Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513763/Gau-15614.inp" -scrdir="/scratch/webmo-13362/513763/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15615. 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 22-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ c-t pseudoionone C13H20O ------------------------ Symbolic Z-matrix: Charge = 0 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 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 H 11 B11 10 A10 9 D9 0 H 11 B12 10 A11 9 D10 0 H 11 B13 10 A12 9 D11 0 O 10 B14 9 A13 8 D12 0 H 9 B15 8 A14 7 D13 0 H 8 B16 7 A15 6 D14 0 H 7 B17 6 A16 5 D15 0 C 6 B18 5 A17 4 D16 0 H 19 B19 6 A18 5 D17 0 H 19 B20 6 A19 5 D18 0 H 19 B21 6 A20 5 D19 0 H 5 B22 4 A21 3 D20 0 H 5 B23 4 A22 3 D21 0 H 4 B24 3 A23 2 D22 0 H 4 B25 3 A24 2 D23 0 H 3 B26 2 A25 1 D24 0 C 2 B27 1 A26 3 D25 0 H 28 B28 2 A27 1 D26 0 H 28 B29 2 A28 1 D27 0 H 28 B30 2 A29 1 D28 0 H 1 B31 2 A30 3 D29 0 H 1 B32 2 A31 3 D30 0 H 1 B33 2 A32 3 D31 0 Variables: B1 1.50994 B2 1.34252 B3 1.50789 B4 1.5563 B5 1.51173 B6 1.35574 B7 1.44572 B8 1.35189 B9 1.48029 B10 1.51997 B11 1.09108 B12 1.09733 B13 1.09686 B14 1.22654 B15 1.089 B16 1.08751 B17 1.09026 B18 1.50664 B19 1.0904 B20 1.0976 B21 1.09853 B22 1.09822 B23 1.09602 B24 1.09711 B25 1.09493 B26 1.0907 B27 1.51003 B28 1.09201 B29 1.09873 B30 1.09843 B31 1.09407 B32 1.09882 B33 1.0989 A1 120.85937 A2 127.85531 A3 112.48395 A4 113.13456 A5 119.78354 A6 126.96226 A7 124.59594 A8 121.16468 A9 116.63434 A10 109.59999 A11 110.27906 A12 110.68123 A13 122.22899 A14 120.68634 A15 119.41554 A16 117.4805 A17 115.65408 A18 113.58291 A19 110.82465 A20 110.06777 A21 108.08631 A22 108.59199 A23 109.27776 A24 111.21729 A25 117.28672 A26 114.59205 A27 113.30988 A28 110.66695 A29 110.70174 A30 111.88102 A31 111.10023 A32 111.1844 D1 -178.75882 D2 97.66264 D3 178.07922 D4 -100.95194 D5 -0.45522 D6 179.94598 D7 179.89291 D8 -179.83374 D9 178.01503 D10 -61.26436 D11 56.68897 D12 0.0578 D13 -0.09078 D14 -0.09622 D15 179.26435 D16 78.63218 D17 -174.50897 D18 -52.84835 D19 64.31398 D20 -59.86788 D21 55.67443 D22 -142.56658 D23 -25.57351 D24 -0.78551 D25 179.7108 D26 178.11624 D27 -60.54491 D28 56.87482 D29 -0.67235 D30 120.23764 D31 -121.66582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5099 estimate D2E/DX2 ! ! R2 R(1,32) 1.0941 estimate D2E/DX2 ! ! R3 R(1,33) 1.0988 estimate D2E/DX2 ! ! R4 R(1,34) 1.0989 estimate D2E/DX2 ! ! R5 R(2,3) 1.3425 estimate D2E/DX2 ! ! R6 R(2,28) 1.51 estimate D2E/DX2 ! ! R7 R(3,4) 1.5079 estimate D2E/DX2 ! ! R8 R(3,27) 1.0907 estimate D2E/DX2 ! ! R9 R(4,5) 1.5563 estimate D2E/DX2 ! ! R10 R(4,25) 1.0971 estimate D2E/DX2 ! ! R11 R(4,26) 1.0949 estimate D2E/DX2 ! ! R12 R(5,6) 1.5117 estimate D2E/DX2 ! ! R13 R(5,23) 1.0982 estimate D2E/DX2 ! ! R14 R(5,24) 1.096 estimate D2E/DX2 ! ! R15 R(6,7) 1.3557 estimate D2E/DX2 ! ! R16 R(6,19) 1.5066 estimate D2E/DX2 ! ! R17 R(7,8) 1.4457 estimate D2E/DX2 ! ! R18 R(7,18) 1.0903 estimate D2E/DX2 ! ! R19 R(8,9) 1.3519 estimate D2E/DX2 ! ! R20 R(8,17) 1.0875 estimate D2E/DX2 ! ! R21 R(9,10) 1.4803 estimate D2E/DX2 ! ! R22 R(9,16) 1.089 estimate D2E/DX2 ! ! R23 R(10,11) 1.52 estimate D2E/DX2 ! ! R24 R(10,15) 1.2265 estimate D2E/DX2 ! ! R25 R(11,12) 1.0911 estimate D2E/DX2 ! ! R26 R(11,13) 1.0973 estimate D2E/DX2 ! ! R27 R(11,14) 1.0969 estimate D2E/DX2 ! ! R28 R(19,20) 1.0904 estimate D2E/DX2 ! ! R29 R(19,21) 1.0976 estimate D2E/DX2 ! ! R30 R(19,22) 1.0985 estimate D2E/DX2 ! ! R31 R(28,29) 1.092 estimate D2E/DX2 ! ! R32 R(28,30) 1.0987 estimate D2E/DX2 ! ! R33 R(28,31) 1.0984 estimate D2E/DX2 ! ! A1 A(2,1,32) 111.881 estimate D2E/DX2 ! ! A2 A(2,1,33) 111.1002 estimate D2E/DX2 ! ! A3 A(2,1,34) 111.1844 estimate D2E/DX2 ! ! A4 A(32,1,33) 108.0929 estimate D2E/DX2 ! ! A5 A(32,1,34) 108.1121 estimate D2E/DX2 ! ! A6 A(33,1,34) 106.2361 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.8594 estimate D2E/DX2 ! ! A8 A(1,2,28) 114.592 estimate D2E/DX2 ! ! A9 A(3,2,28) 124.5479 estimate D2E/DX2 ! ! A10 A(2,3,4) 127.8553 estimate D2E/DX2 ! ! A11 A(2,3,27) 117.2867 estimate D2E/DX2 ! ! A12 A(4,3,27) 114.8303 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.484 estimate D2E/DX2 ! ! A14 A(3,4,25) 109.2778 estimate D2E/DX2 ! ! A15 A(3,4,26) 111.2173 estimate D2E/DX2 ! ! A16 A(5,4,25) 107.8669 estimate D2E/DX2 ! ! A17 A(5,4,26) 109.4934 estimate D2E/DX2 ! ! A18 A(25,4,26) 106.2548 estimate D2E/DX2 ! ! A19 A(4,5,6) 113.1346 estimate D2E/DX2 ! ! A20 A(4,5,23) 108.0863 estimate D2E/DX2 ! ! A21 A(4,5,24) 108.592 estimate D2E/DX2 ! ! A22 A(6,5,23) 109.9951 estimate D2E/DX2 ! ! A23 A(6,5,24) 109.9878 estimate D2E/DX2 ! ! A24 A(23,5,24) 106.8282 estimate D2E/DX2 ! ! A25 A(5,6,7) 119.7835 estimate D2E/DX2 ! ! A26 A(5,6,19) 115.6541 estimate D2E/DX2 ! ! A27 A(7,6,19) 124.5609 estimate D2E/DX2 ! ! A28 A(6,7,8) 126.9623 estimate D2E/DX2 ! ! A29 A(6,7,18) 117.4805 estimate D2E/DX2 ! ! A30 A(8,7,18) 115.5567 estimate D2E/DX2 ! ! A31 A(7,8,9) 124.5959 estimate D2E/DX2 ! ! A32 A(7,8,17) 119.4155 estimate D2E/DX2 ! ! A33 A(9,8,17) 115.9885 estimate D2E/DX2 ! ! A34 A(8,9,10) 121.1647 estimate D2E/DX2 ! ! A35 A(8,9,16) 120.6863 estimate D2E/DX2 ! ! A36 A(10,9,16) 118.149 estimate D2E/DX2 ! ! A37 A(9,10,11) 116.6343 estimate D2E/DX2 ! ! A38 A(9,10,15) 122.229 estimate D2E/DX2 ! ! A39 A(11,10,15) 121.1366 estimate D2E/DX2 ! ! A40 A(10,11,12) 109.6 estimate D2E/DX2 ! ! A41 A(10,11,13) 110.2791 estimate D2E/DX2 ! ! A42 A(10,11,14) 110.6812 estimate D2E/DX2 ! ! A43 A(12,11,13) 109.5821 estimate D2E/DX2 ! ! A44 A(12,11,14) 109.8617 estimate D2E/DX2 ! ! A45 A(13,11,14) 106.7955 estimate D2E/DX2 ! ! A46 A(6,19,20) 113.5829 estimate D2E/DX2 ! ! A47 A(6,19,21) 110.8247 estimate D2E/DX2 ! ! A48 A(6,19,22) 110.0678 estimate D2E/DX2 ! ! A49 A(20,19,21) 107.9022 estimate D2E/DX2 ! ! A50 A(20,19,22) 107.9607 estimate D2E/DX2 ! ! A51 A(21,19,22) 106.1885 estimate D2E/DX2 ! ! A52 A(2,28,29) 113.3099 estimate D2E/DX2 ! ! A53 A(2,28,30) 110.6669 estimate D2E/DX2 ! ! A54 A(2,28,31) 110.7017 estimate D2E/DX2 ! ! A55 A(29,28,30) 107.8937 estimate D2E/DX2 ! ! A56 A(29,28,31) 107.7988 estimate D2E/DX2 ! ! A57 A(30,28,31) 106.158 estimate D2E/DX2 ! ! D1 D(32,1,2,3) -0.6723 estimate D2E/DX2 ! ! D2 D(32,1,2,28) 179.0385 estimate D2E/DX2 ! ! D3 D(33,1,2,3) 120.2376 estimate D2E/DX2 ! ! D4 D(33,1,2,28) -60.0516 estimate D2E/DX2 ! ! D5 D(34,1,2,3) -121.6658 estimate D2E/DX2 ! ! D6 D(34,1,2,28) 58.045 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -178.7588 estimate D2E/DX2 ! ! D8 D(1,2,3,27) -0.7855 estimate D2E/DX2 ! ! D9 D(28,2,3,4) 1.5604 estimate D2E/DX2 ! ! D10 D(28,2,3,27) 179.5338 estimate D2E/DX2 ! ! D11 D(1,2,28,29) 178.1162 estimate D2E/DX2 ! ! D12 D(1,2,28,30) -60.5449 estimate D2E/DX2 ! ! D13 D(1,2,28,31) 56.8748 estimate D2E/DX2 ! ! D14 D(3,2,28,29) -2.1852 estimate D2E/DX2 ! ! D15 D(3,2,28,30) 119.1537 estimate D2E/DX2 ! ! D16 D(3,2,28,31) -123.4266 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 97.6626 estimate D2E/DX2 ! ! D18 D(2,3,4,25) -142.5666 estimate D2E/DX2 ! ! D19 D(2,3,4,26) -25.5735 estimate D2E/DX2 ! ! D20 D(27,3,4,5) -80.3527 estimate D2E/DX2 ! ! D21 D(27,3,4,25) 39.418 estimate D2E/DX2 ! ! D22 D(27,3,4,26) 156.4111 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 178.0792 estimate D2E/DX2 ! ! D24 D(3,4,5,23) -59.8679 estimate D2E/DX2 ! ! D25 D(3,4,5,24) 55.6744 estimate D2E/DX2 ! ! D26 D(25,4,5,6) 57.4932 estimate D2E/DX2 ! ! D27 D(25,4,5,23) 179.5461 estimate D2E/DX2 ! ! D28 D(25,4,5,24) -64.9116 estimate D2E/DX2 ! ! D29 D(26,4,5,6) -57.7261 estimate D2E/DX2 ! ! D30 D(26,4,5,23) 64.3268 estimate D2E/DX2 ! ! D31 D(26,4,5,24) 179.8691 estimate D2E/DX2 ! ! D32 D(4,5,6,7) -100.9519 estimate D2E/DX2 ! ! D33 D(4,5,6,19) 78.6322 estimate D2E/DX2 ! ! D34 D(23,5,6,7) 138.0695 estimate D2E/DX2 ! ! D35 D(23,5,6,19) -42.3463 estimate D2E/DX2 ! ! D36 D(24,5,6,7) 20.6714 estimate D2E/DX2 ! ! D37 D(24,5,6,19) -159.7445 estimate D2E/DX2 ! ! D38 D(5,6,7,8) -0.4552 estimate D2E/DX2 ! ! D39 D(5,6,7,18) 179.2643 estimate D2E/DX2 ! ! D40 D(19,6,7,8) 180.0 estimate D2E/DX2 ! ! D41 D(19,6,7,18) -0.2804 estimate D2E/DX2 ! ! D42 D(5,6,19,20) -174.509 estimate D2E/DX2 ! ! D43 D(5,6,19,21) -52.8484 estimate D2E/DX2 ! ! D44 D(5,6,19,22) 64.314 estimate D2E/DX2 ! ! D45 D(7,6,19,20) 5.0527 estimate D2E/DX2 ! ! D46 D(7,6,19,21) 126.7134 estimate D2E/DX2 ! ! D47 D(7,6,19,22) -116.1243 estimate D2E/DX2 ! ! D48 D(6,7,8,9) 179.946 estimate D2E/DX2 ! ! D49 D(6,7,8,17) -0.0962 estimate D2E/DX2 ! ! D50 D(18,7,8,9) 0.2218 estimate D2E/DX2 ! ! D51 D(18,7,8,17) -179.8204 estimate D2E/DX2 ! ! D52 D(7,8,9,10) 179.8929 estimate D2E/DX2 ! ! D53 D(7,8,9,16) -0.0908 estimate D2E/DX2 ! ! D54 D(17,8,9,10) -0.0662 estimate D2E/DX2 ! ! D55 D(17,8,9,16) 179.9501 estimate D2E/DX2 ! ! D56 D(8,9,10,11) -179.8337 estimate D2E/DX2 ! ! D57 D(8,9,10,15) 0.0578 estimate D2E/DX2 ! ! D58 D(16,9,10,11) 0.1503 estimate D2E/DX2 ! ! D59 D(16,9,10,15) -179.9581 estimate D2E/DX2 ! ! D60 D(9,10,11,12) 178.015 estimate D2E/DX2 ! ! D61 D(9,10,11,13) -61.2644 estimate D2E/DX2 ! ! D62 D(9,10,11,14) 56.689 estimate D2E/DX2 ! ! D63 D(15,10,11,12) -1.8778 estimate D2E/DX2 ! ! D64 D(15,10,11,13) 118.8428 estimate D2E/DX2 ! ! D65 D(15,10,11,14) -123.2038 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= 165 maximum allowed number of steps= 204. 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 1.509939 3 6 0 1.152459 0.000000 2.198562 4 6 0 1.336261 -0.025789 3.694981 5 6 0 1.614944 -1.458241 4.235791 6 6 0 1.847380 -1.494530 5.729102 7 6 0 3.111486 -1.577063 6.212071 8 6 0 4.333271 -1.647441 5.442393 9 6 0 5.572900 -1.727778 5.975739 10 6 0 6.774458 -1.798651 5.114063 11 6 0 8.116304 -1.890227 5.822143 12 1 0 8.915130 -1.971788 5.083446 13 1 0 8.279719 -1.000927 6.443887 14 1 0 8.141001 -2.756199 6.494894 15 8 0 6.702953 -1.786911 3.889670 16 1 0 5.713465 -1.742329 7.055526 17 1 0 4.281570 -1.637559 4.356161 18 1 0 3.236538 -1.588348 7.295075 19 6 0 0.608752 -1.423748 6.583941 20 1 0 0.818923 -1.356784 7.651797 21 1 0 -0.007906 -0.559149 6.306573 22 1 0 -0.015932 -2.311756 6.416676 23 1 0 0.758941 -2.094251 3.973418 24 1 0 2.486233 -1.866517 3.710990 25 1 0 2.189563 0.608277 3.966084 26 1 0 0.465879 0.395700 4.208449 27 1 0 2.078851 -0.013289 1.623017 28 6 0 -1.373041 0.006930 2.138343 29 1 0 -1.348998 -0.026158 3.229588 30 1 0 -1.931496 0.904902 1.840053 31 1 0 -1.964124 -0.850610 1.789366 32 1 0 1.015187 0.011913 -0.407740 33 1 0 -0.516249 -0.885666 -0.395574 34 1 0 -0.537897 0.872093 -0.397109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509939 0.000000 3 C 2.482305 1.342522 0.000000 4 C 3.929267 2.561380 1.507885 0.000000 5 C 4.761978 3.487805 2.547678 1.556297 0.000000 6 C 6.202342 4.842290 3.896312 2.560487 1.511728 7 C 7.124486 5.854787 4.736367 3.448713 2.481822 8 C 7.149191 6.079103 4.832604 3.829526 2.980098 9 C 8.351760 7.347503 6.065689 5.103698 4.331915 10 C 8.676524 7.881506 6.583476 5.893286 5.244790 11 C 10.165859 9.383094 8.074554 7.346423 6.706028 12 H 10.450307 9.804970 8.512905 7.946949 7.367154 13 H 10.539415 9.690173 8.355984 7.531201 7.035912 14 H 10.772937 9.935910 8.654179 7.848512 7.026924 15 O 7.953122 7.333876 6.071315 5.651622 5.110348 16 H 9.244449 8.150640 6.886842 5.779246 4.982920 17 H 6.323731 5.395778 4.138619 3.421959 2.675358 18 H 8.137331 6.816585 5.730679 4.360427 3.464927 19 C 6.763573 5.305011 4.642653 3.290844 2.554882 20 H 7.814186 6.343022 5.629377 4.206612 3.508994 21 H 6.331316 4.829121 4.305212 2.985242 2.780314 22 H 6.820425 5.424070 4.949933 3.802854 2.853858 23 H 4.555209 3.321236 2.773240 2.165493 1.098220 24 H 4.841146 3.809182 2.747777 2.170477 1.096016 25 H 4.570997 3.346168 2.137691 1.097115 2.161811 26 H 4.252607 2.766872 2.160467 1.094928 2.181329 27 H 2.637419 2.081966 1.090701 2.201052 3.021537 28 C 2.541221 1.510027 2.526228 3.124821 3.933709 29 H 3.500102 2.185789 2.705732 2.725291 3.442130 30 H 2.816970 2.158356 3.233908 3.871070 4.888890 31 H 2.789830 2.158564 3.256389 3.899261 4.377663 32 H 1.094074 2.169847 2.609942 4.115438 4.907488 33 H 1.098816 2.163769 3.209133 4.572070 5.130241 34 H 1.098897 2.164881 3.217974 4.589538 5.615064 6 7 8 9 10 6 C 0.000000 7 C 1.355741 0.000000 8 C 2.507037 1.445723 0.000000 9 C 3.740954 2.477323 1.351885 0.000000 10 C 4.974621 3.830416 2.467804 1.480286 0.000000 11 C 6.282088 5.029743 3.809789 2.553210 1.519972 12 H 7.113208 5.925528 4.607328 3.467885 2.147881 13 H 6.490727 5.205411 4.122551 2.841539 2.161158 14 H 6.464357 5.173623 4.103159 2.814660 2.165879 15 O 5.200536 4.282081 2.836510 2.373225 1.226536 16 H 4.094804 2.740260 2.125121 1.088995 2.213178 17 H 2.798340 2.194803 1.087507 2.073332 2.610528 18 H 2.095431 1.090258 2.153775 2.686760 4.161480 19 C 1.506639 2.534852 3.901950 5.010501 6.349569 20 H 2.184824 2.716096 4.161321 5.054415 6.488739 21 H 2.156501 3.282634 4.558180 5.711440 6.997064 22 H 2.147685 3.219066 4.506230 5.636533 6.933215 23 H 2.150998 3.288392 3.890162 5.226643 6.129836 24 H 2.149251 2.594250 2.541121 3.830907 4.512437 25 H 2.765342 3.266513 3.444304 4.576334 5.304000 26 H 2.791756 3.860768 4.544641 5.806388 6.740436 27 H 4.371223 4.956929 4.726573 5.839011 6.117487 28 C 5.051638 6.262210 6.798212 8.122864 8.859840 29 H 4.315151 5.585377 6.309774 7.638687 8.525463 30 H 5.929746 7.120841 7.664112 8.963865 9.686175 31 H 5.519394 6.771253 7.323709 8.666134 9.397616 32 H 6.373598 7.123287 6.927279 8.034182 8.181544 33 H 6.593111 7.569641 7.627582 8.853277 9.183902 34 H 6.987197 7.937105 8.010999 9.204041 9.538156 11 12 13 14 15 11 C 0.000000 12 H 1.091076 0.000000 13 H 1.097326 1.788048 0.000000 14 H 1.096864 1.790743 1.761483 0.000000 15 O 2.396390 2.520517 3.102899 3.129648 0.000000 16 H 2.704948 3.767281 2.740335 2.689827 3.317185 17 H 4.113165 4.702183 4.555117 4.552004 2.470428 18 H 5.106151 6.106123 5.148132 5.104696 4.863357 19 C 7.560508 8.458590 7.683888 7.649715 6.673100 20 H 7.542146 8.516056 7.566317 7.543846 6.997172 21 H 8.246771 9.116587 8.300527 8.441989 7.237710 22 H 8.164828 9.036423 8.398622 8.169407 7.197544 23 H 7.588820 8.232288 7.991287 7.828846 5.952541 24 H 6.012921 6.574605 6.463934 6.365379 4.221254 25 H 6.694306 7.289614 6.768976 7.289320 5.110132 26 H 8.146071 8.818189 8.246444 8.606381 6.615625 27 H 7.589888 7.908540 7.916248 8.246721 5.446629 28 C 10.354576 10.882803 10.617403 10.822727 8.456162 29 H 9.989396 10.610117 10.197749 10.400742 8.268607 30 H 11.163695 11.680935 11.362059 11.684452 9.273645 31 H 10.906838 11.422178 11.252709 11.308705 8.966947 32 H 9.636153 9.823304 10.037134 10.299807 7.352155 33 H 10.685978 10.961306 11.142736 11.221650 8.443485 34 H 11.009301 11.290875 11.316262 11.661367 8.824776 16 17 18 19 20 16 H 0.000000 17 H 3.057430 0.000000 18 H 2.493243 3.119573 0.000000 19 C 5.136340 4.300967 2.727282 0.000000 20 H 4.945779 4.788526 2.454737 1.090400 0.000000 21 H 5.890241 4.833909 3.544405 1.097603 1.769038 22 H 5.792959 4.813397 3.445790 1.098529 1.770446 23 H 5.845558 3.572670 4.174665 2.699437 3.752056 24 H 4.649341 1.921432 3.672329 3.460466 4.309258 25 H 5.242889 3.093934 4.123530 3.671684 4.395975 26 H 6.341465 4.326137 4.597854 2.995625 3.879753 27 H 6.761077 3.867855 5.999441 5.362962 6.303855 28 C 8.800975 6.292669 7.098240 5.073232 6.087906 29 H 8.213491 5.963982 6.324221 4.127678 5.101606 30 H 9.625717 7.169177 7.917206 5.863442 6.815894 31 H 9.352699 6.798265 7.609466 5.471391 6.509198 32 H 8.991748 6.007060 8.174876 7.149120 8.177285 33 H 9.749980 6.794365 8.586225 7.090049 8.170974 34 H 10.072562 7.219362 8.914585 7.437792 8.461309 21 22 23 24 25 21 H 0.000000 22 H 1.756081 0.000000 23 H 2.896239 2.572401 0.000000 24 H 3.829751 3.712116 1.761894 0.000000 25 H 3.416085 4.404112 3.057841 2.505532 0.000000 26 H 2.353366 3.526858 2.518130 3.073585 1.753573 27 H 5.156376 5.714038 3.405429 2.821356 2.426637 28 C 4.422462 5.051948 3.511098 4.569138 4.049000 29 H 3.398594 4.142289 3.045275 4.281083 3.669653 30 H 5.078725 5.912847 4.559016 5.540533 4.646626 31 H 4.931216 5.228995 3.705645 4.952816 4.911168 32 H 6.815778 7.282534 4.867868 4.759876 4.567839 33 H 6.729324 6.977879 4.709021 5.180815 5.345779 34 H 6.875223 7.539032 5.438979 5.789804 5.152291 26 27 28 29 30 26 H 0.000000 27 H 3.074640 0.000000 28 C 2.796087 3.490204 0.000000 29 H 2.104736 3.785681 1.092011 0.000000 30 H 3.408225 4.119838 1.098728 1.771154 0.000000 31 H 3.648309 4.132120 1.098426 1.769841 1.756547 32 H 4.664572 2.292594 3.490873 4.338315 3.812210 33 H 4.878883 3.401513 2.819851 3.817594 3.194853 34 H 4.737688 3.422306 2.806152 3.823306 2.635923 31 32 33 34 31 H 0.000000 32 H 3.800989 0.000000 33 H 2.621361 1.775132 0.000000 34 H 3.127699 1.775413 1.757892 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 4.519650 -2.339514 -0.256437 2 6 0 3.826281 -1.041092 0.080098 3 6 0 2.516716 -1.015959 0.374671 4 6 0 1.665587 0.183908 0.705753 5 6 0 0.869151 0.706498 -0.524958 6 6 0 -0.024728 1.881191 -0.198768 7 6 0 -1.353827 1.685762 -0.016182 8 6 0 -2.068616 0.432332 -0.106211 9 6 0 -3.399279 0.291967 0.086729 10 6 0 -4.054494 -1.030554 -0.026759 11 6 0 -5.555915 -1.069427 0.206771 12 1 0 -5.922771 -2.086594 0.061049 13 1 0 -5.791132 -0.736027 1.225418 14 1 0 -6.072262 -0.385392 -0.477768 15 8 0 -3.428092 -2.049844 -0.297051 16 1 0 -4.019407 1.153312 0.330529 17 1 0 -1.523127 -0.477643 -0.345083 18 1 0 -1.961359 2.557062 0.229593 19 6 0 0.665560 3.216085 -0.091430 20 1 0 0.008435 4.021845 0.237067 21 1 0 1.510282 3.163486 0.607432 22 1 0 1.089940 3.500274 -1.064006 23 1 0 1.590750 0.988470 -1.303336 24 1 0 0.271391 -0.117993 -0.930109 25 1 0 0.941888 -0.088964 1.483867 26 1 0 2.270608 0.996412 1.121269 27 1 0 1.979662 -1.964871 0.346958 28 6 0 4.722678 0.173896 0.058760 29 1 0 4.193740 1.104943 0.272919 30 1 0 5.534016 0.070135 0.792360 31 1 0 5.208088 0.281156 -0.920736 32 1 0 3.834420 -3.191241 -0.211504 33 1 0 4.955910 -2.305322 -1.264357 34 1 0 5.353082 -2.534850 0.432627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0020190 0.2411023 0.1985830 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 815.5615746221 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 250 RedAO= T EigKep= 1.55D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.618476526 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0099 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11895 -10.26194 -10.21047 -10.20173 -10.19254 Alpha occ. eigenvalues -- -10.19027 -10.19021 -10.18884 -10.18823 -10.18492 Alpha occ. eigenvalues -- -10.18093 -10.18019 -10.17726 -10.17495 -1.01660 Alpha occ. eigenvalues -- -0.83533 -0.80968 -0.78555 -0.75013 -0.73604 Alpha occ. eigenvalues -- -0.69508 -0.69076 -0.67600 -0.61759 -0.59985 Alpha occ. eigenvalues -- -0.53229 -0.52036 -0.51084 -0.47675 -0.47191 Alpha occ. eigenvalues -- -0.45733 -0.44158 -0.43700 -0.43021 -0.42964 Alpha occ. eigenvalues -- -0.42049 -0.41370 -0.39933 -0.39030 -0.38354 Alpha occ. eigenvalues -- -0.37790 -0.37666 -0.37283 -0.36719 -0.36431 Alpha occ. eigenvalues -- -0.35237 -0.34151 -0.33623 -0.31798 -0.30834 Alpha occ. eigenvalues -- -0.23543 -0.23468 -0.22035 Alpha virt. eigenvalues -- -0.06095 0.02535 0.03763 0.07701 0.09515 Alpha virt. eigenvalues -- 0.10051 0.10605 0.11770 0.12177 0.13048 Alpha virt. eigenvalues -- 0.14140 0.14754 0.15839 0.16353 0.16435 Alpha virt. eigenvalues -- 0.17082 0.17505 0.18233 0.18440 0.18863 Alpha virt. eigenvalues -- 0.19318 0.21053 0.21728 0.22715 0.23198 Alpha virt. eigenvalues -- 0.24281 0.25089 0.25347 0.26250 0.27720 Alpha virt. eigenvalues -- 0.32206 0.33690 0.34046 0.36945 0.40978 Alpha virt. eigenvalues -- 0.43824 0.46167 0.49381 0.49555 0.50671 Alpha virt. eigenvalues -- 0.52181 0.52876 0.53846 0.54353 0.55381 Alpha virt. eigenvalues -- 0.56021 0.56591 0.57720 0.58868 0.59623 Alpha virt. eigenvalues -- 0.60506 0.61465 0.63140 0.64193 0.64689 Alpha virt. eigenvalues -- 0.66097 0.67455 0.67882 0.69534 0.70351 Alpha virt. eigenvalues -- 0.72010 0.72725 0.73063 0.73469 0.74787 Alpha virt. eigenvalues -- 0.75119 0.77540 0.79153 0.81474 0.82048 Alpha virt. eigenvalues -- 0.83074 0.83594 0.83853 0.84795 0.86641 Alpha virt. eigenvalues -- 0.87170 0.87936 0.88683 0.89370 0.89822 Alpha virt. eigenvalues -- 0.90341 0.90605 0.91300 0.92084 0.92635 Alpha virt. eigenvalues -- 0.94814 0.94934 0.95442 0.96696 0.97302 Alpha virt. eigenvalues -- 0.98442 1.00198 1.00927 1.02749 1.03050 Alpha virt. eigenvalues -- 1.03592 1.09661 1.11415 1.17044 1.17524 Alpha virt. eigenvalues -- 1.19519 1.21432 1.22872 1.30064 1.32027 Alpha virt. eigenvalues -- 1.32422 1.34050 1.35726 1.36664 1.38947 Alpha virt. eigenvalues -- 1.40406 1.42767 1.44076 1.44986 1.45990 Alpha virt. eigenvalues -- 1.48880 1.52334 1.53722 1.58931 1.65164 Alpha virt. eigenvalues -- 1.67133 1.71443 1.73457 1.75172 1.80267 Alpha virt. eigenvalues -- 1.81191 1.82069 1.82997 1.84548 1.85569 Alpha virt. eigenvalues -- 1.85715 1.88179 1.89475 1.89751 1.91904 Alpha virt. eigenvalues -- 1.92040 1.92908 1.96218 1.97732 1.97877 Alpha virt. eigenvalues -- 2.01715 2.03212 2.05364 2.06545 2.06929 Alpha virt. eigenvalues -- 2.08749 2.11838 2.14848 2.17247 2.17666 Alpha virt. eigenvalues -- 2.20602 2.21265 2.22558 2.26755 2.27697 Alpha virt. eigenvalues -- 2.28062 2.29225 2.34079 2.35769 2.37928 Alpha virt. eigenvalues -- 2.38817 2.39726 2.41372 2.42816 2.45095 Alpha virt. eigenvalues -- 2.47592 2.48962 2.50704 2.52223 2.58784 Alpha virt. eigenvalues -- 2.61938 2.64464 2.68658 2.70197 2.76185 Alpha virt. eigenvalues -- 2.79859 2.87045 2.89693 2.95409 2.98404 Alpha virt. eigenvalues -- 3.04596 3.11112 3.16187 3.96853 4.08936 Alpha virt. eigenvalues -- 4.10906 4.15083 4.20635 4.21894 4.24599 Alpha virt. eigenvalues -- 4.28483 4.32475 4.35095 4.49564 4.50694 Alpha virt. eigenvalues -- 4.55759 4.59794 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.175614 0.366517 -0.027512 0.006888 -0.000058 0.000002 2 C 0.366517 4.586110 0.717404 -0.026205 -0.003726 0.000074 3 C -0.027512 0.717404 4.944065 0.353871 -0.044281 0.004403 4 C 0.006888 -0.026205 0.353871 5.088752 0.348947 -0.037374 5 C -0.000058 -0.003726 -0.044281 0.348947 5.164736 0.368040 6 C 0.000002 0.000074 0.004403 -0.037374 0.368040 4.702629 7 C -0.000000 -0.000001 0.000043 -0.003588 -0.047013 0.637197 8 C 0.000000 -0.000000 -0.000055 -0.000163 -0.019360 -0.015543 9 C 0.000000 -0.000000 -0.000001 -0.000013 0.001099 0.003007 10 C -0.000000 0.000000 0.000000 0.000001 0.000006 -0.000226 11 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 12 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 13 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 15 O -0.000000 0.000000 0.000000 -0.000001 0.000016 -0.000023 16 H 0.000000 0.000000 0.000000 -0.000001 0.000004 0.000257 17 H -0.000000 0.000001 0.000068 -0.000175 0.001743 -0.008304 18 H 0.000000 0.000000 0.000004 -0.000104 0.006925 -0.042542 19 C 0.000000 0.000002 0.000041 -0.003216 -0.077610 0.364716 20 H 0.000000 -0.000000 0.000001 -0.000002 0.004682 -0.027125 21 H -0.000000 0.000012 -0.000118 0.002136 -0.001444 -0.033170 22 H -0.000000 -0.000001 0.000001 -0.000187 -0.002500 -0.028458 23 H -0.000082 0.002032 -0.000209 -0.041590 0.359563 -0.035328 24 H -0.000001 0.000041 -0.001333 -0.037871 0.359273 -0.025363 25 H -0.000185 0.002046 -0.026867 0.365200 -0.044172 -0.001666 26 H 0.000019 -0.007396 -0.034276 0.365716 -0.040381 -0.003004 27 H -0.016904 -0.032102 0.352962 -0.060035 -0.000537 -0.000091 28 C -0.088289 0.380906 -0.052008 -0.019150 0.000095 -0.000033 29 H 0.005228 -0.023583 -0.008228 0.003383 -0.000067 -0.000067 30 H -0.002247 -0.032112 0.000435 0.000147 -0.000035 0.000002 31 H -0.001989 -0.031096 0.000050 0.000636 0.000102 -0.000004 32 H 0.364136 -0.028673 -0.005100 0.000011 -0.000003 0.000000 33 H 0.362719 -0.032109 -0.001053 -0.000112 0.000019 -0.000000 34 H 0.362807 -0.032721 -0.001477 -0.000219 -0.000005 0.000000 7 8 9 10 11 12 1 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 2 C -0.000001 -0.000000 -0.000000 0.000000 0.000000 -0.000000 3 C 0.000043 -0.000055 -0.000001 0.000000 0.000000 -0.000000 4 C -0.003588 -0.000163 -0.000013 0.000001 -0.000000 -0.000000 5 C -0.047013 -0.019360 0.001099 0.000006 0.000000 -0.000000 6 C 0.637197 -0.015543 0.003007 -0.000226 -0.000000 -0.000000 7 C 4.976664 0.378670 -0.022157 0.004500 -0.000117 0.000001 8 C 0.378670 4.926879 0.544957 -0.000867 0.008711 -0.000173 9 C -0.022157 0.544957 5.314510 0.302967 -0.131703 0.005848 10 C 0.004500 -0.000867 0.302967 4.451703 0.325928 -0.019133 11 C -0.000117 0.008711 -0.131703 0.325928 5.369399 0.347771 12 H 0.000001 -0.000173 0.005848 -0.019133 0.347771 0.526448 13 H -0.000000 -0.000323 0.003932 -0.021603 0.350596 -0.021451 14 H -0.000001 -0.000322 0.004343 -0.022021 0.350277 -0.021754 15 O 0.000958 -0.000561 -0.101515 0.589898 -0.085572 0.006846 16 H -0.005681 -0.054614 0.350338 -0.036210 0.000331 -0.000054 17 H -0.043790 0.353075 -0.061235 -0.006736 0.001210 -0.000015 18 H 0.354647 -0.057497 -0.005241 0.000158 0.000005 0.000000 19 C -0.031420 0.006296 -0.000178 0.000001 -0.000000 0.000000 20 H -0.004025 -0.000038 0.000001 0.000000 -0.000000 0.000000 21 H -0.000230 -0.000136 0.000003 -0.000000 0.000000 -0.000000 22 H -0.001015 -0.000142 0.000005 -0.000000 0.000000 -0.000000 23 H 0.003868 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-0.000000 -0.000000 0.000016 0.000004 0.001743 0.006925 6 C 0.000000 0.000000 -0.000023 0.000257 -0.008304 -0.042542 7 C -0.000000 -0.000001 0.000958 -0.005681 -0.043790 0.354647 8 C -0.000323 -0.000322 -0.000561 -0.054614 0.353075 -0.057497 9 C 0.003932 0.004343 -0.101515 0.350338 -0.061235 -0.005241 10 C -0.021603 -0.022021 0.589898 -0.036210 -0.006736 0.000158 11 C 0.350596 0.350277 -0.085572 0.000331 0.001210 0.000005 12 H -0.021451 -0.021754 0.006846 -0.000054 -0.000015 0.000000 13 H 0.549142 -0.028224 0.001318 0.000611 -0.000033 -0.000001 14 H -0.028224 0.550917 0.001551 0.000708 -0.000035 -0.000001 15 O 0.001318 0.001551 8.033878 0.003175 0.021326 0.000002 16 H 0.000611 0.000708 0.003175 0.608330 0.005965 0.005318 17 H -0.000033 -0.000035 0.021326 0.005965 0.559626 0.004787 18 H -0.000001 -0.000001 0.000002 0.005318 0.004787 0.621719 19 C 0.000000 0.000000 -0.000000 -0.000009 -0.000009 -0.012152 20 H 0.000000 0.000000 -0.000000 0.000002 0.000005 0.006820 21 H -0.000000 -0.000000 0.000000 0.000000 -0.000003 0.000040 22 H -0.000000 0.000000 -0.000000 0.000000 0.000002 0.000157 23 H 0.000000 0.000000 -0.000000 0.000000 -0.000005 -0.000183 24 H 0.000000 0.000000 -0.000111 0.000005 0.005601 -0.000015 25 H 0.000000 -0.000000 0.000000 0.000001 0.000381 -0.000053 26 H 0.000000 0.000000 -0.000000 -0.000000 -0.000013 -0.000003 27 H -0.000000 -0.000000 0.000000 -0.000000 0.000034 -0.000000 28 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 29 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 33 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 34 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 -0.000000 -0.000000 -0.000082 -0.000001 2 C 0.000002 -0.000000 0.000012 -0.000001 0.002032 0.000041 3 C 0.000041 0.000001 -0.000118 0.000001 -0.000209 -0.001333 4 C -0.003216 -0.000002 0.002136 -0.000187 -0.041590 -0.037871 5 C -0.077610 0.004682 -0.001444 -0.002500 0.359563 0.359273 6 C 0.364716 -0.027125 -0.033170 -0.028458 -0.035328 -0.025363 7 C -0.031420 -0.004025 -0.000230 -0.001015 0.003868 -0.016831 8 C 0.006296 -0.000038 -0.000136 -0.000142 0.000283 0.006919 9 C -0.000178 0.000001 0.000003 0.000005 -0.000018 0.000774 10 C 0.000001 0.000000 -0.000000 -0.000000 0.000000 -0.000055 11 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000001 12 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 13 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 14 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 15 O -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000111 16 H -0.000009 0.000002 0.000000 0.000000 0.000000 0.000005 17 H -0.000009 0.000005 -0.000003 0.000002 -0.000005 0.005601 18 H -0.012152 0.006820 0.000040 0.000157 -0.000183 -0.000015 19 C 5.182136 0.364091 0.364810 0.361169 -0.004976 0.005454 20 H 0.364091 0.549607 -0.027573 -0.027135 0.000044 -0.000167 21 H 0.364810 -0.027573 0.563217 -0.035089 -0.000429 0.000041 22 H 0.361169 -0.027135 -0.035089 0.563120 0.004448 -0.000032 23 H -0.004976 0.000044 -0.000429 0.004448 0.601097 -0.033746 24 H 0.005454 -0.000167 0.000041 -0.000032 -0.033746 0.577001 25 H -0.000126 -0.000007 -0.000026 0.000028 0.006127 -0.005266 26 H 0.001622 -0.000116 0.003475 0.000061 -0.005166 0.005617 27 H -0.000001 0.000000 0.000001 0.000000 -0.000148 0.002792 28 C -0.000017 0.000000 -0.000039 -0.000003 0.000758 0.000020 29 H 0.000081 -0.000000 0.000292 0.000010 0.000277 0.000003 30 H -0.000000 0.000000 0.000000 0.000000 0.000015 -0.000000 31 H 0.000001 -0.000000 -0.000001 0.000000 -0.000108 -0.000001 32 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000001 0.000003 33 H 0.000000 -0.000000 0.000000 -0.000000 -0.000007 -0.000002 34 H -0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 25 26 27 28 29 30 1 C -0.000185 0.000019 -0.016904 -0.088289 0.005228 -0.002247 2 C 0.002046 -0.007396 -0.032102 0.380906 -0.023583 -0.032112 3 C -0.026867 -0.034276 0.352962 -0.052008 -0.008228 0.000435 4 C 0.365200 0.365716 -0.060035 -0.019150 0.003383 0.000147 5 C -0.044172 -0.040381 -0.000537 0.000095 -0.000067 -0.000035 6 C -0.001666 -0.003004 -0.000091 -0.000033 -0.000067 0.000002 7 C 0.003094 -0.000090 0.000007 -0.000000 -0.000001 0.000000 8 C 0.000815 0.000011 -0.000015 -0.000000 -0.000000 0.000000 9 C -0.000067 0.000001 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000000 11 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 12 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 13 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 15 O 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000001 -0.000000 -0.000000 -0.000000 0.000000 0.000000 17 H 0.000381 -0.000013 0.000034 0.000000 -0.000000 0.000000 18 H -0.000053 -0.000003 -0.000000 -0.000000 0.000000 0.000000 19 C -0.000126 0.001622 -0.000001 -0.000017 0.000081 -0.000000 20 H -0.000007 -0.000116 0.000000 0.000000 -0.000000 0.000000 21 H -0.000026 0.003475 0.000001 -0.000039 0.000292 0.000000 22 H 0.000028 0.000061 0.000000 -0.000003 0.000010 0.000000 23 H 0.006127 -0.005166 -0.000148 0.000758 0.000277 0.000015 24 H -0.005266 0.005617 0.002792 0.000020 0.000003 -0.000000 25 H 0.591791 -0.036071 -0.004385 0.000381 -0.000108 0.000022 26 H -0.036071 0.596113 0.005047 0.002225 0.005611 0.000078 27 H -0.004385 0.005047 0.615919 0.007752 -0.000018 -0.000167 28 C 0.000381 0.002225 0.007752 5.187093 0.360864 0.364503 29 H -0.000108 0.005611 -0.000018 0.360864 0.565148 -0.028669 30 H 0.000022 0.000078 -0.000167 0.364503 -0.028669 0.577360 31 H -0.000015 -0.000252 -0.000187 0.364401 -0.028957 -0.037199 32 H -0.000011 0.000013 0.008658 0.005197 -0.000183 -0.000056 33 H -0.000002 -0.000006 0.000240 -0.001387 -0.000068 -0.000818 34 H 0.000011 0.000010 0.000275 -0.000624 -0.000026 0.004708 31 32 33 34 1 C -0.001989 0.364136 0.362719 0.362807 2 C -0.031096 -0.028673 -0.032109 -0.032721 3 C 0.000050 -0.005100 -0.001053 -0.001477 4 C 0.000636 0.000011 -0.000112 -0.000219 5 C 0.000102 -0.000003 0.000019 -0.000005 6 C -0.000004 0.000000 -0.000000 0.000000 7 C 0.000000 0.000000 0.000000 -0.000000 8 C 0.000000 -0.000000 -0.000000 -0.000000 9 C 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000000 11 C 0.000000 0.000000 -0.000000 -0.000000 12 H 0.000000 -0.000000 0.000000 -0.000000 13 H -0.000000 -0.000000 -0.000000 0.000000 14 H 0.000000 -0.000000 -0.000000 0.000000 15 O 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 -0.000000 -0.000000 17 H -0.000000 0.000000 -0.000000 0.000000 18 H -0.000000 -0.000000 -0.000000 0.000000 19 C 0.000001 -0.000000 0.000000 -0.000000 20 H -0.000000 -0.000000 -0.000000 0.000000 21 H -0.000001 -0.000000 0.000000 0.000000 22 H 0.000000 -0.000000 -0.000000 0.000000 23 H -0.000108 -0.000001 -0.000007 0.000002 24 H -0.000001 0.000003 -0.000002 0.000000 25 H -0.000015 -0.000011 -0.000002 0.000011 26 H -0.000252 0.000013 -0.000006 0.000010 27 H -0.000187 0.008658 0.000240 0.000275 28 C 0.364401 0.005197 -0.001387 -0.000624 29 H -0.028957 -0.000183 -0.000068 -0.000026 30 H -0.037199 -0.000056 -0.000818 0.004708 31 H 0.577919 -0.000026 0.004645 -0.000871 32 H -0.000026 0.555979 -0.027383 -0.027326 33 H 0.004645 -0.027383 0.584592 -0.039136 34 H -0.000871 -0.027326 -0.039136 0.584974 Mulliken charges: 1 1 C -0.506663 2 C 0.194579 3 C -0.170832 4 C -0.305684 5 C -0.334059 6 C 0.177993 7 C -0.183688 8 C -0.076806 9 C -0.209657 10 C 0.431692 11 C -0.536835 12 H 0.175666 13 H 0.166036 14 H 0.164563 15 O -0.471186 16 H 0.121524 17 H 0.166531 18 H 0.117211 19 C -0.520707 20 H 0.160934 21 H 0.164230 22 H 0.165561 23 H 0.143483 24 H 0.157253 25 H 0.149131 26 H 0.141154 27 H 0.120905 28 C -0.512646 29 H 