0.00001 -0.00001 1.88199 A46 1.90715 0.00000 0.00000 0.00001 0.00001 1.90716 A47 1.87915 0.00001 0.00000 0.00005 0.00005 1.87920 A48 1.89014 0.00000 0.00000 -0.00001 -0.00001 1.89013 A49 1.95521 -0.00001 0.00000 -0.00007 -0.00007 1.95515 A50 1.96622 0.00000 0.00000 -0.00004 -0.00004 1.96618 A51 1.87074 0.00000 0.00000 -0.00001 -0.00001 1.87073 D1 -3.09745 0.00000 0.00000 0.00018 0.00018 -3.09727 D2 -0.90237 0.00000 0.00000 0.00017 0.00017 -0.90221 D3 1.06462 0.00000 0.00000 0.00020 0.00020 1.06483 D4 0.84231 -0.00000 0.00000 0.00001 0.00001 0.84232 D5 3.03739 -0.00000 0.00000 0.00000 0.00000 3.03739 D6 -1.27880 -0.00000 0.00000 0.00004 0.00004 -1.27876 D7 -1.10131 0.00001 0.00000 0.00014 0.00014 -1.10116 D8 1.09377 0.00000 0.00000 0.00013 0.00013 1.09390 D9 3.06077 0.00001 0.00000 0.00017 0.00017 3.06094 D10 3.00017 0.00000 0.00000 -0.00005 -0.00005 3.00012 D11 -1.21998 -0.00000 0.00000 -0.00007 -0.00007 -1.22004 D12 0.84966 -0.00000 0.00000 -0.00010 -0.00010 0.84956 D13 -0.92069 0.00000 0.00000 0.00011 0.00011 -0.92057 D14 1.14235 0.00000 0.00000 0.00010 0.00010 1.14245 D15 -3.07120 0.00000 0.00000 0.00007 0.00007 -3.07113 D16 1.03438 -0.00000 0.00000 0.00000 0.00000 1.03438 D17 3.09742 -0.00000 0.00000 -0.00002 -0.00002 3.09740 D18 -1.11613 -0.00000 0.00000 -0.00004 -0.00004 -1.11618 D19 3.12167 0.00000 0.00000 0.00024 0.00024 3.12191 D20 -1.01677 0.00000 0.00000 0.00023 0.00023 -1.01655 D21 1.06325 0.00000 0.00000 0.00020 0.00020 1.06345 D22 0.78350 0.00000 0.00000 0.00008 0.00008 0.78357 D23 2.92823 0.00000 0.00000 0.00007 0.00007 2.92830 D24 -1.27493 -0.00000 0.00000 0.00003 0.00003 -1.27489 D25 -1.20990 0.00000 0.00000 0.00014 0.00014 -1.20976 D26 0.93484 -0.00000 0.00000 0.00013 0.00013 0.93497 D27 3.01486 -0.00000 0.00000 0.00010 0.00010 3.01496 D28 3.03435 -0.00000 0.00000 -0.00027 -0.00027 3.03409 D29 -1.13792 -0.00000 0.00000 -0.00035 -0.00035 -1.13827 D30 -1.16707 -0.00000 0.00000 -0.00026 -0.00026 -1.16733 D31 0.94384 -0.00000 0.00000 -0.00035 -0.00035 0.94349 D32 0.92150 0.00000 0.00000 -0.00026 -0.00026 0.92123 D33 3.03241 -0.00000 0.00000 -0.00035 -0.00035 3.03206 D34 3.13824 0.00000 0.00000 -0.00003 -0.00003 3.13821 D35 -1.00448 0.00000 0.00000 -0.00004 -0.00004 -1.00451 D36 1.04266 0.00000 0.00000 -0.00002 -0.00002 1.04264 D37 0.96703 0.00000 0.00000 -0.00003 -0.00003 0.96700 D38 3.10750 0.00000 0.00000 -0.00003 -0.00003 3.10747 D39 -1.12855 0.00000 0.00000 -0.00001 -0.00001 -1.12856 D40 -1.06646 -0.00000 0.00000 -0.00009 -0.00009 -1.06655 D41 1.07400 -0.00000 0.00000 -0.00009 -0.00009 1.07391 D42 3.12114 -0.00000 0.00000 -0.00007 -0.00007 3.12106 D43 -0.97071 0.00000 0.00000 0.00020 0.00020 -0.97052 D44 3.11068 0.00000 0.00000 0.00029 0.00029 3.11097 D45 1.09489 0.00000 0.00000 0.00025 0.00025 1.09514 D46 -3.13227 -0.00000 0.00000 0.00020 0.00020 -3.13207 D47 0.94912 0.00000 0.00000 0.00030 0.00030 0.94942 D48 -1.06667 0.00000 0.00000 0.00026 0.00026 -1.06641 D49 1.15833 -0.00000 0.00000 0.00016 0.00016 1.15849 D50 -1.04346 0.00000 0.00000 0.00025 0.00025 -1.04321 D51 -3.05925 0.00000 0.00000 0.00021 0.00021 -3.05904 D52 -3.10038 0.00000 0.00000 0.00014 0.00014 -3.10024 D53 -1.02772 0.00000 0.00000 0.00015 0.00015 -1.02757 D54 1.06979 0.00000 0.00000 0.00016 0.00016 1.06995 D55 -0.90978 -0.00000 0.00000 0.00005 0.00005 -0.90973 D56 1.16288 -0.00000 0.00000 0.00005 0.00005 1.16293 D57 -3.02280 0.00000 0.00000 0.00007 0.00007 -3.02273 D58 1.11048 -0.00000 0.00000 0.00009 0.00009 1.11056 D59 -3.10005 -0.00000 0.00000 0.00009 0.00009 -3.09996 D60 -1.00254 -0.00000 0.00000 0.00010 0.00010 -1.00244 D61 -3.07482 -0.00000 0.00000 -0.00019 -0.00019 -3.07501 D62 -0.95588 -0.00000 0.00000 -0.00019 -0.00019 -0.95607 D63 1.12975 -0.00000 0.00000 -0.00018 -0.00018 1.12957 D64 0.98058 -0.00000 0.00000 -0.00011 -0.00011 0.98047 D65 3.09952 -0.00000 0.00000 -0.00011 -0.00011 3.09942 D66 -1.09803 -0.00000 0.00000 -0.00010 -0.00010 -1.09813 D67 -1.04559 0.00000 0.00000 -0.00014 -0.00014 -1.04573 D68 1.07336 0.00000 0.00000 -0.00014 -0.00014 1.07321 D69 -3.12419 0.00000 0.00000 -0.00014 -0.00014 -3.12433 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000934 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-1.162269D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5257 -DE/DX = 0.0 ! ! R2 R(1,18) 1.5173 -DE/DX = 0.0 ! ! R3 R(1,22) 1.5162 -DE/DX = 0.0 ! ! R4 R(1,26) 1.6157 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5344 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0956 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0964 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5391 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0976 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5275 -DE/DX = 0.0 ! ! R12 R(4,9) 1.5282 -DE/DX = 0.0 ! ! R13 R(4,13) 1.8838 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0935 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0969 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0926 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0934 -DE/DX = 0.0 ! ! R18 R(9,11) 1.0938 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0967 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0936 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0948 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0938 -DE/DX = 0.0 ! ! R23 R(22,23) 1.094 -DE/DX = 0.0 ! ! R24 R(22,24) 1.0917 -DE/DX = 0.0 ! ! R25 R(22,25) 1.0946 -DE/DX = 0.0 ! ! R26 