0.149079 30 H 0.154033 31 H 0.152954 32 H 0.154765 33 H 0.149868 34 H 0.149617 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052413 2 C 0.194579 3 C -0.049927 4 C -0.015399 5 C -0.033323 6 C 0.177993 7 C -0.066477 8 C 0.089726 9 C -0.088133 10 C 0.431692 11 C -0.030569 15 O -0.471186 19 C -0.029982 28 C -0.056580 Electronic spatial extent (au): = 5458.0495 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1926 Y= 3.1417 Z= 0.4081 Tot= 3.3852 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.0038 YY= -88.3402 ZZ= -88.1923 XY= -6.3978 XZ= -3.3967 YZ= -0.6912 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.1749 YY= -4.1614 ZZ= -4.0135 XY= -6.3978 XZ= -3.3967 YZ= -0.6912 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.8428 YYY= 17.0303 ZZZ= -2.4875 XYY= 16.6958 XXY= 14.1765 XXZ= 6.5820 XZZ= -3.7669 YZZ= -2.6936 YYZ= 2.8877 XYZ= 3.5533 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5323.2914 YYYY= -1410.3604 ZZZZ= -183.7562 XXXY= -24.1050 XXXZ= -34.5036 YYYX= -24.3327 YYYZ= -0.9069 ZZZX= -7.2005 ZZZY= 2.0205 XXYY= -1244.3255 XXZZ= -992.6948 YYZZ= -271.6265 XXYZ= -7.6348 YYXZ= -13.0817 ZZXY= 17.7766 N-N= 8.155615746221D+02 E-N=-2.981364340914D+03 KE= 5.769034350137D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181614 0.000077250 0.000142787 2 6 0.000042679 0.000397510 0.000374522 3 6 -0.000523790 -0.000574267 0.000409959 4 6 0.000152633 -0.000253462 -0.000357866 5 6 -0.002423033 0.000618205 -0.002803480 6 6 0.004620210 -0.000424495 -0.010727965 7 6 -0.003768521 0.000574630 0.010003728 8 6 -0.000724672 -0.000251177 0.000713454 9 6 -0.000097881 0.000388054 0.000759430 10 6 -0.000346060 -0.000651917 -0.001916047 11 6 -0.000733122 0.000457545 0.000016082 12 1 0.000465028 -0.000079939 0.000126548 13 1 0.000291838 0.000337334 0.000116175 14 1 0.000170852 -0.000478132 0.000003364 15 8 0.000170994 0.000198104 0.001383246 16 1 0.000206916 0.000110378 0.000095501 17 1 0.001158234 0.000130319 0.000650727 18 1 0.000710972 -0.000048877 0.001000422 19 6 0.002760952 -0.000567222 -0.001027103 20 1 0.002514853 -0.000022269 0.002336300 21 1 0.000098371 0.000268576 0.000116933 22 1 -0.000233317 -0.000350505 -0.000068523 23 1 0.000010241 -0.000306640 0.000126177 24 1 -0.004581686 0.000219176 -0.001062830 25 1 0.000152053 0.000529116 -0.000006166 26 1 -0.000472601 0.000006021 0.000011208 27 1 0.000282971 -0.000452341 0.000061248 28 6 0.000266813 0.000279737 -0.000635483 29 1 -0.000100977 -0.000003107 0.000409194 30 1 -0.000167822 0.000281619 -0.000010633 31 1 0.000117018 -0.000408973 0.000045367 32 1 0.000141691 -0.000010813 -0.000179613 33 1 -0.000016250 -0.000344966 -0.000090999 34 1 0.000036029 0.000355529 -0.000015663 ------------------------------------------------------------------- Cartesian Forces: Max 0.010727965 RMS 0.001785040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021958867 RMS 0.002535430 Search for a local minimum. Step number 1 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00502 0.00611 0.00633 0.00634 Eigenvalues --- 0.00662 0.00678 0.00715 0.01027 0.01203 Eigenvalues --- 0.01255 0.01484 0.01560 0.01897 0.02085 Eigenvalues --- 0.02089 0.02674 0.02725 0.02849 0.03988 Eigenvalues --- 0.04023 0.05407 0.05423 0.06831 0.06833 Eigenvalues --- 0.06983 0.07180 0.07209 0.07252 0.07283 Eigenvalues --- 0.07324 0.09300 0.09358 0.12836 0.12874 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21926 0.21963 0.22000 0.22000 Eigenvalues --- 0.22000 0.22002 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.27123 0.30369 Eigenvalues --- 0.31177 0.31348 0.31357 0.31564 0.31691 Eigenvalues --- 0.33804 0.33813 0.33823 0.33845 0.33857 Eigenvalues --- 0.33880 0.33949 0.33980 0.34003 0.34031 Eigenvalues --- 0.34127 0.34249 0.34346 0.34537 0.34581 Eigenvalues --- 0.34689 0.34732 0.34766 0.34783 0.34929 Eigenvalues --- 0.35102 0.38811 0.53818 0.54622 0.56644 Eigenvalues --- 0.92545 RFO step: Lambda=-4.29541839D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.16418453 RMS(Int)= 0.00286520 Iteration 2 RMS(Cart)= 0.00692811 RMS(Int)= 0.00005675 Iteration 3 RMS(Cart)= 0.00001726 RMS(Int)= 0.00005647 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85337 0.00014 0.00000 0.00045 0.00045 2.85382 R2 2.06750 0.00020 0.00000 0.00057 0.00057 2.06807 R3 2.07646 0.00032 0.00000 0.00093 0.00093 2.07739 R4 2.07661 0.00027 0.00000 0.00079 0.00079 2.07741 R5 2.53700 -0.00014 0.00000 -0.00024 -0.00024 2.53676 R6 2.85354 -0.00018 0.00000 -0.00057 -0.00057 2.85296 R7 2.84949 -0.00050 0.00000 -0.00158 -0.00158 2.84791 R8 2.06113 0.00021 0.00000 0.00061 0.00061 2.06173 R9 2.94097 -0.00011 0.00000 -0.00042 -0.00042 2.94056 R10 2.07325 0.00042 0.00000 0.00123 0.00123 2.07447 R11 2.06911 0.00038 0.00000 0.00111 0.00111 2.07022 R12 2.85675 0.00466 0.00000 0.01475 0.01475 2.87150 R13 2.07534 0.00014 0.00000 0.00041 0.00041 2.07574 R14 2.07117 -0.00321 0.00000 -0.00930 -0.00930 2.06187 R15 2.56198 0.00225 0.00000 0.00414 0.00414 2.56612 R16 2.84714 -0.00349 0.00000 -0.01086 -0.01086 2.83628 R17 2.73202 -0.00057 0.00000 -0.00145 -0.00145 2.73058 R18 2.06029 0.00108 0.00000 0.00305 0.00305 2.06334 R19 2.55469 0.00033 0.00000 0.00060 0.00060 2.55529 R20 2.05509 -0.00070 0.00000 -0.00198 -0.00198 2.05311 R21 2.79734 0.00019 0.00000 0.00053 0.00053 2.79787 R22 2.05790 0.00012 0.00000 0.00034 0.00034 2.05824 R23 2.87233 0.00028 0.00000 0.00091 0.00091 2.87324 R24 2.31782 -0.00139 0.00000 -0.00149 -0.00149 2.31632 R25 2.06184 0.00026 0.00000 0.00074 0.00074 2.06258 R26 2.07365 0.00038 0.00000 0.00111 0.00111 2.07476 R27 2.07277 0.00038 0.00000 0.00111 0.00111 2.07389 R28 2.06056 0.00277 0.00000 0.00787 0.00787 2.06843 R29 2.07417 0.00013 0.00000 0.00037 0.00037 2.07454 R30 2.07592 0.00043 0.00000 0.00125 0.00125 2.07716 R31 2.06360 0.00041 0.00000 0.00116 0.00116 2.06476 R32 2.07630 0.00032 0.00000 0.00093 0.00093 2.07723 R33 2.07572 0.00024 0.00000 0.00070 0.00070 2.07643 A1 1.95269 0.00014 0.00000 0.00050 0.00050 1.95320 A2 1.93906 -0.00001 0.00000 0.00017 0.00017 1.93923 A3 1.94053 -0.00013 0.00000 -0.00071 -0.00071 1.93983 A4 1.88658 -0.00010 0.00000 -0.00079 -0.00079 1.88578 A5 1.88691 -0.00008 0.00000 -0.00093 -0.00093 1.88599 A6 1.85417 0.00019 0.00000 0.00178 0.00178 1.85595 A7 2.10939 -0.00006 0.00000 -0.00023 -0.00023 2.10917 A8 2.00001 -0.00024 0.00000 -0.00093 -0.00093 1.99908 A9 2.17377 0.00029 0.00000 0.00115 0.00115 2.17492 A10 2.23150 0.00046 0.00000 0.00205 0.00205 2.23355 A11 2.04704 -0.00001 0.00000 0.00036 0.00036 2.04740 A12 2.00417 -0.00045 0.00000 -0.00232 -0.00233 2.00184 A13 1.96322 -0.00058 0.00000 -0.00287 -0.00287 1.96034 A14 1.90726 0.00006 0.00000 -0.00132 -0.00132 1.90593 A15 1.94111 0.00006 0.00000 0.00003 0.00004 1.94114 A16 1.88263 0.00018 0.00000 0.00048 0.00048 1.88311 A17 1.91102 0.00040 0.00000 0.00321 0.00321 1.91423 A18 1.85450 -0.00007 0.00000 0.00066 0.00065 1.85515 A19 1.97457 -0.00043 0.00000 0.00099 0.00088 1.97545 A20 1.88646 0.00059 0.00000 -0.00369 -0.00374 1.88272 A21 1.89529 -0.00092 0.00000 -0.00136 -0.00155 1.89373 A22 1.91978 -0.00079 0.00000 -0.01133 -0.01130 1.90848 A23 1.91965 0.00239 0.00000 0.02833 0.02830 1.94795 A24 1.86450 -0.00090 0.00000 -0.01432 -0.01426 1.85024 A25 2.09062 0.02196 0.00000 0.08634 0.08633 2.17694 A26 2.01854 -0.00307 0.00000 -0.01210 -0.01211 2.00643 A27 2.17400 -0.01889 0.00000 -0.07428 -0.07428 2.09971 A28 2.21591 0.00545 0.00000 0.02428 0.02427 2.24017 A29 2.05042 -0.00211 0.00000 -0.00844 -0.00845 2.04197 A30 2.01684 -0.00334 0.00000 -0.01588 -0.01589 2.00096 A31 2.17461 -0.00156 0.00000 -0.00695 -0.00696 2.16764 A32 2.08419 0.00193 0.00000 0.01046 0.01044 2.09464 A33 2.02438 -0.00037 0.00000 -0.00350 -0.00351 2.02087 A34 2.11472 0.00009 0.00000 0.00041 0.00041 2.11513 A35 2.10637 0.00015 0.00000 0.00096 0.00096 2.10733 A36 2.06209 -0.00024 0.00000 -0.00137 -0.00137 2.06072 A37 2.03565 -0.00054 0.00000 -0.00210 -0.00214 2.03352 A38 2.13330 0.00036 0.00000 0.00141 0.00137 2.13467 A39 2.11423 0.00018 0.00000 0.00071 0.00068 2.11491 A40 1.91288 0.00047 0.00000 0.00250 0.00250 1.91538 A41 1.92473 0.00021 0.00000 0.00168 0.00168 1.92641 A42 1.93175 -0.00006 0.00000 -0.00038 -0.00038 1.93137 A43 1.91257 -0.00034 0.00000 -0.00203 -0.00203 1.91054 A44 1.91745 -0.00037 0.00000 -0.00304 -0.00304 1.91441 A45 1.86393 0.00006 0.00000 0.00115 0.00115 1.86508 A46 1.98240 -0.00309 0.00000 -0.02080 -0.02081 1.96158 A47 1.93426 0.00056 0.00000 0.00429 0.00426 1.93852 A48 1.92104 0.00061 0.00000 0.00473 0.00470 1.92575 A49 1.88325 0.00102 0.00000 0.00425 0.00423 1.88748 A50 1.88427 0.00097 0.00000 0.00413 0.00412 1.88839 A51 1.85334 0.00016 0.00000 0.00505 0.00501 1.85835 A52 1.97763 0.00014 0.00000 0.00057 0.00057 1.97820 A53 1.93150 0.00013 0.00000 0.00126 0.00126 1.93277 A54 1.93211 -0.00032 0.00000 -0.00211 -0.00211 1.93000 A55 1.88310 -0.00010 0.00000 -0.00030 -0.00030 1.88280 A56 1.88144 -0.00005 0.00000 -0.00120 -0.00120 1.88025 A57 1.85281 0.00020 0.00000 0.00184 0.00184 1.85465 D1 -0.01173 0.00001 0.00000 0.00239 0.00239 -0.00935 D2 3.12481 -0.00001 0.00000 0.00132 0.00132 3.12613 D3 2.09854 -0.00003 0.00000 0.00184 0.00184 2.10038 D4 -1.04810 -0.00005 0.00000 0.00077 0.00077 -1.04733 D5 -2.12347 0.00011 0.00000 0.00372 0.00372 -2.11974 D6 1.01308 0.00010 0.00000 0.00266 0.00266 1.01573 D7 -3.11993 -0.00004 0.00000 -0.00234 -0.00234 -3.12227 D8 -0.01371 0.00002 0.00000 0.00099 0.00099 -0.01272 D9 0.02723 -0.00002 0.00000 -0.00116 -0.00116 0.02608 D10 3.13346 0.00004 0.00000 0.00218 0.00218 3.13564 D11 3.10871 -0.00000 0.00000 0.00657 0.00657 3.11529 D12 -1.05671 0.00006 0.00000 0.00752 0.00752 -1.04918 D13 0.99265 0.00020 0.00000 0.00927 0.00927 1.00192 D14 -0.03814 -0.00002 0.00000 0.00546 0.00546 -0.03268 D15 2.07962 0.00004 0.00000 0.00640 0.00640 2.08603 D16 -2.15420 0.00018 0.00000 0.00815 0.00815 -2.14605 D17 1.70453 0.00045 0.00000 0.03341 0.03340 1.73794 D18 -2.48826 0.00034 0.00000 0.03128 0.03128 -2.45698 D19 -0.44634 0.00031 0.00000 0.03129 0.03129 -0.41505 D20 -1.40242 0.00038 0.00000 0.03010 0.03009 -1.37232 D21 0.68797 0.00027 0.00000 0.02797 0.02797 0.71595 D22 2.72989 0.00024 0.00000 0.02798 0.02798 2.75787 D23 3.10807 0.00093 0.00000 0.01342 0.01340 3.12147 D24 -1.04489 0.00006 0.00000 -0.00293 -0.00294 -1.04783 D25 0.97170 -0.00117 0.00000 -0.02245 -0.02242 0.94928 D26 1.00345 0.00110 0.00000 0.01652 0.01651 1.01995 D27 3.13367 0.00023 0.00000 0.00018 0.00017 3.13384 D28 -1.13292 -0.00100 0.00000 -0.01934 -0.01932 -1.15224 D29 -1.00751 0.00088 0.00000 0.01380 0.01379 -0.99372 D30 1.12271 0.00002 0.00000 -0.00254 -0.00255 1.12016 D31 3.13931 -0.00122 0.00000 -0.02206 -0.02204 3.11727 D32 -1.76194 0.00046 0.00000 0.03868 0.03877 -1.72317 D33 1.37239 0.00026 0.00000 0.03163 0.03140 1.40380 D34 2.40977 0.00056 0.00000 0.05086 0.05097 2.46074 D35 -0.73908 0.00036 0.00000 0.04381 0.04360 -0.69548 D36 0.36078 0.00071 0.00000 0.05817 0.05845 0.41923 D37 -2.78807 0.00050 0.00000 0.05112 0.05108 -2.73699 D38 -0.00795 0.00023 0.00000 0.00672 0.00670 -0.00124 D39 3.12875 -0.00002 0.00000 -0.00332 -0.00336 3.12540 D40 3.14159 0.00036 0.00000 0.01408 0.01411 -3.12748 D41 -0.00489 0.00011 0.00000 0.00404 0.00406 -0.00084 D42 -3.04576 -0.00011 0.00000 -0.00853 -0.00872 -3.05448 D43 -0.92238 -0.00058 0.00000 -0.01466 -0.01486 -0.93724 D44 1.12249 0.00032 0.00000 -0.00295 -0.00313 1.11936 D45 0.08819 -0.00013 0.00000 -0.01518 -0.01499 0.07319 D46 2.21157 -0.00060 0.00000 -0.02132 -0.02113 2.19043 D47 -2.02675 0.00031 0.00000 -0.00961 -0.00941 -2.03616 D48 3.14065 -0.00033 0.00000 -0.01443 -0.01444 3.12621 D49 -0.00168 -0.00009 0.00000 -0.00472 -0.00469 -0.00637 D50 0.00387 -0.00009 0.00000 -0.00457 -0.00459 -0.00072 D51 -3.13846 0.00016 0.00000 0.00514 0.00515 -3.13331 D52 3.13972 0.00010 0.00000 0.00446 0.00444 -3.13902 D53 -0.00158 0.00006 0.00000 0.00260 0.00258 0.00099 D54 -0.00116 -0.00013 0.00000 -0.00495 -0.00493 -0.00609 D55 3.14072 -0.00018 0.00000 -0.00681 -0.00680 3.13393 D56 -3.13869 -0.00008 0.00000 -0.00682 -0.00683 3.13767 D57 0.00101 0.00010 0.00000 0.00917 0.00917 0.01018 D58 0.00262 -0.00004 0.00000 -0.00500 -0.00501 -0.00238 D59 -3.14086 0.00014 0.00000 0.01099 0.01099 -3.12987 D60 3.10695 0.00006 0.00000 0.01020 0.01020 3.11714 D61 -1.06926 0.00007 0.00000 0.01035 0.01035 -1.05891 D62 0.98941 0.00024 0.00000 0.01259 0.01259 1.00200 D63 -0.03277 -0.00013 0.00000 -0.00561 -0.00561 -0.03838 D64 2.07420 -0.00011 0.00000 -0.00545 -0.00545 2.06875 D65 -2.15031 0.00006 0.00000 -0.00321 -0.00321 -2.15353 Item Value Threshold Converged? Maximum Force 0.021959 0.000450 NO RMS Force 0.002535 0.000300 NO Maximum Displacement 0.576702 0.001800 NO RMS Displacement 0.166784 0.001200 NO Predicted change in Energy=-2.233737D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217102 0.005730 -0.026134 2 6 0 -0.120417 0.026264 1.480804 3 6 0 1.070834 -0.047961 2.095159 4 6 0 1.351137 -0.064085 3.575825 5 6 0 1.606871 -1.501850 4.113234 6 6 0 1.919214 -1.538078 5.599879 7 6 0 3.168484 -1.617302 6.126213 8 6 0 4.432481 -1.683973 5.429241 9 6 0 5.636181 -1.744239 6.042372 10 6 0 6.892264 -1.807451 5.261130 11 6 0 8.185358 -1.866817 6.058724 12 1 0 9.035694 -1.935293 5.377881 13 1 0 8.289496 -0.971253 6.685250 14 1 0 8.183354 -2.730510 6.735801 15 8 0 6.902633 -1.797691 4.035467 16 1 0 5.707929 -1.746111 7.129180 17 1 0 4.455042 -1.679391 4.343026 18 1 0 3.248309 -1.619370 7.215164 19 6 0 0.721407 -1.459215 6.500832 20 1 0 0.998158 -1.400660 7.558214 21 1 0 0.103515 -0.584306 6.260205 22 1 0 0.080335 -2.341260 6.362138 23 1 0 0.707367 -2.100532 3.915668 24 1 0 2.405409 -1.954925 3.523707 25 1 0 2.246861 0.536715 3.780286 26 1 0 0.534355 0.400411 4.139083 27 1 0 1.955569 -0.135292 1.462746 28 6 0 -1.446672 0.142765 2.192659 29 1 0 -1.356254 0.129533 3.281457 30 1 0 -1.960943 1.071638 1.908041 31 1 0 -2.114483 -0.680088 1.902316 32 1 0 0.768031 -0.063993 -0.497631 33 1 0 -0.821427 -0.844721 -0.372546 34 1 0 -0.712464 0.911417 -0.404079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510176 0.000000 3 C 2.482246 1.342393 0.000000 4 C 3.929168 2.561787 1.507051 0.000000 5 C 4.768023 3.499764 2.544358 1.556077 0.000000 6 C 6.212826 4.855311 3.901699 2.567520 1.519533 7 C 7.207482 5.924357 4.807532 3.495670 2.550304 8 C 7.364430 6.264499 5.009322 3.943839 3.122358 9 C 8.611044 7.555198 6.268991 5.221913 4.473887 10 C 9.043554 8.175027 6.856254 6.048443 5.417235 11 C 10.541976 9.670936 8.344731 7.491408 6.869834 12 H 10.889683 10.142450 8.819144 8.111797 7.548154 13 H 10.879310 9.940218 8.604097 7.657173 7.180131 14 H 11.125576 10.206244 8.906154 7.985891 7.185931 15 O 8.392827 7.692616 6.390323 5.834018 5.304589 16 H 9.453753 8.307532 7.051789 5.868320 5.096496 17 H 6.614992 5.660071 4.378051 3.582183 2.862936 18 H 8.190630 6.851227 5.781451 4.388959 3.511424 19 C 6.754861 5.302452 4.639363 3.301304 2.546858 20 H 7.808785 6.342101 5.628503 4.215501 3.499808 21 H 6.322104 4.823445 4.309406 3.005509 2.776949 22 H 6.812257 5.428895 4.944433 3.816281 2.844730 23 H 4.563856 3.337222 2.767563 2.162649 1.098435 24 H 4.829400 3.805044 2.730998 2.165520 1.091092 25 H 4.565292 3.339489 2.136478 1.097764 2.162450 26 H 4.250823 2.763180 2.160202 1.095513 2.183931 27 H 2.637641 2.082341 1.091022 2.198980 3.002359 28 C 2.540406 1.509723 2.526602 3.127887 3.964530 29 H 3.500450 2.186392 2.707316 2.730221 3.483299 30 H 2.813925 2.159369 3.237311 3.878304 4.920875 31 H 2.790935 2.157059 3.253154 3.897514 4.405896 32 H 1.094375 2.170642 2.610461 4.114979 4.902159 33 H 1.099307 2.164470 3.210147 4.573736 5.143021 34 H 1.099316 2.164901 3.216636 4.587994 5.622214 6 7 8 9 10 6 C 0.000000 7 C 1.357932 0.000000 8 C 2.523275 1.444959 0.000000 9 C 3.748886 2.472382 1.352204 0.000000 10 C 4.991847 3.827671 2.468610 1.480568 0.000000 11 C 6.291515 5.023529 3.809693 2.552175 1.520452 12 H 7.131013 5.923283 4.610354 3.469113 2.150411 13 H 6.486895 5.191789 4.118506 2.837408 2.163239 14 H 6.477010 5.172983 4.107479 2.818096 2.166473 15 O 5.229650 4.283413 2.838518 2.373695 1.225745 16 H 4.091015 2.733371 2.126128 1.089175 2.212695 17 H 2.833738 2.199737 1.086459 2.070525 2.607559 18 H 2.093382 1.091875 2.143819 2.663262 4.139085 19 C 1.500892 2.480628 3.869224 4.944332 6.303776 20 H 2.168481 2.609191 4.050602 4.891532 6.338972 21 H 2.154641 3.237139 4.543096 5.657145 6.970032 22 H 2.146536 3.180635 4.499278 5.596973 6.920950 23 H 2.149766 3.343220 4.042388 5.379872 6.336333 24 H 2.172702 2.733004 2.795263 4.101945 4.813757 25 H 2.779035 3.315502 3.525258 4.669826 5.409970 26 H 2.794548 3.867620 4.604840 5.852406 6.823243 27 H 4.368638 5.041373 4.926113 6.091682 6.449402 28 C 5.075783 6.314297 6.955349 8.279365 9.097072 29 H 4.345653 5.622929 6.435157 7.747763 8.701095 30 H 5.957844 7.164802 7.801802 9.096051 9.895030 31 H 5.538847 6.828573 7.503980 8.851286 9.678536 32 H 6.377913 7.214586 7.154043 8.324287 8.585406 33 H 6.607701 7.664864 7.872015 9.146639 9.600321 34 H 6.998090 8.006303 8.199642 9.429451 9.865025 11 12 13 14 15 11 C 0.000000 12 H 1.091470 0.000000 13 H 1.097914 1.787568 0.000000 14 H 1.097453 1.789636 1.763181 0.000000 15 O 2.396608 2.524076 3.102860 3.130847 0.000000 16 H 2.701499 3.765217 2.731660 2.692864 3.316781 17 H 4.110232 4.703062 4.548682 4.553080 2.469674 18 H 5.076715 6.080233 5.110228 5.081249 4.847304 19 C 7.488134 8.403275 7.586045 7.573114 6.663343 20 H 7.356740 8.345159 7.355955 7.353361 6.886959 21 H 8.185451 9.076755 8.206137 8.373541 7.256016 22 H 8.124565 9.018427 8.328964 8.120965 7.228597 23 H 7.782523 8.457329 8.150739 8.015012 6.203820 24 H 6.312043 6.884695 6.751699 6.656105 4.528978 25 H 6.799558 7.399418 6.872134 7.392684 5.214478 26 H 8.207508 8.902972 8.276874 8.663302 6.737756 27 H 7.932935 8.288333 8.251788 8.563035 5.818583 28 C 10.571702 11.150963 10.780417 11.028747 8.767680 29 H 10.136123 10.800514 10.287762 10.541180 8.514220 30 H 11.349454 11.916688 11.492025 11.860453 9.556253 31 H 11.170084 11.746554 11.454432 11.559077 9.333153 32 H 10.062440 10.313955 10.439796 10.696722 7.822277 33 H 11.114319 11.463839 11.525511 11.626301 8.944262 34 H 11.342735 11.685950 11.611990 11.974018 9.221634 16 17 18 19 20 16 H 0.000000 17 H 3.055623 0.000000 18 H 2.464384 3.115924 0.000000 19 C 5.034136 4.317943 2.630808 0.000000 20 H 4.741872 4.729184 2.286635 1.094567 0.000000 21 H 5.789159 4.879608 3.445727 1.097797 1.775288 22 H 5.710724 4.863429 3.359292 1.099188 1.776999 23 H 5.954653 3.795400 4.192205 2.663561 3.720555 24 H 4.893840 2.224454 3.801307 3.456134 4.308691 25 H 5.329669 3.178657 4.177318 3.702987 4.425542 26 H 6.349339 4.442854 4.572454 3.011819 3.892226 27 H 6.984512 4.114319 6.079801 5.353339 6.298613 28 C 8.895247 6.540226 7.097431 5.082053 6.094960 29 H 8.259885 6.178211 6.303548 4.147912 5.116190 30 H 9.695958 7.393387 7.908437 5.890157 6.840540 31 H 9.468191 7.079147 7.607111 5.458540 6.495917 32 H 9.241231 6.295674 8.249738 7.136336 8.169227 33 H 9.986034 7.125616 8.645008 7.071157 8.155790 34 H 10.248604 7.480000 8.952400 7.440005 8.465816 21 22 23 24 25 21 H 0.000000 22 H 1.760061 0.000000 23 H 2.856647 2.536993 0.000000 24 H 3.829586 3.689433 1.748766 0.000000 25 H 3.464191 4.431990 3.056705 2.509828 0.000000 26 H 2.377908 3.558773 2.516856 3.070364 1.754991 27 H 5.162105 5.690944 3.381864 2.785854 2.430522 28 C 4.413235 5.087896 3.555422 4.583724 4.039548 29 H 3.393145 4.202285 3.103860 4.307407 3.660201 30 H 5.093669 5.971069 4.605769 5.552971 4.636492 31 H 4.890796 5.240871 3.746209 4.968253 4.901908 32 H 6.810334 7.260530 4.860903 4.735799 4.566000 33 H 6.701993 6.957641 4.722610 5.179364 5.344975 34 H 6.878640 7.549180 5.454170 5.776205 5.138766 26 27 28 29 30 26 H 0.000000 27 H 3.077273 0.000000 28 C 2.789161 3.490750 0.000000 29 H 2.093633 3.787613 1.092626 0.000000 30 H 3.413884 4.122382 1.099220 1.771858 0.000000 31 H 3.631384 4.129812 1.098799 1.769866 1.758452 32 H 4.665768 2.293122 3.490748 4.339533 3.811065 33 H 4.872709 3.403423 2.818924 3.819286 3.189358 34 H 4.738777 3.420385 2.805875 3.822170 2.632541 31 32 33 34 31 H 0.000000 32 H 3.801079 0.000000 33 H 2.621849 1.775263 0.000000 34 H 3.133369 1.775399 1.759797 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 4.757408 -2.203028 -0.287822 2 6 0 3.974378 -0.968419 0.090644 3 6 0 2.649319 -1.030042 0.296653 4 6 0 1.713224 0.095480 0.654603 5 6 0 0.936387 0.633794 -0.581567 6 6 0 -0.034274 1.751276 -0.238006 7 6 0 -1.369029 1.586200 -0.050504 8 6 0 -2.141887 0.367981 -0.131353 9 6 0 -3.474082 0.297061 0.089283 10 6 0 -4.200019 -0.989610 -0.008564 11 6 0 -5.694952 -0.948015 0.265698 12 1 0 -6.120825 -1.945028 0.139589 13 1 0 -5.886453 -0.594925 1.287495 14 1 0 -6.193688 -0.244387 -0.412956 15 8 0 -3.633875 -2.042178 -0.280654 16 1 0 -4.044090 1.188863 0.346345 17 1 0 -1.652494 -0.570942 -0.374891 18 1 0 -1.947010 2.475815 0.207785 19 6 0 0.589036 3.108657 -0.090768 20 1 0 -0.130233 3.863942 0.241308 21 1 0 1.417986 3.086340 0.628608 22 1 0 1.016043 3.438844 -1.048293 23 1 0 1.672989 1.002224 -1.308365 24 1 0 0.430359 -0.203770 -1.064171 25 1 0 0.977093 -0.265480 1.384607 26 1 0 2.249617 0.918112 1.140101 27 1 0 2.167277 -2.000230 0.167423 28 6 0 4.804307 0.286482 0.215968 29 1 0 4.214931 1.172275 0.464643 30 1 0 5.576410 0.166928 0.989175 31 1 0 5.337751 0.492092 -0.722392 32 1 0 4.117754 -3.088721 -0.351456 33 1 0 5.256717 -2.073075 -1.258532 34 1 0 5.551978 -2.408346 0.443613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0807305 0.2256452 0.1907009 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 810.4723353414 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 250 RedAO= T EigKep= 1.67D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513763/Gau-15615.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999995 -0.000937 0.000262 -0.002875 Ang= -0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.619886716 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0099 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 -0.000085467 0.000078954 -0.000054339 2 6 0.000071638 0.000598448 0.000141529 3 6 -0.000237499 -0.000518842 0.000196784 4 6 0.000748245 0.000674508 0.000412614 5 6 -0.000006557 0.000822317 0.002686052 6 6 0.004481326 -0.000295013 -0.005890857 7 6 -0.001805187 0.000951717 0.002082389 8 6 -0.001734729 -0.000035542 -0.000580167 9 6 0.000115253 -0.000365171 0.000132203 10 6 0.000171439 0.001578017 -0.000613124 11 6 -0.000203184 -0.000384039 0.000156917 12 1 0.000110342 -0.000028476 0.000049510 13 1 -0.000052241 -0.000012766 -0.000077009 14 1 0.000147357 -0.000087125 0.000005956 15 8 -0.000043460 -0.000594136 0.000429146 16 1 -0.000019158 -0.000114970 -0.000002784 17 1 -0.001364437 -0.000292075 -0.001698961 18 1 -0.000458724 -0.000055375 -0.000444393 19 6 -0.001554948 -0.000540281 0.002108474 20 1 -0.000049161 -0.000043011 -0.000260619 21 1 -0.000571847 0.000087921 0.000378135 22 1 -0.000651647 0.000232174 0.000285836 23 1 0.000118787 -0.000143995 0.000896319 24 1 0.002930952 -0.000849791 -0.000326133 25 1 -0.000194463 0.000369213 0.000025883 26 1 0.000029597 -0.000418231 0.000041450 27 1 0.000078748 -0.000508334 0.000028561 28 6 -0.000050155 -0.000010575 -0.000185636 29 1 -0.000085552 0.000066892 0.000011008 30 1 0.000047915 -0.000086715 -0.000003743 31 1 0.000019863 -0.000075969 0.000062820 32 1 0.000010270 -0.000016666 -0.000045728 33 1 0.000016620 0.000016532 0.000020423 34 1 0.000070067 0.000000403 0.000031483 ------------------------------------------------------------------- Cartesian Forces: Max 0.005890857 RMS 0.001014127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007386669 RMS 0.001172807 Search for a local minimum. Step number 2 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.41D-03 DEPred=-2.23D-03 R= 6.31D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 5.0454D-01 5.9909D-01 Trust test= 6.31D-01 RLast= 2.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00502 0.00619 0.00633 0.00634 Eigenvalues --- 0.00652 0.00678 0.00722 0.01027 0.01209 Eigenvalues --- 0.01256 0.01483 0.01561 0.01898 0.02082 Eigenvalues --- 0.02096 0.02680 0.02726 0.02849 0.03989 Eigenvalues --- 0.04037 0.05424 0.05449 0.06832 0.06972 Eigenvalues --- 0.06985 0.07178 0.07199 0.07252 0.07263 Eigenvalues --- 0.07272 0.09279 0.09410 0.12818 0.12857 Eigenvalues --- 0.15726 0.15996 0.15999 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 --- 0.16106 0.20606 0.21928 0.21942 0.22000 Eigenvalues --- 0.22001 0.22027 0.24440 0.24998 0.24999 Eigenvalues --- 0.25000 0.25000 0.27121 0.28498 0.30369 Eigenvalues --- 0.31348 0.31356 0.31483 0.31562 0.33518 Eigenvalues --- 0.33804 0.33813 0.33824 0.33844 0.33856 Eigenvalues --- 0.33881 0.33949 0.33979 0.34002 0.34030 Eigenvalues --- 0.34248 0.34346 0.34536 0.34580 0.34687 Eigenvalues --- 0.34704 0.34731 0.34771 0.34929 0.34952 Eigenvalues --- 0.37859 0.39438 0.54620 0.55516 0.56644 Eigenvalues --- 0.92518 RFO step: Lambda=-4.02406479D-04 EMin= 2.30023383D-03 Quartic linear search produced a step of -0.24216. Iteration 1 RMS(Cart)= 0.04271172 RMS(Int)= 0.00037427 Iteration 2 RMS(Cart)= 0.00063825 RMS(Int)= 0.00005276 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00005276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85382 0.00005 -0.00011 0.00026 0.00015 2.85397 R2 2.06807 0.00003 -0.00014 0.00025 0.00011 2.06818 R3 2.07739 -0.00003 -0.00022 0.00024 0.00002 2.07741 R4 2.07741 -0.00004 -0.00019 0.00017 -0.00003 2.07738 R5 2.53676 0.00003 0.00006 -0.00004 0.00002 2.53677 R6 2.85296 -0.00000 0.00014 -0.00019 -0.00005 2.85291 R7 2.84791 -0.00018 0.00038 -0.00095 -0.00056 2.84735 R8 2.06173 0.00009 -0.00015 0.00039 0.00024 2.06198 R9 2.94056 -0.00015 0.00010 -0.00056 -0.00046 2.94010 R10 2.07447 0.00005 -0.00030 0.00051 0.00021 2.07469 R11 2.07022 -0.00018 -0.00027 -0.00003 -0.00030 2.06992 R12 2.87150 -0.00457 -0.00357 -0.00627 -0.00984 2.86166 R13 2.07574 -0.00018 -0.00010 -0.00027 -0.00037 2.07537 R14 2.06187 0.00267 0.00225 0.00288 0.00513 2.06700 R15 2.56612 -0.00498 -0.00100 -0.00562 -0.00663 2.55949 R16 2.83628 0.00375 0.00263 0.00540 0.00803 2.84431 R17 2.73058 -0.00143 0.00035 -0.00327 -0.00292 2.72765 R18 2.06334 -0.00048 -0.00074 -0.00003 -0.00077 2.06257 R19 2.55529 0.00024 -0.00015 0.00053 0.00039 2.55568 R20 2.05311 0.00167 0.00048 0.00295 0.00343 2.05654 R21 2.79787 0.00012 -0.00013 0.00043 0.00030 2.79817 R22 2.05824 -0.00000 -0.00008 0.00010 0.00002 2.05826 R23 2.87324 0.00009 -0.00022 0.00053 0.00031 2.87354 R24 2.31632 -0.00043 0.00036 -0.00086 -0.00049 2.31583 R25 2.06258 0.00006 -0.00018 0.00037 0.00019 2.06277 R26 2.07476 -0.00006 -0.00027 0.00023 -0.00004 2.07472 R27 2.07389 0.00007 -0.00027 0.00052 0.00025 2.07414 R28 2.06843 -0.00027 -0.00191 0.00201 0.00010 2.06853 R29 2.07454 0.00031 -0.00009 0.00081 0.00072 2.07526 R30 2.07716 0.00016 -0.00030 0.00076 0.00046 2.07762 R31 2.06476 0.00000 -0.00028 0.00039 0.00011 2.06487 R32 2.07723 -0.00009 -0.00023 0.00009 -0.00013 2.07709 R33 2.07643 0.00003 -0.00017 0.00029 0.00012 2.07655 A1 1.95320 0.00005 -0.00012 0.00041 0.00028 1.95348 A2 1.93923 -0.00002 -0.00004 -0.00000 -0.00004 1.93919 A3 1.93983 -0.00004 0.00017 -0.00042 -0.00025 1.93958 A4 1.88578 -0.00002 0.00019 -0.00031 -0.00012 1.88566 A5 1.88599 -0.00002 0.00022 -0.00043 -0.00021 1.88578 A6 1.85595 0.00004 -0.00043 0.00076 0.00033 1.85629 A7 2.10917 -0.00015 0.00006 -0.00051 -0.00046 2.10871 A8 1.99908 -0.00020 0.00022 -0.00090 -0.00067 1.99841 A9 2.17492 0.00034 -0.00028 0.00142 0.00114 2.17606 A10 2.23355 0.00040 -0.00050 0.00203 0.00154 2.23509 A11 2.04740 -0.00010 -0.00009 -0.00013 -0.00021 2.04719 A12 2.00184 -0.00029 0.00056 -0.00187 -0.00131 2.00053 A13 1.96034 -0.00059 0.00070 -0.00305 -0.00235 1.95799 A14 1.90593 0.00011 0.00032 0.00012 0.00044 1.90637 A15 1.94114 0.00029 -0.00001 0.00096 0.00095 1.94209 A16 1.88311 0.00028 -0.00012 0.00152 0.00141 1.88452 A17 1.91423 0.00004 -0.00078 0.00048 -0.00030 1.91393 A18 1.85515 -0.00010 -0.00016 0.00018 0.00002 1.85517 A19 1.97545 -0.00009 -0.00021 -0.00161 -0.00181 1.97364 A20 1.88272 0.00063 0.00091 0.00652 0.00743 1.89015 A21 1.89373 0.00037 0.00038 -0.00041 -0.00003 1.89371 A22 1.90848 -0.00037 0.00274 -0.00451 -0.00177 1.90670 A23 1.94795 -0.00085 -0.00685 -0.00192 -0.00878 1.93917 A24 1.85024 0.00040 0.00345 0.00253 0.00595 1.85619 A25 2.17694 -0.00530 -0.02091 0.01194 -0.00897 2.16798 A26 2.00643 0.00375 0.00293 0.00745 0.01038 2.01682 A27 2.09971 0.00155 0.01799 -0.01935 -0.00137 2.09835 A28 2.24017 -0.00739 -0.00588 -0.01756 -0.02345 2.21673 A29 2.04197 0.00326 0.00205 0.00794 0.00997 2.05194 A30 2.00096 0.00413 0.00385 0.00972 0.01356 2.01451 A31 2.16764 0.00073 0.00169 0.00028 0.00196 2.16961 A32 2.09464 -0.00178 -0.00253 -0.00463 -0.00716 2.08748 A33 2.02087 0.00105 0.00085 0.00438 0.00523 2.02610 A34 2.11513 0.00026 -0.00010 0.00103 0.00094 2.11607 A35 2.10733 -0.00014 -0.00023 -0.00021 -0.00045 2.10689 A36 2.06072 -0.00012 0.00033 -0.00082 -0.00049 2.06023 A37 2.03352 -0.00024 0.00052 -0.00121 -0.00106 2.03246 A38 2.13467 0.00011 -0.00033 0.00097 0.00027 2.13494 A39 2.11491 0.00013 -0.00016 0.00082 0.00029 2.11519 A40 1.91538 0.00013 -0.00060 0.00134 0.00074 1.91611 A41 1.92641 -0.00014 -0.00041 -0.00017 -0.00057 1.92584 A42 1.93137 0.00017 0.00009 0.00074 0.00083 1.93221 A43 1.91054 -0.00002 0.00049 -0.00090 -0.00040 1.91013 A44 1.91441 -0.00016 0.00074 -0.00165 -0.00092 1.91350 A45 1.86508 0.00002 -0.00028 0.00057 0.00029 1.86537 A46 1.96158 -0.00037 0.00504 -0.00841 -0.00337 1.95822 A47 1.93852 0.00074 -0.00103 0.00475 0.00372 1.94223 A48 1.92575 0.00090 -0.00114 0.00595 0.00482 1.93056 A49 1.88748 -0.00031 -0.00103 -0.00053 -0.00155 1.88594 A50 1.88839 -0.00029 -0.00100 0.00007 -0.00092 1.88747 A51 1.85835 -0.00073 -0.00121 -0.00169 -0.00290 1.85545 A52 1.97820 0.00013 -0.00014 0.00082 0.00068 1.97889 A53 1.93277 -0.00005 -0.00031 0.00015 -0.00016 1.93261 A54 1.93000 -0.00002 0.00051 -0.00075 -0.00024 1.92976 A55 1.88280 -0.00005 0.00007 -0.00036 -0.00028 1.88252 A56 1.88025 -0.00006 0.00029 -0.00059 -0.00030 1.87995 A57 1.85465 0.00004 -0.00045 0.00072 0.00028 1.85492 D1 -0.00935 0.00001 -0.00058 0.00162 0.00105 -0.00830 D2 3.12613 0.00002 -0.00032 0.00224 0.00192 3.12805 D3 2.10038 0.00001 -0.00045 0.00150 0.00106 2.10144 D4 -1.04733 0.00003 -0.00019 0.00212 0.00193 -1.04539 D5 -2.11974 0.00003 -0.00090 0.00219 0.00129 -2.11846 D6 1.01573 0.00004 -0.00064 0.00281 0.00216 1.01789 D7 -3.12227 -0.00005 0.00057 -0.00160 -0.00103 -3.12330 D8 -0.01272 -0.00003 -0.00024 -0.00016 -0.00040 -0.01311 D9 0.02608 -0.00006 0.00028 -0.00227 -0.00199 0.02409 D10 3.13564 -0.00004 -0.00053 -0.00083 -0.00136 3.13428 D11 3.11529 0.00005 -0.00159 0.00402 0.00243 3.11772 D12 -1.04918 0.00005 -0.00182 0.00425 0.00243 -1.04676 D13 1.00192 0.00005 -0.00224 0.00476 0.00252 1.00444 D14 -0.03268 0.00006 -0.00132 0.00466 0.00334 -0.02935 D15 2.08603 0.00006 -0.00155 0.00488 0.00333 2.08936 D16 -2.14605 0.00006 -0.00197 0.00540 0.00342 -2.14263 D17 1.73794 0.00024 -0.00809 0.02601 0.01792 1.75586 D18 -2.45698 0.00029 -0.00757 0.02605 0.01848 -2.43850 D19 -0.41505 0.00040 -0.00758 0.02691 0.01933 -0.39572 D20 -1.37232 0.00022 -0.00729 0.02457 0.01728 -1.35504 D21 0.71595 0.00027 -0.00677 0.02462 0.01785 0.73379 D22 2.75787 0.00038 -0.00678 0.02547 0.01870 2.77657 D23 3.12147 -0.00027 -0.00325 0.00266 -0.00058 3.12089 D24 -1.04783 -0.00036 0.00071 0.00049 0.00120 -1.04663 D25 0.94928 0.00061 0.00543 0.00659 0.01202 0.96129 D26 1.01995 -0.00023 -0.00400 0.00338 -0.00061 1.01934 D27 3.13384 -0.00032 -0.00004 0.00121 0.00117 3.13500 D28 -1.15224 0.00065 0.00468 0.00731 0.01199 -1.14026 D29 -0.99372 -0.00029 -0.00334 0.00209 -0.00125 -0.99497 D30 1.12016 -0.00038 0.00062 -0.00009 0.00053 1.12069 D31 3.11727 0.00060 0.00534 0.00601 0.01135 3.12862 D32 -1.72317 0.00018 -0.00939 -0.01357 -0.02299 -1.74616 D33 1.40380 0.00025 -0.00761 -0.01076 -0.01832 1.38547 D34 2.46074 -0.00030 -0.01234 -0.01763 -0.03000 2.43074 D35 -0.69548 -0.00023 -0.01056 -0.01482 -0.02533 -0.72081 D36 0.41923 -0.00005 -0.01415 -0.01679 -0.03100 0.38823 D37 -2.73699 0.00002 -0.01237 -0.01398 -0.02633 -2.76331 D38 -0.00124 -0.00044 -0.00162 -0.01118 -0.01281 -0.01406 D39 3.12540 -0.00016 0.00081 -0.00266 -0.00186 3.12354 D40 -3.12748 -0.00053 -0.00342 -0.01436 -0.01778 3.13793 D41 -0.00084 -0.00025 -0.00098 -0.00584 -0.00682 -0.00766 D42 -3.05448 -0.00004 0.00211 -0.00721 -0.00506 -3.05954 D43 -0.93724 -0.00017 0.00360 -0.01039 -0.00676 -0.94400 D44 1.11936 -0.00005 0.00076 -0.00577 -0.00497 1.11439 D45 0.07319 -0.00003 0.00363 -0.00426 -0.00067 0.07253 D46 2.19043 -0.00017 0.00512 -0.00744 -0.00237 2.18807 D47 -2.03616 -0.00005 0.00228 -0.00282 -0.00058 -2.03673 D48 3.12621 0.00008 0.00350 -0.00084 0.00265 3.12887 D49 -0.00637 -0.00006 0.00114 -0.00402 -0.00288 -0.00925 D50 -0.00072 -0.00019 0.00111 -0.00919 -0.00808 -0.00880 D51 -3.13331 -0.00033 -0.00125 -0.01236 -0.01361 3.13627 D52 -3.13902 0.00002 -0.00108 0.00052 -0.00056 -3.13957 D53 0.00099 0.00003 -0.00062 0.00057 -0.00006 0.00094 D54 -0.00609 0.00014 0.00119 0.00354 0.00474 -0.00135 D55 3.13393 0.00015 0.00165 0.00359 0.00524 3.13916 D56 3.13767 0.00021 0.00165 0.02257 0.02422 -3.12130 D57 0.01018 -0.00023 -0.00222 -0.02430 -0.02652 -0.01634 D58 -0.00238 0.00020 0.00121 0.02252 0.02373 0.02135 D59 -3.12987 -0.00023 -0.00266 -0.02435 -0.02701 3.12631 D60 3.11714 -0.00019 -0.00247 -0.02192 -0.02439 3.09275 D61 -1.05891 -0.00022 -0.00251 -0.02228 -0.02478 -1.08370 D62 1.00200 -0.00018 -0.00305 -0.02122 -0.02427 0.97773 D63 -0.03838 0.00025 0.00136 0.02438 0.02573 -0.01265 D64 2.06875 0.00021 0.00132 0.02402 0.02534 2.09409 D65 -2.15353 0.00025 0.00078 0.02508 0.02585 -2.12767 Item Value Threshold Converged? Maximum Force 0.007387 0.000450 NO RMS Force 0.001173 0.000300 NO Maximum Displacement 0.130561 0.001800 NO RMS Displacement 0.042815 0.001200 NO Predicted change in Energy=-3.181389D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166785 0.004963 -0.023294 2 6 0 -0.098811 0.022307 1.485329 3 6 0 1.081730 -0.039558 2.121365 4 6 0 1.337178 -0.055548 3.606219 5 6 0 1.625033 -1.489289 4.137388 6 6 0 1.912968 -1.525071 5.623655 7 6 0 3.155827 -1.596976 6.157134 8 6 0 4.406421 -1.667952 5.439910 9 6 0 5.621768 -1.724102 6.030491 10 6 0 6.863626 -1.792933 5.226994 11 6 0 8.168483 -1.879726 6.002935 12 1 0 9.005509 -1.974996 5.308792 13 1 0 8.305916 -0.982220 6.620160 14 1 0 8.156965 -2.738113 6.686849 15 8 0 6.850787 -1.819209 4.001859 16 1 0 5.713704 -1.718862 7.115777 17 1 0 4.402381 -1.675291 4.351669 18 1 0 3.239040 -1.599071 7.245421 19 6 0 0.705920 -1.461561 6.520570 20 1 0 0.979595 -1.408043 7.579074 21 1 0 0.080595 -0.589768 6.286175 22 1 0 0.069204 -2.346095 6.375862 23 1 0 0.750855 -2.118477 3.922753 24 1 0 2.456116 -1.911175 3.564914 25 1 0 2.211144 0.570288 3.829481 26 1 0 0.497797 0.380478 4.158600 27 1 0 1.978892 -0.114932 1.504898 28 6 0 -1.440078 0.119817 2.171384 29 1 0 -1.371336 0.107079 3.261828 30 1 0 -1.961444 1.041650 1.877219 31 1 0 -2.090437 -0.712217 1.867648 32 1 0 0.827706 -0.052756 -0.476556 33 1 0 -0.755188 -0.851019 -0.383254 34 1 0 -0.664556 0.906483 -0.407936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510254 0.000000 3 C 2.482002 1.342402 0.000000 4 C 3.929241 2.562479 1.506752 0.000000 5 C 4.770186 3.505706 2.541898 1.555832 0.000000 6 C 6.209220 4.854624 3.894065 2.561460 1.514324 7 C 7.197476 5.919502 4.797381 3.491511 2.536592 8 C 7.318433 6.228386 4.971718 3.922056 3.076460 9 C 8.552504 7.512220 6.223415 5.197968 4.428642 10 C 8.956821 8.109912 6.793348 6.015567 5.359319 11 C 10.456777 9.611172 8.287030 7.465829 6.815383 12 H 10.792700 10.074558 8.757391 8.086182 7.488627 13 H 10.811877 9.900252 8.562514 7.648913 7.145312 14 H 11.037903 10.140688 8.842216 7.949587 7.122180 15 O 8.293116 7.617152 6.323404 5.802320 5.237912 16 H 9.408404 8.277616 7.015654 5.851289 5.063668 17 H 6.545291 5.599863 4.321644 3.546087 2.791806 18 H 8.185768 6.851917 5.774255 4.386722 3.503846 19 C 6.762726 5.310659 4.638570 3.296786 2.554426 20 H 7.817082 6.351581 5.627590 4.211969 3.502626 21 H 6.342263 4.843030 4.318639 3.007748 2.794943 22 H 6.821464 5.436439 4.944296 3.811205 2.857531 23 H 4.574096 3.353494 2.770628 2.167866 1.098241 24 H 4.840086 3.819774 2.734176 2.167275 1.093807 25 H 4.562677 3.336349 2.136622 1.097877 2.163374 26 H 4.250991 2.762355 2.160495 1.095356 2.183378 27 H 2.636982 2.082322 1.091151 2.197925 2.990665 28 C 2.539898 1.509695 2.527335 3.130920 3.981118 29 H 3.500486 2.186883 2.709187 2.735160 3.506169 30 H 2.812023 2.159176 3.238754 3.882550 4.937290 31 H 2.791138 2.156912 3.252612 3.899024 4.422701 32 H 1.094436 2.170959 2.610344 4.114441 4.897738 33 H 1.099316 2.164517 3.210273 4.574568 5.148694 34 H 1.099302 2.164784 3.215878 4.587579 5.625114 6 7 8 9 10 6 C 0.000000 7 C 1.354426 0.000000 8 C 2.504294 1.443411 0.000000 9 C 3.736352 2.472461 1.352407 0.000000 10 C 4.973741 3.827706 2.469576 1.480728 0.000000 11 C 6.277029 5.022991 3.809849 2.551614 1.520615 12 H 7.113769 5.922953 4.611190 3.468934 2.151163 13 H 6.492881 5.207277 4.131498 2.846533 2.162954 14 H 6.448980 5.156954 4.094713 2.808246 2.167318 15 O 5.205650 4.283378 2.840033 2.373790 1.225484 16 H 4.087735 2.734335 2.126055 1.089185 2.212534 17 H 2.799588 2.195390 1.088273 2.075507 2.614911 18 H 2.096203 1.091465 2.151138 2.677513 4.153221 19 C 1.505142 2.480416 3.860587 4.947187 6.300832 20 H 2.169917 2.606452 4.048051 4.903852 6.348404 21 H 2.161322 3.238545 4.537777 5.661862 6.969862 22 H 2.153917 3.183749 4.488578 5.597956 6.913035 23 H 2.143760 3.323900 3.983454 5.322019 6.258833 24 H 2.163909 2.703317 2.716332 4.016892 4.711967 25 H 2.774617 3.317744 3.524548 4.662727 5.402170 26 H 2.789303 3.869055 4.595124 5.847077 6.810944 27 H 4.353963 5.022442 4.877406 6.028347 6.366342 28 C 5.085937 6.321070 6.932600 8.256053 9.052451 29 H 4.362201 5.637536 6.424738 7.740945 8.676781 30 H 5.969498 7.174014 7.783599 9.077673 9.855847 31 H 5.549376 6.834163 7.475537 8.822204 9.624365 32 H 6.368523 7.197959 7.100749 8.253368 8.484753 33 H 6.607296 7.656969 7.824246 9.086472 9.508334 34 H 6.995440 7.997673 8.157195 9.375030 9.783292 11 12 13 14 15 11 C 0.000000 12 H 1.091570 0.000000 13 H 1.097895 1.787379 0.000000 14 H 1.097588 1.789250 1.763461 0.000000 15 O 2.396724 2.524910 3.110217 3.124045 0.000000 16 H 2.700043 3.763878 2.740044 2.681860 3.316550 17 H 4.117280 4.711124 4.567711 4.547478 2.477452 18 H 5.091359 6.094589 5.142440 5.078917 4.859410 19 C 7.492172 8.403285 7.615748 7.561435 6.650654 20 H 7.374741 8.360079 7.401069 7.353896 6.887410 21 H 8.195007 9.084505 8.241449 8.366820 7.250180 22 H 8.121261 9.007436 8.352440 8.103225 7.204398 23 H 7.707487 8.371440 8.102224 7.929353 6.107781 24 H 6.210964 6.777886 6.664657 6.552098 4.417297 25 H 6.798261 7.404743 6.880728 7.379895 5.221656 26 H 8.206675 8.902380 8.299576 8.647572 6.724855 27 H 7.852253 8.203828 8.182257 8.479521 5.733649 28 C 10.535815 11.105939 10.769889 10.984554 8.709128 29 H 10.122708 10.779797 10.301174 10.517338 8.477119 30 H 11.321280 11.880653 11.489570 11.823762 9.505473 31 H 11.122460 11.685723 11.434310 11.503834 9.258822 32 H 9.960353 10.200085 10.351373 10.594506 7.710646 33 H 11.021504 11.354908 11.452888 11.531433 8.832750 34 H 11.264315 11.597158 11.551221 11.892783 9.129954 16 17 18 19 20 16 H 0.000000 17 H 3.059699 0.000000 18 H 2.480951 3.119771 0.000000 19 C 5.049591 4.291111 2.638374 0.000000 20 H 4.766869 4.712009 2.291923 1.094620 0.000000 21 H 5.804740 4.857830 3.451757 1.098178 1.774645 22 H 5.727239 4.829468 3.370762 1.099431 1.776646 23 H 5.914809 3.703246 4.183416 2.679965 3.731718 24 H 4.822602 2.112481 3.775780 3.464281 4.306592 25 H 5.320514 3.180695 4.175084 3.692704 4.414742 26 H 6.352780 4.416927 4.578372 3.002553 3.889804 27 H 6.928447 4.051188 6.061703 5.347039 6.290178 28 C 8.888440 6.489252 7.112987 5.101126 6.118193 29 H 8.269509 6.140066 6.327364 4.170734 5.144034 30 H 9.693854 7.348670 7.926918 5.911142 6.867449 31 H 9.458373 7.018160 7.623010 5.480038 6.521477 32 H 9.181090 6.222755 8.236173 7.138581 8.170254 33 H 9.941588 7.049783 8.643502 7.083105 8.168134 34 H 10.206904 7.415744 8.949287 7.449163 8.476591 21 22 23 24 25 21 H 0.000000 22 H 1.758652 0.000000 23 H 2.893434 2.556209 0.000000 24 H 3.846359 3.713211 1.754690 0.000000 25 H 3.452580 4.424618 3.061144 2.507521 0.000000 26 H 2.375291 3.540359 2.522784 3.072320 1.754966 27 H 5.166198 5.687819 3.371689 2.774508 2.434575 28 C 4.443811 5.102577 3.588516 4.609467 4.035299 29 H 3.426423 4.217870 3.145412 4.337580 3.656633 30 H 5.125460 5.986496 4.639739 5.575152 4.630767 31 H 4.924607 5.259050 3.778091 4.998936 4.898695 32 H 6.825034 7.265698 4.860764 4.736974 4.565528 33 H 6.726668 6.971408 4.734587 5.198503 5.344753 34 H 6.899647 7.558941 5.468879 5.784576 5.132094 26 27 28 29 30 26 H 0.000000 27 H 3.079157 0.000000 28 C 2.787890 3.491227 0.000000 29 H 2.091078 3.789475 1.092683 0.000000 30 H 3.419022 4.123415 1.099150 1.771664 0.000000 31 H 3.625107 4.128895 1.098864 1.769771 1.758630 32 H 4.667034 2.292435 3.490590 4.340144 3.810163 33 H 4.869805 3.403254 2.817405 3.818928 3.185434 34 H 4.741413 3.419070 2.805917 3.821747 2.630993 31 32 33 34 31 H 0.000000 32 H 3.800756 0.000000 33 H 2.620824 1.775242 0.000000 34 H 3.135540 1.775301 1.760011 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 4.706350 -2.232849 -0.278279 2 6 0 3.947875 -0.979609 0.089105 3 6 0 2.624730 -1.017072 0.312548 4 6 0 1.709318 0.126850 0.664351 5 6 0 0.907668 0.637899 -0.567233 6 6 0 -0.040520 1.769569 -0.230424 7 6 0 -1.371449 1.614706 -0.032652 8 6 0 -2.125302 0.386697 -0.117121 9 6 0 -3.455889 0.292187 0.105616 10 6 0 -4.161534 -1.005506 0.002600 11 6 0 -5.661978 -0.981994 0.248334 12 1 0 -6.076865 -1.980238 0.096996 13 1 0 -5.875846 -0.648735 1.272332 14 1 0 -6.154849 -0.271378 -0.427537 15 8 0 -3.584551 -2.042705 -0.302553 16 1 0 -4.040010 1.173264 0.367972 17 1 0 -1.615686 -0.540528 -0.371842 18 1 0 -1.951053 2.503734 0.222269 19 6 0 0.590528 3.130473 -0.107243 20 1 0 -0.126739 3.891092 0.217070 21 1 0 1.423098 3.120434 0.608804 22 1 0 1.015213 3.448781 -1.070088 23 1 0 1.623411 0.979311 -1.327024 24 1 0 0.371228 -0.207623 -1.007392 25 1 0 0.989013 -0.206612 1.422835 26 1 0 2.265279 0.957361 1.112640 27 1 0 2.126251 -1.981747 0.205156 28 6 0 4.799766 0.263342 0.181486 29 1 0 4.229297 1.162936 0.424906 30 1 0 5.581708 0.143260 0.944558 31 1 0 5.321588 0.445170 -0.768325 32 1 0 4.051976 -3.109111 -0.320095 33 1 0 5.196108 -2.126684 -1.256728 34 1 0 5.505908 -2.439218 0.447381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0640459 0.2288034 0.1923870 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 811.6921428954 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 250 RedAO= T EigKep= 1.67D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513763/Gau-15615.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000765 -0.000234 0.000036 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.620192627 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0099 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 -0.000036524 0.000038088 -0.000070836 2 6 0.000128164 0.000512819 0.000127879 3 6 -0.000211951 -0.000251357 0.000028372 4 6 0.000015899 0.000201647 -0.000001418 5 6 0.000828989 0.000226986 0.001077170 6 6 -0.000327507 -0.000357445 -0.002302108 7 6 0.000353746 0.000061898 0.001553320 8 6 0.000517066 0.000157729 -0.000244972 9 6 0.000225355 0.001541662 -0.000366145 10 6 -0.000329987 -0.005252027 -0.000012274 11 6 0.000130471 0.001779891 0.000098196 12 1 0.000021878 0.000053152 0.000008104 13 1 0.000280823 -0.000070511 0.000189546 14 1 -0.000257072 -0.000001785 -0.000240013 15 8 0.000075706 0.001832245 -0.000004700 16 1 -0.000033662 0.000161772 -0.000022271 17 1 -0.000324221 0.000015330 0.000073270 18 1 -0.000118047 -0.000047049 -0.000501648 19 6 -0.000761993 0.000099031 0.000727229 20 1 -0.000013299 -0.000084769 -0.000315585 21 1 -0.000173489 0.000030528 0.000242832 22 1 -0.000058327 0.000117873 -0.000017707 23 1 -0.000060918 0.000193082 0.000100514 24 1 0.000257437 -0.000275420 -0.000145964 25 1 -0.000120657 0.000142534 0.000087290 26 1 -0.000035546 -0.000341402 -0.000038961 27 1 0.000027698 -0.000451074 0.000025428 28 6 -0.000036289 -0.000010727 -0.000088056 29 1 -0.000035894 0.000064757 -0.000017668 30 1 0.000009838 -0.000069955 -0.000018711 31 1 0.000030509 -0.000031152 0.000047113 32 1 -0.000012502 -0.000015922 -0.000003113 33 1 0.000003862 0.000040885 0.000007869 34 1 0.000040444 -0.000011314 0.000018019 ------------------------------------------------------------------- Cartesian Forces: Max 0.005252027 RMS 0.000701470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001434782 RMS 0.000336132 Search for a local minimum. Step number 3 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.06D-04 DEPred=-3.18D-04 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 8.4853D-01 3.7322D-01 Trust test= 9.62D-01 RLast= 1.24D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00499 0.00529 0.00628 0.00634 Eigenvalues --- 0.00636 0.00677 0.01026 0.01191 0.01256 Eigenvalues --- 0.01367 0.01516 0.01562 0.01898 0.02082 Eigenvalues --- 0.02118 0.02696 0.02784 0.02850 0.04005 Eigenvalues --- 0.04054 0.05420 0.05431 0.06829 0.06982 Eigenvalues --- 0.06984 0.07170 0.07181 0.07229 0.07254 Eigenvalues --- 0.07267 0.09256 0.09397 0.12809 0.12825 Eigenvalues --- 0.14642 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16032 Eigenvalues --- 0.16227 0.18903 0.21925 0.21943 0.22000 Eigenvalues --- 0.22006 0.22193 0.24446 0.24986 0.25000 Eigenvalues --- 0.25000 0.25009 0.27123 0.27460 0.30365 Eigenvalues --- 0.31332 0.31351 0.31376 0.31551 0.31710 Eigenvalues --- 0.33805 0.33814 0.33824 0.33847 0.33857 Eigenvalues --- 0.33879 0.33944 0.33978 0.34002 0.34036 Eigenvalues --- 0.34249 0.34322 0.34346 0.34537 0.34582 Eigenvalues --- 0.34688 0.34730 0.34768 0.34824 0.34929 Eigenvalues --- 0.35292 0.39128 0.54619 0.55820 0.56650 Eigenvalues --- 0.92505 RFO step: Lambda=-6.42088016D-04 EMin= 2.29910713D-03 Quartic linear search produced a step of -0.09683. Iteration 1 RMS(Cart)= 0.06722348 RMS(Int)= 0.00108973 Iteration 2 RMS(Cart)= 0.00205384 RMS(Int)= 0.00026265 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00026265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85397 0.00005 -0.00001 0.00037 0.00036 2.85433 R2 2.06818 -0.00001 -0.00001 0.00020 0.00019 2.06837 R3 2.07741 -0.00004 -0.00000 0.00007 0.00007 2.07747 R4 2.07738 -0.00003 0.00000 0.00001 0.00001 2.07739 R5 2.53677 -0.00006 -0.00000 -0.00010 -0.00011 2.53667 R6 2.85291 -0.00001 0.00001 -0.00018 -0.00017 2.85274 R7 2.84735 -0.00004 0.00005 -0.00103 -0.00098 2.84637 R8 2.06198 0.00004 -0.00002 0.00048 0.00046 2.06244 R9 2.94010 -0.00016 0.00004 -0.00112 -0.00108 2.93902 R10 2.07469 0.00000 -0.00002 0.00045 0.00043 2.07512 R11 2.06992 -0.00013 0.00003 -0.00051 -0.00048 2.06944 R12 2.86166 -0.00127 0.00095 -0.01294 -0.01199 2.84967 R13 2.07537 -0.00008 0.00004 -0.00058 -0.00055 2.07483 R14 2.06700 0.00038 -0.00050 0.00563 0.00513 2.07213 R15 2.55949 0.00069 0.00064 -0.00615 -0.00551 2.55398 R16 2.84431 0.00119 -0.00078 0.01113 0.01035 2.85466 R17 2.72765 0.00052 0.00028 -0.00257 -0.00228 2.72537 R18 2.06257 -0.00051 0.00007 -0.00171 -0.00163 2.06094 R19 2.55568 -0.00005 -0.00004 0.00047 0.00043 2.55611 R20 2.05654 -0.00007 -0.00033 0.00360 0.00327 2.05981 R21 2.79817 -0.00001 -0.00003 0.00042 0.00039 2.79856 R22 2.05826 -0.00002 -0.00000 0.00002 0.00001 2.05828 R23 2.87354 0.00008 -0.00003 0.00073 0.00070 2.87425 R24 2.31583 -0.00004 0.00005 -0.00085 -0.00080 2.31502 R25 2.06277 0.00001 -0.00002 0.00036 0.00034 2.06311 R26 2.07472 0.00008 0.00000 0.00034 0.00035 2.07507 R27 2.07414 -0.00015 -0.00002 0.00011 0.00008 2.07422 R28 2.06853 -0.00031 -0.00001 0.00056 0.00055 2.06908 R29 2.07526 0.00007 -0.00007 0.00109 0.00102 2.07628 R30 2.07762 -0.00006 -0.00004 0.00059 0.00055 2.07817 R31 2.06487 -0.00002 -0.00001 0.00026 0.00025 2.06512 R32 2.07709 -0.00006 0.00001 -0.00016 -0.00015 2.07694 R33 2.07655 -0.00001 -0.00001 0.00024 0.00023 2.07678 A1 1.95348 0.00001 -0.00003 0.00047 0.00044 1.95392 A2 1.93919 0.00001 0.00000 0.00006 0.00006 1.93925 A3 1.93958 -0.00002 0.00002 -0.00051 -0.00049 1.93909 A4 1.88566 -0.00001 0.00001 -0.00026 -0.00025 1.88542 A5 1.88578 -0.00000 0.00002 -0.00046 -0.00044 1.88533 A6 1.85629 0.00000 -0.00003 0.00071 0.00068 1.85696 A7 2.10871 -0.00008 0.00004 -0.00086 -0.00082 2.10789 A8 1.99841 -0.00011 0.00007 -0.00134 -0.00128 1.99713 A9 2.17606 0.00020 -0.00011 0.00221 0.00210 2.17815 A10 2.23509 0.00027 -0.00015 0.00320 0.00305 2.23814 A11 2.04719 -0.00008 0.00002 -0.00039 -0.00038 2.04681 A12 2.00053 -0.00019 0.00013 -0.00274 -0.00262 1.99791 A13 1.95799 -0.00008 0.00023 -0.00365 -0.00342 1.95457 A14 1.90637 0.00007 -0.00004 0.00045 0.00041 1.90678 A15 1.94209 0.00005 -0.00009 0.00176 0.00167 1.94376 A16 1.88452 -0.00009 -0.00014 0.00068 0.00054 1.88506 A17 1.91393 0.00004 0.00003 0.00047 0.00050 1.91444 A18 1.85517 0.00002 -0.00000 0.00048 0.00048 1.85565 A19 1.97364 0.00006 0.00018 -0.00184 -0.00167 1.97197 A20 1.89015 -0.00006 -0.00072 0.00761 0.00689 1.89704 A21 1.89371 0.00004 0.00000 0.00040 0.00039 1.89409 A22 1.90670 -0.00003 0.00017 -0.00447 -0.00429 1.90241 A23 1.93917 -0.00006 0.00085 -0.00605 -0.00520 1.93396 A24 1.85619 0.00004 -0.00058 0.00516 0.00456 1.86075 A25 2.16798 -0.00100 0.00087 -0.00076 0.00011 2.16809 A26 2.01682 0.00063 -0.00101 0.01265 0.01165 2.02847 A27 2.09835 0.00037 0.00013 -0.01190 -0.01176 2.08658 A28 2.21673 -0.00143 0.00227 -0.02976 -0.02750 2.18923 A29 2.05194 0.00064 -0.00097 0.01292 0.01195 2.06389 A30 2.01451 0.00080 -0.00131 0.01687 0.01555 2.03006 A31 2.16961 0.00071 -0.00019 0.00402 0.00382 2.17343 A32 2.08748 -0.00069 0.00069 -0.01007 -0.00938 2.07810 A33 2.02610 -0.00002 -0.00051 0.00607 0.00556 2.03165 A34 2.11607 0.00011 -0.00009 0.00160 0.00151 2.11758 A35 2.10689 -0.00009 0.00004 -0.00081 -0.00077 2.10612 A36 2.06023 -0.00001 0.00005 -0.00079 -0.00074 2.05949 A37 2.03246 -0.00002 0.00010 -0.00032 -0.00210 2.03036 A38 2.13494 -0.00001 -0.00003 0.00186 -0.00005 2.13489 A39 2.11519 0.00008 -0.00003 0.00200 0.00009 2.11528 A40 1.91611 0.00002 -0.00007 0.00132 0.00125 1.91736 A41 1.92584 0.00060 0.00006 0.00322 0.00328 1.92912 A42 1.93221 -0.00058 -0.00008 -0.00254 -0.00262 1.92958 A43 1.91013 -0.00017 0.00004 -0.00099 -0.00096 1.90918 A44 1.91350 0.00013 0.00009 -0.00165 -0.00157 1.91193 A45 1.86537 -0.00000 -0.00003 0.00059 0.00057 1.86594 A46 1.95822 -0.00020 0.00033 -0.00854 -0.00820 1.95002 A47 1.94223 0.00042 -0.00036 0.00756 0.00719 1.94942 A48 1.93056 0.00005 -0.00047 0.00672 0.00624 1.93680 A49 1.88594 -0.00012 0.00015 -0.00179 -0.00163 1.88431 A50 1.88747 0.00001 0.00009 -0.00080 -0.00070 1.88677 A51 1.85545 -0.00017 0.00028 -0.00323 -0.00299 1.85246 A52 1.97889 0.00006 -0.00007 0.00122 0.00116 1.98004 A53 1.93261 -0.00001 0.00002 -0.00006 -0.00004 1.93256 A54 1.92976 -0.00002 0.00002 -0.00071 -0.00068 1.92907 A55 1.88252 -0.00003 0.00003 -0.00051 -0.00049 1.88203 A56 1.87995 -0.00002 0.00003 -0.00063 -0.00060 1.87934 A57 1.85492 0.00001 -0.00003 0.00065 0.00062 1.85555 D1 -0.00830 0.00001 -0.00010 0.00413 0.00403 -0.00427 D2 3.12805 0.00002 -0.00019 0.00515 0.00496 3.13301 D3 2.10144 0.00002 -0.00010 0.00416 0.00406 2.10550 D4 -1.04539 0.00003 -0.00019 0.00518 0.00499 -1.04040 D5 -2.11846 0.00002 -0.00012 0.00476 0.00463 -2.11382 D6 1.01789 0.00003 -0.00021 0.00577 0.00556 1.02346 D7 -3.12330 -0.00001 0.00010 -0.00221 -0.00211 -3.12541 D8 -0.01311 0.00001 0.00004 0.00020 0.00024 -0.01287 D9 0.02409 -0.00002 0.00019 -0.00332 -0.00313 0.02096 D10 3.13428 0.00000 0.00013 -0.00091 -0.00078 3.13351 D11 3.11772 0.00005 -0.00024 0.01093 0.01070 3.12842 D12 -1.04676 0.00005 -0.00023 0.01109 0.01085 -1.03591 D13 1.00444 0.00005 -0.00024 0.01142 0.01117 1.01561 D14 -0.02935 0.00006 -0.00032 0.01198 0.01166 -0.01769 D15 2.08936 0.00006 -0.00032 0.01214 0.01181 2.10117 D16 -2.14263 0.00005 -0.00033 0.01246 0.01213 -2.13049 D17 1.75586 0.00035 -0.00173 0.06359 0.06186 1.81771 D18 -2.43850 0.00023 -0.00179 0.06244 0.06065 -2.37785 D19 -0.39572 0.00033 -0.00187 0.06435 0.06247 -0.33325 D20 -1.35504 0.00033 -0.00167 0.06120 0.05953 -1.29551 D21 0.73379 0.00021 -0.00173 0.06004 0.05832 0.79211 D22 2.77657 0.00030 -0.00181 0.06195 0.06014 2.83671 D23 3.12089 -0.00002 0.00006 -0.00416 -0.00410 3.11679 D24 -1.04663 -0.00006 -0.00012 -0.00567 -0.00579 -1.05242 D25 0.96129 -0.00002 -0.00116 0.00459 0.00343 0.96473 D26 1.01934 -0.00000 0.00006 -0.00293 -0.00287 1.01647 D27 3.13500 -0.00004 -0.00011 -0.00444 -0.00456 3.13045 D28 -1.14026 0.00000 -0.00116 0.00582 0.00467 -1.13559 D29 -0.99497 0.00001 0.00012 -0.00413 -0.00400 -0.99898 D30 1.12069 -0.00003 -0.00005 -0.00564 -0.00570 1.11500 D31 3.12862 0.00001 -0.00110 0.00463 0.00353 3.13215 D32 -1.74616 0.00010 0.00223 -0.00024 0.00198 -1.74418 D33 1.38547 0.00005 0.00177 -0.00002 0.00175 1.38722 D34 2.43074 0.00015 0.00290 -0.00556 -0.00266 2.42808 D35 -0.72081 0.00010 0.00245 -0.00535 -0.00289 -0.72370 D36 0.38823 0.00015 0.00300 -0.00558 -0.00258 0.38566 D37 -2.76331 0.00010 0.00255 -0.00537 -0.00282 -2.76613 D38 -0.01406 0.00003 0.00124 -0.01382 -0.01257 -0.02663 D39 3.12354 -0.00001 0.00018 -0.00468 -0.00450 3.11904 D40 3.13793 0.00009 0.00172 -0.01418 -0.01246 3.12548 D41 -0.00766 0.00004 0.00066 -0.00504 -0.00439 -0.01205 D42 -3.05954 -0.00009 0.00049 -0.01597 -0.01548 -3.07502 D43 -0.94400 -0.00008 0.00065 -0.01888 -0.01825 -0.96225 D44 1.11439 0.00001 0.00048 -0.01383 -0.01333 1.10106 D45 0.07253 -0.00014 0.00006 -0.01570 -0.01564 0.05689 D46 2.18807 -0.00014 0.00023 -0.01862 -0.01841 2.16966 D47 -2.03673 -0.00005 0.00006 -0.01356 -0.01349 -2.05022 D48 3.12887 -0.00005 -0.00026 -0.00248 -0.00274 3.12612 D49 -0.00925 -0.00011 0.00028 -0.00940 -0.00911 -0.01835 D50 -0.00880 -0.00001 0.00078 -0.01144 -0.01067 -0.01947 D51 3.13627 -0.00006 0.00132 -0.01836 -0.01703 3.11924 D52 -3.13957 -0.00015 0.00005 -0.00489 -0.00485 3.13876 D53 0.00094 -0.00013 0.00001 -0.00364 -0.00365 -0.00271 D54 -0.00135 -0.00010 -0.00046 0.00178 0.00133 -0.00002 D55 3.13916 -0.00007 -0.00051 0.00303 0.00253 -3.14149 D56 -3.12130 -0.00068 -0.00234 -0.05107 -0.05339 3.10850 D57 -0.01634 0.00080 0.00257 0.05825 0.06078 0.04444 D58 0.02135 -0.00070 -0.00230 -0.05229 -0.05456 -0.03322 D59 3.12631 0.00078 0.00261 0.05703 0.05961 -3.09727 D60 3.09275 0.00066 0.00236 0.06225 0.06458 -3.12585 D61 -1.08370 0.00084 0.00240 0.06392 0.06630 -1.01740 D62 0.97773 0.00086 0.00235 0.06509 0.06742 1.04515 D63 -0.01265 -0.00080 -0.00249 -0.04574 -0.04821 -0.06086 D64 2.09409 -0.00062 -0.00245 -0.04407 -0.04649 2.04759 D65 -2.12767 -0.00061 -0.00250 -0.04290 -0.04537 -2.17305 Item Value Threshold Converged? Maximum Force 0.001435 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.215178 0.001800 NO RMS Displacement 0.067684 0.001200 NO Predicted change in Energy=-3.451911D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112015 -0.008121 -0.022417 2 6 0 -0.067334 0.027061 1.486956 3 6 0 1.098409 -0.088250 2.142425 4 6 0 1.334778 -0.094757 3.629983 5 6 0 1.625005 -1.525130 4.167239 6 6 0 1.898864 -1.552958 5.649881 7 6 0 3.134704 -1.613708 6.193557 8 6 0 4.370483 -1.692242 5.454212 9 6 0 5.599515 -1.735078 6.017479 10 6 0 6.823892 -1.819095 5.188614 11 6 0 8.147442 -1.815797 5.938014 12 1 0 8.975567 -1.864953 5.228289 13 1 0 8.242844 -0.907138 6.547122 14 1 0 8.202690 -2.668910 6.626447 15 8 0 6.787962 -1.807701 3.964136 16 1 0 5.715756 -1.708628 7.100129 17 1 0 4.335010 -1.722892 4.365217 18 1 0 3.221315 -1.607339 7.280695 19 6 0 0.689511 -1.494823 6.553240 20 1 0 0.974335 -1.451776 7.609580 21 1 0 0.061719 -0.619774 6.335635 22 1 0 0.047156 -2.375565 6.408124 23 1 0 0.758815 -2.164458 3.951662 24 1 0 2.470089 -1.942820 3.607122 25 1 0 2.202381 0.537311 3.861476 26 1 0 0.486190 0.337350 4.170753 27 1 0 1.999546 -0.219525 1.540878 28 6 0 -1.413228 0.203974 2.147392 29 1 0 -1.363957 0.214108 3.239047 30 1 0 -1.885390 1.141966 1.823063 31 1 0 -2.096814 -0.604121 1.851660 32 1 0 0.884578 -0.128926 -0.458556 33 1 0 -0.742604 -0.834282 -0.380733 34 1 0 -0.550689 0.915105 -0.427007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510445 0.000000 3 C 2.481550 1.342346 0.000000 4 C 3.929471 2.563849 1.506234 0.000000 5 C 4.782444 3.529479 2.538070 1.555263 0.000000 6 C 6.213303 4.867478 3.884372 2.554316 1.507980 7 C 7.194264 5.924295 4.783847 3.481215 2.528439 8 C 7.274787 6.195914 4.924144 3.885264 3.036754 9 C 8.490248 7.466188 6.163444 5.155460 4.389100 10 C 8.862352 8.037385 6.712395 5.960959 5.306415 11 C 10.344712 9.523161 8.190225 7.396038 6.764785 12 H 10.658418 9.967514 8.644584 8.004362 7.434518 13 H 10.666337 9.774306 8.432964 7.542614 7.059855 14 H 10.973674 10.103263 8.788462 7.922958 7.114905 15 O 8.169503 7.516506 6.216603 5.725648 5.174671 16 H 9.358702 8.244056 6.965942 5.817169 5.036840 17 H 6.478257 5.543226 4.253051 3.491816 2.724414 18 H 8.185599 6.859583 5.763348 4.378884 3.499796 19 C 6.789108 5.343798 4.647680 3.304842 2.563019 20 H 7.842938 6.384242 5.635989 4.220025 3.504064 21 H 6.389768 4.893336 4.352040 3.035931 2.822318 22 H 6.854341 5.477556 4.953093 3.818131 2.869567 23 H 4.604502 3.400008 2.774762 2.172296 1.097952 24 H 4.856324 3.848903 2.732448 2.169053 1.096523 25 H 4.553960 3.324200 2.136637 1.098104 2.163450 26 H 4.249691 2.757795 2.161032 1.095103 2.183058 27 H 2.635769 2.082236 1.091394 2.195869 2.956798 28 C 2.538939 1.509604 2.528585 3.136695 4.037380 29 H 3.500556 2.187702 2.712425 2.744340 3.580556 30 H 2.805950 2.159006 3.243221 3.894090 4.993139 31 H 2.794066 2.156430 3.249634 3.898424 4.479074 32 H 1.094536 2.171518 2.610073 4.113393 4.888312 33 H 1.099352 2.164756 3.211265 4.576927 5.173673 34 H 1.099306 2.164604 3.213756 4.586281 5.638748 6 7 8 9 10 6 C 0.000000 7 C 1.351509 0.000000 8 C 2.483262 1.442202 0.000000 9 C 3.723321 2.474071 1.352636 0.000000 10 C 4.953735 3.829125 2.471001 1.480937 0.000000 11 C 6.260737 5.023314 3.809823 2.550443 1.520985 12 H 7.096112 5.925414 4.613856 3.469497 2.152529 13 H 6.439581 5.168882 4.099514 2.820141 2.165787 14 H 6.475898 5.194739 4.124781 2.831855 2.165787 15 O 5.177829 4.284185 2.842158 2.373583 1.225058 16 H 4.086089 2.737282 2.125810 1.089193 2.212251 17 H 2.759357 2.189859 1.090004 2.080647 2.623313 18 H 2.100330 1.090601 2.159591 2.695898 4.171355 19 C 1.510619 2.474363 3.846607 4.944987 6.292692 20 H 2.169195 2.588154 4.029548 4.899728 6.341397 21 H 2.171679 3.232852 4.526869 5.657942 6.962830 22 H 2.163432 3.187385 4.479736 5.602813 6.908039 23 H 2.134852 3.312743 3.940151 5.280563 6.199555 24 H 2.156655 2.690665 2.661960 3.955539 4.633791 25 H 2.767623 3.306767 3.494049 4.620890 5.354653 26 H 2.785091 3.861734 4.566645 5.818200 6.771466 27 H 4.321121 4.987961 4.806706 5.941097 6.256110 28 C 5.130711 6.352882 6.926904 8.241120 9.010659 29 H 4.425002 5.684012 6.436220 7.746545 8.658845 30 H 6.018948 7.203910 7.768780 9.049548 9.795224 31 H 5.593945 6.873145 7.482535 8.824205 9.601584 32 H 6.353712 7.177622 7.039625 8.170030 8.367954 33 H 6.622851 7.672178 7.805533 9.053786 9.446658 34 H 7.001444 7.988047 8.099687 9.294078 9.664134 11 12 13 14 15 11 C 0.000000 12 H 1.091750 0.000000 13 H 1.098077 1.787068 0.000000 14 H 1.097631 1.788444 1.764014 0.000000 15 O 2.396758 2.527246 3.098307 3.135448 0.000000 16 H 2.697237 3.762258 2.708205 2.707647 3.315704 17 H 4.125162 4.722271 4.549432 4.578980 2.486972 18 H 5.110085 6.114748 5.122906 5.135082 4.874492 19 C 7.490144 8.399476 7.576163 7.604715 6.632680 20 H 7.374287 8.358288 7.365913 7.395748 6.871259 21 H 8.183367 9.068261 8.188902 8.399936 7.230320 22 H 8.133202 9.020491 8.327358 8.163727 7.192636 23 H 7.658914 8.320726 8.020471 7.925920 6.039706 24 H 6.138528 6.704885 6.560559 6.519681 4.334713 25 H 6.722565 7.315401 6.766559 7.343611 5.151425 26 H 8.151934 8.833914 8.207409 8.637847 6.660050 27 H 7.725251 8.060353 8.032064 8.386983 5.596732 28 C 10.481159 11.031746 10.669204 10.990053 8.637529 29 H 10.093149 10.732443 10.222092 10.550213 8.430139 30 H 11.240058 11.772744 11.362072 11.805280 9.408069 31 H 11.095550 11.644266 11.359917 11.538705 9.211428 32 H 9.823993 10.040821 10.189662 10.497788 7.564948 33 H 10.950930 11.267930 11.346310 11.510200 8.748420 34 H 11.118849 11.421936 11.370367 11.799068 8.975055 16 17 18 19 20 16 H 0.000000 17 H 3.063724 0.000000 18 H 2.503018 3.123088 0.000000 19 C 5.060429 4.257830 2.636642 0.000000 20 H 4.775625 4.679052 2.276244 1.094912 0.000000 21 H 5.808459 4.833263 3.442596 1.098720 1.774268 22 H 5.749496 4.794282 3.380361 1.099721 1.776666 23 H 5.889982 3.627007 4.178127 2.687270 3.732925 24 H 4.773919 2.025094 3.764575 3.471422 4.300939 25 H 5.279860 3.148076 4.162788 3.696475 4.417334 26 H 6.333690 4.369877 4.575419 3.012381 3.907018 27 H 6.850760 3.961236 6.030277 5.335386 6.276833 28 C 8.888760 6.455525 7.149170 5.169034 6.186877 29 H 8.290187 6.123598 6.377876 4.256883 5.229181 30 H 9.682497 7.305022 7.963848 5.996445 6.956242 31 H 9.476425 6.995569 7.665727 5.537311 6.580586 32 H 9.108758 6.141254 8.218397 7.146258 8.176357 33 H 9.921602 7.006842 8.660702 7.111065 8.195992 34 H 10.139531 7.334473 8.944239 7.487970 8.515547 21 22 23 24 25 21 H 0.000000 22 H 1.757347 0.000000 23 H 2.924948 2.566171 0.000000 24 H 3.872401 3.728738 1.759628 0.000000 25 H 3.470265 4.428911 3.064567 2.507472 0.000000 26 H 2.404782 3.543796 2.526137 3.074526 1.755262 27 H 5.187010 5.670134 3.336773 2.731395 2.449310 28 C 4.516128 5.190432 3.685462 4.671155 4.015199 29 H 3.509525 4.329053 3.266735 4.414491 3.634645 30 H 5.220946 6.093484 4.738691 5.627520 4.607669 31 H 4.976499 5.338164 3.872890 5.072511 4.881117 32 H 6.861419 7.273236 4.858933 4.725865 4.565431 33 H 6.767758 7.006273 4.774230 5.239584 5.343271 34 H 6.961625 7.609530 5.511011 5.793706 5.110109 26 27 28 29 30 26 H 0.000000 27 H 3.084898 0.000000 28 C 2.778411 3.492025 0.000000 29 H 2.075165 3.792753 1.092813 0.000000 30 H 3.432703 4.126260 1.099071 1.771391 0.000000 31 H 3.596731 4.126096 1.098984 1.769583 1.759073 32 H 4.669757 2.291092 3.490229 4.341181 3.807056 33 H 4.857847 3.404395 2.814095 3.819426 3.173048 34 H 4.748506 3.415210 2.806637 3.820046 2.625968 31 32 33 34 31 H 0.000000 32 H 3.801527 0.000000 33 H 2.621152 1.775192 0.000000 34 H 3.144976 1.775102 1.760491 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 4.653783 -2.255063 -0.294077 2 6 0 3.917907 -0.994506 0.094416 3 6 0 2.587173 -1.002639 0.270413 4 6 0 1.688131 0.149265 0.635900 5 6 0 0.880333 0.668416 -0.587532 6 6 0 -0.053153 1.800414 -0.239412 7 6 0 -1.380028 1.653900 -0.028430 8 6 0 -2.111290 0.415124 -0.131559 9 6 0 -3.437622 0.286158 0.100466 10 6 0 -4.118466 -1.022507 -0.030003 11 6 0 -5.602877 -1.046642 0.300659 12 1 0 -5.992064 -2.060124 0.185314 13 1 0 -5.773636 -0.705594 1.330368 14 1 0 -6.155522 -0.363928 -0.357581 15 8 0 -3.513163 -2.051046 -0.306558 16 1 0 -4.037393 1.147977 0.390098 17 1 0 -1.578723 -0.491973 -0.417316 18 1 0 -1.960808 2.537288 0.239396 19 6 0 0.574434 3.168848 -0.114952 20 1 0 -0.154042 3.921357 0.204242 21 1 0 1.402837 3.171621 0.606800 22 1 0 1.003485 3.493769 -1.073976 23 1 0 1.586224 1.010575 -1.355740 24 1 0 0.327374 -0.172794 -1.022234 25 1 0 0.972030 -0.178973 1.400945 26 1 0 2.256237 0.973643 1.079642 27 1 0 2.067158 -1.948557 0.109285 28 6 0 4.801642 0.217931 0.261488 29 1 0 4.251584 1.123340 0.529651 30 1 0 5.559992 0.042584 1.037450 31 1 0 5.352055 0.424514 -0.667024 32 1 0 3.976889 -3.109168 -0.395701 33 1 0 5.184095 -2.125835 -1.248354 34 1 0 5.417730 -2.513551 0.452945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0367928 0.2328348 0.1944238 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 812.8119280219 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 250 RedAO= T EigKep= 1.65D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513763/Gau-15615.