R(26,27) 0.982 -DE/DX = 0.0 ! ! R27 R(26,28) 0.9822 -DE/DX = 0.0 ! ! A1 A(2,1,18) 113.1279 -DE/DX = 0.0 ! ! A2 A(2,1,22) 116.1114 -DE/DX = 0.0 ! ! A3 A(2,1,26) 103.3171 -DE/DX = 0.0 ! ! A4 A(18,1,22) 113.7992 -DE/DX = 0.0 ! ! A5 A(18,1,26) 106.1884 -DE/DX = 0.0 ! ! A6 A(22,1,26) 102.527 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.3527 -DE/DX = 0.0 ! ! A8 A(1,2,16) 108.287 -DE/DX = 0.0 ! ! A9 A(1,2,17) 105.1162 -DE/DX = 0.0 ! ! A10 A(3,2,16) 110.9796 -DE/DX = 0.0 ! ! A11 A(3,2,17) 109.672 -DE/DX = 0.0 ! ! A12 A(16,2,17) 105.7787 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.7598 -DE/DX = 0.0 ! ! A14 A(2,3,14) 110.1429 -DE/DX = 0.0 ! ! A15 A(2,3,15) 109.7144 -DE/DX = 0.0 ! ! A16 A(4,3,14) 107.8416 -DE/DX = 0.0 ! ! A17 A(4,3,15) 106.152 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.8032 -DE/DX = 0.0 ! ! A19 A(3,4,5) 114.0685 -DE/DX = 0.0 ! ! A20 A(3,4,9) 110.1811 -DE/DX = 0.0 ! ! A21 A(3,4,13) 107.5558 -DE/DX = 0.0 ! ! A22 A(5,4,9) 111.401 -DE/DX = 0.0 ! ! A23 A(5,4,13) 106.8801 -DE/DX = 0.0 ! ! A24 A(9,4,13) 106.3284 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.5434 -DE/DX = 0.0 ! ! A26 A(4,5,7) 108.9469 -DE/DX = 0.0 ! ! A27 A(4,5,8) 112.4298 -DE/DX = 0.0 ! ! A28 A(6,5,7) 108.1872 -DE/DX = 0.0 ! ! A29 A(6,5,8) 108.2264 -DE/DX = 0.0 ! ! A30 A(7,5,8) 108.397 -DE/DX = 0.0 ! ! A31 A(4,9,10) 110.9613 -DE/DX = 0.0 ! ! A32 A(4,9,11) 111.3936 -DE/DX = 0.0 ! ! A33 A(4,9,12) 109.0158 -DE/DX = 0.0 ! ! A34 A(10,9,11) 108.8202 -DE/DX = 0.0 ! ! A35 A(10,9,12) 108.2247 -DE/DX = 0.0 ! ! A36 A(11,9,12) 108.3363 -DE/DX = 0.0 ! ! A37 A(1,18,19) 111.622 -DE/DX = 0.0 ! ! A38 A(1,18,20) 107.9354 -DE/DX = 0.0 ! ! A39 A(1,18,21) 111.9592 -DE/DX = 0.0 ! ! A40 A(19,18,20) 107.7297 -DE/DX = 0.0 ! ! A41 A(19,18,21) 109.5424 -DE/DX = 0.0 ! ! A42 A(20,18,21) 107.8773 -DE/DX = 0.0 ! ! A43 A(1,22,23) 111.4081 -DE/DX = 0.0 ! ! A44 A(1,22,24) 112.2059 -DE/DX = 0.0 ! ! A45 A(1,22,25) 107.8304 -DE/DX = 0.0 ! ! A46 A(23,22,24) 109.2715 -DE/DX = 0.0 ! ! A47 A(23,22,25) 107.6671 -DE/DX = 0.0 ! ! A48 A(24,22,25) 108.2969 -DE/DX = 0.0 ! ! A49 A(1,26,27) 112.0253 -DE/DX = 0.0 ! ! A50 A(1,26,28) 112.6561 -DE/DX = 0.0 ! ! A51 A(27,26,28) 107.1853 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -177.4709 -DE/DX = 0.0 ! ! D2 D(18,1,2,16) -51.7022 -DE/DX = 0.0 ! ! D3 D(18,1,2,17) 60.9985 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 48.2609 -DE/DX = 0.0 ! ! D5 D(22,1,2,16) 174.0296 -DE/DX = 0.0 ! ! D6 D(22,1,2,17) -73.2697 -DE/DX = 0.0 ! ! D7 D(26,1,2,3) -63.1003 -DE/DX = 0.0 ! ! D8 D(26,1,2,16) 62.6685 -DE/DX = 0.0 ! ! D9 D(26,1,2,17) 175.3691 -DE/DX = 0.0 ! ! D10 D(2,1,18,19) 171.8971 -DE/DX = 0.0 ! ! D11 D(2,1,18,20) -69.8994 -DE/DX = 0.0 ! ! D12 D(2,1,18,21) 