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.001553 -0.000095 -0.000773 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.619934524 A.U. after 13 cycles NFock= 13 Conv=0.14D-08 -V/T= 2.0099 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 0.000064125 0.000004146 -0.000096559 2 6 0.000138832 0.000423456 0.000061806 3 6 -0.000221301 0.000000141 0.000008504 4 6 -0.000460461 -0.000104689 -0.000604216 5 6 0.001325021 -0.000605621 -0.000864072 6 6 -0.005637602 -0.000009722 0.003868055 7 6 0.003017959 -0.000097555 -0.001019490 8 6 0.002858341 -0.000192832 0.000289855 9 6 -0.000150321 -0.002856845 -0.000680690 10 6 0.000245975 0.010057239 0.000674454 11 6 0.000281992 -0.003257364 0.000112212 12 1 -0.000118462 -0.000085732 -0.000034971 13 1 -0.000673012 -0.000142149 -0.000386961 14 1 0.000493524 0.000087224 0.000325191 15 8 -0.000160958 -0.003647233 -0.000684627 16 1 -0.000054882 -0.000128948 -0.000014132 17 1 0.000947153 0.000213581 0.001759885 18 1 0.000178369 -0.000087212 -0.000446094 19 6 -0.000011798 0.000389856 -0.000744986 20 1 -0.000363028 -0.000069262 -0.000484562 21 1 0.000394640 0.000003121 -0.000154375 22 1 0.000542546 0.000046145 -0.000326694 23 1 -0.000235610 0.000486550 -0.000814767 24 1 -0.002184180 0.000278384 0.000079485 25 1 0.000006326 -0.000023524 0.000148030 26 1 -0.000050823 -0.000312302 -0.000023916 27 1 -0.000037923 -0.000338945 0.000055766 28 6 -0.000087728 -0.000098681 0.000091786 29 1 0.000025941 0.000061660 -0.000132549 30 1 0.000001258 -0.000078677 -0.000030449 31 1 -0.000000598 0.000061264 -0.000001441 32 1 -0.000045709 -0.000007228 0.000067622 33 1 -0.000014411 0.000094688 0.000006517 34 1 -0.000013194 -0.000062934 -0.000003616 ------------------------------------------------------------------- Cartesian Forces: Max 0.010057239 RMS 0.001457971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006242129 RMS 0.000993085 Search for a local minimum. Step number 4 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 2.58D-04 DEPred=-3.45D-04 R=-7.48D-01 Trust test=-7.48D-01 RLast= 2.46D-01 DXMaxT set to 2.52D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00230 0.00415 0.00505 0.00600 0.00634 Eigenvalues --- 0.00635 0.00677 0.01026 0.01197 0.01257 Eigenvalues --- 0.01474 0.01562 0.01898 0.02085 0.02101 Eigenvalues --- 0.02678 0.02716 0.02848 0.03352 0.04030 Eigenvalues --- 0.04073 0.05427 0.05442 0.06824 0.06983 Eigenvalues --- 0.07010 0.07149 0.07180 0.07244 0.07251 Eigenvalues --- 0.07257 0.09220 0.09462 0.12779 0.12822 Eigenvalues --- 0.14779 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16036 0.16080 Eigenvalues --- 0.16439 0.18850 0.21924 0.21956 0.22000 Eigenvalues --- 0.22019 0.22709 0.24527 0.24934 0.25000 Eigenvalues --- 0.25000 0.25147 0.27131 0.28422 0.30368 Eigenvalues --- 0.31347 0.31356 0.31496 0.31559 0.33269 Eigenvalues --- 0.33805 0.33815 0.33826 0.33852 0.33857 Eigenvalues --- 0.33881 0.33945 0.33993 0.34001 0.34042 Eigenvalues --- 0.34254 0.34346 0.34536 0.34581 0.34684 Eigenvalues --- 0.34698 0.34732 0.34781 0.34929 0.35193 Eigenvalues --- 0.36442 0.39752 0.54620 0.56642 0.59959 Eigenvalues --- 0.92537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-8.78023974D-04. DidBck=T Rises=T En-DIIS coefs: 0.42935 0.57065 Iteration 1 RMS(Cart)= 0.02996431 RMS(Int)= 0.00021549 Iteration 2 RMS(Cart)= 0.00044455 RMS(Int)= 0.00003654 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85433 0.00003 -0.00021 0.00017 -0.00004 2.85429 R2 2.06837 -0.00007 -0.00011 -0.00004 -0.00015 2.06823 R3 2.07747 -0.00007 -0.00004 -0.00009 -0.00013 2.07735 R4 2.07739 -0.00005 -0.00000 -0.00008 -0.00008 2.07730 R5 2.53667 -0.00001 0.00006 -0.00008 -0.00001 2.53665 R6 2.85274 0.00002 0.00010 -0.00003 0.00006 2.85280 R7 2.84637 0.00000 0.00056 -0.00026 0.00030 2.84667 R8 2.06244 -0.00002 -0.00026 0.00012 -0.00014 2.06230 R9 2.93902 -0.00006 0.00061 -0.00055 0.00006 2.93908 R10 2.07512 0.00002 -0.00025 0.00012 -0.00013 2.07499 R11 2.06944 -0.00010 0.00027 -0.00034 -0.00006 2.06938 R12 2.84967 0.00234 0.00684 -0.00127 0.00557 2.85524 R13 2.07483 0.00006 0.00031 -0.00014 0.00017 2.07500 R14 2.07213 -0.00183 -0.00293 -0.00052 -0.00345 2.06868 R15 2.55398 0.00624 0.00315 0.00360 0.00674 2.56072 R16 2.85466 -0.00146 -0.00591 0.00187 -0.00404 2.85062 R17 2.72537 0.00244 0.00130 0.00232 0.00362 2.72899 R18 2.06094 -0.00043 0.00093 -0.00134 -0.00041 2.06053 R19 2.55611 -0.00041 -0.00025 -0.00021 -0.00046 2.55565 R20 2.05981 -0.00180 -0.00187 -0.00127 -0.00314 2.05667 R21 2.79856 -0.00012 -0.00022 -0.00005 -0.00027 2.79829 R22 2.05828 -0.00002 -0.00001 -0.00005 -0.00006 2.05822 R23 2.87425 -0.00001 -0.00040 0.00024 -0.00016 2.87409 R24 2.31502 0.00066 0.00046 0.00006 0.00052 2.31554 R25 2.06311 -0.00006 -0.00019 0.00002 -0.00017 2.06293 R26 2.07507 -0.00039 -0.00020 -0.00019 -0.00038 2.07468 R27 2.07422 0.00016 -0.00005 -0.00002 -0.00006 2.07416 R28 2.06908 -0.00056 -0.00031 -0.00075 -0.00107 2.06802 R29 2.07628 -0.00019 -0.00058 0.00009 -0.00049 2.07579 R30 2.07817 -0.00031 -0.00031 -0.00027 -0.00059 2.07759 R31 2.06512 -0.00013 -0.00014 -0.00009 -0.00023 2.06488 R32 2.07694 -0.00006 0.00009 -0.00015 -0.00007 2.07688 R33 2.07678 -0.00004 -0.00013 -0.00000 -0.00013 2.07665 A1 1.95392 -0.00006 -0.00025 0.00002 -0.00023 1.95369 A2 1.93925 0.00002 -0.00003 0.00009 0.00006 1.93931 A3 1.93909 0.00003 0.00028 -0.00010 0.00018 1.93927 A4 1.88542 0.00003 0.00014 0.00004 0.00018 1.88560 A5 1.88533 0.00003 0.00025 -0.00005 0.00021 1.88554 A6 1.85696 -0.00006 -0.00039 -0.00000 -0.00039 1.85657 A7 2.10789 -0.00010 0.00047 -0.00044 0.00003 2.10792 A8 1.99713 -0.00007 0.00073 -0.00055 0.00018 1.99731 A9 2.17815 0.00017 -0.00120 0.00098 -0.00021 2.17794 A10 2.23814 0.00028 -0.00174 0.00157 -0.00017 2.23796 A11 2.04681 -0.00009 0.00021 -0.00028 -0.00006 2.04675 A12 1.99791 -0.00019 0.00149 -0.00125 0.00024 1.99815 A13 1.95457 0.00043 0.00195 -0.00021 0.00174 1.95631 A14 1.90678 0.00002 -0.00023 0.00029 0.00006 1.90684 A15 1.94376 -0.00012 -0.00095 0.00070 -0.00025 1.94351 A16 1.88506 -0.00036 -0.00031 -0.00151 -0.00182 1.88324 A17 1.91444 -0.00011 -0.00029 0.00022 -0.00007 1.91436 A18 1.85565 0.00013 -0.00027 0.00049 0.00022 1.85586 A19 1.97197 -0.00004 0.00095 0.00020 0.00114 1.97311 A20 1.89704 -0.00071 -0.00393 -0.00237 -0.00630 1.89075 A21 1.89409 -0.00016 -0.00022 0.00045 0.00022 1.89432 A22 1.90241 0.00051 0.00245 -0.00020 0.00225 1.90466 A23 1.93396 0.00064 0.00297 0.00296 0.00593 1.93989 A24 1.86075 -0.00028 -0.00260 -0.00123 -0.00384 1.85692 A25 2.16809 0.00194 -0.00006 0.00208 0.00201 2.17010 A26 2.02847 -0.00313 -0.00665 -0.00116 -0.00781 2.02066 A27 2.08658 0.00119 0.00671 -0.00097 0.00574 2.09233 A28 2.18923 0.00553 0.01569 0.00092 0.01661 2.20583 A29 2.06389 -0.00254 -0.00682 -0.00047 -0.00729 2.05660 A30 2.03006 -0.00299 -0.00887 -0.00044 -0.00932 2.02075 A31 2.17343 0.00046 -0.00218 0.00277 0.00059 2.17402 A32 2.07810 0.00068 0.00535 -0.00166 0.00369 2.08179 A33 2.03165 -0.00114 -0.00317 -0.00111 -0.00428 2.02737 A34 2.11758 -0.00012 -0.00086 0.00031 -0.00055 2.11703 A35 2.10612 0.00001 0.00044 -0.00036 0.00008 2.10620 A36 2.05949 0.00011 0.00042 0.00005 0.00047 2.05996 A37 2.03036 0.00033 0.00120 0.00025 0.00171 2.03206 A38 2.13489 -0.00012 0.00003 0.00007 0.00036 2.13525 A39 2.11528 -0.00002 -0.00005 0.00038 0.00059 2.11587 A40 1.91736 -0.00010 -0.00071 0.00012 -0.00059 1.91677 A41 1.92912 -0.00119 -0.00187 -0.00012 -0.00199 1.92713 A42 1.92958 0.00107 0.00150 0.00006 0.00156 1.93114 A43 1.90918 0.00044 0.00055 0.00013 0.00068 1.90985 A44 1.91193 -0.00022 0.00089 -0.00027 0.00062 1.91255 A45 1.86594 0.00001 -0.00032 0.00008 -0.00024 1.86569 A46 1.95002 0.00058 0.00468 -0.00112 0.00355 1.95357 A47 1.94942 -0.00046 -0.00410 0.00171 -0.00239 1.94703 A48 1.93680 -0.00081 -0.00356 -0.00051 -0.00407 1.93273 A49 1.88431 0.00006 0.00093 -0.00017 0.00075 1.88506 A50 1.88677 0.00015 0.00040 0.00012 0.00052 1.88729 A51 1.85246 0.00050 0.00170 -0.00000 0.00172 1.85418 A52 1.98004 -0.00003 -0.00066 0.00036 -0.00029 1.97975 A53 1.93256 -0.00002 0.00002 -0.00011 -0.00009 1.93247 A54 1.92907 0.00005 0.00039 -0.00009 0.00030 1.92937 A55 1.88203 0.00001 0.00028 -0.00017 0.00011 1.88214 A56 1.87934 0.00003 0.00034 -0.00002 0.00033 1.87967 A57 1.85555 -0.00004 -0.00036 0.00000 -0.00035 1.85519 D1 -0.00427 0.00001 -0.00230 0.00272 0.00042 -0.00385 D2 3.13301 0.00002 -0.00283 0.00305 0.00021 3.13323 D3 2.10550 0.00003 -0.00232 0.00285 0.00053 2.10604 D4 -1.04040 0.00003 -0.00285 0.00317 0.00033 -1.04008 D5 -2.11382 -0.00001 -0.00264 0.00284 0.00019 -2.11363 D6 1.02346 -0.00000 -0.00317 0.00316 -0.00001 1.02344 D7 -3.12541 -0.00000 0.00120 -0.00087 0.00034 -3.12508 D8 -0.01287 0.00002 -0.00014 0.00064 0.00050 -0.01237 D9 0.02096 -0.00001 0.00179 -0.00122 0.00057 0.02153 D10 3.13351 0.00001 0.00044 0.00029 0.00073 3.13424 D11 3.12842 0.00005 -0.00610 0.00719 0.00109 3.12951 D12 -1.03591 0.00003 -0.00619 0.00715 0.00096 -1.03495 D13 1.01561 -0.00001 -0.00637 0.00703 0.00065 1.01626 D14 -0.01769 0.00006 -0.00665 0.00753 0.00087 -0.01681 D15 2.10117 0.00004 -0.00674 0.00748 0.00074 2.10191 D16 -2.13049 -0.00000 -0.00692 0.00736 0.00044 -2.13006 D17 1.81771 0.00032 -0.03530 0.04241 0.00711 1.82482 D18 -2.37785 0.00015 -0.03461 0.04058 0.00597 -2.37188 D19 -0.33325 0.00025 -0.03565 0.04177 0.00612 -0.32713 D20 -1.29551 0.00030 -0.03397 0.04093 0.00696 -1.28856 D21 0.79211 0.00013 -0.03328 0.03909 0.00581 0.79792 D22 2.83671 0.00023 -0.03432 0.04029 0.00596 2.84267 D23 3.11679 0.00018 0.00234 -0.00193 0.00041 3.11720 D24 -1.05242 0.00030 0.00331 -0.00371 -0.00040 -1.05283 D25 0.96473 -0.00050 -0.00196 -0.00619 -0.00815 0.95658 D26 1.01647 0.00013 0.00164 -0.00116 0.00047 1.01695 D27 3.13045 0.00024 0.00260 -0.00294 -0.00034 3.13011 D28 -1.13559 -0.00055 -0.00266 -0.00542 -0.00808 -1.14367 D29 -0.99898 0.00024 0.00228 -0.00102 0.00126 -0.99772 D30 1.11500 0.00035 0.00325 -0.00280 0.00045 1.11544 D31 3.13215 -0.00044 -0.00202 -0.00528 -0.00730 3.12485 D32 -1.74418 -0.00003 -0.00113 0.02021 0.01906 -1.72512 D33 1.38722 -0.00014 -0.00100 0.01475 0.01375 1.40097 D34 2.42808 0.00055 0.00152 0.02322 0.02473 2.45281 D35 -0.72370 0.00044 0.00165 0.01776 0.01942 -0.70429 D36 0.38566 0.00021 0.00147 0.02312 0.02459 0.41024 D37 -2.76613 0.00010 0.00161 0.01766 0.01927 -2.74685 D38 -0.02663 0.00038 0.00717 0.00245 0.00961 -0.01702 D39 3.11904 0.00014 0.00257 -0.00138 0.00117 3.12021 D40 3.12548 0.00053 0.00711 0.00808 0.01520 3.14068 D41 -0.01205 0.00028 0.00250 0.00425 0.00677 -0.00528 D42 -3.07502 -0.00004 0.00883 -0.00818 0.00065 -3.07437 D43 -0.96225 0.00013 0.01041 -0.00798 0.00243 -0.95981 D44 1.10106 -0.00007 0.00761 -0.00721 0.00039 1.10144 D45 0.05689 -0.00014 0.00892 -0.01335 -0.00443 0.05246 D46 2.16966 0.00002 0.01050 -0.01316 -0.00264 2.16702 D47 -2.05022 -0.00017 0.00770 -0.01238 -0.00469 -2.05491 D48 3.12612 -0.00022 0.00157 -0.00580 -0.00423 3.12189 D49 -0.01835 0.00002 0.00520 -0.00413 0.00106 -0.01729 D50 -0.01947 0.00003 0.00609 -0.00204 0.00405 -0.01542 D51 3.11924 0.00026 0.00972 -0.00037 0.00935 3.12859 D52 3.13876 0.00022 0.00277 -0.00025 0.00252 3.14128 D53 -0.00271 0.00016 0.00208 -0.00071 0.00137 -0.00134 D54 -0.00002 -0.00001 -0.00076 -0.00188 -0.00264 -0.00266 D55 -3.14149 -0.00008 -0.00144 -0.00234 -0.00379 3.13791 D56 3.10850 0.00128 0.03047 0.00432 0.03479 -3.13990 D57 0.04444 -0.00158 -0.03469 -0.00580 -0.04048 0.00397 D58 -0.03322 0.00135 0.03114 0.00477 0.03590 0.00269 D59 -3.09727 -0.00151 -0.03402 -0.00535 -0.03936 -3.13663 D60 -3.12585 -0.00123 -0.03685 -0.00079 -0.03765 3.11969 D61 -1.01740 -0.00152 -0.03783 -0.00063 -0.03847 -1.05587 D62 1.04515 -0.00158 -0.03847 -0.00057 -0.03905 1.00610 D63 -0.06086 0.00159 0.02751 0.00919 0.03670 -0.02416 D64 2.04759 0.00130 0.02653 0.00935 0.03588 2.08347 D65 -2.17305 0.00124 0.02589 0.00941 0.03531 -2.13774 Item Value Threshold Converged? Maximum Force 0.006242 0.000450 NO RMS Force 0.000993 0.000300 NO Maximum Displacement 0.093331 0.001800 NO RMS Displacement 0.029868 0.001200 NO Predicted change in Energy=-4.468465D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140780 -0.011353 -0.024760 2 6 0 -0.081237 0.029861 1.483927 3 6 0 1.087945 -0.106507 2.129133 4 6 0 1.337739 -0.111396 3.614664 5 6 0 1.613848 -1.542843 4.156579 6 6 0 1.900647 -1.568798 5.639810 7 6 0 3.143446 -1.622765 6.177186 8 6 0 4.389411 -1.684091 5.449666 9 6 0 5.612985 -1.714994 6.024887 10 6 0 6.845970 -1.778303 5.207277 11 6 0 8.162177 -1.810566 5.968659 12 1 0 8.994767 -1.879088 5.265940 13 1 0 8.273529 -0.905172 6.579555 14 1 0 8.190350 -2.665179 6.656817 15 8 0 6.819815 -1.801449 3.982443 16 1 0 5.718192 -1.692874 7.108732 17 1 0 4.369982 -1.705837 4.361713 18 1 0 3.228824 -1.616270 7.264202 19 6 0 0.693494 -1.509453 6.542462 20 1 0 0.975000 -1.463847 7.599000 21 1 0 0.065940 -0.635719 6.320250 22 1 0 0.054441 -2.392055 6.396414 23 1 0 0.734050 -2.166272 3.949246 24 1 0 2.441470 -1.977094 3.586640 25 1 0 2.216479 0.508657 3.836108 26 1 0 0.500325 0.334809 4.161305 27 1 0 1.980490 -0.258674 1.519882 28 6 0 -1.416811 0.237895 2.156212 29 1 0 -1.356451 0.253047 3.247128 30 1 0 -1.872741 1.183567 1.831077 31 1 0 -2.119873 -0.557269 1.871557 32 1 0 0.848955 -0.155175 -0.469262 33 1 0 -0.791993 -0.825533 -0.373265 34 1 0 -0.563859 0.918844 -0.429871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510424 0.000000 3 C 2.481547 1.342339 0.000000 4 C 3.929559 2.563881 1.506394 0.000000 5 C 4.786207 3.534088 2.539719 1.555297 0.000000 6 C 6.219358 4.873904 3.888911 2.557753 1.510928 7 C 7.200480 5.929285 4.786528 3.480133 2.535529 8 C 7.300002 6.217026 4.941092 3.892725 3.065253 9 C 8.520941 7.489258 6.183859 5.163180 4.417387 10 C 8.905672 8.069633 6.739786 5.971231 5.341769 11 C 10.396987 9.563151 8.227426 7.416295 6.799700 12 H 10.720921 10.016064 8.689041 8.030039 7.471392 13 H 10.733894 9.830657 8.489802 7.584579 7.115390 14 H 11.004271 10.121322 8.802890 7.920529 7.124689 15 O 8.228730 7.564442 6.257948 5.748452 5.215293 16 H 9.383058 8.260727 6.982274 5.822195 5.057999 17 H 6.516087 5.577422 4.279489 3.506397 2.768559 18 H 8.188953 6.861328 5.764692 4.377210 3.502978 19 C 6.787394 5.344012 4.647722 3.307811 2.557461 20 H 7.840690 6.382861 5.636893 4.223225 3.502089 21 H 6.379006 4.884124 4.346265 3.035223 2.810759 22 H 6.851082 5.478742 4.949904 3.819213 2.858282 23 H 4.604534 3.400807 2.771405 2.167695 1.098042 24 H 4.855344 3.848808 2.730468 2.167912 1.094698 25 H 4.553392 3.322875 2.136768 1.098038 2.162063 26 H 4.248998 2.756730 2.160967 1.095069 2.183010 27 H 2.635692 2.082129 1.091320 2.196118 2.955620 28 C 2.539098 1.509637 2.528468 3.136341 4.044428 29 H 3.500431 2.187433 2.711875 2.743458 3.588175 30 H 2.805647 2.158944 3.243269 3.894265 4.999758 31 H 2.794790 2.156622 3.249558 3.897731 4.487021 32 H 1.094459 2.171277 2.609817 4.113305 4.889692 33 H 1.099284 2.164726 3.211412 4.577044 5.179005 34 H 1.099262 2.164680 3.213768 4.586473 5.642502 6 7 8 9 10 6 C 0.000000 7 C 1.355077 0.000000 8 C 2.498678 1.444117 0.000000 9 C 3.735118 2.475949 1.352393 0.000000 10 C 4.968621 3.830613 2.470285 1.480792 0.000000 11 C 6.274819 5.026571 3.810395 2.551603 1.520903 12 H 7.110738 5.927396 4.613142 3.469780 2.151959 13 H 6.475889 5.195632 4.119433 2.835835 2.164124 14 H 6.465038 5.175704 4.106931 2.818687 2.166812 15 O 5.196075 4.285383 2.841369 2.373918 1.225331 16 H 4.092282 2.738980 2.125614 1.089164 2.212399 17 H 2.783869 2.192540 1.088345 2.076365 2.617393 18 H 2.098798 1.090383 2.155018 2.688842 4.164245 19 C 1.508483 2.479623 3.858044 4.950911 6.301425 20 H 2.169392 2.597878 4.040588 4.904265 6.347244 21 H 2.167898 3.235084 4.533145 5.658779 6.965128 22 H 2.158398 3.190897 4.493274 5.611939 6.922110 23 H 2.139143 3.326305 3.980631 5.321273 6.252098 24 H 2.162106 2.707258 2.711308 4.009021 4.697403 25 H 2.769279 3.298919 3.483295 4.612117 5.342516 26 H 2.787579 3.857714 4.567365 5.814974 6.769528 27 H 4.323958 4.990359 4.824720 5.967492 6.291188 28 C 5.138592 6.358163 6.946445 8.258236 9.035906 29 H 4.433141 5.687968 6.451249 7.756428 8.674576 30 H 6.026643 7.205990 7.780245 9.056809 9.807513 31 H 5.602456 6.883040 7.512881 8.853675 9.643873 32 H 6.358078 7.182881 7.064427 8.203840 8.415570 33 H 6.630221 7.683206 7.841594 9.096770 9.507296 34 H 7.007366 7.991062 8.116595 9.314204 9.693172 11 12 13 14 15 11 C 0.000000 12 H 1.091657 0.000000 13 H 1.097875 1.787255 0.000000 14 H 1.097597 1.788733 1.763665 0.000000 15 O 2.397306 2.526620 3.108309 3.126767 0.000000 16 H 2.699385 3.763841 2.725848 2.694655 3.316480 17 H 4.119951 4.715536 4.560435 4.558844 2.480860 18 H 5.104327 6.108045 5.140374 5.107432 4.868207 19 C 7.496742 8.406977 7.604174 7.586279 6.646109 20 H 7.377923 8.362551 7.390528 7.375106 6.881520 21 H 8.188585 9.076424 8.216103 8.380812 7.241483 22 H 8.139809 9.026103 8.354506 8.144656 7.207382 23 H 7.705948 8.369923 8.084098 7.948349 6.096781 24 H 6.199051 6.765748 6.642248 6.553553 4.399706 25 H 6.728885 7.327410 6.798034 7.329172 5.152543 26 H 8.159237 8.847435 8.234573 8.623456 6.673196 27 H 7.772596 8.115341 8.100654 8.410810 5.644770 28 C 10.511326 11.070365 10.713322 10.999129 8.679634 29 H 10.112839 10.759615 10.255879 10.549096 8.462445 30 H 11.259841 11.801732 11.395511 11.805356 9.439239 31 H 11.139010 11.696335 11.415300 11.560393 9.269403 32 H 9.882832 10.110325 10.265117 10.534572 7.627520 33 H 11.016690 11.344218 11.425049 11.553737 8.824070 34 H 11.159506 11.473361 11.426220 11.819583 9.021482 16 17 18 19 20 16 H 0.000000 17 H 3.060058 0.000000 18 H 2.495395 3.120049 0.000000 19 C 5.059832 4.279112 2.638222 0.000000 20 H 4.773960 4.697285 2.283648 1.094348 0.000000 21 H 5.804070 4.848277 3.443306 1.098459 1.774087 22 H 5.751029 4.820249 3.381066 1.099411 1.776292 23 H 5.920146 3.688107 4.185132 2.675410 3.724535 24 H 4.819006 2.096061 3.778171 3.465688 4.302672 25 H 5.274353 3.133339 4.158362 3.703593 4.426217 26 H 6.326529 4.379343 4.569396 3.018033 3.908737 27 H 6.874779 3.984966 6.033126 5.333584 6.278465 28 C 8.897393 6.490709 7.149225 5.171635 6.183901 29 H 8.291512 6.153987 6.376204 4.262383 5.227062 30 H 9.682449 7.329690 7.961401 6.002922 6.956103 31 H 9.494886 7.045445 7.668811 5.535255 6.572954 32 H 9.137832 6.175799 8.222228 7.143004 8.174678 33 H 9.955655 7.059811 8.667360 7.106455 8.190648 34 H 10.154593 7.361454 8.944830 7.489392 8.515167 21 22 23 24 25 21 H 0.000000 22 H 1.758024 0.000000 23 H 2.900106 2.549799 0.000000 24 H 3.862001 3.710112 1.755721 0.000000 25 H 3.479277 4.432122 3.060333 2.508349 0.000000 26 H 2.406586 3.553915 2.520912 3.072976 1.755324 27 H 5.181814 5.660525 3.330819 2.727079 2.451406 28 C 4.505659 5.201974 3.690690 4.673183 4.012002 29 H 3.501026 4.348009 3.273571 4.417353 3.630160 30 H 5.217371 6.110762 4.743777 5.628873 4.604061 31 H 4.957298 5.344943 3.879505 5.075753 4.878484 32 H 6.851387 7.264461 4.856020 4.722906 4.565852 33 H 6.750942 6.999928 4.776033 5.240441 5.343200 34 H 6.955389 7.611998 5.511731 5.792307 5.108533 26 27 28 29 30 26 H 0.000000 27 H 3.085487 0.000000 28 C 2.775824 3.491870 0.000000 29 H 2.071237 3.792152 1.092690 0.000000 30 H 3.432462 4.126051 1.099036 1.771334 0.000000 31 H 3.592240 4.126235 1.098914 1.769639 1.758757 32 H 4.669452 2.290803 3.490174 4.340739 3.806760 33 H 4.855801 3.404702 2.814166 3.819580 3.172322 34 H 4.748945 3.414937 2.806963 3.819923 2.625859 31 32 33 34 31 H 0.000000 32 H 3.801980 0.000000 33 H 2.621918 1.775192 0.000000 34 H 3.145896 1.775137 1.760143 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 4.681228 -2.240782 -0.302748 2 6 0 3.933793 -0.990597 0.096954 3 6 0 2.600063 -1.006436 0.247906 4 6 0 1.690395 0.135474 0.619079 5 6 0 0.894897 0.671253 -0.605287 6 6 0 -0.049938 1.795775 -0.250831 7 6 0 -1.378851 1.638893 -0.037265 8 6 0 -2.120855 0.403203 -0.126576 9 6 0 -3.446043 0.284802 0.115959 10 6 0 -4.135226 -1.020889 0.002180 11 6 0 -5.627188 -1.026823 0.297410 12 1 0 -6.027669 -2.033087 0.160432 13 1 0 -5.815124 -0.696081 1.327274 14 1 0 -6.155285 -0.327601 -0.363591 15 8 0 -3.545252 -2.048506 -0.309862 16 1 0 -4.038162 1.152752 0.402900 17 1 0 -1.600328 -0.511304 -0.404465 18 1 0 -1.958772 2.521803 0.233098 19 6 0 0.576490 3.161602 -0.118066 20 1 0 -0.149108 3.914416 0.205006 21 1 0 1.405118 3.157218 0.603024 22 1 0 1.004757 3.488286 -1.076486 23 1 0 1.613633 1.027952 -1.354874 24 1 0 0.358608 -0.165108 -1.064915 25 1 0 0.965252 -0.208164 1.368590 26 1 0 2.248524 0.955110 1.083692 27 1 0 2.086617 -1.950674 0.058784 28 6 0 4.809785 0.221175 0.304920 29 1 0 4.251351 1.118668 0.581741 30 1 0 5.554620 0.032355 1.090698 31 1 0 5.376400 0.448822 -0.608719 32 1 0 4.009178 -3.094528 -0.434303 33 1 0 5.229147 -2.090738 -1.243862 34 1 0 5.431958 -2.511954 0.453061 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0434317 0.2308057 0.1933000 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 811.8377600880 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 250 RedAO= T EigKep= 1.67D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513763/Gau-15615.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000685 0.000192 0.000176 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.620406889 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0099 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 0.000037302 0.000040198 -0.000059277 2 6 0.000070025 0.000420367 0.000077371 3 6 -0.000235155 -0.000179715 0.000252679 4 6 0.000080680 0.000248686 -0.000387876 5 6 0.000482848 -0.000249884 -0.000157929 6 6 -0.001173216 0.000089550 0.001596085 7 6 0.000602469 0.000114118 -0.000877986 8 6 0.000431760 0.000000239 0.000125114 9 6 -0.000022287 0.000031179 -0.000152871 10 6 -0.000031063 0.000042681 0.000162696 11 6 0.000043042 0.000044666 -0.000015265 12 1 -0.000060929 0.000000492 -0.000022786 13 1 -0.000047684 -0.000055312 0.000017855 14 1 -0.000028583 0.000012764 -0.000026173 15 8 -0.000001433 -0.000048649 -0.000102495 16 1 0.000001784 0.000000888 0.000017902 17 1 0.000057509 0.000011379 0.000197815 18 1 -0.000010409 -0.000046471 -0.000029397 19 6 0.000055149 -0.000155108 -0.000165351 20 1 -0.000163585 -0.000020017 -0.000121667 21 1 0.000209618 0.000053472 -0.000124851 22 1 0.000138554 0.000049762 -0.000128728 23 1 -0.000082674 0.000139264 -0.000216418 24 1 -0.000222112 -0.000049495 0.000070686 25 1 -0.000017556 0.000220108 0.000068769 26 1 -0.000029947 -0.000303228 0.000029733 27 1 0.000019144 -0.000349072 0.000052531 28 6 -0.000068580 -0.000084118 -0.000009609 29 1 -0.000012320 0.000053296 -0.000078302 30 1 0.000011913 -0.000042435 -0.000020594 31 1 -0.000006705 0.000001811 -0.000000573 32 1 -0.000013274 -0.000008782 0.000020558 33 1 -0.000016032 0.000036586 0.000009769 34 1 0.000001745 -0.000019221 -0.000001415 ------------------------------------------------------------------- Cartesian Forces: Max 0.001596085 RMS 0.000260460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001111713 RMS 0.000171915 Search for a local minimum. Step number 5 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.72D-04 DEPred=-4.47D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 4.2426D-01 4.0639D-01 Trust test= 1.06D+00 RLast= 1.35D-01 DXMaxT set to 4.06D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00230 0.00293 0.00504 0.00582 0.00634 Eigenvalues --- 0.00635 0.00678 0.01026 0.01203 0.01257 Eigenvalues --- 0.01478 0.01562 0.01898 0.02084 0.02100 Eigenvalues --- 0.02698 0.02705 0.02849 0.03634 0.04015 Eigenvalues --- 0.04067 0.05430 0.05438 0.06825 0.06984 Eigenvalues --- 0.07001 0.07180 0.07207 0.07240 0.07256 Eigenvalues --- 0.07277 0.09231 0.09448 0.12808 0.12888 Eigenvalues --- 0.15580 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16048 0.16082 Eigenvalues --- 0.16512 0.20081 0.21926 0.21949 0.22003 Eigenvalues --- 0.22085 0.22671 0.24619 0.25000 0.25000 Eigenvalues --- 0.25004 0.25098 0.27135 0.28542 0.30375 Eigenvalues --- 0.31347 0.31355 0.31519 0.31587 0.32773 Eigenvalues --- 0.33805 0.33814 0.33824 0.33849 0.33857 Eigenvalues --- 0.33880 0.33946 0.33988 0.34006 0.34047 Eigenvalues --- 0.34249 0.34346 0.34539 0.34582 0.34620 Eigenvalues --- 0.34688 0.34729 0.34772 0.34924 0.34956 Eigenvalues --- 0.35810 0.39739 0.54625 0.56641 0.59704 Eigenvalues --- 0.92546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.12108688D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.68715 -1.31285 Iteration 1 RMS(Cart)= 0.10512496 RMS(Int)= 0.00345094 Iteration 2 RMS(Cart)= 0.00695451 RMS(Int)= 0.00012152 Iteration 3 RMS(Cart)= 0.00001892 RMS(Int)= 0.00012125 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85429 0.00003 0.00040 0.00000 0.00040 2.85469 R2 2.06823 -0.00002 -0.00004 -0.00001 -0.00005 2.06817 R3 2.07735 -0.00002 -0.00017 0.00008 -0.00009 2.07725 R4 2.07730 -0.00002 -0.00016 0.00007 -0.00008 2.07722 R5 2.53665 0.00007 -0.00017 0.00046 0.00029 2.53695 R6 2.85280 0.00001 -0.00010 0.00009 -0.00001 2.85279 R7 2.84667 -0.00021 -0.00068 -0.00161 -0.00229 2.84438 R8 2.06230 0.00003 0.00032 0.00016 0.00048 2.06277 R9 2.93908 0.00008 -0.00128 0.00175 0.00047 2.93955 R10 2.07499 0.00012 0.00031 0.00095 0.00126 2.07625 R11 2.06938 -0.00009 -0.00075 -0.00004 -0.00080 2.06858 R12 2.85524 0.00034 -0.00460 0.00420 -0.00039 2.85485 R13 2.07500 0.00003 -0.00038 0.00045 0.00007 2.07507 R14 2.06868 -0.00019 -0.00016 0.00005 -0.00012 2.06856 R15 2.56072 0.00057 0.00625 -0.00529 0.00096 2.56168 R16 2.85062 -0.00052 0.00552 -0.00702 -0.00151 2.84911 R17 2.72899 0.00019 0.00424 -0.00392 0.00032 2.72931 R18 2.06053 -0.00003 -0.00297 0.00239 -0.00057 2.05995 R19 2.55565 -0.00019 -0.00035 -0.00040 -0.00075 2.55490 R20 2.05667 -0.00020 -0.00198 0.00157 -0.00041 2.05626 R21 2.79829 -0.00011 -0.00003 -0.00070 -0.00073 2.79756 R22 2.05822 0.00002 -0.00009 0.00027 0.00018 2.05840 R23 2.87409 -0.00010 0.00061 -0.00129 -0.00068 2.87341 R24 2.31554 0.00010 -0.00002 -0.00003 -0.00006 2.31548 R25 2.06293 -0.00003 0.00010 -0.00019 -0.00009 2.06284 R26 2.07468 -0.00004 -0.00031 0.00008 -0.00023 2.07445 R27 2.07416 -0.00003 -0.00002 -0.00002 -0.00004 2.07412 R28 2.06802 -0.00016 -0.00141 0.00079 -0.00061 2.06740 R29 2.07579 -0.00005 0.00036 -0.00040 -0.00004 2.07575 R30 2.07759 -0.00010 -0.00045 -0.00012 -0.00057 2.07702 R31 2.06488 -0.00008 -0.00014 -0.00034 -0.00048 2.06440 R32 2.07688 -0.00004 -0.00033 0.00004 -0.00029 2.07659 R33 2.07665 0.00000 0.00003 0.00012 0.00015 2.07680 A1 1.95369 -0.00001 0.00012 -0.00007 0.00005 1.95374 A2 1.93931 -0.00001 0.00019 -0.00033 -0.00014 1.93917 A3 1.93927 0.00001 -0.00029 0.00025 -0.00004 1.93923 A4 1.88560 0.00002 0.00004 0.00022 0.00025 1.88585 A5 1.88554 0.00001 -0.00017 0.00022 0.00006 1.88560 A6 1.85657 -0.00002 0.00011 -0.00028 -0.00017 1.85640 A7 2.10792 -0.00015 -0.00101 -0.00103 -0.00204 2.10588 A8 1.99731 -0.00014 -0.00131 -0.00073 -0.00204 1.99527 A9 2.17794 0.00029 0.00233 0.00176 0.00409 2.18203 A10 2.23796 0.00039 0.00366 0.00256 0.00621 2.24417 A11 2.04675 -0.00012 -0.00062 -0.00055 -0.00117 2.04558 A12 1.99815 -0.00028 -0.00296 -0.00196 -0.00492 1.99323 A13 1.95631 -0.00000 -0.00101 -0.00055 -0.00157 1.95474 A14 1.90684 0.00002 0.00065 0.00062 0.00127 1.90810 A15 1.94351 0.00005 0.00168 -0.00012 0.00156 1.94507 A16 1.88324 -0.00002 -0.00293 0.00294 0.00001 1.88325 A17 1.91436 -0.00007 0.00051 -0.00243 -0.00192 1.91244 A18 1.85586 0.00002 0.00106 -0.00031 0.00075 1.85661 A19 1.97311 -0.00007 0.00010 -0.00117 -0.00108 1.97204 A20 1.89075 -0.00016 -0.00355 0.00147 -0.00208 1.88867 A21 1.89432 0.00006 0.00096 -0.00003 0.00091 1.89523 A22 1.90466 0.00019 -0.00114 0.00358 0.00244 1.90710 A23 1.93989 0.00001 0.00502 -0.00419 0.00083 1.94072 A24 1.85692 -0.00004 -0.00168 0.00057 -0.00112 1.85579 A25 2.17010 -0.00072 0.00417 -0.00749 -0.00333 2.16677 A26 2.02066 -0.00039 -0.00033 -0.00054 -0.00087 2.01978 A27 2.09233 0.00111 -0.00396 0.00812 0.00415 2.09648 A28 2.20583 0.00051 -0.00289 0.00086 -0.00203 2.20380 A29 2.05660 -0.00026 0.00110 -0.00064 0.00045 2.05705 A30 2.02075 -0.00025 0.00178 -0.00020 0.00158 2.02233 A31 2.17402 0.00016 0.00619 -0.00344 0.00275 2.17677 A32 2.08179 -0.00002 -0.00492 0.00224 -0.00268 2.07911 A33 2.02737 -0.00013 -0.00127 0.00120 -0.00007 2.02731 A34 2.11703 -0.00011 0.00088 -0.00176 -0.00088 2.11615 A35 2.10620 0.00006 -0.00085 0.00138 0.00053 2.10673 A36 2.05996 0.00006 -0.00003 0.00038 0.00035 2.06031 A37 2.03206 0.00000 0.00066 -0.00038 -0.00059 2.03147 A38 2.13525 0.00000 0.00066 0.00057 0.00035 2.13560 A39 2.11587 -0.00000 0.00129 -0.00019 0.00024 2.11611 A40 1.91677 -0.00006 0.00046 -0.00080 -0.00035 1.91642 A41 1.92713 -0.00000 0.00032 0.00002 0.00034 1.92747 A42 1.93114 -0.00004 -0.00033 -0.00062 -0.00095 1.93019 A43 1.90985 0.00006 0.00009 0.00098 0.00107 1.91092 A44 1.91255 0.00004 -0.00081 0.00065 -0.00017 1.91239 A45 1.86569 0.00000 0.00026 -0.00017 0.00008 1.86578 A46 1.95357 0.00030 -0.00365 0.00577 0.00212 1.95569 A47 1.94703 -0.00036 0.00466 -0.00914 -0.00449 1.94254 A48 1.93273 -0.00021 0.00005 -0.00118 -0.00114 1.93159 A49 1.88506 0.00005 -0.00064 0.00131 0.00068 1.88574 A50 1.88729 0.00003 0.00011 0.00174 0.00186 1.88914 A51 1.85418 0.00020 -0.00049 0.00163 0.00112 1.85529 A52 1.97975 0.00003 0.00093 0.00025 0.00118 1.98093 A53 1.93247 -0.00004 -0.00024 -0.00067 -0.00090 1.93157 A54 1.92937 0.00001 -0.00030 0.00027 -0.00003 1.92934 A55 1.88214 -0.00001 -0.00042 -0.00012 -0.00054 1.88160 A56 1.87967 0.00001 -0.00014 0.00053 0.00039 1.88006 A57 1.85519 -0.00001 0.00011 -0.00028 -0.00017 1.85503 D1 -0.00385 0.00001 0.00614 0.00006 0.00619 0.00235 D2 3.13323 0.00002 0.00694 0.00054 0.00748 3.14070 D3 2.10604 0.00002 0.00640 0.00005 0.00645 2.11249 D4 -1.04008 0.00002 0.00720 0.00054 0.00774 -1.03234 D5 -2.11363 0.00000 0.00647 -0.00035 0.00612 -2.10751 D6 1.02344 0.00001 0.00728 0.00013 0.00740 1.03085 D7 -3.12508 -0.00004 -0.00210 -0.00329 -0.00539 -3.13046 D8 -0.01237 -0.00001 0.00132 -0.00108 0.00024 -0.01213 D9 0.02153 -0.00004 -0.00298 -0.00382 -0.00680 0.01473 D10 3.13424 -0.00002 0.00044 -0.00161 -0.00117 3.13307 D11 3.12951 0.00004 0.01622 -0.00205 0.01417 -3.13951 D12 -1.03495 0.00003 0.01616 -0.00252 0.01364 -1.02131 D13 1.01626 0.00000 0.01597 -0.00311 0.01286 1.02912 D14 -0.01681 0.00005 0.01705 -0.00155 0.01550 -0.00131 D15 2.10191 0.00003 0.01699 -0.00202 0.01497 2.11688 D16 -2.13006 0.00001 0.01680 -0.00261 0.01419 -2.11587 D17 1.82482 0.00021 0.09543 0.01275 0.10818 1.93301 D18 -2.37188 0.00021 0.09156 0.01649 0.10805 -2.26384 D19 -0.32713 0.00027 0.09426 0.01642 0.11068 -0.21645 D20 -1.28856 0.00019 0.09206 0.01058 0.10264 -1.18591 D21 0.79792 0.00018 0.08819 0.01432 0.10251 0.90043 D22 2.84267 0.00024 0.09089 0.01425 0.10514 2.94782 D23 3.11720 -0.00002 -0.00457 0.01213 0.00757 3.12476 D24 -1.05283 0.00007 -0.00842 0.01693 0.00851 -1.04432 D25 0.95658 -0.00003 -0.01178 0.01835 0.00657 0.96315 D26 1.01695 -0.00003 -0.00281 0.00976 0.00695 1.02389 D27 3.13011 0.00005 -0.00666 0.01456 0.00789 3.13799 D28 -1.14367 -0.00005 -0.01003 0.01598 0.00595 -1.13772 D29 -0.99772 -0.00001 -0.00273 0.00980 0.00706 -0.99065 D30 1.11544 0.00008 -0.00658 0.01459 0.00801 1.12345 D31 3.12485 -0.00002 -0.00995 0.01602 0.00607 3.13092 D32 -1.72512 0.00003 0.04073 -0.00403 0.03670 -1.68841 D33 1.40097 0.00002 0.02980 0.00340 0.03320 1.43417 D34 2.45281 0.00014 0.04597 -0.00764 0.03834 2.49115 D35 -0.70429 0.00014 0.03504 -0.00020 0.03483 -0.66945 D36 0.41024 0.00007 0.04579 -0.00806 0.03773 0.44797 D37 -2.74685 0.00006 0.03485 -0.00063 0.03422 -2.71263 D38 -0.01702 0.00005 0.00271 -0.00222 0.00050 -0.01652 D39 3.12021 0.00003 -0.00356 0.00422 0.00065 3.12086 D40 3.14068 0.00008 0.01405 -0.00986 0.00419 -3.13832 D41 -0.00528 0.00005 0.00777 -0.00342 0.00435 -0.00093 D42 -3.07437 0.00000 -0.01902 0.00181 -0.01722 -3.09158 D43 -0.95981 0.00002 -0.01909 0.00107 -0.01804 -0.97785 D44 1.10144 -0.00010 -0.01673 -0.00352 -0.02024 1.08120 D45 0.05246 -0.00002 -0.02938 0.00874 -0.02064 0.03182 D46 2.16702 -0.00000 -0.02945 0.00800 -0.02146 2.14556 D47 -2.05491 -0.00012 -0.02709 0.00342 -0.02366 -2.07857 D48 3.12189 -0.00003 -0.01207 0.00616 -0.00591 3.11598 D49 -0.01729 -0.00001 -0.00983 0.00520 -0.00462 -0.02192 D50 -0.01542 -0.00001 -0.00590 -0.00016 -0.00606 -0.02148 D51 3.12859 0.00001 -0.00366 -0.00112 -0.00477 3.12381 D52 3.14128 0.00001 -0.00134 0.00242 0.00108 -3.14083 D53 -0.00134 0.00001 -0.00205 0.00312 0.00107 -0.00028 D54 -0.00266 -0.00001 -0.00354 0.00335 -0.00018 -0.00284 D55 3.13791 -0.00001 -0.00425 0.00405 -0.00019 3.13771 D56 -3.13990 0.00001 -0.00052 0.00333 0.00281 -3.13709 D57 0.00397 -0.00001 -0.00115 -0.00077 -0.00192 0.00204 D58 0.00269 0.00001 0.00018 0.00265 0.00283 0.00552 D59 -3.13663 -0.00001 -0.00046 -0.00145 -0.00191 -3.13853 D60 3.11969 -0.00000 0.00949 -0.00066 0.00883 3.12851 D61 -1.05587 0.00003 0.01010 0.00005 0.01015 -1.04572 D62 1.00610 0.00001 0.01042 -0.00054 0.00988 1.01598 D63 -0.02416 0.00001 0.01011 0.00339 0.01350 -0.01065 D64 2.08347 0.00004 0.01073 0.00410 0.01483 2.09831 D65 -2.13774 0.00002 0.01104 0.00351 0.01456 -2.12319 Item Value Threshold Converged? Maximum Force 0.001112 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.490621 0.001800 NO RMS Displacement 0.107580 0.001200 NO Predicted change in Energy=-3.341704D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132070 -0.039459 -0.023382 2 6 0 -0.067142 0.041339 1.483692 3 6 0 1.079378 -0.213097 2.134112 4 6 0 1.340920 -0.198315 3.616325 5 6 0 1.599445 -1.626221 4.176650 6 6 0 1.887640 -1.634885 5.659601 7 6 0 3.133936 -1.655925 6.192430 8 6 0 4.376788 -1.692609 5.457626 9 6 0 5.605423 -1.684394 6.021789 10 6 0 6.831350 -1.723203 5.192813 11 6 0 8.154483 -1.715712 5.942019 12 1 0 8.982042 -1.759885 5.231523 13 1 0 8.244087 -0.807845 6.552598 14 1 0 8.213857 -2.569527 6.629150 15 8 0 6.794349 -1.762099 3.968688 16 1 0 5.720147 -1.647872 7.104371 17 1 0 4.348423 -1.726300 4.370390 18 1 0 3.223875 -1.640391 7.278681 19 6 0 0.679987 -1.592640 6.561211 20 1 0 0.957984 -1.550593 7.618489 21 1 0 0.047723 -0.721889 6.340748 22 1 0 0.048998 -2.479167 6.406402 23 1 0 0.710810 -2.239483 3.976613 24 1 0 2.419889 -2.079625 3.611384 25 1 0 2.231208 0.411661 3.822395 26 1 0 0.514841 0.266510 4.163851 27 1 0 1.945531 -0.488466 1.529561 28 6 0 -1.369993 0.425594 2.142417 29 1 0 -1.307376 0.482039 3.231594 30 1 0 -1.717646 1.401054 1.774779 31 1 0 -2.157933 -0.297644 1.889705 32 1 0 0.831730 -0.319480 -0.459793 33 1 0 -0.880136 -0.776394 -0.348411 34 1 0 -0.436023 0.923029 -0.458709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510635 0.000000 3 C 2.480431 1.342495 0.000000 4 C 3.929683 2.566748 1.505184 0.000000 5 C 4.812092 3.579147 2.537588 1.555544 0.000000 6 C 6.238663 4.906029 3.886366 2.556876 1.510720 7 C 7.205282 5.941366 4.772097 3.460614 2.533558 8 C 7.287260 6.208642 4.909950 3.852245 3.059238 9 C 8.495218 7.466624 6.145228 5.116705 4.410871 10 C 8.861879 8.028722 6.687395 5.912311 5.330556 11 C 10.347116 9.516251 8.174052 7.357716 6.789187 12 H 10.660250 9.958834 8.627781 7.964553 7.458778 13 H 10.676795 9.771973 8.438590 7.526417 7.103953 14 H 10.968679 10.092933 8.755508 7.870008 7.117235 15 O 8.177982 7.517157 6.198869 5.684142 5.200841 16 H 9.361640 8.242462 6.949733 5.783191 5.054918 17 H 6.498115 5.563703 4.239974 3.456650 2.757614 18 H 8.194235 6.873203 5.753488 4.363251 3.501653 19 C 6.813859 5.386027 4.654230 3.324655 2.555907 20 H 7.865745 6.420348 5.646417 4.241770 3.501920 21 H 6.403139 4.917998 4.361074 3.060877 2.812290 22 H 6.879468 5.531683 4.944615 3.828300 2.846611 23 H 4.642253 3.467277 2.763492 2.166382 1.098079 24 H 4.887361 3.900114 2.731891 2.168761 1.094637 25 H 4.536364 3.299861 2.137133 1.098703 2.162773 26 H 4.247945 2.751846 2.160686 1.094648 2.181505 27 H 2.632426 2.081742 1.091573 2.191877 2.901955 28 C 2.537600 1.509632 2.531286 3.148129 4.143140 29 H 3.499740 2.188049 2.717402 2.761226 3.713152 30 H 2.796876 2.158175 3.249300 3.912046 5.092787 31 H 2.798335 2.156655 3.247624 3.902955 4.594902 32 H 1.094430 2.171474 2.607871 4.109586 4.877865 33 H 1.099236 2.164774 3.212463 4.581091 5.229408 34 H 1.099218 2.164803 3.210910 4.584849 5.668189 6 7 8 9 10 6 C 0.000000 7 C 1.355582 0.000000 8 C 2.497995 1.444286 0.000000 9 C 3.735711 2.477534 1.351995 0.000000 10 C 4.966483 3.830748 2.468995 1.480407 0.000000 11 C 6.273724 5.027143 3.808694 2.550500 1.520542 12 H 7.108404 5.927436 4.611292 3.468685 2.151353 13 H 6.471928 5.192553 4.115553 2.830662 2.163960 14 H 6.467967 5.179863 4.106648 2.820687 2.165792 15 O 5.191451 4.284265 2.840135 2.373775 1.225301 16 H 4.095807 2.742295 2.125649 1.089256 2.212352 17 H 2.779545 2.190835 1.088127 2.075794 2.615590 18 H 2.099280 1.090079 2.155963 2.693229 4.167923 19 C 1.507684 2.482312 3.859304 4.955735 6.303081 20 H 2.169933 2.603749 4.046940 4.915897 6.356896 21 H 2.163982 3.227868 4.523605 5.649440 6.952552 22 H 2.156648 3.200056 4.499846 5.626140 6.931420 23 H 2.140775 3.334956 3.991474 5.333676 6.261525 24 H 2.162469 2.711307 2.718058 4.014210 4.699887 25 H 2.771591 3.272139 3.421322 4.540496 5.253284 26 H 2.781574 3.830216 4.519584 5.759513 6.701941 27 H 4.286590 4.951527 4.773956 5.916516 6.230186 28 C 5.218078 6.404741 6.964401 8.255786 9.010231 29 H 4.537038 5.750017 6.480280 7.763079 8.657270 30 H 6.107934 7.238689 7.763777 9.010240 9.722617 31 H 5.689200 6.954298 7.574864 8.903195 9.682456 32 H 6.347616 7.165076 7.033403 8.164682 8.361688 33 H 6.670367 7.724568 7.885731 9.135994 9.542988 34 H 7.026810 7.977046 8.062737 9.235506 9.578984 11 12 13 14 15 11 C 0.000000 12 H 1.091609 0.000000 13 H 1.097752 1.787791 0.000000 14 H 1.097576 1.788572 1.763604 0.000000 15 O 2.397113 2.526016 3.112705 3.121698 0.000000 16 H 2.698455 3.762987 2.716685 2.700718 3.316545 17 H 4.117793 4.713078 4.558705 4.555722 2.478952 18 H 5.109132 6.112416 5.140317 5.117138 4.870232 19 C 7.501109 8.409528 7.604708 7.597244 6.643442 20 H 7.391036 8.374182 7.401020 7.393559 6.886868 21 H 8.177177 9.062553 8.199552 8.377511 7.226733 22 H 8.154594 9.038639 8.365057 8.168397 7.208079 23 H 7.716568 8.379624 8.089225 7.964961 6.102246 24 H 6.200795 6.766752 6.647515 6.551105 4.400499 25 H 6.641062 7.230146 6.715349 7.249651 5.056569 26 H 8.090440 8.771528 8.160981 8.567127 6.601937 27 H 7.715374 8.051926 8.062550 8.344371 5.575170 28 C 10.475581 11.021956 10.649019 10.997804 8.647413 29 H 10.084805 10.719051 10.194279 10.559797 8.439041 30 H 11.159707 11.680066 11.266895 11.745858 9.341993 31 H 11.170411 11.721985 11.410737 11.627460 9.306458 32 H 9.826259 10.044572 10.215438 10.479104 7.566070 33 H 11.048808 11.373894 11.440121 11.601827 8.860399 34 H 11.033089 11.325931 11.291531 11.715635 8.893258 16 17 18 19 20 16 H 0.000000 17 H 3.059808 0.000000 18 H 2.502361 3.119318 0.000000 19 C 5.069643 4.274925 2.643560 0.000000 20 H 4.790822 4.698521 2.292989 1.094023 0.000000 21 H 5.798013 4.836028 3.436758 1.098439 1.774246 22 H 5.774092 4.816348 3.397685 1.099110 1.776981 23 H 5.935177 3.694678 4.192620 2.664489 3.714691 24 H 4.824839 2.102421 3.779999 3.459175 4.298131 25 H 5.213993 3.058394 4.140316 3.731571 4.458909 26 H 6.277477 4.325541 4.547231 3.038264 3.928456 27 H 6.831577 3.921280 6.001123 5.304555 6.259266 28 C 8.898894 6.503445 7.193965 5.272706 6.269941 29 H 8.301866 6.177514 6.435515 4.397755 5.339316 30 H 9.644753 7.301695 7.997623 6.133578 7.072494 31 H 9.543584 7.108272 7.733557 5.617275 6.640617 32 H 9.103725 6.138155 8.206775 7.137119 8.172529 33 H 9.993356 7.106844 8.704133 7.130436 8.212768 34 H 10.085045 7.295894 8.934942 7.540116 8.561728 21 22 23 24 25 21 H 0.000000 22 H 1.758504 0.000000 23 H 2.886504 2.529687 0.000000 24 H 3.862647 3.686853 1.754964 0.000000 25 H 3.520602 4.449272 3.060059 2.507316 0.000000 26 H 2.435983 3.575582 2.520608 3.072260 1.756012 27 H 5.177227 5.598509 3.252485 2.662854 2.479703 28 C 4.577403 5.350957 3.846641 4.774640 3.973810 29 H 3.598968 4.548395 3.469122 4.538597 3.588255 30 H 5.335868 6.295163 4.898875 5.710293 4.556872 31 H 4.985648 5.479976 4.044207 5.205391 4.847986 32 H 6.857402 7.240273 4.835570 4.711140 4.564016 33 H 6.753424 7.027818 4.835035 5.316818 5.337374 34 H 7.012302 7.677235 5.566757 5.808427 5.069859 26 27 28 29 30 26 H 0.000000 27 H 3.091334 0.000000 28 C 2.768411 3.493393 0.000000 29 H 2.058161 3.797393 1.092435 0.000000 30 H 3.461048 4.129078 1.098882 1.770656 0.000000 31 H 3.554396 4.123655 1.098993 1.769752 1.758589 32 H 4.671391 2.286184 3.489157 4.341031 3.801693 33 H 4.836746 3.405007 2.808728 3.818720 3.154463 34 H 4.764790 3.408421 2.808130 3.817338 2.619072 31 32 33 34 31 H 0.000000 32 H 3.802460 0.000000 33 H 2.621283 1.775293 0.000000 34 H 3.157541 1.775113 1.759955 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 4.669698 -2.229528 -0.350412 2 6 0 3.923774 -0.997861 0.106328 3 6 0 2.581751 -0.982998 0.138646 4 6 0 1.664979 0.139251 0.545666 5 6 0 0.879072 0.718024 -0.665569 6 6 0 -0.065847 1.831300 -0.278244 7 6 0 -1.388994 1.657877 -0.039894 8 6 0 -2.117563 0.414087 -0.130087 9 6 0 -3.434099 0.271339 0.142395 10 6 0 -4.104409 -1.043403 0.025168 11 6 0 -5.588970 -1.076818 0.352290 12 1 0 -5.974434 -2.089313 0.218562 13 1 0 -5.760814 -0.753240 1.387097 14 1 0 -6.142503 -0.384231 -0.294701 15 8 0 -3.506384 -2.056149 -0.318454 16 1 0 -4.032840 1.125276 0.456689 17 1 0 -1.590090 -0.487816 -0.434001 18 1 0 -1.972633 2.530867 0.252556 19 6 0 0.555430 3.197839 -0.137902 20 1 0 -0.170269 3.947068 0.192105 21 1 0 1.384747 3.187053 0.582296 22 1 0 0.982087 3.530211 -1.094739 23 1 0 1.605529 1.097193 -1.396505 24 1 0 0.345209 -0.100657 -1.158500 25 1 0 0.933579 -0.235099 1.275094 26 1 0 2.214409 0.943862 1.044647 27 1 0 2.064694 -1.887231 -0.187769 28 6 0 4.812827 0.154701 0.506547 29 1 0 4.259873 1.037244 0.836358 30 1 0 5.489267 -0.141574 1.320298 31 1 0 5.454461 0.456460 -0.333116 32 1 0 3.989021 -3.039702 -0.629826 33 1 0 5.308192 -2.006943 -1.217072 34 1 0 5.337698 -2.603103 0.438573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0199998 0.2325514 0.1942357 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 811.8135124015 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 250 RedAO= T EigKep= 1.65D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513763/Gau-15615.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999990 -0.004431 0.000162 -0.001136 Ang= -0.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.620530879 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0099 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 0.000033611 -0.000046098 -0.000049808 2 6 0.000184948 0.000132210 0.000067876 3 6 -0.000263041 -0.000114492 0.000067504 4 6 0.000091629 -0.000027145 -0.000158165 5 6 -0.000153156 0.000138816 -0.000771151 6 6 -0.000171419 -0.000232833 0.001430027 7 6 0.000102629 -0.000087069 -0.000880095 8 6 -0.000260781 0.000079190 0.000022746 9 6 -0.000022236 0.000125358 0.000169431 10 6 0.000067439 -0.000508776 0.000185895 11 6 0.000127537 0.000230560 -0.000070076 12 1 0.000009212 0.000000901 0.000013221 13 1 0.000044801 -0.000023506 0.000052031 14 1 -0.000027727 -0.000019557 -0.000007982 15 8 -0.000004047 0.000144934 -0.000181434 16 1 -0.000004416 0.000020480 -0.000051302 17 1 0.000158778 0.000034277 0.000014455 18 1 0.000029023 0.000064236 0.000180162 19 6 0.000221054 -0.000040576 -0.000386863 20 1 -0.000047743 0.000027237 0.000053537 21 1 -0.000103449 0.000044684 -0.000010220 22 1 -0.000001344 0.000027129 0.000037805 23 1 0.000042420 0.000063801 0.000073914 24 1 0.000040077 -0.000008116 0.000072900 25 1 -0.000037617 0.000070614 0.000052083 26 1 -0.000149813 -0.000031589 0.000101020 27 1 0.000007671 -0.000080455 -0.000055088 28 6 0.000036471 -0.000059584 -0.000007868 29 1 0.000048385 0.000038051 0.000076656 30 1 0.000016861 0.000026600 0.000023381 31 1 0.000016590 0.000002486 -0.000037152 32 1 -0.000013109 0.000008812 -0.000009529 33 1 -0.000024937 -0.000005114 -0.000020387 34 1 0.000005699 0.000004535 0.000002475 ------------------------------------------------------------------- Cartesian Forces: Max 0.001430027 RMS 0.000214028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000603487 RMS 0.000112740 Search for a local minimum. Step number 6 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.24D-04 DEPred=-3.34D-05 R= 3.71D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-01 DXNew= 6.8347D-01 8.5525D-01 Trust test= 3.71D+00 RLast= 2.85D-01 DXMaxT set to 6.83D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00124 0.00233 0.00503 0.00579 0.00634 Eigenvalues --- 0.00636 0.00690 0.01026 0.01206 0.01259 Eigenvalues --- 0.01483 0.01564 0.01898 0.02084 0.02100 Eigenvalues --- 0.02697 0.02709 0.02852 0.03785 0.04034 Eigenvalues --- 0.04081 0.05437 0.05451 0.06817 0.06984 Eigenvalues --- 0.07001 0.07181 0.07221 0.07250 0.07261 Eigenvalues --- 0.07282 0.09208 0.09464 0.12795 0.12852 Eigenvalues --- 0.15561 0.15985 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16051 0.16066 0.16100 Eigenvalues --- 0.16553 0.20494 0.21855 0.21932 0.21957 Eigenvalues --- 0.22035 0.22463 0.24381 0.24983 0.25000 Eigenvalues --- 0.25004 0.25088 0.27143 0.28053 0.30391 Eigenvalues --- 0.31346 0.31351 0.31508 0.31595 0.33593 Eigenvalues --- 0.33805 0.33817 0.33829 0.33844 0.33857 Eigenvalues --- 0.33885 0.33953 0.33989 0.34002 0.34046 Eigenvalues --- 0.34278 0.34346 0.34566 0.34604 0.34688 Eigenvalues --- 0.34702 0.34730 0.34766 0.34932 0.35454 Eigenvalues --- 0.36929 0.39727 0.54690 0.56729 0.59858 Eigenvalues --- 0.92549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-5.69860479D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.61086 -0.47101 -0.02791 -0.11194 Iteration 1 RMS(Cart)= 0.07602113 RMS(Int)= 0.00179087 Iteration 2 RMS(Cart)= 0.00348560 RMS(Int)= 0.00000763 Iteration 3 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000735 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85469 0.00008 0.00028 0.00029 0.00057 2.85525 R2 2.06817 -0.00001 -0.00003 -0.00002 -0.00005 2.06812 R3 2.07725 0.00003 -0.00007 0.00014 0.00008 2.07733 R4 2.07722 0.00000 -0.00006 0.00003 -0.00003 2.07719 R5 2.53695 -0.00026 0.00017 -0.00070 -0.00054 2.53641 R6 2.85279 -0.00008 -0.00002 -0.00035 -0.00036 2.85243 R7 2.84438 -0.00007 -0.00146 0.00005 -0.00141 2.84298 R8 2.06277 0.00006 0.00032 0.00016 0.00049 2.06326 R9 2.93955 -0.00008 0.00017 -0.00053 -0.00035 2.93920 R10 2.07625 0.00002 0.00080 -0.00012 0.00068 2.07693 R11 2.06858 0.00015 -0.00055 0.00078 0.00023 2.06881 R12 2.85485 0.00058 -0.00080 0.00225 0.00145 2.85629 R13 2.07507 -0.00008 0.00000 -0.00038 -0.00037 2.07470 R14 2.06856 -0.00000 0.00002 0.00033 0.00035 2.06891 R15 2.56168 -0.00002 0.00091 -0.00091 0.00000 2.56168 R16 2.84911 -0.00024 -0.00033 -0.00042 -0.00075 2.84836 R17 2.72931 0.00000 0.00045 -0.00044 0.00001 2.72931 R18 2.05995 0.00018 -0.00059 0.00092 0.00033 2.06028 R19 2.55490 0.00022 -0.00047 0.00075 0.00028 2.55518 R20 2.05626 -0.00002 -0.00032 0.00032 -0.00001 2.05625 R21 2.79756 0.00019 -0.00044 0.00095 0.00052 2.79808 R22 2.05840 -0.00005 0.00010 -0.00023 -0.00013 2.05827 R23 2.87341 0.00013 -0.00036 0.00074 0.00038 2.87379 R24 2.31548 0.00018 -0.00005 0.00023 0.00018 2.31567 R25 2.06284 -0.00000 -0.00004 0.00003 -0.00001 2.06283 R26 2.07445 0.00001 -0.00016 0.00007 -0.00009 2.07436 R27 2.07412 0.00001 -0.00002 0.00012 0.00009 2.07421 R28 2.06740 0.00004 -0.00046 0.00041 -0.00005 2.06735 R29 2.07575 0.00010 0.00002 0.00047 0.00049 2.07624 R30 2.07702 -0.00003 -0.00037 0.00006 -0.00031 2.07671 R31 2.06440 0.00008 -0.00030 0.00044 0.00015 2.06455 R32 2.07659 0.00001 -0.00020 0.00010 -0.00010 2.07649 R33 2.07680 -0.00001 0.00010 -0.00003 0.00007 2.07687 A1 1.95374 0.00002 0.00005 0.00023 0.00027 1.95401 A2 1.93917 0.00002 -0.00007 0.00023 0.00015 1.93932 A3 1.93923 -0.00002 -0.00005 -0.00024 -0.00029 1.93894 A4 1.88585 -0.00001 0.00015 -0.00000 0.00015 1.88600 A5 1.88560 -0.00001 0.00001 -0.00019 -0.00018 1.88542 A6 1.85640 -0.00001 -0.00008 -0.00005 -0.00013 1.85627 A7 2.10588 0.00011 -0.00133 0.00095 -0.00038 2.10550 A8 1.99527 0.00011 -0.00137 0.00098 -0.00038 1.99489 A9 2.18203 -0.00022 0.00270 -0.00194 0.00076 2.18280 A10 2.24417 -0.00010 0.00411 -0.00170 0.00239 2.24656 A11 2.04558 0.00002 -0.00077 0.00029 -0.00049 2.04509 A12 1.99323 0.00009 -0.00327 0.00148 -0.00180 1.99143 A13 1.95474 0.00001 -0.00110 0.00016 -0.00093 1.95380 A14 1.90810 0.00003 0.00083 0.00026 0.00109 1.90919 A15 1.94507 0.00000 0.00110 -0.00008 0.00102 1.94608 A16 1.88325 -0.00004 -0.00019 -0.00033 -0.00051 1.88274 A17 1.91244 -0.00000 -0.00113 0.00023 -0.00089 1.91155 A18 1.85661 -0.00000 0.00054 -0.00028 0.00026 1.85687 A19 1.97204 -0.00001 -0.00069 -0.00024 -0.00092 1.97111 A20 1.88867 0.00003 -0.00138 0.00154 0.00016 1.88883 A21 1.89523 0.00003 0.00063 0.00014 0.00077 1.89600 A22 1.90710 -0.00002 0.00132 -0.00113 0.00019 1.90729 A23 1.94072 -0.00004 0.00075 -0.00144 -0.00068 1.94004 A24 1.85579 0.00003 -0.00071 0.00131 0.00059 1.85639 A25 2.16677 -0.00022 -0.00174 -0.00055 -0.00230 2.16447 A26 2.01978 -0.00021 -0.00032 -0.00040 -0.00073 2.01905 A27 2.09648 0.00042 0.00202 0.00087 0.00289 2.09936 A28 2.20380 0.00060 -0.00200 0.00283 0.00083 2.20464 A29 2.05705 -0.00029 0.00059 -0.00130 -0.00070 2.05635 A30 2.02233 -0.00032 0.00140 -0.00154 -0.00014 2.02219 A31 2.17677 -0.00019 0.00219 -0.00189 0.00030 2.17707 A32 2.07911 0.00026 -0.00217 0.00229 0.00011 2.07922 A33 2.02731 -0.00007 -0.00002 -0.00039 -0.00041 2.02689 A34 2.11615 0.00006 -0.00044 0.00059 0.00014 2.11629 A35 2.10673 -0.00003 0.00025 -0.00027 -0.00002 2.10671 A36 2.06031 -0.00003 0.00020 -0.00032 -0.00012 2.06019 A37 2.03147 0.00015 -0.00036 0.00085 0.00045 2.03192 A38 2.13560 -0.00007 0.00026 -0.00042 -0.00020 2.13540 A39 2.11611 -0.00007 0.00024 -0.00043 -0.00024 2.11586 A40 1.91642 0.00002 -0.00016 0.00038 0.00022 1.91665 A41 1.92747 0.00011 0.00030 0.00050 0.00080 1.92827 A42 1.93019 -0.00008 -0.00066 -0.00019 -0.00085 1.92934 A43 1.91092 -0.00003 0.00064 -0.00017 0.00047 1.91140 A44 1.91239 0.00001 -0.00019 -0.00025 -0.00044 1.91195 A45 1.86578 -0.00002 0.00008 -0.00030 -0.00022 1.86556 A46 1.95569 0.00007 0.00087 -0.00004 0.00083 1.95652 A47 1.94254 0.00004 -0.00227 0.00129 -0.00098 1.94157 A48 1.93159 0.00002 -0.00057 0.00085 0.00028 1.93187 A49 1.88574 -0.00005 0.00034 -0.00056 -0.00022 1.88551 A50 1.88914 -0.00005 0.00113 -0.00073 0.00040 1.88954 A51 1.85529 -0.00005 0.00059 -0.00093 -0.00034 1.85495 A52 1.98093 -0.00004 0.00081 -0.00062 0.00019 1.98112 A53 1.93157 0.00000 -0.00057 0.00007 -0.00050 1.93107 A54 1.92934 -0.00002 -0.00005 -0.00004 -0.00009 1.92925 A55 1.88160 -0.00001 -0.00037 -0.00029 -0.00066 1.88095 A56 1.88006 0.00006 0.00022 0.00060 0.00082 1.88088 A57 1.85503 0.00002 -0.00008 0.00034 0.00026 1.85529 D1 0.00235 0.00000 0.00429 0.00026 0.00455 0.00690 D2 3.14070 -0.00001 0.00515 -0.00106 0.00409 -3.13839 D3 2.11249 0.00002 0.00447 0.00057 0.00505 2.11754 D4 -1.03234 0.00001 0.00533 -0.00075 0.00458 -1.02776 D5 -2.10751 0.00001 0.00428 0.00051 0.00480 -2.10271 D6 1.03085 0.00000 0.00514 -0.00081 0.00433 1.03518 D7 -3.13046 -0.00000 -0.00348 -0.00053 -0.00401 -3.13448 D8 -0.01213 0.00005 0.00025 0.00291 0.00316 -0.00896 D9 0.01473 0.00001 -0.00442 0.00093 -0.00349 0.01124 D10 3.13307 0.00006 -0.00070 0.00438 0.00368 3.13675 D11 -3.13951 0.00002 0.01001 -0.00316 0.00685 -3.13266 D12 -1.02131 -0.00002 0.00968 -0.00391 0.00576 -1.01555 D13 1.02912 -0.00001 0.00920 -0.00348 0.00572 1.03484 D14 -0.00131 0.00001 0.01090 -0.00454 0.00636 0.00504 D15 2.11688 -0.00003 0.01057 -0.00530 0.00527 2.12216 D16 -2.11587 -0.00002 0.01009 -0.00486 0.00523 -2.11064 D17 1.93301 0.00014 0.07400 0.00451 0.07851 2.01151 D18 -2.26384 0.00011 0.07362 0.00437 0.07799 -2.18584 D19 -0.21645 0.00013 0.07546 0.00414 0.07960 -0.13685 D20 -1.18591 0.00009 0.07034 0.00116 0.07150 -1.11441 D21 0.90043 0.00007 0.06996 0.00103 0.07099 0.97142 D22 2.94782 0.00009 0.07179 0.00080 0.07259 3.02041 D23 3.12476 -0.00000 0.00422 0.00101 0.00523 3.13000 D24 -1.04432 -0.00002 0.00449 0.00050 0.00499 -1.03933 D25 0.96315 0.00004 0.00326 0.00292 0.00618 0.96933 D26 1.02389 -0.00002 0.00399 0.00081 0.00479 1.02869 D27 3.13799 -0.00004 0.00426 0.00029 0.00455 -3.14064 D28 -1.13772 0.00002 0.00303 0.00271 0.00574 -1.13198 D29 -0.99065 0.00001 0.00404 0.00119 0.00524 -0.98541 D30 1.12345 -0.00001 0.00432 0.00068 0.00500 1.12844 D31 3.13092 0.00005 0.00308 0.00310 0.00618 3.13710 D32 -1.68841 0.00005 0.02531 0.00164 0.02694 -1.66148 D33 1.43417 0.00001 0.02240 -0.00305 0.01936 1.45353 D34 2.49115 0.00004 0.02658 0.00063 0.02721 2.51836 D35 -0.66945 -0.00001 0.02367 -0.00405 0.01963 -0.64982 D36 0.44797 0.00005 0.02620 0.00058 0.02676 0.47474 D37 -2.71263 0.00000 0.02329 -0.00411 0.01919 -2.69344 D38 -0.01652 0.00001 0.00024 -0.00208 -0.00185 -0.01837 D39 3.12086 -0.00004 0.00006 -0.00429 -0.00423 3.11663 D40 -3.13832 0.00006 0.00329 0.00281 0.00610 -3.13221 D41 -0.00093 0.00002 0.00311 0.00061 0.00372 0.00279 D42 -3.09158 0.00005 -0.01216 0.01064 -0.00151 -3.09309 D43 -0.97785 0.00006 -0.01272 0.01081 -0.00191 -0.97976 D44 1.08120 0.00004 -0.01380 0.01102 -0.00278 1.07843 D45 0.03182 -0.00000 -0.01498 0.00614 -0.00884 0.02298 D46 2.14556 0.00001 -0.01554 0.00631 -0.00924 2.13632 D47 -2.07857 -0.00001 -0.01662 0.00652 -0.01011 -2.08868 D48 3.11598 0.00001 -0.00451 0.00237 -0.00214 3.11383 D49 -0.02192 -0.00001 -0.00370 0.00110 -0.00259 -0.02451 D50 -0.02148 0.00005 -0.00433 0.00453 0.00020 -0.02128 D51 3.12381 0.00004 -0.00352 0.00327 -0.00025 3.12357 D52 -3.14083 -0.00004 0.00047 -0.00156 -0.00109 3.14127 D53 -0.00028 -0.00003 0.00043 -0.00119 -0.00075 -0.00103 D54 -0.00284 -0.00002 -0.00033 -0.00032 -0.00065 -0.00349 D55 3.13771 -0.00001 -0.00036 0.00005 -0.00031 3.13740 D56 -3.13709 -0.00006 0.00061 -0.00116 -0.00055 -3.13764 D57 0.00204 0.00007 -0.00003 0.00064 0.00061 0.00265 D58 0.00552 -0.00007 0.00064 -0.00152 -0.00088 0.00464 D59 -3.13853 0.00006 0.00000 0.00028 0.00028 -3.13825 D60 3.12851 0.00005 0.00735 0.00115 0.00850 3.13701 D61 -1.04572 0.00010 0.00824 0.00151 0.00975 -1.03596 D62 1.01598 0.00008 0.00812 0.00134 0.00945 1.02543 D63 -0.01065 -0.00008 0.00799 -0.00063 0.00735 -0.00330 D64 2.09831 -0.00003 0.00887 -0.00027 0.00860 2.10691 D65 -2.12319 -0.00005 0.00875 -0.00044 0.00831 -2.11488 Item Value Threshold Converged? Maximum Force 0.000603 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.362967 0.001800 NO RMS Displacement 0.076993 0.001200 NO Predicted change in Energy=-2.953824D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133244 -0.058354 -0.021917 2 6 0 -0.056748 0.048520 1.483291 3 6 0 1.066177 -0.288511 2.136724 4 6 0 1.338169 -0.261603 3.616126 5 6 0 1.586460 -1.686745 4.187491 6 6 0 1.878064 -1.684204 5.670579 7 6 0 3.126884 -1.680031 6.197872 8 6 0 4.367547 -1.698711 5.458697 9 6 0 5.598139 -1.663036 6.017858 10 6 0 6.821684 -1.686258 5.184306 11 6 0 8.147753 -1.647249 5.927728 12 1 0 8.973130 -1.673529 5.213822 13 1 0 8.219446 -0.737521 6.537819 14 1 0 8.229296 -2.499272 6.614889 15 8 0 6.780564 -1.735603 3.960594 16 1 0 5.716351 -1.615526 7.099570 17 1 0 4.336025 -1.741515 4.371873 18 1 0 3.220605 -1.654448 7.283788 19 6 0 0.671611 -1.650500 6.573491 20 1 0 0.949744 -1.601166 7.630390 21 1 0 0.030922 -0.786449 6.349724 22 1 0 0.048714 -2.543201 6.422611 23 1 0 0.692587 -2.294384 3.994846 24 1 0 2.402617 -2.151782 3.625118 25 1 0 2.236287 0.341155 3.811073 26 1 0 0.520505 0.215635 4.165843 27 1 0 1.904586 -0.646196 1.535701 28 6 0 -1.320036 0.556353 2.134920 29 1 0 -1.247605 0.636957 3.222045 30 1 0 -1.587120 1.547250 1.742219 31 1 0 -2.166265 -0.105570 1.903357 32 1 0 0.800215 -0.432618 -0.453542 33 1 0 -0.945442 -0.731872 -0.330330 34 1 0 -0.351098 0.918091 -0.477262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510935 0.000000 3 C 2.480184 1.342210 0.000000 4 C 3.929595 2.567285 1.504438 0.000000 5 C 4.829923 3.608875 2.536020 1.555357 0.000000 6 C 6.252460 4.927394 3.885261 2.556572 1.511486 7 C 7.207221 5.945643 4.761907 3.446281 2.532702 8 C 7.279081 6.199279 4.891136 3.825896 3.057867 9 C 8.479542 7.447783 6.123005 5.087207 4.409577 10 C 8.838883 8.001238 6.660879 5.878586 5.329279 11 C 10.319776 9.483802 8.146569 7.323521 6.788265 12 H 10.627690 9.920737 8.596901 7.927092 7.457642 13 H 10.642314 9.729415 8.410738 7.490979 7.100815 14 H 10.951591 10.073881 8.732222 7.841389 7.118970 15 O 8.153177 7.487922 6.170478 5.648982 5.199287 16 H 9.346556 8.224373 6.929280 5.756385 5.053837 17 H 6.489437 5.553791 4.218888 3.427599 2.756285 18 H 8.195678 6.876547 5.744528 4.351474 3.501218 19 C 6.832431 5.415469 4.657853 3.334568 2.555632 20 H 7.881049 6.443704 5.649512 4.249661 3.502326 21 H 6.415207 4.938322 4.366814 3.075210 2.811669 22 H 6.909378 5.578980 4.948503 3.839889 2.844986 23 H 4.670782 3.515481 2.759658 2.166195 1.097883 24 H 4.910590 3.934111 2.733709 2.169310 1.094822 25 H 4.523947 3.280582 2.137541 1.099063 2.162486 26 H 4.247327 2.749042 2.160844 1.094770 2.180775 27 H 2.631441 2.081396 1.091831 2.190184 2.866345 28 C 2.537377 1.509440 2.531366 3.151044 4.206216 29 H 3.499792 2.188072 2.718087 2.765671 3.789934 30 H 2.793546 2.157609 3.250484 3.916733 5.148757 31 H 2.800372 2.156446 3.246015 3.903714 4.669082 32 H 1.094404 2.171913 2.607869 4.108630 4.871366 33 H 1.099277 2.165181 3.213959 4.583725 5.266214 34 H 1.099202 2.164848 3.208969 4.582699 5.683241 6 7 8 9 10 6 C 0.000000 7 C 1.355584 0.000000 8 C 2.498526 1.444289 0.000000 9 C 3.736309 2.477860 1.352142 0.000000 10 C 4.967479 3.831305 2.469460 1.480680 0.000000 11 C 6.275069 5.028238 3.809540 2.551256 1.520742 12 H 7.109761 5.928489 4.612157 3.469460 2.151686 13 H 6.470042 5.190190 4.114064 2.828108 2.164680 14 H 6.472573 5.184560 4.109839 2.824664 2.165394 15 O 5.192418 4.284609 2.840480 2.373970 1.225397 16 H 4.096239 2.742728 2.125713 1.089188 2.212464 17 H 2.780557 2.190907 1.088123 2.075658 2.615646 18 H 2.098986 1.090253 2.156013 2.693570 4.168526 19 C 1.507287 2.484015 3.860704 4.957777 6.305118 20 H 2.170145 2.607349 4.050573 4.920534 6.361623 21 H 2.163131 3.225915 4.520228 5.645568 6.948547 22 H 2.156374 3.204794 4.504955 5.633350 6.938363 23 H 2.141438 3.340143 4.000377 5.343745 6.272995 24 H 2.162798 2.714070 2.725479 4.021870 4.709133 25 H 2.772755 3.251947 3.379051 4.493186 5.198273 26 H 2.777875 3.809975 4.487308 5.722039 6.660280 27 H 4.263259 4.929367 4.750143 5.896272 6.210628 28 C 5.267716 6.425269 6.962859 8.237963 8.978623 29 H 4.599230 5.775823 6.479806 7.744078 8.623295 30 H 6.154821 7.245000 7.733469 8.956281 9.644249 31 H 5.748099 6.995656 7.607184 8.924168 9.697754 32 H 6.342956 7.156168 7.020215 8.149419 8.343563 33 H 6.700002 7.752435 7.916783 9.164333 9.573417 34 H 7.038257 7.962664 8.021776 9.178356 9.501832 11 12 13 14 15 11 C 0.000000 12 H 1.091604 0.000000 13 H 1.097705 1.788048 0.000000 14 H 1.097626 1.788332 1.763464 0.000000 15 O 2.397212 2.526218 3.115869 3.118862 0.000000 16 H 2.699247 3.763777 2.711446 2.707547 3.316645 17 H 4.118111 4.713411 4.558540 4.556630 2.478902 18 H 5.110356 6.113646 5.136696 5.123294 4.870679 19 C 7.503980 8.412160 7.602935 7.605309 6.644831 20 H 7.396791 8.379723 7.401903 7.404709 6.890860 21 H 8.173249 9.057608 8.190830 8.379582 7.222638 22 H 8.163460 9.047801 8.368669 8.182959 7.213291 23 H 7.728798 8.392780 8.095934 7.981766 6.113663 24 H 6.209924 6.776750 6.657287 6.558176 4.410462 25 H 6.586304 7.170195 6.663098 7.200386 4.998573 26 H 8.046707 8.724338 8.112243 8.531941 6.560321 27 H 7.698645 8.034196 8.056488 8.320697 5.553564 28 C 10.434571 10.972751 10.585904 10.981653 8.614283 29 H 10.040471 10.666252 10.124653 10.543195 8.403927 30 H 11.067569 11.573432 11.152879 11.682435 9.258319 31 H 11.178162 11.726201 11.390373 11.661734 9.323893 32 H 9.807255 10.022745 10.198877 10.460642 7.546320 33 H 11.076434 11.401859 11.452802 11.641975 8.894418 34 H 10.946933 11.227029 11.198512 11.644748 8.808931 16 17 18 19 20 16 H 0.000000 17 H 3.059657 0.000000 18 H 2.502839 3.119454 0.000000 19 C 5.072217 4.275902 2.646111 0.000000 20 H 4.796094 4.701546 2.297777 1.093996 0.000000 21 H 5.794285 4.833007 3.435108 1.098698 1.774289 22 H 5.782817 4.819675 3.404761 1.098945 1.777080 23 H 5.944608 3.704384 4.197324 2.657900 3.709968 24 H 4.831171 2.112825 3.781839 3.455513 4.296071 25 H 5.172393 3.010134 4.124446 3.747780 4.473811 26 H 6.241532 4.293144 4.528723 3.049928 3.935493 27 H 6.813647 3.893005 5.982389 5.282819 6.242509 28 C 8.881190 6.501937 7.212205 5.342075 6.325107 29 H 8.282847 6.177067 6.458575 4.488657 5.410272 30 H 9.594012 7.267373 8.004629 6.218413 7.142742 31 H 9.561183 7.144905 7.769583 5.678952 6.689187 32 H 9.089398 6.123708 8.198624 7.132950 8.169322 33 H 10.018170 7.143107 8.728223 7.149928 8.229244 34 H 10.032026 7.249603 8.922383 7.573422 8.589114 21 22 23 24 25 21 H 0.000000 22 H 1.758353 0.000000 23 H 2.873520 2.523990 0.000000 24 H 3.861677 3.676961 1.755345 0.000000 25 H 3.546812 4.463756 3.059877 2.505390 0.000000 26 H 2.452183 3.595381 2.521715 3.072360 1.756567 27 H 5.167697 5.561005 3.198884 2.623068 2.502440 28 C 4.625233 5.464888 3.954323 4.838680 3.937415 29 H 3.666482 4.694408 3.599211 4.611252 3.545695 30 H 5.412330 6.427583 5.002954 5.757270 4.511460 31 H 5.006137 5.592122 4.163924 5.293971 4.818860 32 H 6.855760 7.231930 4.823476 4.707301 4.565958 33 H 6.751250 7.061973 4.881775 5.373193 5.331604 34 H 7.046924 7.729725 5.604376 5.816923 5.041552 26 27 28 29 30 26 H 0.000000 27 H 3.094524 0.000000 28 C 2.761942 3.493332 0.000000 29 H 2.048042 3.798228 1.092513 0.000000 30 H 3.476958 4.128664 1.098830 1.770252 0.000000 31 H 3.527144 4.123018 1.099030 1.770373 1.758747 32 H 4.673028 2.285244 3.489078 4.341370 3.800081 33 H 4.823104 3.407648 2.806653 3.818947 3.146682 34 H 4.776145 3.403987 2.809482 3.816757 2.617191 31 32 33 34 31 H 0.000000 32 H 3.802886 0.000000 33 H 2.621454 1.775402 0.000000 34 H 3.163868 1.774965 1.759890 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 4.668434 -2.214641 -0.385998 2 6 0 3.916331 -1.002197 0.111238 3 6 0 2.575738 -0.960527 0.060244 4 6 0 1.651520 0.145165 0.492214 5 6 0 0.871313 0.752880 -0.708243 6 6 0 -0.076549 1.856042 -0.296925 7 6 0 -1.394191 1.667265 -0.040431 8 6 0 -2.113146 0.418029 -0.132543 9 6 0 -3.423582 0.259824 0.160745 10 6 0 -4.084369 -1.059570 0.038381 11 6 0 -5.562710 -1.111279 0.391215 12 1 0 -5.939279 -2.127367 0.259453 13 1 0 -5.721050 -0.793342 1.429868 14 1 0 -6.134585 -0.422462 -0.243822 15 8 0 -3.483117 -2.062573 -0.327786 16 1 0 -4.024403 1.104258 0.495821 17 1 0 -1.583221 -0.475489 -0.456299 18 1 0 -1.980594 2.531530 0.272347 19 6 0 0.539118 3.223447 -0.145034 20 1 0 -0.186678 3.965568 0.200370 21 1 0 1.374420 3.206915 0.568503 22 1 0 0.957095 3.569359 -1.100713 23 1 0 1.600846 1.150598 -1.425841 24 1 0 0.339429 -0.053259 -1.223872 25 1 0 0.916243 -0.251901 1.206109 26 1 0 2.193211 0.939237 1.016182 27 1 0 2.065461 -1.829497 -0.359998 28 6 0 4.798303 0.098331 0.649172 29 1 0 4.241092 0.964698 1.013188 30 1 0 5.419564 -0.272486 1.476188 31 1 0 5.493973 0.448641 -0.126194 32 1 0 3.993451 -2.985928 -0.769709 33 1 0 5.368709 -1.944380 -1.189107 34 1 0 5.273987 -2.660720 0.415604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0026278 0.2336924 0.1949727 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 811.7459424035 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 250 RedAO= T EigKep= 1.65D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513763/Gau-15615.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999992 -0.003862 0.000163 -0.000931 Ang= -0.