48.6818 -DE/DX = 0.0 ! ! D13 D(22,1,18,19) -52.7514 -DE/DX = 0.0 ! ! D14 D(22,1,18,20) 65.452 -DE/DX = 0.0 ! ! D15 D(22,1,18,21) -175.9668 -DE/DX = 0.0 ! ! D16 D(26,1,18,19) 59.2655 -DE/DX = 0.0 ! ! D17 D(26,1,18,20) 177.469 -DE/DX = 0.0 ! ! D18 D(26,1,18,21) -63.9498 -DE/DX = 0.0 ! ! D19 D(2,1,22,23) 178.8587 -DE/DX = 0.0 ! ! D20 D(2,1,22,24) -58.2569 -DE/DX = 0.0 ! ! D21 D(2,1,22,25) 60.9197 -DE/DX = 0.0 ! ! D22 D(18,1,22,23) 44.891 -DE/DX = 0.0 ! ! D23 D(18,1,22,24) 167.7755 -DE/DX = 0.0 ! ! D24 D(18,1,22,25) -73.048 -DE/DX = 0.0 ! ! D25 D(26,1,22,23) -69.3221 -DE/DX = 0.0 ! ! D26 D(26,1,22,24) 53.5624 -DE/DX = 0.0 ! ! D27 D(26,1,22,25) 172.7389 -DE/DX = 0.0 ! ! D28 D(2,1,26,27) 173.8557 -DE/DX = 0.0 ! ! D29 D(2,1,26,28) -65.1981 -DE/DX = 0.0 ! ! D30 D(18,1,26,27) -66.8681 -DE/DX = 0.0 ! ! D31 D(18,1,26,28) 54.0781 -DE/DX = 0.0 ! ! D32 D(22,1,26,27) 52.7979 -DE/DX = 0.0 ! ! D33 D(22,1,26,28) 173.7442 -DE/DX = 0.0 ! ! D34 D(1,2,3,4) 179.8079 -DE/DX = 0.0 ! ! D35 D(1,2,3,14) -57.5524 -DE/DX = 0.0 ! ! D36 D(1,2,3,15) 59.7398 -DE/DX = 0.0 ! ! D37 D(16,2,3,4) 55.4068 -DE/DX = 0.0 ! ! D38 D(16,2,3,14) 178.0466 -DE/DX = 0.0 ! ! D39 D(16,2,3,15) -64.6613 -DE/DX = 0.0 ! ! D40 D(17,2,3,4) -61.1039 -DE/DX = 0.0 ! ! D41 D(17,2,3,14) 61.5359 -DE/DX = 0.0 ! ! D42 D(17,2,3,15) 178.828 -DE/DX = 0.0 ! ! D43 D(2,3,4,5) -55.6178 -DE/DX = 0.0 ! ! D44 D(2,3,4,9) 178.2288 -DE/DX = 0.0 ! ! D45 D(2,3,4,13) 62.7328 -DE/DX = 0.0 ! ! D46 D(14,3,4,5) -179.466 -DE/DX = 0.0 ! ! D47 D(14,3,4,9) 54.3806 -DE/DX = 0.0 ! ! D48 D(14,3,4,13) -61.1154 -DE/DX = 0.0 ! ! D49 D(15,3,4,5) 66.3675 -DE/DX = 0.0 ! ! D50 D(15,3,4,9) -59.7859 -DE/DX = 0.0 ! ! D51 D(15,3,4,13) -175.2819 -DE/DX = 0.0 ! ! D52 D(3,4,5,6) -177.6388 -DE/DX = 0.0 ! ! D53 D(3,4,5,7) -58.884 -DE/DX = 0.0 ! ! D54 D(3,4,5,8) 61.2943 -DE/DX = 0.0 ! ! D55 D(9,4,5,6) -52.1268 -DE/DX = 0.0 ! ! D56 D(9,4,5,7) 66.628 -DE/DX = 0.0 ! ! D57 D(9,4,5,8) -173.1938 -DE/DX = 0.0 ! ! D58 D(13,4,5,6) 63.6257 -DE/DX = 0.0 ! ! D59 D(13,4,5,7) -177.6195 -DE/DX = 0.0 ! ! D60 D(13,4,5,8) -57.4413 -DE/DX = 0.0 ! ! D61 D(3,4,9,10) -176.1744 -DE/DX = 0.0 ! ! D62 D(3,4,9,11) -54.7679 -DE/DX = 0.0 ! ! D63 D(3,4,9,12) 64.7302 -DE/DX = 0.0 ! ! D64 D(5,4,9,10) 56.1831 -DE/DX = 0.0 ! ! D65 D(5,4,9,11) 177.5897 -DE/DX = 0.0 ! ! D66 D(5,4,9,12) -62.9123 -DE/DX = 0.0 ! ! D67 D(13,4,9,10) -59.9077 -DE/DX = 0.0 ! ! D68 D(13,4,9,11) 61.4988 -DE/DX = 0.0 ! ! D69 D(13,4,9,12) -179.0031 -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 0.576784D+01 0.146604D+02 0.489017D+02 x -0.587798D+00 -0.149403D+01 -0.498356D+01 y 0.254193D+01 0.646093D+01 0.215514D+02 z -0.514403D+01 -0.130748D+02 -0.436129D+02 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 