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.620561012 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0099 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 -0.000022050 -0.000016691 0.000046580 2 6 0.000006653 0.000044695 -0.000147385 3 6 0.000021655 -0.000062107 -0.000078917 4 6 0.000133363 -0.000144329 0.000148860 5 6 -0.000210093 0.000163891 -0.000541385 6 6 0.000040959 0.000215010 0.000654576 7 6 -0.000085417 -0.000049772 -0.000315137 8 6 -0.000187900 -0.000085441 -0.000042288 9 6 -0.000012130 0.000043799 0.000089016 10 6 0.000036346 -0.000212415 0.000036298 11 6 -0.000012238 0.000114027 -0.000020925 12 1 -0.000017089 -0.000004282 -0.000005669 13 1 0.000024483 -0.000003668 0.000023609 14 1 -0.000008798 -0.000020704 0.000000915 15 8 -0.000012262 0.000069931 -0.000009582 16 1 -0.000005820 0.000002822 -0.000003105 17 1 0.000091930 0.000026051 -0.000031056 18 1 0.000056870 0.000019726 0.000105051 19 6 0.000225609 -0.000046245 -0.000248440 20 1 -0.000000466 0.000020922 0.000082974 21 1 -0.000026706 -0.000043046 -0.000028649 22 1 -0.000033305 -0.000048110 0.000068620 23 1 0.000037940 -0.000046905 0.000055422 24 1 0.000033259 0.000030746 0.000059736 25 1 -0.000015948 0.000027065 0.000063005 26 1 0.000000563 0.000025950 0.000007622 27 1 -0.000027330 -0.000003700 -0.000026572 28 6 -0.000038724 -0.000099767 0.000061863 29 1 0.000005974 -0.000000560 -0.000013661 30 1 0.000016026 0.000036846 0.000025848 31 1 -0.000026943 0.000047056 -0.000023343 32 1 0.000009667 -0.000002253 0.000005459 33 1 0.000002345 -0.000008283 0.000007472 34 1 -0.000000420 0.000009742 -0.000006814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654576 RMS 0.000115895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362513 RMS 0.000064285 Search for a local minimum. Step number 7 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -3.01D-05 DEPred=-2.95D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 1.1495D+00 5.9112D-01 Trust test= 1.02D+00 RLast= 1.97D-01 DXMaxT set to 6.83D-01 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00123 0.00239 0.00504 0.00579 0.00635 Eigenvalues --- 0.00640 0.00696 0.01026 0.01245 0.01261 Eigenvalues --- 0.01482 0.01563 0.01898 0.02085 0.02115 Eigenvalues --- 0.02697 0.02726 0.02859 0.03695 0.04033 Eigenvalues --- 0.04096 0.05440 0.05453 0.06815 0.06982 Eigenvalues --- 0.06998 0.07182 0.07225 0.07255 0.07263 Eigenvalues --- 0.07270 0.09193 0.09466 0.12794 0.12855 Eigenvalues --- 0.15457 0.15989 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16025 0.16057 0.16067 0.16097 Eigenvalues --- 0.16529 0.19994 0.21841 0.21931 0.21957 Eigenvalues --- 0.22026 0.22625 0.24454 0.24989 0.25000 Eigenvalues --- 0.25003 0.25079 0.27167 0.28124 0.30396 Eigenvalues --- 0.31351 0.31376 0.31587 0.31606 0.33561 Eigenvalues --- 0.33806 0.33817 0.33829 0.33854 0.33858 Eigenvalues --- 0.33882 0.33953 0.33988 0.34002 0.34046 Eigenvalues --- 0.34276 0.34346 0.34566 0.34613 0.34687 Eigenvalues --- 0.34702 0.34734 0.34767 0.34933 0.35435 Eigenvalues --- 0.36853 0.39754 0.54685 0.56767 0.59959 Eigenvalues --- 0.92558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-6.32311216D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26179 -0.13629 -0.76661 0.21337 0.42774 Iteration 1 RMS(Cart)= 0.01029645 RMS(Int)= 0.00004249 Iteration 2 RMS(Cart)= 0.00003635 RMS(Int)= 0.00003795 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85525 -0.00005 0.00007 -0.00023 -0.00016 2.85510 R2 2.06812 0.00001 -0.00001 0.00002 0.00001 2.06814 R3 2.07733 0.00000 0.00006 -0.00005 0.00001 2.07735 R4 2.07719 0.00001 0.00003 0.00001 0.00004 2.07723 R5 2.53641 0.00006 -0.00005 0.00008 0.00003 2.53644 R6 2.85243 0.00005 -0.00006 0.00022 0.00016 2.85259 R7 2.84298 0.00016 -0.00043 0.00106 0.00063 2.84361 R8 2.06326 -0.00001 0.00008 -0.00008 -0.00000 2.06326 R9 2.93920 -0.00017 0.00039 -0.00122 -0.00083 2.93837 R10 2.07693 0.00001 0.00023 -0.00022 0.00001 2.07694 R11 2.06881 0.00001 0.00021 -0.00005 0.00016 2.06897 R12 2.85629 0.00036 0.00189 -0.00016 0.00173 2.85802 R13 2.07470 -0.00001 0.00004 -0.00015 -0.00011 2.07459 R14 2.06891 -0.00002 0.00009 -0.00015 -0.00005 2.06886 R15 2.56168 -0.00019 -0.00184 0.00150 -0.00034 2.56134 R16 2.84836 -0.00021 -0.00223 0.00142 -0.00081 2.84755 R17 2.72931 -0.00011 -0.00130 0.00106 -0.00024 2.72907 R18 2.06028 0.00011 0.00098 -0.00052 0.00046 2.06074 R19 2.55518 0.00004 0.00009 0.00009 0.00018 2.55536 R20 2.05625 0.00003 0.00056 -0.00051 0.00005 2.05631 R21 2.79808 -0.00000 0.00005 0.00007 0.00012 2.79820 R22 2.05827 -0.00000 0.00002 -0.00007 -0.00005 2.05822 R23 2.87379 -0.00001 -0.00019 0.00026 0.00007 2.87386 R24 2.31567 0.00001 0.00005 0.00001 0.00007 2.31573 R25 2.06283 -0.00001 -0.00005 0.00001 -0.00003 2.06280 R26 2.07436 0.00001 0.00004 -0.00002 0.00002 2.07438 R27 2.07421 0.00002 0.00003 0.00005 0.00008 2.07429 R28 2.06735 0.00008 0.00036 -0.00010 0.00026 2.06761 R29 2.07624 -0.00001 0.00000 0.00001 0.00001 2.07625 R30 2.07671 0.00005 -0.00001 0.00017 0.00016 2.07687 R31 2.06455 -0.00001 0.00002 -0.00001 0.00001 2.06456 R32 2.07649 0.00002 0.00004 0.00003 0.00008 2.07657 R33 2.07687 -0.00000 0.00003 -0.00005 -0.00002 2.07684 A1 1.95401 -0.00001 0.00004 -0.00014 -0.00010 1.95391 A2 1.93932 -0.00001 -0.00004 0.00001 -0.00003 1.93929 A3 1.93894 0.00001 0.00001 0.00004 0.00006 1.93899 A4 1.88600 0.00001 0.00006 -0.00005 0.00001 1.88601 A5 1.88542 0.00000 0.00002 -0.00002 0.00000 1.88542 A6 1.85627 0.00001 -0.00010 0.00017 0.00007 1.85634 A7 2.10550 0.00004 -0.00003 0.00037 0.00035 2.10584 A8 1.99489 0.00004 0.00007 0.00029 0.00036 1.99525 A9 2.18280 -0.00008 -0.00005 -0.00066 -0.00071 2.18209 A10 2.24656 -0.00009 0.00021 -0.00096 -0.00075 2.24582 A11 2.04509 0.00001 -0.00007 0.00007 0.00000 2.04509 A12 1.99143 0.00008 -0.00012 0.00089 0.00076 1.99220 A13 1.95380 0.00001 -0.00009 0.00035 0.00026 1.95406 A14 1.90919 0.00005 0.00023 0.00069 0.00092 1.91011 A15 1.94608 -0.00003 -0.00009 -0.00042 -0.00051 1.94558 A16 1.88274 -0.00002 0.00080 -0.00087 -0.00006 1.88267 A17 1.91155 0.00001 -0.00064 0.00056 -0.00008 1.91147 A18 1.85687 -0.00002 -0.00018 -0.00037 -0.00055 1.85632 A19 1.97111 -0.00001 -0.00040 0.00025 -0.00015 1.97096 A20 1.88883 0.00007 0.00087 0.00013 0.00100 1.88983 A21 1.89600 0.00001 0.00001 0.00004 0.00005 1.89605 A22 1.90729 -0.00005 0.00075 -0.00133 -0.00057 1.90672 A23 1.94004 -0.00002 -0.00165 0.00095 -0.00069 1.93935 A24 1.85639 0.00001 0.00052 -0.00008 0.00044 1.85683 A25 2.16447 0.00002 -0.00236 0.00209 -0.00026 2.16420 A26 2.01905 -0.00001 -0.00028 0.00006 -0.00021 2.01885 A27 2.09936 -0.00001 0.00263 -0.00208 0.00055 2.09992 A28 2.20464 0.00025 0.00108 0.00097 0.00206 2.20669 A29 2.05635 -0.00007 -0.00056 -0.00007 -0.00063 2.05571 A30 2.02219 -0.00017 -0.00052 -0.00090 -0.00142 2.02077 A31 2.17707 -0.00026 -0.00159 0.00001 -0.00157 2.17549 A32 2.07922 0.00022 0.00134 0.00042 0.00176 2.08098 A33 2.02689 0.00003 0.00025 -0.00044 -0.00019 2.02671 A34 2.11629 0.00001 -0.00037 0.00053 0.00016 2.11645 A35 2.10671 -0.00001 0.00034 -0.00047 -0.00013 2.10657 A36 2.06019 -0.00000 0.00003 -0.00005 -0.00003 2.06016 A37 2.03192 0.00003 -0.00015 0.00017 0.00029 2.03221 A38 2.13540 -0.00003 -0.00022 -0.00027 -0.00022 2.13518 A39 2.11586 0.00000 -0.00045 0.00010 -0.00007 2.11579 A40 1.91665 -0.00003 -0.00014 -0.00005 -0.00019 1.91645 A41 1.92827 0.00006 0.00013 0.00026 0.00039 1.92866 A42 1.92934 -0.00003 -0.00022 0.00010 -0.00012 1.92922 A43 1.91140 -0.00000 0.00023 -0.00016 0.00008 1.91147 A44 1.91195 0.00001 0.00014 -0.00022 -0.00008 1.91187 A45 1.86556 -0.00001 -0.00013 0.00006 -0.00007 1.86549 A46 1.95652 0.00002 0.00171 -0.00147 0.00024 1.95676 A47 1.94157 0.00000 -0.00236 0.00260 0.00023 1.94180 A48 1.93187 0.00006 -0.00013 0.00060 0.00047 1.93234 A49 1.88551 -0.00000 0.00024 -0.00031 -0.00007 1.88544 A50 1.88954 -0.00005 0.00031 -0.00089 -0.00058 1.88896 A51 1.85495 -0.00003 0.00023 -0.00059 -0.00036 1.85459 A52 1.98112 -0.00002 -0.00011 -0.00015 -0.00026 1.98087 A53 1.93107 -0.00001 -0.00017 -0.00002 -0.00019 1.93089 A54 1.92925 0.00006 0.00007 0.00050 0.00057 1.92982 A55 1.88095 -0.00001 -0.00010 -0.00028 -0.00038 1.88057 A56 1.88088 0.00000 0.00031 0.00002 0.00033 1.88121 A57 1.85529 -0.00002 0.00001 -0.00009 -0.00008 1.85521 D1 0.00690 -0.00000 -0.00003 -0.00033 -0.00036 0.00655 D2 -3.13839 0.00000 -0.00025 -0.00009 -0.00034 -3.13873 D3 2.11754 -0.00001 0.00005 -0.00048 -0.00043 2.11710 D4 -1.02776 -0.00001 -0.00017 -0.00024 -0.00042 -1.02817 D5 -2.10271 -0.00000 -0.00008 -0.00024 -0.00033 -2.10304 D6 1.03518 0.00000 -0.00031 -0.00000 -0.00031 1.03487 D7 -3.13448 -0.00002 -0.00104 0.00011 -0.00093 -3.13541 D8 -0.00896 -0.00000 0.00043 0.00019 0.00062 -0.00834 D9 0.01124 -0.00002 -0.00079 -0.00016 -0.00095 0.01029 D10 3.13675 -0.00001 0.00068 -0.00008 0.00060 3.13735 D11 -3.13266 -0.00001 -0.00170 -0.00369 -0.00540 -3.13806 D12 -1.01555 -0.00005 -0.00203 -0.00417 -0.00621 -1.02175 D13 1.03484 -0.00004 -0.00209 -0.00398 -0.00607 1.02877 D14 0.00504 -0.00000 -0.00194 -0.00344 -0.00538 -0.00033 D15 2.12216 -0.00004 -0.00227 -0.00392 -0.00619 2.11597 D16 -2.11064 -0.00004 -0.00232 -0.00373 -0.00605 -2.11669 D17 2.01151 0.00001 0.00311 0.00062 0.00373 2.01524 D18 -2.18584 0.00003 0.00421 0.00022 0.00443 -2.18141 D19 -0.13685 0.00001 0.00408 -0.00006 0.00402 -0.13283 D20 -1.11441 -0.00000 0.00168 0.00055 0.00222 -1.11219 D21 0.97142 0.00001 0.00278 0.00014 0.00292 0.97434 D22 3.02041 -0.00000 0.00265 -0.00013 0.00251 3.02293 D23 3.13000 0.00003 0.00381 0.00196 0.00577 3.13577 D24 -1.03933 0.00002 0.00511 0.00054 0.00565 -1.03368 D25 0.96933 0.00007 0.00620 0.00053 0.00673 0.97605 D26 1.02869 -0.00002 0.00305 0.00146 0.00451 1.03320 D27 -3.14064 -0.00004 0.00435 0.00004 0.00439 -3.13625 D28 -1.13198 0.00001 0.00543 0.00003 0.00547 -1.12651 D29 -0.98541 0.00001 0.00316 0.00208 0.00524 -0.98018 D30 1.12844 -0.00001 0.00446 0.00066 0.00512 1.13356 D31 3.13710 0.00004 0.00555 0.00065 0.00619 -3.13989 D32 -1.66148 -0.00001 -0.00141 -0.00032 -0.00173 -1.66321 D33 1.45353 0.00004 -0.00033 0.00261 0.00228 1.45581 D34 2.51836 -0.00006 -0.00278 0.00028 -0.00251 2.51584 D35 -0.64982 -0.00001 -0.00170 0.00320 0.00150 -0.64832 D36 0.47474 -0.00003 -0.00292 0.00063 -0.00229 0.47244 D37 -2.69344 0.00002 -0.00184 0.00355 0.00172 -2.69172 D38 -0.01837 -0.00002 -0.00120 0.00143 0.00022 -0.01814 D39 3.11663 0.00002 0.00015 0.00149 0.00164 3.11827 D40 -3.13221 -0.00007 -0.00229 -0.00166 -0.00396 -3.13617 D41 0.00279 -0.00004 -0.00094 -0.00160 -0.00254 0.00024 D42 -3.09309 0.00001 0.00365 0.00235 0.00601 -3.08709 D43 -0.97976 0.00002 0.00348 0.00276 0.00625 -0.97351 D44 1.07843 0.00002 0.00219 0.00406 0.00625 1.08468 D45 0.02298 0.00006 0.00462 0.00523 0.00985 0.03283 D46 2.13632 0.00007 0.00446 0.00564 0.01009 2.14641 D47 -2.08868 0.00007 0.00316 0.00694 0.01010 -2.07859 D48 3.11383 0.00004 0.00259 0.00006 0.00264 3.11648 D49 -0.02451 0.00004 0.00196 0.00107 0.00303 -0.02148 D50 -0.02128 0.00000 0.00126 -0.00000 0.00125 -0.02003 D51 3.12357 0.00001 0.00063 0.00101 0.00164 3.12520 D52 3.14127 0.00001 0.00031 0.00008 0.00039 -3.14153 D53 -0.00103 0.00000 0.00062 -0.00048 0.00014 -0.00089 D54 -0.00349 0.00000 0.00093 -0.00090 0.00003 -0.00346 D55 3.13740 -0.00000 0.00124 -0.00146 -0.00022 3.13717 D56 -3.13764 -0.00003 0.00074 -0.00177 -0.00103 -3.13867 D57 0.00265 0.00003 -0.00013 0.00093 0.00080 0.00345 D58 0.00464 -0.00003 0.00044 -0.00123 -0.00078 0.00385 D59 -3.13825 0.00003 -0.00043 0.00147 0.00104 -3.13721 D60 3.13701 0.00002 -0.00015 0.00188 0.00173 3.13874 D61 -1.03596 0.00004 0.00013 0.00182 0.00195 -1.03402 D62 1.02543 0.00004 -0.00009 0.00212 0.00203 1.02746 D63 -0.00330 -0.00004 0.00071 -0.00079 -0.00008 -0.00337 D64 2.10691 -0.00002 0.00100 -0.00085 0.00014 2.10705 D65 -2.11488 -0.00001 0.00077 -0.00055 0.00022 -2.11466 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.036731 0.001800 NO RMS Displacement 0.010287 0.001200 NO Predicted change in Energy=-2.253306D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148542 -0.060287 -0.022781 2 6 0 -0.063389 0.048325 1.481754 3 6 0 1.061526 -0.292278 2.129924 4 6 0 1.340612 -0.262862 3.608296 5 6 0 1.590512 -1.686585 4.181297 6 6 0 1.881422 -1.681684 5.665449 7 6 0 3.129907 -1.676976 6.193069 8 6 0 4.372212 -1.696895 5.456943 9 6 0 5.600701 -1.663443 6.021077 10 6 0 6.827711 -1.687206 5.192530 11 6 0 8.150979 -1.649372 5.941061 12 1 0 8.978910 -1.674207 5.230093 13 1 0 8.220508 -0.740989 6.553423 14 1 0 8.230070 -2.502898 6.626709 15 8 0 6.791322 -1.734207 3.968540 16 1 0 5.714519 -1.617146 7.103284 17 1 0 4.345162 -1.738381 4.369920 18 1 0 3.222602 -1.651201 7.279311 19 6 0 0.674488 -1.651635 6.567131 20 1 0 0.951317 -1.594272 7.624107 21 1 0 0.027395 -0.793756 6.338070 22 1 0 0.057947 -2.549703 6.421460 23 1 0 0.698086 -2.296498 3.989464 24 1 0 2.408271 -2.150785 3.620619 25 1 0 2.239604 0.339981 3.798937 26 1 0 0.525457 0.215869 4.160601 27 1 0 1.895586 -0.653675 1.525086 28 6 0 -1.320857 0.562154 2.140096 29 1 0 -1.243330 0.638647 3.227172 30 1 0 -1.582505 1.556410 1.752136 31 1 0 -2.172745 -0.092810 1.909555 32 1 0 0.781188 -0.438608 -0.458914 33 1 0 -0.964879 -0.731268 -0.325776 34 1 0 -0.365245 0.916345 -0.478328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510852 0.000000 3 C 2.480368 1.342225 0.000000 4 C 3.929801 2.567145 1.504771 0.000000 5 C 4.831504 3.610102 2.536149 1.554917 0.000000 6 C 6.253451 4.927324 3.886208 2.556836 1.512401 7 C 7.211013 5.947292 4.764948 3.447078 2.533190 8 C 7.289930 6.206647 4.899249 3.829431 3.060266 9 C 8.494241 7.457715 6.133944 5.092298 4.412135 10 C 8.860837 8.016806 6.676396 5.886153 5.333933 11 C 10.342856 9.499654 8.162525 7.331119 6.792487 12 H 10.654004 9.938829 8.614275 7.935094 7.462476 13 H 10.665403 9.745142 8.427319 7.499023 7.104786 14 H 10.971928 10.087653 8.746195 7.848134 7.122509 15 O 8.178898 7.506569 6.187910 5.657285 5.205378 16 H 9.358424 8.231622 6.938294 5.760216 5.054726 17 H 6.504245 5.564993 4.229783 3.432863 2.761586 18 H 8.198547 6.877339 5.747443 4.352668 3.501808 19 C 6.829107 5.412521 4.656871 3.335733 2.555880 20 H 7.876401 6.438653 5.647422 4.248640 3.502860 21 H 6.405417 4.929619 4.362270 3.075395 2.809297 22 H 6.911445 5.582576 4.951809 3.845616 2.848167 23 H 4.670710 3.516625 2.758057 2.166519 1.097825 24 H 4.917504 3.939534 2.736776 2.168940 1.094793 25 H 4.524266 3.279965 2.138509 1.099068 2.162056 26 H 4.246319 2.747914 2.160840 1.094853 2.180390 27 H 2.631817 2.081409 1.091830 2.191003 2.866258 28 C 2.537675 1.509523 2.530989 3.149552 4.207065 29 H 3.499895 2.187973 2.717156 2.763102 3.787839 30 H 2.796478 2.157578 3.248272 3.911482 5.146443 31 H 2.798638 2.156923 3.247901 3.906189 4.675793 32 H 1.094412 2.171775 2.608081 4.109262 4.872783 33 H 1.099285 2.165090 3.213953 4.583842 5.268431 34 H 1.099223 2.164832 3.209271 4.582681 5.684394 6 7 8 9 10 6 C 0.000000 7 C 1.355404 0.000000 8 C 2.499548 1.444160 0.000000 9 C 3.736287 2.476810 1.352239 0.000000 10 C 4.968848 3.830788 2.469713 1.480745 0.000000 11 C 6.275695 5.027468 3.809949 2.551572 1.520780 12 H 7.110831 5.927745 4.612336 3.469592 2.151566 13 H 6.469731 5.188463 4.114051 2.828022 2.165004 14 H 6.473310 5.184771 4.111090 2.825784 2.165371 15 O 5.195130 4.284596 2.840569 2.373919 1.225432 16 H 4.094406 2.740855 2.125697 1.089161 2.212484 17 H 2.784174 2.191914 1.088151 2.075647 2.615789 18 H 2.098629 1.090494 2.155160 2.690475 4.165664 19 C 1.506859 2.483878 3.861053 4.956399 6.304994 20 H 2.170041 2.607866 4.050883 4.918461 6.360283 21 H 2.162927 3.229037 4.524320 5.649653 6.953762 22 H 2.156402 3.201679 4.502272 5.627422 6.934253 23 H 2.141777 3.339676 4.001527 5.344515 6.276217 24 H 2.163090 2.713439 2.726750 4.023842 4.713519 25 H 2.774759 3.254631 3.383174 4.499843 5.205988 26 H 2.775592 3.807486 4.487392 5.722874 6.663705 27 H 4.266100 4.935662 4.762508 5.912820 6.232511 28 C 5.264742 6.422584 6.965329 8.241556 8.987554 29 H 4.592734 5.769216 6.477727 7.742498 8.626350 30 H 6.148013 7.237645 7.730992 8.954873 9.648268 31 H 5.750437 6.998299 7.615347 8.932970 9.712272 32 H 6.345358 7.162326 7.033925 8.168121 8.370081 33 H 6.700709 7.756093 7.928229 9.179233 9.596352 34 H 7.038697 7.965484 8.031186 9.191848 9.522379 11 12 13 14 15 11 C 0.000000 12 H 1.091587 0.000000 13 H 1.097716 1.788092 0.000000 14 H 1.097667 1.788302 1.763459 0.000000 15 O 2.397228 2.525996 3.116195 3.118772 0.000000 16 H 2.699656 3.764087 2.711085 2.709184 3.316599 17 H 4.118331 4.713346 4.558594 4.557421 2.478875 18 H 5.106840 6.110229 5.131712 5.121133 4.868660 19 C 7.502659 8.411397 7.600783 7.603619 6.646440 20 H 7.393971 8.377346 7.396999 7.402746 6.891183 21 H 8.178161 9.062694 8.196113 8.383815 7.228404 22 H 8.157116 9.042644 8.361595 8.174834 7.212502 23 H 7.731308 8.396336 8.098169 7.983010 6.119162 24 H 6.214062 6.781654 6.661154 6.561547 4.416529 25 H 6.594739 7.177981 6.672849 7.208601 5.004914 26 H 8.049705 8.727947 8.115109 8.534309 6.565116 27 H 7.721541 8.058663 8.080621 8.340975 5.577298 28 C 10.442886 10.983378 10.593077 10.988377 8.626930 29 H 10.042573 10.670294 10.125788 10.543788 8.410452 30 H 11.070901 11.579143 11.154796 11.684437 9.266153 31 H 11.191747 11.742495 11.401989 11.673843 9.342810 32 H 9.835622 10.054559 10.227795 10.485856 7.576453 33 H 11.100227 11.429600 11.475836 11.662881 8.922202 34 H 10.968935 11.252122 11.220848 11.664141 8.832695 16 17 18 19 20 16 H 0.000000 17 H 3.059594 0.000000 18 H 2.498358 3.119663 0.000000 19 C 5.068586 4.278915 2.645768 0.000000 20 H 4.791646 4.704113 2.298012 1.094132 0.000000 21 H 5.797145 4.838289 3.439548 1.098706 1.774359 22 H 5.773331 4.821542 3.399743 1.099030 1.776884 23 H 5.943231 3.709098 4.196747 2.657211 3.710509 24 H 4.831667 2.117328 3.781368 3.455009 4.296550 25 H 5.179198 3.013136 4.128449 3.752202 4.475817 26 H 6.240648 4.295702 4.526245 3.049781 3.931137 27 H 6.828530 3.907697 5.988918 5.282918 6.242950 28 C 8.881390 6.509097 7.207877 5.336750 6.315641 29 H 8.277953 6.179594 6.450410 4.480931 5.397725 30 H 9.589202 7.269503 7.995467 6.210454 7.129313 31 H 9.565947 7.158520 7.769983 5.677119 6.683581 32 H 9.105688 6.140762 8.204329 7.130787 8.166990 33 H 10.029460 7.159635 8.730328 7.144702 8.222969 34 H 10.043054 7.262301 8.924455 7.570604 8.584054 21 22 23 24 25 21 H 0.000000 22 H 1.758191 0.000000 23 H 2.867754 2.527547 0.000000 24 H 3.859358 3.678025 1.755566 0.000000 25 H 3.553367 4.470740 3.060000 2.502831 0.000000 26 H 2.451281 3.602559 2.524099 3.072071 1.756275 27 H 5.164744 5.562941 3.194689 2.625918 2.505215 28 C 4.612945 5.469445 3.958306 4.843385 3.934208 29 H 3.652973 4.697060 3.600731 4.611933 3.542167 30 H 5.398690 6.430694 5.005161 5.758543 4.503067 31 H 4.994366 5.600856 4.174199 5.305536 4.819325 32 H 6.847870 7.233211 4.821486 4.713973 4.567546 33 H 6.737608 7.062441 4.882284 5.382119 5.331936 34 H 7.038600 7.733023 5.604837 5.822460 5.041074 26 27 28 29 30 26 H 0.000000 27 H 3.095045 0.000000 28 C 2.758845 3.493133 0.000000 29 H 2.044172 3.797366 1.092518 0.000000 30 H 3.470052 4.127123 1.098871 1.770045 0.000000 31 H 3.527433 4.124767 1.099018 1.770581 1.758719 32 H 4.672650 2.285693 3.489265 4.341242 3.802089 33 H 4.821384 3.407927 2.807167 3.818068 3.151611 34 H 4.775319 3.404406 2.809767 3.818230 2.620376 31 32 33 34 31 H 0.000000 32 H 3.801965 0.000000 33 H 2.619785 1.775422 0.000000 34 H 3.160290 1.774988 1.759960 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 4.683078 -2.205498 -0.387694 2 6 0 3.923725 -0.998407 0.111292 3 6 0 2.583166 -0.961961 0.055261 4 6 0 1.653419 0.138666 0.489458 5 6 0 0.871563 0.746153 -0.709469 6 6 0 -0.076165 1.849979 -0.296263 7 6 0 -1.393588 1.661237 -0.039569 8 6 0 -2.115252 0.413725 -0.131835 9 6 0 -3.426742 0.260867 0.160021 10 6 0 -4.092545 -1.056190 0.038885 11 6 0 -5.571237 -1.102300 0.391185 12 1 0 -5.950738 -2.117603 0.261953 13 1 0 -5.729495 -0.780887 1.428793 14 1 0 -6.140612 -0.413586 -0.246277 15 8 0 -3.494317 -2.062160 -0.324203 16 1 0 -4.024637 1.108074 0.493236 17 1 0 -1.588426 -0.482391 -0.453555 18 1 0 -1.979577 2.526173 0.272969 19 6 0 0.539283 3.217454 -0.148414 20 1 0 -0.184080 3.958765 0.204187 21 1 0 1.381055 3.201221 0.557498 22 1 0 0.948438 3.565353 -1.107281 23 1 0 1.599109 1.144247 -1.428786 24 1 0 0.338081 -0.059807 -1.223665 25 1 0 0.919331 -0.262518 1.202281 26 1 0 2.191655 0.933682 1.015724 27 1 0 2.078024 -1.831551 -0.369872 28 6 0 4.798309 0.104177 0.657252 29 1 0 4.235528 0.968576 1.017374 30 1 0 5.413226 -0.265590 1.489519 31 1 0 5.499945 0.456992 -0.111558 32 1 0 4.012912 -2.978280 -0.776826 33 1 0 5.385052 -1.929020 -1.187206 34 1 0 5.287653 -2.651976 0.414452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0071160 0.2329001 0.1946104 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 811.5439926821 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 250 RedAO= T EigKep= 1.65D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513763/Gau-15615.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000233 0.000046 -0.000066 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.620566216 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0099 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 -0.000018236 -0.000017422 0.000031213 2 6 -0.000057596 -0.000013945 -0.000018182 3 6 0.000083491 0.000061177 0.000038887 4 6 -0.000020975 -0.000096674 0.000059408 5 6 0.000023750 0.000118838 -0.000039449 6 6 0.000052290 -0.000072105 -0.000063414 7 6 -0.000089136 -0.000043062 0.000085984 8 6 -0.000014830 0.000012374 -0.000045531 9 6 0.000023226 -0.000018440 -0.000010271 10 6 -0.000013786 0.000033952 -0.000019149 11 6 -0.000038749 0.000004408 0.000004670 12 1 -0.000003256 -0.000003083 -0.000006763 13 1 -0.000005595 -0.000006248 -0.000002319 14 1 0.000000345 -0.000005145 -0.000005422 15 8 0.000004032 -0.000018600 0.000041088 16 1 -0.000005526 -0.000001195 0.000014540 17 1 -0.000019210 0.000000837 -0.000021631 18 1 0.000017526 0.000023295 -0.000015628 19 6 0.000041133 0.000115155 -0.000000419 20 1 0.000002237 0.000012196 0.000008250 21 1 -0.000013151 -0.000041411 -0.000016583 22 1 0.000026825 -0.000041891 0.000004191 23 1 -0.000000006 -0.000025849 0.000018115 24 1 0.000027177 -0.000014960 0.000023801 25 1 -0.000001254 0.000028382 -0.000015436 26 1 0.000044524 -0.000001595 -0.000025045 27 1 -0.000009037 -0.000025357 0.000018453 28 6 -0.000026721 0.000005362 0.000003347 29 1 -0.000034820 -0.000017676 -0.000041930 30 1 -0.000001345 0.000026159 0.000008381 31 1 0.000012132 0.000020795 -0.000016368 32 1 0.000008264 0.000002808 -0.000000787 33 1 0.000007527 0.000001638 0.000004698 34 1 -0.000001253 -0.000002720 -0.000000698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118838 RMS 0.000034353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161346 RMS 0.000034369 Search for a local minimum. Step number 8 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -5.20D-06 DEPred=-2.25D-06 R= 2.31D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-02 DXNew= 1.1495D+00 9.8501D-02 Trust test= 2.31D+00 RLast= 3.28D-02 DXMaxT set to 6.83D-01 ITU= 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00121 0.00241 0.00392 0.00505 0.00584 Eigenvalues --- 0.00635 0.00650 0.01026 0.01256 0.01327 Eigenvalues --- 0.01458 0.01569 0.01899 0.02089 0.02134 Eigenvalues --- 0.02687 0.02713 0.02864 0.03754 0.04022 Eigenvalues --- 0.04155 0.05405 0.05445 0.06817 0.06983 Eigenvalues --- 0.06993 0.07182 0.07222 0.07252 0.07262 Eigenvalues --- 0.07269 0.09215 0.09302 0.12795 0.12852 Eigenvalues --- 0.15516 0.15848 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16053 0.16072 0.16248 Eigenvalues --- 0.16522 0.19986 0.21869 0.21942 0.21963 Eigenvalues --- 0.22328 0.22471 0.24377 0.24991 0.25000 Eigenvalues --- 0.25008 0.25886 0.26986 0.28229 0.30419 Eigenvalues --- 0.31319 0.31351 0.31591 0.31920 0.33153 Eigenvalues --- 0.33805 0.33816 0.33827 0.33845 0.33870 Eigenvalues --- 0.33887 0.33957 0.33993 0.33999 0.34046 Eigenvalues --- 0.34300 0.34346 0.34562 0.34654 0.34689 Eigenvalues --- 0.34713 0.34746 0.34775 0.34939 0.35308 Eigenvalues --- 0.36416 0.39747 0.54677 0.56937 0.59930 Eigenvalues --- 0.92592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-3.02095901D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34858 0.02832 -0.56169 0.07162 0.02709 RFO-DIIS coefs: 0.08608 Iteration 1 RMS(Cart)= 0.00408850 RMS(Int)= 0.00001040 Iteration 2 RMS(Cart)= 0.00001051 RMS(Int)= 0.00000567 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85510 -0.00003 0.00006 -0.00021 -0.00015 2.85495 R2 2.06814 0.00001 -0.00000 0.00002 0.00002 2.06816 R3 2.07735 -0.00001 0.00006 -0.00008 -0.00002 2.07733 R4 2.07723 -0.00000 0.00003 -0.00002 0.00001 2.07724 R5 2.53644 0.00011 -0.00024 0.00043 0.00019 2.53663 R6 2.85259 0.00003 -0.00007 0.00024 0.00016 2.85275 R7 2.84361 -0.00002 0.00016 -0.00000 0.00016 2.84376 R8 2.06326 -0.00001 0.00007 -0.00009 -0.00002 2.06324 R9 2.93837 -0.00004 -0.00042 -0.00003 -0.00046 2.93791 R10 2.07694 0.00001 0.00000 0.00006 0.00006 2.07700 R11 2.06897 -0.00005 0.00034 -0.00042 -0.00008 2.06889 R12 2.85802 -0.00006 0.00162 -0.00115 0.00047 2.85850 R13 2.07459 0.00001 -0.00016 0.00015 -0.00001 2.07458 R14 2.06886 0.00001 0.00008 -0.00009 -0.00000 2.06886 R15 2.56134 -0.00013 -0.00058 0.00033 -0.00025 2.56109 R16 2.84755 -0.00005 -0.00072 0.00029 -0.00043 2.84712 R17 2.72907 -0.00004 -0.00035 0.00022 -0.00013 2.72893 R18 2.06074 -0.00001 0.00058 -0.00047 0.00010 2.06084 R19 2.55536 -0.00003 0.00032 -0.00032 0.00000 2.55536 R20 2.05631 0.00002 0.00016 -0.00012 0.00005 2.05635 R21 2.79820 -0.00005 0.00037 -0.00048 -0.00011 2.79809 R22 2.05822 0.00001 -0.00009 0.00011 0.00002 2.05823 R23 2.87386 -0.00005 0.00025 -0.00037 -0.00012 2.87374 R24 2.31573 -0.00004 0.00011 -0.00013 -0.00002 2.31571 R25 2.06280 0.00000 -0.00001 -0.00000 -0.00001 2.06279 R26 2.07438 -0.00001 0.00003 -0.00004 -0.00001 2.07437 R27 2.07429 0.00000 0.00007 -0.00004 0.00003 2.07432 R28 2.06761 0.00001 0.00026 -0.00015 0.00011 2.06772 R29 2.07625 -0.00002 0.00016 -0.00022 -0.00005 2.07620 R30 2.07687 0.00002 0.00006 0.00004 0.00010 2.07697 R31 2.06456 -0.00005 0.00015 -0.00028 -0.00012 2.06444 R32 2.07657 0.00002 0.00006 0.00001 0.00008 2.07664 R33 2.07684 -0.00002 -0.00001 -0.00004 -0.00005 2.07679 A1 1.95391 -0.00000 0.00005 -0.00011 -0.00007 1.95385 A2 1.93929 -0.00000 0.00006 -0.00009 -0.00003 1.93926 A3 1.93899 0.00000 -0.00006 0.00010 0.00004 1.93903 A4 1.88601 0.00000 0.00001 0.00001 0.00003 1.88604 A5 1.88542 -0.00000 -0.00006 0.00005 -0.00001 1.88541 A6 1.85634 0.00000 -0.00001 0.00005 0.00004 1.85639 A7 2.10584 -0.00008 0.00042 -0.00062 -0.00020 2.10564 A8 1.99525 -0.00008 0.00045 -0.00063 -0.00018 1.99507 A9 2.18209 0.00016 -0.00087 0.00126 0.00038 2.18247 A10 2.24582 0.00013 -0.00075 0.00111 0.00036 2.24618 A11 2.04509 -0.00005 0.00007 -0.00028 -0.00021 2.04488 A12 1.99220 -0.00008 0.00070 -0.00085 -0.00015 1.99205 A13 1.95406 0.00001 0.00013 -0.00000 0.00012 1.95419 A14 1.91011 -0.00002 0.00045 -0.00036 0.00010 1.91021 A15 1.94558 0.00000 -0.00020 0.00013 -0.00007 1.94551 A16 1.88267 0.00001 -0.00006 0.00004 -0.00002 1.88265 A17 1.91147 0.00002 -0.00004 0.00023 0.00019 1.91166 A18 1.85632 -0.00001 -0.00030 -0.00004 -0.00034 1.85598 A19 1.97096 -0.00003 -0.00019 -0.00002 -0.00020 1.97076 A20 1.88983 0.00002 0.00091 -0.00038 0.00054 1.89037 A21 1.89605 0.00004 0.00008 0.00017 0.00025 1.89630 A22 1.90672 -0.00000 -0.00046 0.00020 -0.00026 1.90645 A23 1.93935 -0.00002 -0.00088 0.00042 -0.00045 1.93889 A24 1.85683 -0.00000 0.00063 -0.00044 0.00018 1.85701 A25 2.16420 -0.00005 -0.00058 0.00041 -0.00017 2.16403 A26 2.01885 0.00006 -0.00031 0.00040 0.00009 2.01894 A27 2.09992 -0.00001 0.00088 -0.00078 0.00010 2.10001 A28 2.20669 -0.00014 0.00189 -0.00171 0.00019 2.20688 A29 2.05571 0.00009 -0.00077 0.00093 0.00016 2.05587 A30 2.02077 0.00005 -0.00112 0.00078 -0.00034 2.02043 A31 2.17549 -0.00003 -0.00134 0.00069 -0.00065 2.17485 A32 2.08098 -0.00000 0.00154 -0.00098 0.00056 2.08154 A33 2.02671 0.00004 -0.00020 0.00029 0.00009 2.02679 A34 2.11645 -0.00001 0.00020 -0.00019 0.00001 2.11646 A35 2.10657 -0.00000 -0.00009 0.00003 -0.00007 2.10651 A36 2.06016 0.00001 -0.00011 0.00017 0.00006 2.06022 A37 2.03221 -0.00002 0.00037 -0.00040 0.00001 2.03222 A38 2.13518 0.00001 -0.00025 0.00019 -0.00002 2.13516 A39 2.11579 0.00001 -0.00023 0.00021 0.00002 2.11581 A40 1.91645 -0.00001 0.00004 -0.00018 -0.00014 1.91631 A41 1.92866 -0.00000 0.00032 -0.00014 0.00018 1.92884 A42 1.92922 -0.00000 -0.00014 0.00004 -0.00010 1.92912 A43 1.91147 0.00001 0.00001 0.00009 0.00010 1.91157 A44 1.91187 0.00000 -0.00010 0.00004 -0.00005 1.91181 A45 1.86549 0.00000 -0.00014 0.00017 0.00002 1.86551 A46 1.95676 0.00001 0.00031 -0.00019 0.00012 1.95688 A47 1.94180 0.00002 0.00019 0.00005 0.00025 1.94205 A48 1.93234 -0.00005 0.00040 -0.00058 -0.00017 1.93217 A49 1.88544 0.00001 -0.00018 0.00033 0.00015 1.88559 A50 1.88896 0.00001 -0.00040 0.00014 -0.00026 1.88870 A51 1.85459 0.00001 -0.00040 0.00030 -0.00010 1.85450 A52 1.98087 0.00004 -0.00030 0.00046 0.00016 1.98103 A53 1.93089 0.00000 -0.00007 0.00001 -0.00007 1.93082 A54 1.92982 -0.00002 0.00019 -0.00008 0.00012 1.92994 A55 1.88057 -0.00001 -0.00025 0.00006 -0.00019 1.88038 A56 1.88121 -0.00001 0.00037 -0.00030 0.00007 1.88128 A57 1.85521 -0.00000 0.00009 -0.00020 -0.00011 1.85510 D1 0.00655 -0.00000 0.00005 -0.00048 -0.00042 0.00612 D2 -3.13873 -0.00001 -0.00041 -0.00011 -0.00052 -3.13925 D3 2.11710 -0.00000 0.00015 -0.00060 -0.00045 2.11665 D4 -1.02817 -0.00000 -0.00031 -0.00024 -0.00055 -1.02873 D5 -2.10304 -0.00000 0.00014 -0.00053 -0.00039 -2.10343 D6 1.03487 -0.00000 -0.00032 -0.00017 -0.00049 1.03438 D7 -3.13541 0.00000 -0.00070 0.00031 -0.00038 -3.13579 D8 -0.00834 -0.00001 0.00129 -0.00149 -0.00021 -0.00855 D9 0.01029 0.00000 -0.00019 -0.00008 -0.00027 0.01002 D10 3.13735 -0.00001 0.00180 -0.00189 -0.00009 3.13726 D11 -3.13806 -0.00002 -0.00296 -0.00162 -0.00458 3.14055 D12 -1.02175 -0.00001 -0.00355 -0.00121 -0.00476 -1.02651 D13 1.02877 -0.00002 -0.00337 -0.00149 -0.00487 1.02391 D14 -0.00033 -0.00003 -0.00345 -0.00124 -0.00469 -0.00502 D15 2.11597 -0.00001 -0.00404 -0.00083 -0.00487 2.11110 D16 -2.11669 -0.00003 -0.00385 -0.00112 -0.00497 -2.12166 D17 2.01524 0.00001 0.00477 -0.00012 0.00465 2.01989 D18 -2.18141 0.00001 0.00508 -0.00032 0.00476 -2.17665 D19 -0.13283 -0.00001 0.00488 -0.00052 0.00436 -0.12847 D20 -1.11219 0.00002 0.00285 0.00164 0.00448 -1.10771 D21 0.97434 0.00002 0.00315 0.00144 0.00459 0.97893 D22 3.02293 -0.00000 0.00296 0.00124 0.00419 3.02712 D23 3.13577 -0.00002 0.00289 -0.00142 0.00147 3.13724 D24 -1.03368 -0.00002 0.00282 -0.00144 0.00138 -1.03230 D25 0.97605 0.00000 0.00408 -0.00207 0.00201 0.97807 D26 1.03320 0.00000 0.00229 -0.00099 0.00130 1.03449 D27 -3.13625 -0.00001 0.00222 -0.00101 0.00121 -3.13504 D28 -1.12651 0.00002 0.00348 -0.00165 0.00184 -1.12468 D29 -0.98018 -0.00000 0.00270 -0.00109 0.00161 -0.97856 D30 1.13356 -0.00001 0.00263 -0.00110 0.00152 1.13509 D31 -3.13989 0.00002 0.00389 -0.00174 0.00215 -3.13774 D32 -1.66321 -0.00001 0.00044 -0.00171 -0.00127 -1.66448 D33 1.45581 -0.00001 0.00025 -0.00054 -0.00029 1.45552 D34 2.51584 -0.00001 -0.00028 -0.00136 -0.00163 2.51421 D35 -0.64832 -0.00002 -0.00046 -0.00019 -0.00066 -0.64898 D36 0.47244 0.00000 -0.00024 -0.00119 -0.00143 0.47101 D37 -2.69172 -0.00000 -0.00043 -0.00002 -0.00045 -2.69217 D38 -0.01814 -0.00002 -0.00071 0.00017 -0.00055 -0.01869 D39 3.11827 -0.00002 -0.00089 0.00092 0.00003 3.11830 D40 -3.13617 -0.00001 -0.00050 -0.00107 -0.00157 -3.13773 D41 0.00024 -0.00001 -0.00068 -0.00032 -0.00099 -0.00075 D42 -3.08709 0.00002 0.00597 -0.00036 0.00561 -3.08148 D43 -0.97351 0.00005 0.00609 -0.00004 0.00605 -0.96746 D44 1.08468 0.00004 0.00598 0.00000 0.00598 1.09066 D45 0.03283 0.00001 0.00576 0.00078 0.00654 0.03937 D46 2.14641 0.00004 0.00588 0.00110 0.00699 2.15339 D47 -2.07859 0.00003 0.00577 0.00114 0.00691 -2.07167 D48 3.11648 0.00001 0.00192 -0.00034 0.00159 3.11806 D49 -0.02148 0.00000 0.00160 -0.00021 0.00139 -0.02009 D50 -0.02003 0.00001 0.00209 -0.00107 0.00102 -0.01900 D51 3.12520 0.00000 0.00177 -0.00095 0.00082 3.12602 D52 -3.14153 -0.00001 -0.00034 0.00019 -0.00015 3.14151 D53 -0.00089 -0.00000 -0.00027 0.00015 -0.00012 -0.00101 D54 -0.00346 0.00000 -0.00002 0.00006 0.00004 -0.00342 D55 3.13717 0.00000 0.00005 0.00002 0.00007 3.13725 D56 -3.13867 0.00001 -0.00043 0.00039 -0.00004 -3.13871 D57 0.00345 -0.00001 0.00021 -0.00021 0.00000 0.00345 D58 0.00385 0.00000 -0.00049 0.00043 -0.00007 0.00378 D59 -3.13721 -0.00001 0.00014 -0.00017 -0.00003 -3.13724 D60 3.13874 -0.00001 0.00088 0.00013 0.00101 3.13975 D61 -1.03402 -0.00000 0.00113 0.00003 0.00115 -1.03286 D62 1.02746 -0.00000 0.00106 0.00017 0.00123 1.02869 D63 -0.00337 0.00001 0.00025 0.00072 0.00097 -0.00241 D64 2.10705 0.00001 0.00049 0.00062 0.00112 2.10817 D65 -2.11466 0.00001 0.00043 0.00076 0.00119 -2.11346 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.019059 0.001800 NO RMS Displacement 0.004087 0.001200 NO Predicted change in Energy=-1.343982D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.151884 -0.061154 -0.022952 2 6 0 -0.065676 0.048646 1.481356 3 6 0 1.058741 -0.294767 2.129120 4 6 0 1.339585 -0.264629 3.607228 5 6 0 1.592102 -1.687582 4.180337 6 6 0 1.882793 -1.681648 5.664782 7 6 0 3.131149 -1.675748 6.192356 8 6 0 4.373547 -1.695807 5.456530 9 6 0 5.601558 -1.662863 6.021734 10 6 0 6.829235 -1.686889 5.194290 11 6 0 8.151812 -1.649576 5.943943 12 1 0 8.980239 -1.673543 5.233531 13 1 0 8.220775 -0.741940 6.557463 14 1 0 8.230482 -2.503958 6.628598 15 8 0 6.793873 -1.733665 3.970272 16 1 0 5.714382 -1.616821 7.104066 17 1 0 4.347328 -1.737139 4.369457 18 1 0 3.223996 -1.649331 7.278624 19 6 0 0.675918 -1.653305 6.566219 20 1 0 0.952364 -1.589415 7.622981 21 1 0 0.024128 -0.800173 6.332927 22 1 0 0.064199 -2.555448 6.425069 23 1 0 0.701112 -2.299667 3.988781 24 1 0 2.411187 -2.150277 3.620353 25 1 0 2.237934 0.339575 3.796765 26 1 0 0.524575 0.213368 4.160293 27 1 0 1.891104 -0.659357 1.523876 28 6 0 -1.321434 0.567027 2.139594 29 1 0 -1.245066 0.640162 3.226917 30 1 0 -1.577412 1.563781 1.754153 31 1 0 -2.176443 -0.082724 1.906004 32 1 0 0.776689 -0.442264 -0.459149 33 1 0 -0.970068 -0.730356 -0.324861 34 1 0 -0.366299 0.915593 -0.479346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510772 0.000000 3 C 2.480243 1.342328 0.000000 4 C 3.929897 2.567534 1.504854 0.000000 5 C 4.832639 3.612093 2.536119 1.554675 0.000000 6 C 6.254298 4.928641 3.886310 2.556667 1.512651 7 C 7.212162 5.948676 4.765697 3.447295 2.533184 8 C 7.292211 6.209012 4.901276 3.830550 3.060256 9 C 8.497400 7.460686 6.136882 5.094046 4.412152 10 C 8.865589 8.021083 6.680710 5.888790 5.334385 11 C 10.347864 9.503986 8.167009 7.333808 6.792756 12 H 10.659554 9.943507 8.619079 7.937852 7.462840 13 H 10.670837 9.749726 8.432373 7.502165 7.105228 14 H 10.976087 10.091389 8.749840 7.850333 7.122397 15 O 8.184539 7.511641 6.192899 5.660311 5.206214 16 H 9.360960 8.233938 6.940671 5.761523 5.054344 17 H 6.507312 5.568193 4.232535 3.434501 2.762154 18 H 8.199505 6.878472 5.748092 4.352878 3.501988 19 C 6.829157 5.413172 4.656182 3.335342 2.555974 20 H 7.874976 6.437329 5.645347 4.246324 3.502956 21 H 6.401120 4.926083 4.358652 3.073543 2.807077 22 H 6.917021 5.589139 4.955297 3.848986 2.850702 23 H 4.672532 3.519904 2.757873 2.166705 1.097819 24 H 4.920106 3.942769 2.737846 2.168910 1.094791 25 H 4.523501 3.279082 2.138675 1.099099 2.161850 26 H 4.246469 2.748133 2.160833 1.094808 2.180282 27 H 2.631411 2.081362 1.091822 2.190968 2.864164 28 C 2.537531 1.509610 2.531409 3.150655 4.211483 29 H 3.499791 2.188112 2.717862 2.764725 3.791692 30 H 2.798329 2.157637 3.247169 3.909712 5.148160 31 H 2.796457 2.157063 3.249793 3.910206 4.685093 32 H 1.094423 2.171666 2.607766 4.108994 4.872427 33 H 1.099274 2.164991 3.213693 4.583964 5.270466 34 H 1.099229 2.164792 3.209332 4.582909 5.685465 6 7 8 9 10 6 C 0.000000 7 C 1.355271 0.000000 8 C 2.499484 1.444089 0.000000 9 C 3.735904 2.476328 1.352240 0.000000 10 C 4.968771 3.830418 2.469667 1.480686 0.000000 11 C 6.275313 5.026873 3.809855 2.551474 1.520717 12 H 7.110540 5.927159 4.612141 3.469418 2.151403 13 H 6.469153 5.187446 4.113767 2.827614 2.165075 14 H 6.472889 5.184538 4.111301 2.826122 2.165256 15 O 5.195457 4.284456 2.840489 2.373841 1.225422 16 H 4.093509 2.740034 2.125666 1.089171 2.212476 17 H 2.784759 2.192219 1.088174 2.075723 2.615862 18 H 2.098655 1.090548 2.154913 2.689379 4.164566 19 C 1.506631 2.483633 3.860786 4.955652 6.304493 20 H 2.169965 2.607919 4.050841 4.917763 6.359690 21 H 2.162880 3.231094 4.526331 5.652327 6.956453 22 H 2.156119 3.199095 4.499726 5.623321 6.930724 23 H 2.141798 3.339176 4.000714 5.343481 6.275559 24 H 2.162985 2.712696 2.725609 4.022769 4.712871 25 H 2.775060 3.255490 3.385032 4.502689 5.209576 26 H 2.774767 3.806871 4.487735 5.723719 6.665499 27 H 4.265238 4.936139 4.764717 5.916521 6.238021 28 C 5.267881 6.424984 6.968163 8.244468 8.991370 29 H 4.595377 5.771354 6.480489 7.745398 8.630183 30 H 6.148077 7.236211 7.729581 8.953273 9.647442 31 H 5.758678 7.005788 7.623034 8.940547 9.720515 32 H 6.345240 7.162924 7.035909 8.171356 8.375188 33 H 6.702209 7.758083 7.931633 9.183414 9.602349 34 H 7.039488 7.966104 8.032446 9.193900 9.525691 11 12 13 14 15 11 C 0.000000 12 H 1.091582 0.000000 13 H 1.097710 1.788146 0.000000 14 H 1.097684 1.788278 1.763480 0.000000 15 O 2.397175 2.525794 3.116589 3.118316 0.000000 16 H 2.699633 3.764032 2.710386 2.709952 3.316567 17 H 4.118345 4.713229 4.558660 4.557478 2.478899 18 H 5.105364 6.108791 5.129447 5.120334 4.867887 19 C 7.501748 8.410601 7.599705 7.602561 6.646410 20 H 7.392890 8.376355 7.394818 7.402444 6.891031 21 H 8.181200 9.065504 8.199928 8.386569 7.230698 22 H 8.152397 9.038435 8.356798 8.168981 7.210400 23 H 7.730343 8.395557 8.097529 7.981339 6.119023 24 H 6.213255 6.781008 6.660431 6.560398 4.416327 25 H 6.598564 7.181617 6.677238 7.212183 5.008493 26 H 8.051504 8.729865 8.117298 8.535654 6.567431 27 H 7.727483 8.065107 8.087556 8.345565 5.583559 28 C 10.446473 10.987132 10.596449 10.991870 8.631499 29 H 10.046215 10.674109 10.129407 10.547176 8.414996 30 H 11.069680 11.578011 11.153144 11.683386 9.266215 31 H 11.199680 11.750519 11.409329 11.682010 9.351651 32 H 9.841220 10.060859 10.234113 10.490270 7.582478 33 H 11.106374 11.436517 11.482078 11.668178 8.929365 34 H 10.972555 11.256037 11.225059 11.667084 8.836613 16 17 18 19 20 16 H 0.000000 17 H 3.059640 0.000000 18 H 2.496708 3.119749 0.000000 19 C 5.067221 4.279257 2.645796 0.000000 20 H 4.790286 4.704574 2.298365 1.094189 0.000000 21 H 5.800049 4.839750 3.443046 1.098677 1.774476 22 H 5.767724 4.820827 3.396163 1.099084 1.776809 23 H 5.941731 3.708942 4.196540 2.657368 3.711468 24 H 4.830314 2.116715 3.780813 3.454890 4.296948 25 H 5.181835 3.015006 4.129335 3.752512 4.473659 26 H 6.240953 4.296705 4.525540 3.048911 3.927243 27 H 6.831744 3.910497 5.989472 5.281083 6.240619 28 C 8.883575 6.512783 7.209911 5.339879 6.315690 29 H 8.280108 6.183190 6.452180 4.483427 5.396767 30 H 9.586870 7.269006 7.993584 6.211532 7.126399 31 H 9.572797 7.166958 7.777149 5.685095 6.689050 32 H 9.108382 6.143420 8.204843 7.129697 8.165026 33 H 10.032779 7.164143 8.731991 7.144795 8.222039 34 H 10.044698 7.264033 8.924974 7.571358 8.582637 21 22 23 24 25 21 H 0.000000 22 H 1.758149 0.000000 23 H 2.863880 2.531123 0.000000 24 H 3.857316 3.679531 1.755680 0.000000 25 H 3.554164 4.473731 3.060114 2.502100 0.000000 26 H 2.449091 3.606592 2.525060 3.072078 1.756042 27 H 5.160659 5.563672 3.190997 2.624604 2.506828 28 C 4.611271 5.480432 3.965870 4.848593 3.932818 29 H 3.651399 4.706833 3.607027 4.616224 3.542085 30 H 5.396145 6.440528 5.011135 5.760716 4.497534 31 H 4.995488 5.617543 4.187257 5.316025 4.820793 32 H 6.843007 7.236412 4.820761 4.715000 4.567200 33 H 6.731972 7.068397 4.884986 5.386444 5.331401 34 H 7.035862 7.739794 5.607266 5.824219 5.039738 26 27 28 29 30 26 H 0.000000 27 H 3.095117 0.000000 28 C 2.759720 3.493355 0.000000 29 H 2.045720 3.797981 1.092453 0.000000 30 H 3.468642 4.126255 1.098912 1.769904 0.000000 31 H 3.530579 4.125950 1.098990 1.770548 1.758657 32 H 4.672544 2.285046 3.489162 4.341223 3.803251 33 H 4.820911 3.407223 2.807168 3.816945 3.155032 34 H 4.776299 3.404297 2.809382 3.818963 2.622110 31 32 33 34 31 H 0.000000 32 H 3.800553 0.000000 33 H 2.617542 1.775441 0.000000 34 H 3.156446 1.774995 1.759986 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 4.686287 -2.203159 -0.388861 2 6 0 3.926219 -0.997117 0.111330 3 6 0 2.585688 -0.960425 0.052386 4 6 0 1.654558 0.138829 0.487384 5 6 0 0.870550 0.744904 -0.710539 6 6 0 -0.077063 1.848774 -0.296276 7 6 0 -1.394093 1.659679 -0.038526 8 6 0 -2.115854 0.412314 -0.130930 9 6 0 -3.427539 0.260520 0.160604 10 6 0 -4.094326 -1.055973 0.039469 11 6 0 -5.573072 -1.100888 0.391424 12 1 0 -5.952952 -2.116166 0.263154 13 1 0 -5.731633 -0.778145 1.428566 14 1 0 -6.141852 -0.412687 -0.247150 15 8 0 -3.496779 -2.062439 -0.323333 16 1 0 -4.024812 1.108294 0.493524 17 1 0 -1.589563 -0.484214 -0.452454 18 1 0 -1.980209 2.524362 0.274663 19 6 0 0.537921 3.216380 -0.150035 20 1 0 -0.183752 3.956453 0.208755 21 1 0 1.384691 3.199865 0.549821 22 1 0 0.939963 3.566459 -1.111177 23 1 0 1.596265 1.143007 -1.431689 24 1 0 0.336039 -0.061448 -1.223045 25 1 0 0.921843 -0.263321 1.201122 26 1 0 2.192039 0.934582 1.013213 27 1 0 2.081647 -1.828977 -0.376142 28 6 0 4.800182 0.103790 0.661889 29 1 0 4.237454 0.969492 1.018751 30 1 0 5.409583 -0.267131 1.497746 31 1 0 5.507010 0.454816 -0.102934 32 1 0 4.016669 -2.974980 -0.780864 33 1 0 5.389705 -1.925021 -1.186511 34 1 0 5.289345 -2.651496 0.413398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0079767 0.2326721 0.1944995 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 811.4742345268 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 250 RedAO= T EigKep= 1.65D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513763/Gau-15615.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000017 -0.000016 -0.000064 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -582.620567809 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0099 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 -0.000000755 -0.000018787 -0.000012099 2 6 -0.000014127 -0.000052551 0.000085146 3 6 -0.000001333 0.000072730 0.000033038 4 6 -0.000059421 -0.000033514 -0.000016000 5 6 0.000085429 0.000042066 0.000151265 6 6 0.000027071 -0.000084869 -0.000261332 7 6 -0.000028393 -0.000039843 0.000152768 8 6 0.000053975 0.000022775 -0.000016521 9 6 0.000028392 -0.000015567 -0.000029888 10 6 -0.000021266 0.000055248 -0.000008313 11 6 -0.000009628 -0.000015909 0.000004878 12 1 0.000009676 -0.000000926 0.000000903 13 1 -0.000008683 -0.000005448 -0.000005889 14 1 0.000002206 0.000001932 -0.000006307 15 8 0.000008010 -0.000024562 0.000012910 16 1 -0.000003366 0.000000433 0.000005652 17 1 -0.000035953 -0.000000372 0.000005134 18 1 -0.000008907 0.000016853 -0.000044859 19 6 -0.000064678 0.000117304 0.000085968 20 1 -0.000001707 0.000002269 -0.000026177 21 1 -0.000004809 -0.000033262 -0.000005882 22 1 0.000024749 -0.000028060 -0.000007348 23 1 -0.000017668 -0.000009641 -0.000007536 24 1 -0.000006443 -0.000014877 -0.000011235 25 1 0.000005351 0.000017484 -0.000033535 26 1 -0.000004610 0.000004027 -0.000016028 27 1 0.000007101 -0.000008434 0.000012751 28 6 0.000022995 0.000043306 -0.000028993 29 1 -0.000009724 -0.000022773 0.000011223 30 1 0.000003076 0.000012114 0.000003770 31 1 0.000025050 -0.000002104 -0.000014548 32 1 -0.000001032 0.000007505 -0.000007929 33 1 0.000002393 0.000001242 -0.000002338 34 1 -0.000002971 -0.000005789 -0.000002650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261332 RMS 0.000045057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149529 RMS 0.000025325 Search for a local minimum. Step number 9 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -1.59D-06 DEPred=-1.34D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 1.1495D+00 7.0792D-02 Trust test= 1.19D+00 RLast= 2.36D-02 DXMaxT set to 6.83D-01 ITU= 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00116 0.00234 0.00253 0.00505 0.00583 Eigenvalues --- 0.00635 0.00652 0.01026 0.01257 0.01344 Eigenvalues --- 0.01467 0.01568 0.01899 0.02089 0.02146 Eigenvalues --- 0.02682 0.02720 0.02878 0.03802 0.04044 Eigenvalues --- 0.04175 0.05443 0.05476 0.06841 0.06972 Eigenvalues --- 0.06988 0.07184 0.07222 0.07256 0.07266 Eigenvalues --- 0.07271 0.09195 0.09454 0.12806 0.12855 Eigenvalues --- 0.15610 0.15939 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.16033 0.16069 0.16117 0.16351 Eigenvalues --- 0.16554 0.20824 0.21910 0.21928 0.22035 Eigenvalues --- 0.22399 0.22676 0.24499 0.25000 0.25008 Eigenvalues --- 0.25021 0.26258 0.27053 0.28414 0.30425 Eigenvalues --- 0.31351 0.31463 0.31812 0.32125 0.33702 Eigenvalues --- 0.33803 0.33816 0.33825 0.33846 0.33873 Eigenvalues --- 0.33920 0.33973 0.33992 0.34041 0.34070 Eigenvalues --- 0.34321 0.34348 0.34568 0.34688 0.34709 Eigenvalues --- 0.34725 0.34757 0.34903 0.34987 0.35547 Eigenvalues --- 0.37802 0.40034 0.54681 0.57648 0.60627 Eigenvalues --- 0.92577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-1.38608418D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.38996 -1.66148 0.32054 -0.14752 0.22753 RFO-DIIS coefs: -0.04838 -0.08066 Iteration 1 RMS(Cart)= 0.00377445 RMS(Int)= 0.00001289 Iteration 2 RMS(Cart)= 0.00001107 RMS(Int)= 0.00000818 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85495 0.00003 -0.00016 0.00024 0.00009 2.85503 R2 2.06816 -0.00000 0.00003 -0.00002 0.00000 2.06816 R3 2.07733 -0.00000 -0.00003 0.00002 -0.00001 2.07731 R4 2.07724 -0.00000 0.00000 0.00000 0.00000 2.07724 R5 2.53663 -0.00005 0.00020 -0.00031 -0.00012 2.53652 R6 2.85275 -0.00004 0.00016 -0.00030 -0.00014 2.85261 R7 2.84376 -0.00008 0.00016 -0.00040 -0.00024 2.84352 R8 2.06324 0.00000 -0.00002 0.00003 0.00001 2.06325 R9 2.93791 0.00002 -0.00055 0.00033 -0.00022 2.93769 R10 2.07700 0.00001 0.00001 0.00008 0.00009 2.07709 R11 2.06889 -0.00000 -0.00012 0.00012 0.00000 2.06889 R12 2.85850 -0.00015 0.00005 -0.00037 -0.00032 2.85817 R13 2.07458 0.00002 -0.00003 0.00013 0.00010 2.07468 R14 2.06886 0.00001 0.00001 -0.00002 -0.00001 2.06885 R15 2.56109 0.00001 0.00008 -0.00009 -0.00001 2.56108 R16 2.84712 0.00007 0.00005 0.00006 0.00010 2.84722 R17 2.72893 0.00004 0.00013 -0.00002 0.00011 2.72904 R18 2.06084 -0.00005 -0.00009 -0.00003 -0.00012 2.06072 R19 2.55536 -0.00001 0.00001 -0.00002 -0.00000 2.55536 R20 2.05635 -0.00000 -0.00005 0.00003 -0.00002 2.05633 R21 2.79809 -0.00002 -0.00010 -0.00000 -0.00010 2.79799 R22 2.05823 0.00001 0.00001 0.00001 0.00002 2.05826 R23 2.87374 -0.00001 -0.00006 -0.00001 -0.00007 2.87367 R24 2.31571 -0.00001 -0.00003 0.00001 -0.00002 2.31569 R25 2.06279 0.00001 0.00001 0.00001 0.00002 2.06281 R26 2.07437 -0.00001 -0.00003 -0.00001 -0.00003 2.07434 R27 2.07432 -0.00001 0.00003 -0.00003 -0.00000 2.07432 R28 2.06772 -0.00003 0.00005 -0.00009 -0.00004 2.06767 R29 2.07620 -0.00002 -0.00003 -0.00012 -0.00015 2.07605 R30 2.07697 0.00001 0.00011 0.00002 0.00013 2.07710 R31 2.06444 0.00001 -0.00013 0.00017 0.00004 2.06448 R32 2.07664 0.00001 0.00009 -0.00003 0.00006 2.07671 R33 2.07679 -0.00002 -0.00008 -0.00000 -0.00008 2.07671 A1 1.95385 0.00001 -0.00005 0.00014 0.00009 1.95394 A2 1.93926 0.00000 0.00000 -0.00001 -0.00001 1.93925 A3 1.93903 0.00000 0.00001 0.00004 0.00005 1.93908 A4 1.88604 -0.00000 0.00002 -0.00001 0.00001 1.88605 A5 1.88541 -0.00001 -0.00004 -0.00005 -0.00009 1.88532 A6 1.85639 -0.00001 0.00006 -0.00011 -0.00005 1.85633 A7 2.10564 -0.00002 -0.00025 0.00025 -0.00001 2.10564 A8 1.99507 -0.00002 -0.00025 0.00022 -0.00003 1.99504 A9 2.18247 0.00003 0.00050 -0.00047 0.00003 2.18250 A10 2.24618 0.00003 0.00043 -0.00041 0.00003 2.24621 A11 2.04488 0.00000 -0.00024 0.00032 0.00008 2.04496 A12 1.99205 -0.00003 -0.00020 0.00010 -0.00010 1.99195 A13 1.95419 0.00000 0.00016 -0.00013 0.00002 1.95421 A14 1.91021 -0.00003 -0.00015 -0.00021 -0.00036 1.90985 A15 1.94551 -0.00000 0.00005 -0.00018 -0.00014 1.94537 A16 1.88265 0.00002 -0.00023 0.00039 0.00016 1.88281 A17 1.91166 0.00001 0.00046 -0.00010 0.00036 1.91202 A18 1.85598 0.00000 -0.00032 0.00027 -0.00005 1.85593 A19 1.97076 -0.00001 -0.00017 0.00002 -0.00015 1.97061 A20 1.89037 -0.00001 0.00043 -0.00030 0.00013 1.89050 A21 1.89630 0.00001 0.00034 -0.00015 0.00019 1.89649 A22 1.90645 0.00001 -0.00050 0.00042 -0.00008 1.90637 A23 1.93889 0.00000 -0.00021 0.00023 0.00002 1.93892 A24 1.85701 -0.00001 0.00015 -0.00025 -0.00010 1.85691 A25 2.16403 -0.00001 0.00032 -0.00026 0.00006 2.16409 A26 2.01894 0.00001 0.00017 -0.00014 0.00002 2.01896 A27 2.10001 -0.00000 -0.00049 0.00042 -0.00007 2.09994 A28 2.20688 -0.00013 -0.00013 -0.00033 -0.00046 2.20642 A29 2.05587 0.00006 0.00034 -0.00003 0.00031 2.05618 A30 2.02043 0.00007 -0.00020 0.00036 0.00015 2.02058 A31 2.17485 0.00007 -0.00034 0.00043 0.00009 2.17493 A32 2.08154 -0.00007 0.00029 -0.00048 -0.00019 2.08135 A33 2.02679 0.00000 0.00006 0.00005 0.00010 2.02690 A34 2.11646 -0.00000 0.00011 -0.00009 0.00002 2.11648 A35 2.10651 -0.00000 -0.00016 0.00009 -0.00008 2.10643 A36 2.06022 0.00000 0.00005 0.00000 0.00005 2.06027 A37 2.03222 -0.00001 0.00006 -0.00006 -0.00006 2.03216 A38 2.13516 0.00002 0.00002 0.00010 0.00006 2.13522 A39 2.11581 -0.00000 0.00009 -0.00003 -0.00000 2.11581 A40 1.91631 0.00001 -0.00008 0.00013 0.00005 1.91636 A41 1.92884 -0.00001 0.00016 -0.00011 0.00005 1.92890 A42 1.92912 0.00000 -0.00007 -0.00005 -0.00012 1.92901 A43 1.91157 0.00000 0.00005 0.00003 0.00008 1.91165 A44 1.91181 -0.00001 -0.00011 0.00002 -0.00009 1.91173 A45 1.86551 0.00000 0.00004 -0.00002 0.00002 1.86553 A46 1.95688 -0.00000 -0.00028 0.00033 0.00005 1.95693 A47 1.94205 0.00003 0.00095 -0.00061 0.00033 1.94238 A48 1.93217 -0.00005 -0.00026 -0.00020 -0.00047 1.93170 A49 1.88559 0.00001 0.00011 0.00020 0.00031 1.88590 A50 1.88870 0.00001 -0.00035 0.00014 -0.00021 1.88849 A51 1.85450 0.00001 -0.00018 0.00017 -0.00002 1.85448 A52 1.98103 0.00001 0.00024 -0.00022 0.00002 1.98105 A53 1.93082 0.00001 0.00001 0.00007 0.00008 1.93090 A54 1.92994 -0.00004 -0.00001 -0.00026 -0.00027 1.92966 A55 1.88038 0.00000 -0.00016 0.00023 0.00006 1.88044 A56 1.88128 0.00001 -0.00000 0.00004 0.00004 1.88132 A57 1.85510 0.00001 -0.00010 0.00018 0.00009 1.85518 D1 0.00612 -0.00000 -0.00050 -0.00021 -0.00071 0.00541 D2 -3.13925 -0.00001 -0.00074 -0.00082 -0.00157 -3.14082 D3 2.11665 0.00000 -0.00051 -0.00014 -0.00065 2.11600 D4 -1.02873 -0.00000 -0.00075 -0.00075 -0.00150 -1.03023 D5 -2.10343 -0.00000 -0.00043 -0.00027 -0.00069 -2.10412 D6 1.03438 -0.00001 -0.00067 -0.00088 -0.00155 1.03283 D7 -3.13579 0.00000 -0.00007 -0.00038 -0.00045 -3.13624 D8 -0.00855 0.00000 -0.00024 -0.00002 -0.00026 -0.00881 D9 0.01002 0.00001 0.00020 0.00030 0.00050 0.01052 D10 3.13726 0.00001 0.00003 0.00066 0.00069 3.13795 D11 3.14055 -0.00002 -0.00496 -0.00047 -0.00543 3.13512 D12 -1.02651 -0.00000 -0.00499 -0.00028 -0.00528 -1.03179 D13 1.02391 -0.00001 -0.00512 -0.00018 -0.00529 1.01862 D14 -0.00502 -0.00003 -0.00522 -0.00111 -0.00633 -0.01135 D15 2.11110 -0.00001 -0.00525 -0.00092 -0.00618 2.10493 D16 -2.12166 -0.00001 -0.00537 -0.00082 -0.00619 -2.12785 D17 2.01989 0.00001 0.00455 0.00009 0.00464 2.02453 D18 -2.17665 0.00001 0.00426 0.00035 0.00461 -2.17204 D19 -0.12847 -0.00001 0.00380 0.00045 0.00425 -0.12422 D20 -1.10771 0.00001 0.00472 -0.00027 0.00445 -1.10326 D21 0.97893 0.00001 0.00443 -0.00000 0.00442 0.98336 D22 3.02712 -0.00000 0.00397 0.00009 0.00406 3.03118 D23 3.13724 -0.00002 -0.00029 -0.00084 -0.00113 3.13611 D24 -1.03230 -0.00002 -0.00072 -0.00052 -0.00124 -1.03354 D25 0.97807 -0.00002 -0.00015 -0.00105 -0.00119 0.97688 D26 1.03449 0.00001 -0.00004 -0.00077 -0.00081 1.03369 D27 -3.13504 0.00001 -0.00048 -0.00044 -0.00092 -3.13596 D28 -1.12468 0.00001 0.00010 -0.00097 -0.00087 -1.12555 D29 -0.97856 -0.00001 0.00022 -0.00125 -0.00103 -0.97959 D30 1.13509 -0.00001 -0.00022 -0.00092 -0.00114 1.13394 D31 -3.13774 -0.00001 0.00036 -0.00145 -0.00109 -3.13882 D32 -1.66448 -0.00000 -0.00097 -0.00035 -0.00132 -1.66580 D33 1.45552 -0.00002 -0.00143 0.00048 -0.00095 1.45457 D34 2.51421 0.00001 -0.00106 -0.00028 -0.00133 2.51288 D35 -0.64898 -0.00001 -0.00152 0.00056 -0.00096 -0.64994 D36 0.47101 0.00001 -0.00081 -0.00037 -0.00117 0.46984 D37 -2.69217 -0.00001 -0.00127 0.00047 -0.00080 -2.69297 D38 -0.01869 -0.00000 -0.00073 0.00033 -0.00040 -0.01909 D39 3.11830 -0.00002 -0.00089 0.00043 -0.00046 3.11783 D40 -3.13773 0.00001 -0.00026 -0.00053 -0.00079 -3.13853 D41 -0.00075 -0.00000 -0.00042 -0.00044 -0.00085 -0.00160 D42 -3.08148 0.00001 0.00662 -0.00055 0.00607 -3.07541 D43 -0.96746 0.00003 0.00724 -0.00051 0.00673 -0.96072 D44 1.09066 0.00003 0.00744 -0.00082 0.00663 1.09729 D45 0.03937 -0.00001 0.00619 0.00024 0.00642 0.04580 D46 2.15339 0.00002 0.00681 0.00029 0.00709 2.16049 D47 -2.07167 0.00001 0.00701 -0.00003 0.00699 -2.06469 D48 3.11806 -0.00000 0.00120 -0.00044 0.00076 3.11882 D49 -0.02009 -0.00001 0.00084 -0.00018 0.00065 -0.01944 D50 -0.01900 0.00001 0.00135 -0.00053 0.00082 -0.01819 D51 3.12602 0.00001 0.00099 -0.00028 0.00071 3.12673 D52 3.14151 -0.00001 -0.00055 0.00036 -0.00019 3.14132 D53 -0.00101 -0.00000 -0.00047 0.00038 -0.00009 -0.00110 D54 -0.00342 -0.00000 -0.00020 0.00011 -0.00009 -0.00351 D55 3.13725 0.00000 -0.00012 0.00013 0.00001 3.13726 D56 -3.13871 0.00001 0.00010 0.00027 0.00037 -3.13834 D57 0.00345 -0.00001 -0.00032 0.00015 -0.00017 0.00328 D58 0.00378 0.00001 0.00003 0.00025 0.00028 0.00406 D59 -3.13724 -0.00001 -0.00039 0.00013 -0.00026 -3.13750 D60 3.13975 -0.00001 0.00083 0.00015 0.00098 3.14072 D61 -1.03286 -0.00001 0.00094 0.00020 0.00114 -1.03173 D62 1.02869 -0.00001 0.00105 0.00007 0.00113 1.02981 D63 -0.00241 0.00001 0.00124 0.00027 0.00151 -0.00090 D64 2.10817 0.00001 0.00135 0.00032 0.00167 2.10984 D65 -2.11346 0.00001 0.00147 0.00019 0.00166 -2.11180 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.016582 0.001800 NO RMS Displacement 0.003775 0.001200 NO Predicted change in Energy=-6.022453D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150311 -0.061547 -0.023169 2 6 0 -0.065599 0.048503 1.481253 3 6 0 1.057355 -0.296927 2.130356 4 6 0 1.336773 -0.266452 3.608598 5 6 0 1.592129 -1.688808 4.181610 6 6 0 1.882950 -1.682097 5.665852 7 6 0 3.131324 -1.675135 6.193353 8 6 0 4.373405 -1.695107 5.456875 9 6 0 5.601744 -1.661941 6.021351 10 6 0 6.828914 -1.686130 5.193253 11 6 0 8.151835 -1.649040 5.942232 12 1 0 8.979945 -1.672107 5.231404 13 1 0 8.220799 -0.742033 6.556649 14 1 0 8.231094 -2.504119 6.625945 15 8 0 6.792941 -1.733423 3.969283 16 1 0 5.715118 -1.615682 7.103629 17 1 0 4.346440 -1.736659 4.369840 18 1 0 3.224542 -1.647789 7.279502 19 6 0 0.676126 -1.654737 6.567478 20 1 0 0.952458 -1.584086 7.623815 21 1 0 0.019768 -0.806437 6.329781 22 1 0 0.069201 -2.560942 6.431210 23 1 0 0.702288 -2.302740 3.990322 24 1 0 2.411981 -2.150084 3.621588 25 1 0 2.233606 0.339911 3.798697 26 1 0 0.520237 0.209864 4.160864 27 1 0 1.889648 -0.663565 1.526246 28 6 0 -1.320638 0.570611 2.137742 29 1 0 -1.247294 0.638818 3.225616 30 1 0 -1.570422 1.570248 1.755619 31 1 0 -2.178027 -0.073949 1.898750 32 1 0 0.778220 -0.443920 -0.458357 33 1 0 -0.969045 -0.729737 -0.325801 34 1 0 -0.362980 0.915345 -0.480072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510819 0.000000 3 C 2.480228 1.342267 0.000000 4 C 3.929775 2.567379 1.504726 0.000000 5 C 4.833657 3.613618 2.535934 1.554557 0.000000 6 C 6.255021 4.929775 3.885876 2.556297 1.512480 7 C 7.212346 5.949380 4.765369 3.447573 2.533065 8 C 7.291325 6.208905 4.900697 3.831230 3.059712 9 C 8.496094 7.460353 6.136332 5.094972 4.411619 10 C 8.863403 8.020112 6.679979 5.889841 5.333606 11 C 10.345616 9.503062 8.166411 7.335016 6.791989 12 H 10.656736 9.942132 8.618298 7.938983 7.462049 13 H 10.669234 9.749306 8.432385 7.503799 7.104679 14 H 10.973825 10.090533 8.748975 7.851319 7.121472 15 O 8.181906 7.510334 6.192102 5.661437 5.205336 16 H 9.360012 8.233911 6.940267 5.762427 5.053967 17 H 6.505789 5.567479 4.231572 3.434981 2.761150 18 H 8.199682 6.879107 5.747628 4.352849 3.501912 19 C 6.830657 5.414874 4.655860 3.334481 2.555893 20 H 7.874680 6.436836 5.643215 4.243328 3.502702 21 H 6.398732 4.924067 4.355612 3.070982 2.804556 22 H 6.924895 5.597272 4.959794 3.852087 2.853179 23 H 4.675252 3.523268 2.758411 2.166738 1.097871 24 H 4.920526 3.943757 2.737330 2.168942 1.094786 25 H 4.522266 3.277469 2.138339 1.099146 2.161901 26 H 4.246108 2.747646 2.160624 1.094809 2.180445 27 H 2.631453 2.081359 1.091826 2.190789 2.861922 28 C 2.537484 1.509536 2.531309 3.150544 4.215043 29 H 3.499784 2.188076 2.717834 2.764705 3.793955 30 H 2.800635 2.157656 3.245301 3.906249 5.148651 31 H 2.793843 2.156769 3.251316 3.913369 4.693963 32 H 1.094425 2.171773 2.607865 4.108965 4.872524 33 H 1.099267 2.165021 3.213460 4.583767 5.272208 34 H 1.099230 2.164867 3.209562 4.582906 5.686418 6 7 8 9 10 6 C 0.000000 7 C 1.355265 0.000000 8 C 2.499242 1.444148 0.000000 9 C 3.735802 2.476436 1.352238 0.000000 10 C 4.968494 3.830469 2.469636 1.480634 0.000000 11 C 6.275062 5.026855 3.809754 2.551351 1.520679 12 H 7.110288 5.927202 4.612112 3.469347 2.151415 13 H 6.468816 5.187044 4.113428 2.827052 2.165066 14 H 6.472746 5.184787 4.111325 2.826355 2.165138 15 O 5.195094 4.284545 2.840520 2.373825 1.225412 16 H 4.093547 2.740096 2.125629 1.089183 2.212474 17 H 2.784135 2.192143 1.088163 2.075779 2.615959 18 H 2.098788 1.090485 2.155016 2.689653 4.164781 19 C 1.506686 2.483623 3.860692 4.955807 6.304465 20 H 2.170033 2.608058 4.051028 4.918314 6.360093 21 H 2.163106 3.233423 4.528339 5.655570 6.959168 22 H 2.155882 3.196534 4.497241 5.620073 6.927594 23 H 2.141626 3.338780 3.999638 5.342319 6.273978 24 H 2.162845 2.712380 2.724421 4.021410 4.711124 25 H 2.774481 3.255869 3.386679 4.504659 5.212148 26 H 2.775156 3.808150 4.489484 5.725973 6.667835 27 H 4.263072 4.934259 4.762665 5.914590 6.236099 28 C 5.271170 6.427389 6.969380 8.245367 8.991342 29 H 4.597807 5.773573 6.482129 7.747190 8.631462 30 H 6.147637 7.234114 7.725990 8.948937 9.642105 31 H 5.767905 7.014030 7.629526 8.946641 9.725115 32 H 6.345033 7.162278 7.034259 8.169245 8.372257 33 H 6.703787 7.759263 7.931775 9.183169 9.601188 34 H 7.040120 7.965886 8.030888 9.191781 9.522481 11 12 13 14 15 11 C 0.000000 12 H 1.091593 0.000000 13 H 1.097692 1.788188 0.000000 14 H 1.097682 1.788230 1.763479 0.000000 15 O 2.397132 2.525806 3.117065 3.117710 0.000000 16 H 2.699545 3.763975 2.709407 2.710653 3.316578 17 H 4.118389 4.713368 4.558736 4.557362 2.479078 18 H 5.105537 6.109007 5.128889 5.121134 4.868096 19 C 7.501813 8.410637 7.599687 7.602790 6.646220 20 H 7.393441 8.376869 7.394368 7.404103 6.891237 21 H 8.184784 9.068660 8.204421 8.390215 7.232367 22 H 8.148598 9.034984 8.353007 8.164414 7.207951 23 H 7.728715 8.393902 8.096286 7.979348 6.117240 24 H 6.211470 6.779243 6.658796 6.558475 4.414444 25 H 6.601220 7.184286 6.680073 7.214687 5.011522 26 H 8.054196 8.732384 8.120624 8.538129 6.569618 27 H 7.725741 8.063354 8.086692 8.343172 5.581694 28 C 10.446471 10.986472 10.596641 10.992431 8.630950 29 H 10.047783 10.675205 10.131502 10.548941 8.415816 30 H 11.064078 11.571699 11.147401 11.678625 9.260691 31 H 11.204316 11.754192 11.413936 11.687682 9.355171 32 H 9.838194 10.057342 10.231870 10.486997 7.579161 33 H 11.105125 11.434727 11.481354 11.666952 8.927684 34 H 10.969236 11.251939 11.222460 11.663890 8.832890 16 17 18 19 20 16 H 0.000000 17 H 3.059659 0.000000 18 H 2.496985 3.119725 0.000000 19 C 5.067586 4.278730 2.646025 0.000000 20 H 4.791087 4.704332 2.298907 1.094166 0.000000 21 H 5.804371 4.840121 3.446797 1.098598 1.774591 22 H 5.763857 4.819073 3.392584 1.099152 1.776710 23 H 5.940808 3.707334 4.196359 2.657504 3.712321 24 H 4.829173 2.114931 3.780593 3.454971 4.297485 25 H 5.183420 3.017021 4.129032 3.751068 4.469299 26 H 6.243337 4.297959 4.526592 3.048414 3.923914 27 H 6.829930 3.908118 5.987536 5.279117 6.237470 28 C 8.884918 6.513182 7.212327 5.344325 6.317174 29 H 8.282327 6.184012 6.454447 4.486422 5.396700 30 H 9.582821 7.264918 7.991290 6.213010 7.123937 31 H 9.579636 7.172137 7.785705 5.695796 6.697523 32 H 9.106570 6.141242 8.204160 7.130137 8.164058 33 H 10.032913 7.163610 8.733247 7.146992 8.223045 34 H 10.043002 7.261778 8.924738 7.573178 8.581988 21 22 23 24 25 21 H 0.000000 22 H 1.758129 0.000000 23 H 2.859690 2.534839 0.000000 24 H 3.855175 3.681223 1.755653 0.000000 25 H 3.552686 4.475458 3.060271 2.502651 0.000000 26 H 2.446945 3.610440 2.524957 3.072274 1.756049 27 H 5.156628 5.565316 3.188791 2.621646 2.507849 28 C 4.611524 5.492919 3.972459 4.851436 3.929968 29 H 3.651035 4.716722 3.610874 4.617907 3.540400 30 H 5.394469 6.451066 5.015889 5.760403 4.489825 31 H 5.000088 5.637230 4.199809 5.324160 4.821160 32 H 6.839992 7.242281 4.822004 4.714459 4.566733 33 H 6.729072 7.077320 4.888415 5.388005 5.330347 34 H 7.034567 7.748366 5.610284 5.824164 5.037981 26 27 28 29 30 26 H 0.000000 27 H 3.095057 0.000000 28 C 2.758983 3.493287 0.000000 29 H 2.045204 3.797956 1.092475 0.000000 30 H 3.465070 4.124878 1.098946 1.769989 0.000000 31 H 3.532470 4.127031 1.098949 1.770557 1.758708 32 H 4.672386 2.285206 3.489156 4.341277 3.804560 33 H 4.819852 3.406843 2.807768 3.816140 3.159730 34 H 4.776617 3.404791 2.808719 3.819765 2.623953 31 32 33 34 31 H 0.000000 32 H 3.798977 0.000000 33 H 2.615401 1.775442 0.000000 34 H 3.151491 1.774939 1.759945 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 4.684885 -2.204079 -0.389479 2 6 0 3.926097 -0.997280 0.110972 3 6 0 2.585765 -0.958372 0.050341 4 6 0 1.655864 0.141608 0.485691 5 6 0 0.869550 0.746153 -0.711339 6 6 0 -0.077918 1.849600 -0.296242 7 6 0 -1.394697 1.660207 -0.037464 8 6 0 -2.115848 0.412438 -0.130070 9 6 0 -3.427413 0.259781 0.161548 10 6 0 -4.093479 -1.056975 0.039944 11 6 0 -5.572237 -1.102644 0.391586 12 1 0 -5.951453 -2.118264 0.263966 13 1 0 -5.731325 -0.779129 1.428387 14 1 0 -6.141253 -0.415363 -0.247767 15 8 0 -3.495538 -2.062959 -0.323507 16 1 0 -4.025087 1.107155 0.494808 17 1 0 -1.588979 -0.483606 -0.451961 18 1 0 -1.980881 2.524403 0.276718 19 6 0 0.536716 3.217508 -0.150791 20 1 0 -0.183245 3.956047 0.214471 21 1 0 1.388486 3.200394 0.542831 22 1 0 0.931465 3.570081 -1.114118 23 1 0 1.593741 1.144297 -1.434077 24 1 0 0.334691 -0.060831 -1.222475 25 1 0 0.924661 -0.259752 1.201495 26 1 0 2.194683 0.937717 1.009609 27 1 0 2.080818 -1.825538 -0.379934 28 6 0 4.801052 0.101092 0.664806 29 1 0 4.239626 0.969623 1.016881 30 1 0 5.404215 -0.270746 1.504814 31 1 0 5.513522 0.447931 -0.096626 32 1 0 4.014562 -2.974777 -0.782490 33 1 0 5.389298 -1.926369 -1.186391 34 1 0 5.286747 -2.653820 0.412892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0071869 0.2327088 0.1945066 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 811.4701291367 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 250 RedAO= T EigKep= 1.65D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513763/Gau-15615.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000061 -0.000028 -0.000037 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -582.620568822 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0099 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 -0.000002022 -0.000012174 -0.000005304 2 6 -0.000000664 0.000005338 0.000003050 3 6 0.000005521 0.000008275 -0.000001585 4 6 -0.000017432 0.000032159 -0.000025436 5 6 0.000034197 -0.000020104 0.000125388 6 6 0.000014019 -0.000045643 -0.000121497 7 6 0.000021549 -0.000014381 0.000035766 8 6 0.000037327 0.000020393 0.000026755 9 6 -0.000008512 0.000003303 -0.000013531 10 6 -0.000004287 -0.000000110 -0.000001680 11 6 0.000012255 0.000000089 0.000001624 12 1 0.000003055 0.000000486 0.000003649 13 1 -0.000000701 -0.000000293 0.000001209 14 1 0.000000513 -0.000000150 -0.000001185 15 8 -0.000000668 -0.000002999 -0.000010604 16 1 0.000003089 0.000001121 -0.000002546 17 1 -0.000014063 -0.000003512 0.000007503 18 1 -0.000016222 0.000003582 -0.000009387 19 6 -0.000057188 0.000033945 0.000048733 20 1 0.000001897 -0.000001236 -0.000014187 21 1 0.000001628 -0.000003277 -0.000001880 22 1 0.000013428 -0.000001650 -0.000006157 23 1 -0.000010189 0.000011189 -0.000016004 24 1 -0.000014442 0.000001000 -0.000021371 25 1 0.000003147 -0.000006656 -0.000001952 26 1 0.000011685 -0.000012762 0.000006311 27 1 0.000005992 -0.000002988 0.000003185 28 6 -0.000006427 0.000018552 -0.000011762 29 1 -0.000012718 -0.000007108 -0.000007049 30 1 0.000003447 -0.000003285 0.000005321 31 1 -0.000004518 0.000001623 -0.000001119 32 1 0.000000213 0.000002361 0.000002877 33 1 -0.000000581 -0.000003427 -0.000000695 34 1 -0.000002327 -0.000001663 0.000003558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125388 RMS 0.000022602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056364 RMS 0.000014314 Search for a local minimum. Step number 10 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -1.01D-06 DEPred=-6.02D-07 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 1.1495D+00 7.5263D-02 Trust test= 1.68D+00 RLast= 2.51D-02 DXMaxT set to 6.83D-01 ITU= 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00109 0.00203 0.00245 0.00505 0.00589 Eigenvalues --- 0.00635 0.00667 0.01026 0.01263 0.01354 Eigenvalues --- 0.01478 0.01568 0.01899 0.02092 0.02147 Eigenvalues --- 0.02690 0.02716 0.02881 0.03743 0.04041 Eigenvalues --- 0.04150 0.05452 0.05457 0.06826 0.06945 Eigenvalues --- 0.06985 0.07183 0.07225 0.07256 0.07263 Eigenvalues --- 0.07270 0.09244 0.09608 0.12805 0.12859 Eigenvalues --- 0.15547 0.15924 0.15990 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16057 0.16086 0.16125 0.16201 Eigenvalues --- 0.16521 0.19657 0.21899 0.21975 0.21995 Eigenvalues --- 0.22489 0.22797 0.24413 0.24994 0.25000 Eigenvalues --- 0.25012 0.26380 0.27156 0.28994 0.30508 Eigenvalues --- 0.31356 0.31422 0.31738 0.32197 0.33205 Eigenvalues --- 0.33802 0.33810 0.33817 0.33837 0.33861 Eigenvalues --- 0.33882 0.33936 0.33982 0.34000 0.34046 Eigenvalues --- 0.34335 0.34349 0.34581 0.34689 0.34704 Eigenvalues --- 0.34723 0.34765 0.34916 0.35021 0.35397 Eigenvalues --- 0.35977 0.39988 0.54678 0.57799 0.61657 Eigenvalues --- 0.92634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.71451077D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07810 0.26474 -0.41326 0.05294 -0.00155 RFO-DIIS coefs: 0.09291 -0.02673 -0.04715 Iteration 1 RMS(Cart)= 0.00170949 RMS(Int)= 0.00000473 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000459 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85503 0.00000 -0.00004 0.00005 0.00002 2.85505 R2 2.06816 -0.00000 0.00001 -0.00001 -0.00000 2.06816 R3 2.07731 0.00000 -0.00001 0.00002 0.00000 2.07732 R4 2.07724 -0.00000 -0.00000 -0.00000 -0.00000 2.07724 R5 2.53652 0.00003 0.00005 -0.00002 0.00003 2.53655 R6 2.85261 0.00001 0.00004 -0.00001 0.00002 2.85263 R7 2.84352 0.00001 0.00003 -0.00004 -0.00000 2.84352 R8 2.06325 0.00000 -0.00001 0.00002 0.00001 2.06327 R9 2.93769 0.00003 -0.00016 0.00023 0.00006 2.93775 R10 2.07709 -0.00000 0.00000 0.00002 0.00002 2.07711 R11 2.06889 -0.00001 -0.00006 0.00002 -0.00004 2.06885 R12 2.85817 -0.00006 -0.00016 -0.00008 -0.00024 2.85793 R13 2.07468 0.00000 0.00000 0.00003 0.00003 2.07471 R14 2.06885 -0.00000 -0.00002 0.00002 0.00001 2.06885 R15 2.56108 0.00005 0.00016 -0.00010 0.00006 2.56114 R16 2.84722 0.00005 0.00015 0.00002 0.00017 2.84739 R17 2.72904 0.00002 0.00013 -0.00009 0.00005 2.72909 R18 2.06072 -0.00001 -0.00011 0.00006 -0.00005 2.06067 R19 2.55536 -0.00001 -0.00002 0.00000 -0.00002 2.55534 R20 2.05633 -0.00001 -0.00006 0.00005 -0.00001 2.05632 R21 2.79799 0.00001 -0.00005 0.00006 0.00001 2.79800 R22 2.05826 -0.00000 0.00001 -0.00001 0.00000 2.05826 R23 2.87367 0.00002 -0.00002 0.00005 0.00003 2.87370 R24 2.31569 0.00001 -0.00001 0.00002 0.00000 2.31570 R25 2.06281 -0.00000 0.00001 -0.00000 0.00000 2.06281 R26 2.07434 0.00000 -0.00001 0.00001 -0.00000 2.07433 R27 2.07432 -0.00000 0.00000 -0.00000 0.00000 2.07432 R28 2.06767 -0.00001 -0.00002 -0.00002 -0.00004 2.06763 R29 2.07605 -0.00000 -0.00003 -0.00001 -0.00004 2.07601 R30 2.07710 -0.00000 0.00003 -0.00002 0.00001 2.07711 R31 2.06448 -0.00001 -0.00004 0.00002 -0.00002 2.06446 R32 2.07671 -0.00001 0.00002 -0.00003 -0.00001 2.07670 R33 2.07671 0.00000 -0.00003 0.00002 -0.00000 2.07671 A1 1.95394 -0.00000 -0.00001 0.00000 -0.00001 1.95393 A2 1.93925 0.00000 -0.00000 0.00001 0.00001 1.93926 A3 1.93908 -0.00000 0.00001 -0.00002 -0.00001 1.93906 A4 1.88605 0.00000 0.00000 0.00001 0.00002 1.88607 A5 1.88532 0.00000 -0.00001 0.00001 -0.00000 1.88531 A6 1.85633 0.00000 0.00001 -0.00001 0.00000 1.85633 A7 2.10564 -0.00003 -0.00008 -0.00002 -0.00010 2.10553 A8 1.99504 -0.00002 -0.00009 -0.00001 -0.00011 1.99493 A9 2.18250 0.00005 0.00018 0.00003 0.00021 2.18271 A10 2.24621 0.00005 0.00015 0.00009 0.00024 2.24645 A11 2.04496 -0.00002 -0.00006 -0.00000 -0.00006 2.04490 A12 1.99195 -0.00003 -0.00009 -0.00009 -0.00018 1.99176 A13 1.95421 -0.00000 0.00004 -0.00007 -0.00003 1.95418 A14 1.90985 -0.00000 -0.00008 0.00001 -0.00007 1.90978 A15 1.94537 0.00001 0.00002 0.00012 0.00013 1.94550 A16 1.88281 -0.00000 -0.00009 0.00005 -0.00004 1.88277 A17 1.91202 -0.00001 0.00017 -0.00018 -0.00001 1.91201 A18 1.85593 0.00000 -0.00006 0.00008 0.00002 1.85595 A19 1.97061 0.00001 -0.00003 0.00008 0.00005 1.97066 A20 1.89050 -0.00002 0.00002 -0.00019 -0.00017 1.89033 A21 1.89649 -0.00001 0.00010 -0.00016 -0.00006 1.89643 A22 1.90637 0.00001 -0.00014 0.00020 0.00006 1.90643 A23 1.93892 0.00001 0.00008 0.00012 0.00020 1.93912 A24 1.85691 -0.00000 -0.00003 -0.00006 -0.00009 1.85682 A25 2.16409 0.00004 0.00022 -0.00006 