0.124444D+03 0.184407D+02 0.205180D+02 aniso 0.188708D+02 0.279637D+01 0.311138D+01 xx 0.118273D+03 0.175263D+02 0.195006D+02 yx 0.714035D+01 0.105809D+01 0.117728D+01 yy 0.127063D+03 0.188288D+02 0.209499D+02 zx 0.102036D+01 0.151202D+00 0.168234D+00 zy -0.615666D+01 -0.912323D+00 -0.101510D+01 zz 0.127995D+03 0.189668D+02 0.211035D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.13499717 0.22617982 -0.05400597 6 -0.28817011 -1.22928862 -2.53804744 6 2.22915536 -1.76318816 -3.87434038 6 2.04542716 -3.24030158 -6.37308606 6 0.67421453 -5.77026034 -6.14694992 1 0.67543040 -6.76037213 -7.96069762 1 1.66698414 -6.95259817 -4.76373913 1 -1.28449290 -5.55244682 -5.53143993 6 4.66961276 -3.56411460 -7.53425204 1 4.55392081 -4.49880475 -9.37341703 1 5.61963312 -1.74360563 -7.77007025 1 5.82253904 -4.74345443 -6.27921681 17 0.17713567 -1.25278340 -8.66049852 1 3.22166705 0.00963055 -4.25793007 1 3.45744089 -2.88138323 -2.63199691 1 -1.33441517 -2.98346337 -2.19969716 1 -1.49869585 -0.07890924 -3.76457360 6 -2.68709812 0.57694696 1.20499702 1 -2.49771246 1.38212494 3.09880963 1 -3.78413555 1.90724220 0.06158450 1 -3.74738207 -1.19439125 1.30961436 6 1.47795068 2.59411188 -0.07730104 1 1.45506122 3.54086065 1.76042938 1 3.43008579 2.20245593 -0.61716071 1 0.66942579 3.89757816 -1.46509725 8 1.45896053 -1.64304746 1.75921186 1 1.86083579 -0.85475908 3.39047564 1 0.55991677 -3.22593059 2.12171053 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.576784D+01 0.146604D+02 0.489017D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.576784D+01 0.146604D+02 0.489017D+02 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 0.124444D+03 0.184407D+02 0.205180D+02 aniso 0.188708D+02 0.279637D+01 0.311138D+01 xx 0.118539D+03 0.175657D+02 0.195445D+02 yx -0.707013D+01 -0.104769D+01 -0.116571D+01 yy 0.122695D+03 0.181816D+02 0.202297D+02 zx 0.360022D+01 0.533497D+00 0.593595D+00 zy -0.274087D+01 -0.406156D+00 -0.451909D+00 zz 0.132097D+03 0.195747D+02 0.217798D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-15\Freq\RB3LYP\6-31G(d)\C8H18Cl1O1(1+)\BESSELMAN\24 -Dec-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d) Freq\\C8H18OCl(+1) protonated 2-chloro,2-5-hexan-2-ol\\1,1\C,-0 .0709742234,-0.1216923133,-0.0199798831\C,0.0006595624,-0.011795913,1. 5000450878\C,1.4042291076,-0.0382892551,2.1194592022\C,1.4608474039,0. 0780722098,3.6531194159\C,0.7588040825,1.3149354261,4.2103599654\H,0.8 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I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 47 minutes 41.1 seconds. Elapsed time: 0 days 0 hours 3 minutes 59.7 seconds. File lengths (MBytes): RWF= 188 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 16:18:07 2020.