0.00017 2.16426 A26 2.01896 -0.00003 0.00005 -0.00012 -0.00007 2.01889 A27 2.09994 -0.00001 -0.00027 0.00017 -0.00010 2.09984 A28 2.20642 -0.00001 -0.00016 -0.00002 -0.00019 2.20623 A29 2.05618 -0.00001 0.00015 -0.00014 0.00001 2.05619 A30 2.02058 0.00002 0.00001 0.00017 0.00018 2.02076 A31 2.17493 0.00005 0.00006 0.00018 0.00024 2.17518 A32 2.08135 -0.00004 -0.00007 -0.00019 -0.00025 2.08110 A33 2.02690 -0.00001 0.00001 0.00000 0.00001 2.02691 A34 2.11648 -0.00000 0.00004 -0.00005 -0.00001 2.11648 A35 2.10643 0.00000 -0.00006 0.00007 0.00001 2.10645 A36 2.06027 -0.00000 0.00002 -0.00003 -0.00001 2.06026 A37 2.03216 -0.00000 0.00001 -0.00000 -0.00003 2.03213 A38 2.13522 0.00000 0.00003 0.00001 0.00001 2.13523 A39 2.11581 0.00000 0.00006 -0.00001 0.00001 2.11582 A40 1.91636 0.00001 -0.00001 0.00007 0.00005 1.91641 A41 1.92890 -0.00000 0.00003 -0.00001 0.00001 1.92891 A42 1.92901 -0.00000 -0.00001 -0.00003 -0.00004 1.92896 A43 1.91165 -0.00000 0.00001 0.00001 0.00002 1.91166 A44 1.91173 -0.00000 -0.00004 0.00000 -0.00004 1.91169 A45 1.86553 -0.00000 0.00002 -0.00003 -0.00000 1.86553 A46 1.95693 -0.00000 -0.00015 0.00013 -0.00002 1.95691 A47 1.94238 0.00000 0.00036 -0.00029 0.00006 1.94244 A48 1.93170 -0.00002 -0.00012 -0.00006 -0.00018 1.93152 A49 1.88590 0.00000 0.00005 0.00007 0.00012 1.88601 A50 1.88849 0.00001 -0.00010 0.00009 -0.00001 1.88848 A51 1.85448 0.00001 -0.00004 0.00008 0.00004 1.85453 A52 1.98105 0.00001 0.00008 -0.00000 0.00008 1.98113 A53 1.93090 -0.00000 0.00001 -0.00002 -0.00000 1.93090 A54 1.92966 0.00000 -0.00003 0.00000 -0.00003 1.92964 A55 1.88044 -0.00000 -0.00003 0.00002 -0.00000 1.88044 A56 1.88132 -0.00001 -0.00002 -0.00003 -0.00005 1.88127 A57 1.85518 -0.00000 -0.00002 0.00002 -0.00000 1.85518 D1 0.00541 -0.00000 -0.00015 -0.00039 -0.00054 0.00487 D2 -3.14082 -0.00000 -0.00024 -0.00030 -0.00055 -3.14137 D3 2.11600 -0.00000 -0.00016 -0.00036 -0.00052 2.11548 D4 -1.03023 -0.00000 -0.00025 -0.00028 -0.00053 -1.03076 D5 -2.10412 -0.00000 -0.00013 -0.00039 -0.00052 -2.10465 D6 1.03283 -0.00000 -0.00022 -0.00031 -0.00053 1.03230 D7 -3.13624 0.00000 -0.00000 0.00004 0.00003 -3.13621 D8 -0.00881 0.00000 -0.00015 0.00017 0.00003 -0.00878 D9 0.01052 0.00000 0.00010 -0.00006 0.00004 0.01056 D10 3.13795 0.00000 -0.00004 0.00008 0.00004 3.13798 D11 3.13512 -0.00001 -0.00142 -0.00058 -0.00200 3.13312 D12 -1.03179 -0.00000 -0.00139 -0.00056 -0.00195 -1.03374 D13 1.01862 -0.00001 -0.00142 -0.00054 -0.00197 1.01665 D14 -0.01135 -0.00001 -0.00151 -0.00049 -0.00201 -0.01336 D15 2.10493 -0.00000 -0.00148 -0.00047 -0.00195 2.10297 D16 -2.12785 -0.00000 -0.00152 -0.00046 -0.00198 -2.12983 D17 2.02453 0.00000 0.00170 -0.00013 0.00158 2.02611 D18 -2.17204 -0.00001 0.00156 -0.00010 0.00146 -2.17058 D19 -0.12422 0.00000 0.00144 0.00007 0.00152 -0.12270 D20 -1.10326 0.00000 0.00184 -0.00026 0.00158 -1.10168 D21 0.98336 -0.00000 0.00170 -0.00023 0.00147 0.98483 D22 3.03118 0.00001 0.00158 -0.00006 0.00152 3.03270 D23 3.13611 -0.00000 -0.00039 0.00001 -0.00038 3.13573 D24 -1.03354 0.00000 -0.00057 0.00018 -0.00039 -1.03393 D25 0.97688 -0.00002 -0.00055 -0.00007 -0.00062 0.97625 D26 1.03369 0.00000 -0.00025 0.00001 -0.00025 1.03344 D27 -3.13596 0.00001 -0.00044 0.00018 -0.00026 -3.13622 D28 -1.12555 -0.00001 -0.00041 -0.00008 -0.00049 -1.12604 D29 -0.97959 0.00001 -0.00022 -0.00002 -0.00024 -0.97983 D30 1.13394 0.00001 -0.00040 0.00015 -0.00025 1.13369 D31 -3.13882 -0.00001 -0.00038 -0.00010 -0.00048 -3.13931 D32 -1.66580 0.00000 -0.00008 0.00044 0.00035 -1.66545 D33 1.45457 -0.00001 -0.00021 0.00018 -0.00002 1.45454 D34 2.51288 0.00001 0.00001 0.00049 0.00049 2.51337 D35 -0.64994 0.00000 -0.00011 0.00023 0.00012 -0.64982 D36 0.46984 0.00000 0.00009 0.00037 0.00045 0.47030 D37 -2.69297 -0.00001 -0.00003 0.00011 0.00008 -2.69289 D38 -0.01909 0.00000 -0.00009 0.00002 -0.00008 -0.01917 D39 3.11783 -0.00001 -0.00021 -0.00018 -0.00038 3.11745 D40 -3.13853 0.00001 0.00003 0.00029 0.00032 -3.13821 D41 -0.00160 0.00000 -0.00008 0.00009 0.00001 -0.00159 D42 -3.07541 0.00000 0.00165 -0.00016 0.00148 -3.07393 D43 -0.96072 0.00001 0.00186 -0.00019 0.00166 -0.95906 D44 1.09729 0.00001 0.00196 -0.00032 0.00164 1.09893 D45 0.04580 -0.00001 0.00153 -0.00041 0.00112 0.04692 D46 2.16049 -0.00000 0.00175 -0.00044 0.00131 2.16179 D47 -2.06469 -0.00000 0.00185 -0.00057 0.00128 -2.06341 D48 3.11882 -0.00001 0.00012 -0.00032 -0.00020 3.11862 D49 -0.01944 -0.00001 0.00010 -0.00037 -0.00028 -0.01972 D50 -0.01819 0.00000 0.00023 -0.00013 0.00010 -0.01809 D51 3.12673 0.00000 0.00020 -0.00018 0.00002 3.12676 D52 3.14132 -0.00000 -0.00014 0.00003 -0.00011 3.14121 D53 -0.00110 -0.00000 -0.00014 0.00008 -0.00005 -0.00115 D54 -0.00351 -0.00000 -0.00011 0.00008 -0.00003 -0.00354 D55 3.13726 -0.00000 -0.00011 0.00014 0.00003 3.13728 D56 -3.13834 0.00000 0.00010 0.00002 0.00012 -3.13822 D57 0.00328 0.00000 -0.00017 0.00018 0.00001 0.00329 D58 0.00406 -0.00000 0.00009 -0.00003 0.00007 0.00413 D59 -3.13750 -0.00000 -0.00017 0.00013 -0.00004 -3.13755 D60 3.14072 0.00000 0.00025 0.00021 0.00046 3.14118 D61 -1.03173 0.00000 0.00027 0.00025 0.00052 -1.03120 D62 1.02981 -0.00000 0.00031 0.00019 0.00050 1.03031 D63 -0.00090 0.00000 0.00051 0.00006 0.00057 -0.00033 D64 2.10984 0.00000 0.00053 0.00010 0.00063 2.11047 D65 -2.11180 0.00000 0.00057 0.00004 0.00061 -2.11120 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.008327 0.001800 NO RMS Displacement 0.001710 0.001200 NO Predicted change in Energy=-1.320836D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.149242 -0.061901 -0.023109 2 6 0 -0.065177 0.048711 1.481316 3 6 0 1.057033 -0.297998 2.131056 4 6 0 1.336179 -0.267457 3.609346 5 6 0 1.591669 -1.689812 4.182392 6 6 0 1.882721 -1.683100 5.666459 7 6 0 3.131124 -1.675725 6.193963 8 6 0 4.373092 -1.695293 5.457234 9 6 0 5.601656 -1.661517 6.021160 10 6 0 6.828470 -1.685473 5.192520 11 6 0 8.151706 -1.647848 5.940947 12 1 0 8.979561 -1.670309 5.229800 13 1 0 8.220437 -0.740982 6.555595 14 1 0 8.231691 -2.503079 6.624387 15 8 0 6.791988 -1.733097 3.968576 16 1 0 5.715502 -1.614974 7.103376 17 1 0 4.345657 -1.737119 4.370228 18 1 0 3.224347 -1.648053 7.280076 19 6 0 0.675914 -1.655723 6.568256 20 1 0 0.952330 -1.583574 7.624448 21 1 0 0.018658 -0.808428 6.329566 22 1 0 0.069979 -2.562770 6.433122 23 1 0 0.701708 -2.303635 3.991207 24 1 0 2.411280 -2.151136 3.622048 25 1 0 2.232961 0.338982 3.799518 26 1 0 0.519575 0.208751 4.161566 27 1 0 1.889061 -0.666002 1.527397 28 6 0 -1.319926 0.572855 2.136766 29 1 0 -1.247953 0.639653 3.224810 30 1 0 -1.567000 1.573469 1.755450 31 1 0 -2.178409 -0.069543 1.895893 32 1 0 0.779186 -0.445226 -0.457674 33 1 0 -0.968394 -0.729523 -0.325869 34 1 0 -0.360859 0.914982 -0.480513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510827 0.000000 3 C 2.480175 1.342283 0.000000 4 C 3.929817 2.567542 1.504725 0.000000 5 C 4.833953 3.614334 2.535934 1.554590 0.000000 6 C 6.255265 4.930405 3.885788 2.556260 1.512353 7 C 7.212296 5.949710 4.765207 3.447505 2.533088 8 C 7.290653 6.208679 4.900218 3.830958 3.059667 9 C 8.494986 7.459762 6.135609 5.094560 4.411560 10 C 8.861560 8.018902 6.678858 5.889182 5.333335 11 C 10.343642 9.501778 8.165278 7.334389 6.791786 12 H 10.654345 9.940495 8.616955 7.938208 7.461795 13 H 10.667334 9.747990 8.431319 7.503173 7.104430 14 H 10.972173 10.089639 8.748035 7.850895 7.121420 15 O 8.179677 7.508795 6.190775 5.660653 5.204892 16 H 9.359169 8.233569 6.939721 5.762163 5.054082 17 H 6.504758 5.566906 4.230840 3.434501 2.760791 18 H 8.199603 6.879360 5.747374 4.352641 3.501861 19 C 6.831343 5.415835 4.655901 3.334424 2.555801 20 H 7.874902 6.437216 5.642786 4.242706 3.502541 21 H 6.398592 4.924149 4.355026 3.070523 2.803848 22 H 6.927144 5.599865 4.960972 3.852978 2.853662 23 H 4.675919 3.524371 2.758441 2.166654 1.097889 24 H 4.920198 3.943970 2.736999 2.168928 1.094790 25 H 4.521954 3.277156 2.138297 1.099159 2.161909 26 H 4.246419 2.747961 2.160701 1.094789 2.180450 27 H 2.631290 2.081341 1.091834 2.190668 2.861053 28 C 2.537416 1.509549 2.531473 3.151113 4.216828 29 H 3.499760 2.188136 2.718170 2.765584 3.795633 30 H 2.801383 2.157663 3.244845 3.905687 5.149393 31 H 2.792875 2.156759 3.252011 3.915025 4.697535 32 H 1.094423 2.171774 2.607757 4.108831 4.872303 33 H 1.099269 2.165033 3.213262 4.583719 5.272618 34 H 1.099228 2.164862 3.209677 4.583126 5.686827 6 7 8 9 10 6 C 0.000000 7 C 1.355295 0.000000 8 C 2.499174 1.444174 0.000000 9 C 3.735875 2.476610 1.352230 0.000000 10 C 4.968407 3.830582 2.469626 1.480639 0.000000 11 C 6.275091 5.027032 3.809745 2.551348 1.520695 12 H 7.110273 5.927382 4.612148 3.469376 2.151467 13 H 6.468755 5.187064 4.113292 2.826838 2.165088 14 H 6.472976 5.185129 4.111393 2.826516 2.165121 15 O 5.194825 4.284573 2.840527 2.373840 1.225414 16 H 4.093847 2.740389 2.125630 1.089183 2.212474 17 H 2.783736 2.192002 1.088157 2.075772 2.615950 18 H 2.098797 1.090458 2.155133 2.690102 4.165212 19 C 1.506775 2.483657 3.860707 4.956035 6.304561 20 H 2.170081 2.608049 4.051038 4.918622 6.360321 21 H 2.163214 3.233889 4.528641 5.656213 6.959571 22 H 2.155835 3.196037 4.496849 5.619735 6.927189 23 H 2.141570 3.338932 3.999796 5.342520 6.273953 24 H 2.162879 2.712736 2.724776 4.021687 4.711135 25 H 2.774339 3.255627 3.386216 4.503976 5.211294 26 H 2.775242 3.808158 4.489290 5.725691 6.667316 27 H 4.262201 4.933467 4.761666 5.913402 6.234598 28 C 5.273046 6.428749 6.969968 8.245559 8.990776 29 H 4.599777 5.775219 6.483196 7.748039 8.631727 30 H 6.148318 7.233950 7.724810 8.947125 9.639402 31 H 5.771785 7.017432 7.632062 8.948833 9.726399 32 H 6.344693 7.161705 7.033133 8.167673 8.369991 33 H 6.704190 7.759482 7.931486 9.182535 9.599873 34 H 7.040522 7.965823 8.029985 9.190304 9.520091 11 12 13 14 15 11 C 0.000000 12 H 1.091594 0.000000 13 H 1.097689 1.788197 0.000000 14 H 1.097682 1.788208 1.763475 0.000000 15 O 2.397155 2.525888 3.117279 3.117523 0.000000 16 H 2.699521 3.763965 2.708990 2.710971 3.316587 17 H 4.118391 4.713428 4.558732 4.557323 2.479088 18 H 5.106088 6.109551 5.129187 5.121961 4.868401 19 C 7.502070 8.410840 7.599785 7.603350 6.646103 20 H 7.393871 8.377249 7.394443 7.405045 6.891252 21 H 8.185483 9.069185 8.205170 8.391226 7.232378 22 H 8.148229 9.034662 8.352477 8.164170 7.207478 23 H 7.728778 8.393930 8.096249 7.979602 6.116987 24 H 6.211529 6.779261 6.658869 6.558589 4.414232 25 H 6.600361 7.183285 6.679233 7.214011 5.010670 26 H 8.053731 8.731744 8.120137 8.537929 6.568955 27 H 7.724259 8.061738 8.085463 8.341649 5.580030 28 C 10.445820 10.985358 10.595789 10.992429 8.629953 29 H 10.048068 10.675109 10.131667 10.549764 8.415686 30 H 11.061127 11.568196 11.144146 11.676435 9.257644 31 H 11.205570 11.754900 11.414887 11.689778 9.355824 32 H 9.835788 10.054569 10.229645 10.484759 7.576548 33 H 11.103718 11.432951 11.479952 11.665896 8.925970 34 H 10.966632 11.248772 11.219967 11.661675 8.830058 16 17 18 19 20 16 H 0.000000 17 H 3.059656 0.000000 18 H 2.497632 3.119693 0.000000 19 C 5.068083 4.278430 2.645989 0.000000 20 H 4.791691 4.704061 2.298872 1.094145 0.000000 21 H 5.805457 4.839875 3.447446 1.098576 1.774631 22 H 5.763634 4.818574 3.391766 1.099160 1.776690 23 H 5.941210 3.707149 4.196446 2.657374 3.712377 24 H 4.829596 2.114946 3.780918 3.455006 4.297658 25 H 5.182810 3.016519 4.128613 3.750887 4.468370 26 H 6.243226 4.297540 4.526435 3.048420 3.923170 27 H 6.828890 3.906896 5.986713 5.278403 6.236460 28 C 8.885441 6.513307 7.213633 5.346779 6.318861 29 H 8.283497 6.184617 6.456025 4.488725 5.398223 30 H 9.581301 7.263371 7.991039 6.214616 7.124542 31 H 9.582278 7.174020 7.789152 5.700360 6.701504 32 H 9.105219 6.139815 8.203559 7.130194 8.163732 33 H 10.032556 7.162940 8.733452 7.147766 8.223511 34 H 10.041823 7.260483 8.924662 7.574204 8.582403 21 22 23 24 25 21 H 0.000000 22 H 1.758146 0.000000 23 H 2.858343 2.535584 0.000000 24 H 3.854628 3.681476 1.755610 0.000000 25 H 3.552581 4.475995 3.060212 2.502794 0.000000 26 H 2.446588 3.611570 2.524733 3.072245 1.756055 27 H 5.155533 5.565333 3.187790 2.620286 2.508145 28 C 4.612952 5.497515 3.974941 4.852638 3.929688 29 H 3.652500 4.720777 3.612684 4.619122 3.540826 30 H 5.395395 6.455137 5.017727 5.760519 4.487970 31 H 5.003050 5.644279 4.204353 5.327090 4.821914 32 H 6.839367 7.243621 4.822056 4.713597 4.566412 33 H 6.728694 7.079759 4.889194 5.387878 5.330027 34 H 7.035009 7.751047 5.611134 5.823817 5.037692 26 27 28 29 30 26 H 0.000000 27 H 3.095082 0.000000 28 C 2.759738 3.493379 0.000000 29 H 2.046300 3.798263 1.092466 0.000000 30 H 3.464917 4.124512 1.098943 1.769978 0.000000 31 H 3.534097 4.127452 1.098948 1.770516 1.758702 32 H 4.672522 2.284967 3.489108 4.341306 3.804948 33 H 4.819905 3.406418 2.807906 3.815772 3.161327 34 H 4.777324 3.404902 2.808381 3.819968 2.624482 31 32 33 34 31 H 0.000000 32 H 3.798392 0.000000 33 H 2.614563 1.775453 0.000000 34 H 3.149616 1.774934 1.759946 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 4.683819 -2.204460 -0.390183 2 6 0 3.925693 -0.997554 0.111037 3 6 0 2.585430 -0.957503 0.049281 4 6 0 1.655745 0.142535 0.484942 5 6 0 0.869295 0.747318 -0.711921 6 6 0 -0.078296 1.850395 -0.296584 7 6 0 -1.395013 1.660846 -0.037449 8 6 0 -2.115854 0.412866 -0.130037 9 6 0 -3.427225 0.259445 0.162012 10 6 0 -4.092671 -1.057606 0.040148 11 6 0 -5.571327 -1.104089 0.392182 12 1 0 -5.950039 -2.119928 0.264798 13 1 0 -5.730355 -0.780483 1.428961 14 1 0 -6.140872 -0.417232 -0.247156 15 8 0 -3.494368 -2.063160 -0.323902 16 1 0 -4.025221 1.106394 0.495774 17 1 0 -1.588647 -0.482786 -0.452442 18 1 0 -1.981123 2.524872 0.277243 19 6 0 0.536235 3.218405 -0.150747 20 1 0 -0.183421 3.956423 0.216102 21 1 0 1.389035 3.200928 0.541565 22 1 0 0.929422 3.571812 -1.114417 23 1 0 1.593559 1.145768 -1.434444 24 1 0 0.334790 -0.059690 -1.223399 25 1 0 0.924572 -0.258927 1.200738 26 1 0 2.194616 0.938538 1.008927 27 1 0 2.080219 -1.823814 -0.382422 28 6 0 4.801307 0.099310 0.666849 29 1 0 4.240674 0.968840 1.017691 30 1 0 5.401975 -0.273589 1.508168 31 1 0 5.516050 0.444922 -0.093006 32 1 0 4.013098 -2.974324 -0.784141 33 1 0 5.388768 -1.926552 -1.186554 34 1 0 5.285019 -2.655341 0.412044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0065258 0.2327613 0.1945294 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 811.4652353117 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 250 RedAO= T EigKep= 1.65D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513763/Gau-15615.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000089 -0.000006 -0.000018 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -582.620568979 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0099 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 0.000001440 -0.000003217 -0.000006790 2 6 0.000005224 -0.000008927 0.000004445 3 6 -0.000008732 -0.000004182 -0.000004135 4 6 -0.000001260 0.000032748 -0.000021084 5 6 -0.000001878 -0.000032185 0.000040544 6 6 0.000004903 0.000004058 -0.000018817 7 6 0.000020524 0.000003155 -0.000012415 8 6 0.000007782 0.000002509 0.000020199 9 6 -0.000012525 0.000004984 -0.000000927 10 6 0.000002121 -0.000006195 -0.000003711 11 6 0.000007128 0.000004470 0.000000070 12 1 -0.000000581 0.000000018 0.000001038 13 1 0.000000516 -0.000000084 0.000001621 14 1 -0.000000488 -0.000001104 -0.000000088 15 8 -0.000000383 0.000000848 -0.000003661 16 1 0.000003121 0.000000612 -0.000002027 17 1 -0.000002368 -0.000002371 0.000000912 18 1 -0.000007949 -0.000002856 0.000004029 19 6 -0.000020936 -0.000008962 0.000010116 20 1 0.000001406 -0.000000356 -0.000002350 21 1 0.000004142 0.000004135 -0.000002005 22 1 0.000002582 0.000004225 -0.000001373 23 1 -0.000001686 0.000007556 -0.000006399 24 1 -0.000003815 0.000001960 -0.000008417 25 1 -0.000001616 -0.000005932 0.000000921 26 1 -0.000005522 -0.000000045 0.000005015 27 1 0.000003043 0.000004386 -0.000001183 28 6 0.000003368 0.000004007 -0.000002725 29 1 0.000002582 -0.000003032 0.000005751 30 1 0.000002626 0.000000600 0.000002740 31 1 -0.000000498 0.000001275 -0.000001525 32 1 -0.000000346 0.000001334 0.000000854 33 1 0.000000150 -0.000002435 0.000001376 34 1 -0.000002076 -0.000000994 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040544 RMS 0.000008588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023618 RMS 0.000005570 Search for a local minimum. Step number 11 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -1.57D-07 DEPred=-1.32D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 7.50D-03 DXMaxT set to 6.83D-01 ITU= 0 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00113 0.00187 0.00244 0.00505 0.00590 Eigenvalues --- 0.00629 0.00645 0.01026 0.01273 0.01366 Eigenvalues --- 0.01462 0.01578 0.01899 0.02092 0.02162 Eigenvalues --- 0.02685 0.02716 0.02877 0.03713 0.04024 Eigenvalues --- 0.04182 0.05379 0.05459 0.06816 0.06964 Eigenvalues --- 0.06992 0.07183 0.07225 0.07256 0.07261 Eigenvalues --- 0.07279 0.09159 0.09352 0.12786 0.12855 Eigenvalues --- 0.14847 0.15742 0.15989 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16016 0.16050 0.16089 0.16153 0.16295 Eigenvalues --- 0.16521 0.18572 0.21895 0.21956 0.21986 Eigenvalues --- 0.22528 0.22923 0.24316 0.24992 0.25001 Eigenvalues --- 0.25015 0.26778 0.28019 0.29318 0.30495 Eigenvalues --- 0.31332 0.31433 0.31967 0.32556 0.32731 Eigenvalues --- 0.33806 0.33807 0.33818 0.33837 0.33859 Eigenvalues --- 0.33889 0.33938 0.33985 0.34002 0.34047 Eigenvalues --- 0.34346 0.34384 0.34610 0.34684 0.34699 Eigenvalues --- 0.34735 0.34768 0.34915 0.34993 0.35774 Eigenvalues --- 0.36097 0.39937 0.54702 0.58809 0.61021 Eigenvalues --- 0.92656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.59924718D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.01063 -1.08114 -0.22075 0.41798 -0.15333 RFO-DIIS coefs: 0.04103 -0.01441 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00072644 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85505 0.00000 0.00002 -0.00001 0.00001 2.85506 R2 2.06816 -0.00000 -0.00001 0.00000 -0.00001 2.06815 R3 2.07732 0.00000 0.00001 -0.00001 -0.00000 2.07732 R4 2.07724 -0.00000 -0.00000 0.00000 -0.00000 2.07724 R5 2.53655 -0.00002 0.00000 -0.00003 -0.00002 2.53652 R6 2.85263 -0.00000 0.00002 -0.00002 -0.00001 2.85263 R7 2.84352 -0.00000 0.00005 -0.00007 -0.00002 2.84350 R8 2.06327 0.00000 0.00001 -0.00001 0.00000 2.06327 R9 2.93775 0.00002 0.00012 0.00003 0.00015 2.93790 R10 2.07711 -0.00000 0.00000 -0.00002 -0.00002 2.07709 R11 2.06885 0.00001 -0.00001 0.00003 0.00002 2.06887 R12 2.85793 -0.00001 -0.00018 0.00009 -0.00010 2.85784 R13 2.07471 -0.00000 0.00003 -0.00003 -0.00000 2.07471 R14 2.06885 0.00000 -0.00001 0.00002 0.00001 2.06887 R15 2.56114 0.00002 0.00010 -0.00007 0.00003 2.56117 R16 2.84739 0.00001 0.00018 -0.00012 0.00007 2.84746 R17 2.72909 -0.00000 0.00005 -0.00008 -0.00002 2.72907 R18 2.06067 0.00000 -0.00003 0.00004 0.00001 2.06067 R19 2.55534 -0.00000 -0.00001 -0.00001 -0.00002 2.55532 R20 2.05632 -0.00000 -0.00002 0.00003 0.00000 2.05632 R21 2.79800 0.00001 0.00004 -0.00001 0.00003 2.79803 R22 2.05826 -0.00000 -0.00001 0.00000 -0.00000 2.05825 R23 2.87370 0.00001 0.00006 -0.00004 0.00002 2.87372 R24 2.31570 0.00000 0.00001 -0.00001 0.00000 2.31570 R25 2.06281 -0.00000 -0.00000 -0.00000 -0.00001 2.06281 R26 2.07433 0.00000 0.00000 -0.00000 0.00000 2.07433 R27 2.07432 0.00000 -0.00000 0.00001 0.00000 2.07432 R28 2.06763 -0.00000 -0.00004 0.00003 -0.00001 2.06762 R29 2.07601 0.00000 -0.00003 0.00002 -0.00000 2.07600 R30 2.07711 -0.00000 -0.00000 -0.00002 -0.00002 2.07709 R31 2.06446 0.00001 0.00001 0.00001 0.00001 2.06448 R32 2.07670 -0.00000 -0.00003 0.00002 -0.00000 2.07670 R33 2.07671 -0.00000 0.00002 -0.00002 -0.00001 2.07671 A1 1.95393 -0.00000 -0.00001 0.00001 -0.00001 1.95393 A2 1.93926 -0.00000 0.00000 -0.00003 -0.00003 1.93923 A3 1.93906 0.00000 -0.00001 0.00002 0.00001 1.93907 A4 1.88607 0.00000 0.00001 0.00000 0.00001 1.88608 A5 1.88531 0.00000 0.00001 -0.00000 0.00001 1.88533 A6 1.85633 0.00000 0.00000 0.00000 0.00001 1.85634 A7 2.10553 0.00001 -0.00002 0.00005 0.00003 2.10556 A8 1.99493 0.00001 -0.00002 0.00006 0.00003 1.99497 A9 2.18271 -0.00002 0.00005 -0.00011 -0.00006 2.18265 A10 2.24645 -0.00002 0.00007 -0.00012 -0.00005 2.24640 A11 2.04490 0.00001 -0.00001 0.00005 0.00004 2.04494 A12 1.99176 0.00001 -0.00006 0.00007 0.00001 1.99177 A13 1.95418 -0.00001 -0.00003 -0.00002 -0.00005 1.95412 A14 1.90978 0.00000 0.00003 -0.00001 0.00003 1.90981 A15 1.94550 0.00000 0.00009 -0.00005 0.00005 1.94555 A16 1.88277 -0.00000 -0.00004 0.00002 -0.00001 1.88275 A17 1.91201 -0.00000 -0.00011 0.00007 -0.00004 1.91197 A18 1.85595 0.00000 0.00005 -0.00002 0.00004 1.85599 A19 1.97066 0.00001 0.00011 -0.00006 0.00005 1.97070 A20 1.89033 -0.00001 -0.00024 0.00012 -0.00013 1.89021 A21 1.89643 -0.00001 -0.00015 0.00005 -0.00010 1.89632 A22 1.90643 0.00000 0.00010 -0.00001 0.00009 1.90652 A23 1.93912 0.00001 0.00028 -0.00017 0.00011 1.93922 A24 1.85682 0.00000 -0.00011 0.00009 -0.00003 1.85679 A25 2.16426 0.00002 0.00019 -0.00012 0.00008 2.16433 A26 2.01889 -0.00002 -0.00012 0.00003 -0.00009 2.01880 A27 2.09984 -0.00000 -0.00007 0.00008 0.00001 2.09985 A28 2.20623 0.00001 -0.00000 -0.00001 -0.00001 2.20622 A29 2.05619 -0.00001 -0.00012 0.00003 -0.00008 2.05610 A30 2.02076 0.00000 0.00012 -0.00002 0.00010 2.02085 A31 2.17518 0.00002 0.00026 -0.00011 0.00015 2.17533 A32 2.08110 -0.00001 -0.00022 0.00009 -0.00013 2.08096 A33 2.02691 -0.00001 -0.00004 0.00002 -0.00002 2.02689 A34 2.11648 -0.00000 -0.00001 -0.00002 -0.00003 2.11644 A35 2.10645 0.00000 0.00003 0.00002 0.00005 2.10649 A36 2.06026 -0.00000 -0.00002 0.00000 -0.00002 2.06025 A37 2.03213 0.00000 -0.00001 0.00000 -0.00001 2.03212 A38 2.13523 -0.00000 0.00000 0.00000 0.00000 2.13524 A39 2.11582 -0.00000 0.00001 -0.00000 0.00000 2.11582 A40 1.91641 0.00000 0.00005 -0.00005 0.00000 1.91641 A41 1.92891 0.00000 -0.00001 0.00003 0.00001 1.92892 A42 1.92896 -0.00000 -0.00001 -0.00001 -0.00002 1.92894 A43 1.91166 -0.00000 -0.00001 0.00002 0.00002 1.91168 A44 1.91169 0.00000 -0.00002 0.00001 -0.00001 1.91168 A45 1.86553 -0.00000 -0.00001 0.00001 -0.00000 1.86553 A46 1.95691 -0.00000 -0.00002 0.00002 -0.00000 1.95691 A47 1.94244 -0.00001 -0.00004 -0.00004 -0.00008 1.94236 A48 1.93152 -0.00000 -0.00007 0.00003 -0.00004 1.93148 A49 1.88601 0.00000 0.00006 -0.00002 0.00004 1.88605 A50 1.88848 0.00000 0.00002 0.00002 0.00004 1.88851 A51 1.85453 0.00000 0.00005 0.00000 0.00005 1.85458 A52 1.98113 -0.00001 0.00001 -0.00005 -0.00004 1.98109 A53 1.93090 0.00000 -0.00001 0.00002 0.00001 1.93091 A54 1.92964 0.00000 0.00003 -0.00002 0.00001 1.92965 A55 1.88044 0.00000 0.00001 -0.00001 -0.00000 1.88044 A56 1.88127 0.00000 -0.00005 0.00005 -0.00000 1.88126 A57 1.85518 0.00000 0.00000 0.00001 0.00002 1.85520 D1 0.00487 -0.00000 -0.00045 -0.00001 -0.00046 0.00441 D2 -3.14137 -0.00000 -0.00033 -0.00027 -0.00060 3.14121 D3 2.11548 -0.00000 -0.00044 -0.00003 -0.00047 2.11501 D4 -1.03076 -0.00000 -0.00033 -0.00028 -0.00061 -1.03137 D5 -2.10465 -0.00000 -0.00045 -0.00003 -0.00048 -2.10512 D6 1.03230 -0.00000 -0.00033 -0.00029 -0.00062 1.03168 D7 -3.13621 0.00000 0.00009 -0.00012 -0.00003 -3.13624 D8 -0.00878 0.00000 0.00010 -0.00004 0.00006 -0.00872 D9 0.01056 0.00000 -0.00004 0.00017 0.00013 0.01069 D10 3.13798 0.00000 -0.00002 0.00024 0.00022 3.13821 D11 3.13312 -0.00000 -0.00096 0.00002 -0.00094 3.13218 D12 -1.03374 -0.00000 -0.00095 -0.00001 -0.00096 -1.03470 D13 1.01665 -0.00000 -0.00093 0.00001 -0.00092 1.01572 D14 -0.01336 -0.00000 -0.00084 -0.00025 -0.00109 -0.01445 D15 2.10297 -0.00000 -0.00083 -0.00028 -0.00111 2.10186 D16 -2.12983 -0.00000 -0.00081 -0.00026 -0.00107 -2.13090 D17 2.02611 -0.00000 -0.00015 -0.00001 -0.00015 2.02595 D18 -2.17058 -0.00000 -0.00019 0.00001 -0.00019 -2.17077 D19 -0.12270 0.00000 -0.00005 -0.00005 -0.00010 -0.12280 D20 -1.10168 -0.00000 -0.00016 -0.00008 -0.00025 -1.10192 D21 0.98483 -0.00000 -0.00021 -0.00007 -0.00028 0.98455 D22 3.03270 0.00000 -0.00007 -0.00012 -0.00019 3.03252 D23 3.13573 0.00000 -0.00003 -0.00000 -0.00003 3.13570 D24 -1.03393 0.00000 -0.00000 0.00003 0.00003 -1.03390 D25 0.97625 -0.00000 -0.00035 0.00022 -0.00013 0.97613 D26 1.03344 0.00000 -0.00003 0.00000 -0.00003 1.03341 D27 -3.13622 0.00000 -0.00000 0.00004 0.00003 -3.13619 D28 -1.12604 -0.00000 -0.00035 0.00023 -0.00012 -1.12616 D29 -0.97983 0.00000 -0.00001 -0.00003 -0.00004 -0.97987 D30 1.13369 0.00000 0.00001 0.00001 0.00002 1.13371 D31 -3.13931 -0.00000 -0.00033 0.00020 -0.00013 -3.13944 D32 -1.66545 0.00000 0.00041 0.00022 0.00063 -1.66482 D33 1.45454 0.00000 0.00038 0.00014 0.00052 1.45506 D34 2.51337 0.00001 0.00058 0.00012 0.00070 2.51407 D35 -0.64982 0.00001 0.00055 0.00003 0.00058 -0.64924 D36 0.47030 -0.00000 0.00050 0.00011 0.00061 0.47091 D37 -2.69289 -0.00000 0.00047 0.00003 0.00049 -2.69240 D38 -0.01917 0.00000 0.00019 -0.00014 0.00006 -0.01911 D39 3.11745 0.00000 -0.00003 0.00000 -0.00003 3.11742 D40 -3.13821 0.00000 0.00023 -0.00005 0.00018 -3.13803 D41 -0.00159 0.00000 -0.00000 0.00009 0.00009 -0.00150 D42 -3.07393 -0.00000 -0.00001 -0.00007 -0.00008 -3.07401 D43 -0.95906 -0.00000 0.00003 -0.00012 -0.00009 -0.95915 D44 1.09893 -0.00000 0.00002 -0.00013 -0.00010 1.09883 D45 0.04692 -0.00000 -0.00004 -0.00015 -0.00019 0.04673 D46 2.16179 -0.00000 0.00000 -0.00020 -0.00020 2.16159 D47 -2.06341 -0.00000 -0.00000 -0.00021 -0.00021 -2.06362 D48 3.11862 -0.00000 -0.00041 0.00008 -0.00033 3.11829 D49 -0.01972 -0.00000 -0.00035 0.00002 -0.00032 -0.02004 D50 -0.01809 -0.00000 -0.00018 -0.00006 -0.00024 -0.01833 D51 3.12676 -0.00000 -0.00012 -0.00012 -0.00024 3.12652 D52 3.14121 0.00000 0.00004 -0.00003 0.00001 3.14122 D53 -0.00115 0.00000 0.00004 -0.00003 0.00001 -0.00114 D54 -0.00354 -0.00000 -0.00002 0.00002 0.00000 -0.00353 D55 3.13728 -0.00000 -0.00002 0.00003 0.00001 3.13729 D56 -3.13822 -0.00000 0.00003 -0.00000 0.00003 -3.13819 D57 0.00329 0.00000 0.00008 -0.00005 0.00003 0.00332 D58 0.00413 -0.00000 0.00003 -0.00001 0.00002 0.00415 D59 -3.13755 0.00000 0.00008 -0.00005 0.00003 -3.13752 D60 3.14118 0.00000 0.00022 0.00003 0.00025 3.14143 D61 -1.03120 0.00000 0.00024 0.00003 0.00028 -1.03092 D62 1.03031 0.00000 0.00021 0.00006 0.00027 1.03059 D63 -0.00033 -0.00000 0.00017 0.00007 0.00024 -0.00008 D64 2.11047 0.00000 0.00020 0.00008 0.00028 2.11075 D65 -2.11120 0.00000 0.00017 0.00010 0.00027 -2.11093 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003351 0.001800 NO RMS Displacement 0.000726 0.001200 YES Predicted change in Energy=-1.680240D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.149008 -0.062133 -0.023038 2 6 0 -0.064763 0.048623 1.481375 3 6 0 1.057349 -0.298420 2.131078 4 6 0 1.336546 -0.267742 3.609346 5 6 0 1.591291 -1.690229 4.182616 6 6 0 1.882432 -1.683531 5.666613 7 6 0 3.130846 -1.676099 6.194135 8 6 0 4.372801 -1.695516 5.457403 9 6 0 5.601436 -1.661328 6.021120 10 6 0 6.828111 -1.685154 5.192243 11 6 0 8.151486 -1.647093 5.940427 12 1 0 8.979214 -1.669238 5.229127 13 1 0 8.220017 -0.740245 6.555124 14 1 0 8.231884 -2.502343 6.623797 15 8 0 6.791411 -1.733002 3.968313 16 1 0 5.715497 -1.614543 7.103301 17 1 0 4.345222 -1.737572 4.370407 18 1 0 3.223969 -1.648415 7.280260 19 6 0 0.675579 -1.656078 6.568405 20 1 0 0.951977 -1.584024 7.624600 21 1 0 0.018482 -0.808668 6.329693 22 1 0 0.069572 -2.563048 6.433158 23 1 0 0.700940 -2.303493 3.991459 24 1 0 2.410560 -2.152039 3.622162 25 1 0 2.233666 0.338214 3.799404 26 1 0 0.520203 0.208957 4.161547 27 1 0 1.889247 -0.666758 1.527440 28 6 0 -1.319165 0.573491 2.136905 29 1 0 -1.247326 0.639478 3.225015 30 1 0 -1.565227 1.574597 1.756228 31 1 0 -2.178195 -0.067947 1.895441 32 1 0 0.779396 -0.445420 -0.457677 33 1 0 -0.968145 -0.729862 -0.325602 34 1 0 -0.360781 0.914685 -0.480509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510834 0.000000 3 C 2.480190 1.342270 0.000000 4 C 3.929804 2.567493 1.504716 0.000000 5 C 4.833928 3.614253 2.535948 1.554671 0.000000 6 C 6.255223 4.930330 3.885783 2.556326 1.512302 7 C 7.212182 5.949512 4.765063 3.447335 2.533109 8 C 7.290400 6.208285 4.899851 3.830496 3.059724 9 C 8.494521 7.459158 6.135037 5.093920 4.411598 10 C 8.860787 8.017995 6.677983 5.888285 5.333260 11 C 10.342785 9.500808 8.164364 7.333482 6.791754 12 H 10.653283 9.939326 8.615856 7.937143 7.461704 13 H 10.666425 9.746939 8.430374 7.502202 7.104314 14 H 10.971526 10.088919 8.747328 7.850226 7.121543 15 O 8.178759 7.507741 6.189743 5.659629 5.204710 16 H 9.358798 8.233079 6.939274 5.761667 5.054227 17 H 6.504426 5.566414 4.230350 3.433911 2.760732 18 H 8.199477 6.879155 5.747243 4.352497 3.501826 19 C 6.831377 5.415902 4.656056 3.334724 2.555716 20 H 7.874940 6.437276 5.642931 4.242965 3.502464 21 H 6.398637 4.924233 4.355223 3.070860 2.803715 22 H 6.927107 5.599913 4.961062 3.853254 2.853485 23 H 4.675713 3.524099 2.758326 2.166630 1.097888 24 H 4.920018 3.943743 2.736862 2.168927 1.094796 25 H 4.521999 3.277178 2.138302 1.099149 2.161962 26 H 4.246420 2.747948 2.160732 1.094798 2.180499 27 H 2.631357 2.081357 1.091836 2.190668 2.861159 28 C 2.537447 1.509546 2.531419 3.150961 4.216647 29 H 3.499772 2.188115 2.718065 2.765349 3.795033 30 H 2.801847 2.157668 3.244474 3.904938 5.148791 31 H 2.792524 2.156764 3.252289 3.915455 4.698083 32 H 1.094420 2.171774 2.607780 4.108852 4.872478 33 H 1.099269 2.165018 3.213106 4.583555 5.272291 34 H 1.099227 2.164873 3.209845 4.583227 5.686905 6 7 8 9 10 6 C 0.000000 7 C 1.355312 0.000000 8 C 2.499169 1.444161 0.000000 9 C 3.735928 2.476684 1.352217 0.000000 10 C 4.968377 3.830618 2.469609 1.480654 0.000000 11 C 6.275136 5.027130 3.809740 2.551366 1.520707 12 H 7.110267 5.927452 4.612141 3.469394 2.151478 13 H 6.468710 5.187079 4.113223 2.826751 2.165110 14 H 6.473190 5.185352 4.111444 2.826620 2.165115 15 O 5.194684 4.284537 2.840506 2.373857 1.225415 16 H 4.094046 2.740582 2.125646 1.089181 2.212474 17 H 2.783595 2.191910 1.088159 2.075751 2.615894 18 H 2.098763 1.090461 2.155189 2.690344 4.165454 19 C 1.506810 2.483710 3.860742 4.956169 6.304627 20 H 2.170106 2.608099 4.051075 4.918800 6.360467 21 H 2.163185 3.233824 4.528518 5.656113 6.959386 22 H 2.155830 3.196124 4.496942 5.619999 6.927367 23 H 2.141592 3.339139 4.000148 5.342917 6.274269 24 H 2.162915 2.713002 2.725236 4.022125 4.711464 25 H 2.774399 3.255323 3.385398 4.502896 5.209889 26 H 2.775321 3.807927 4.488738 5.724937 6.666310 27 H 4.262233 4.933394 4.761406 5.912925 6.233802 28 C 5.272876 6.428404 6.969403 8.244772 8.989698 29 H 4.599257 5.774597 6.482405 7.747093 8.630561 30 H 6.147590 7.232921 7.723504 8.945478 9.637442 31 H 5.772395 7.017894 7.632306 8.948896 9.726140 32 H 6.344804 7.161738 7.033027 8.167332 8.369318 33 H 6.703874 7.759128 7.931037 9.181934 9.599000 34 H 7.040586 7.965833 8.029866 9.189943 9.519425 11 12 13 14 15 11 C 0.000000 12 H 1.091591 0.000000 13 H 1.097690 1.788205 0.000000 14 H 1.097684 1.788203 1.763476 0.000000 15 O 2.397169 2.525906 3.117383 3.117442 0.000000 16 H 2.699515 3.763957 2.708785 2.711147 3.316591 17 H 4.118349 4.713380 4.558693 4.557278 2.479020 18 H 5.106425 6.109863 5.129433 5.122436 4.868551 19 C 7.502241 8.410956 7.599833 7.603748 6.646036 20 H 7.394142 8.377474 7.394602 7.405536 6.891271 21 H 8.185367 9.068987 8.204917 8.391364 7.232086 22 H 8.148563 9.034949 8.352678 8.164764 7.207465 23 H 7.729163 8.394278 8.096458 7.980217 6.117175 24 H 6.211888 6.779576 6.659221 6.558989 4.414439 25 H 6.598941 7.181670 6.677834 7.212807 5.009143 26 H 8.052690 8.730532 8.118948 8.537203 6.567845 27 H 7.723415 8.060712 8.084655 8.340939 5.579063 28 C 10.444664 10.984000 10.594458 10.991610 8.628754 29 H 10.046867 10.673741 10.130342 10.548847 8.414419 30 H 11.058992 11.565842 11.141763 11.674675 9.255643 31 H 11.205263 11.754376 11.414352 11.689883 9.355374 32 H 9.835012 10.053580 10.228838 10.484168 7.575722 33 H 11.102797 11.431858 11.478973 11.665178 8.924948 34 H 10.965848 11.247760 11.219136 11.661095 8.829276 16 17 18 19 20 16 H 0.000000 17 H 3.059657 0.000000 18 H 2.498034 3.119680 0.000000 19 C 5.068393 4.278331 2.645957 0.000000 20 H 4.792056 4.703983 2.298839 1.094137 0.000000 21 H 5.805504 4.839663 3.447303 1.098573 1.774647 22 H 5.764132 4.818457 3.391807 1.099150 1.776700 23 H 5.941716 3.707379 4.196548 2.657149 3.712192 24 H 4.830098 2.115318 3.781131 3.454922 4.297629 25 H 5.181906 3.015560 4.128408 3.751293 4.468764 26 H 6.242607 4.296901 4.526207 3.048846 3.923512 27 H 6.828522 3.906522 5.986657 5.278548 6.236603 28 C 8.884765 6.512666 7.213254 5.346791 6.318841 29 H 8.282670 6.183759 6.455381 4.488363 5.397893 30 H 9.579704 7.262079 7.989939 6.214138 7.123973 31 H 9.582491 7.174124 7.789578 5.701120 6.702218 32 H 9.104962 6.139638 8.203584 7.130378 8.163909 33 H 10.032066 7.162391 8.733081 7.147520 8.223271 34 H 10.041530 7.260325 8.924654 7.574302 8.582522 21 22 23 24 25 21 H 0.000000 22 H 1.758171 0.000000 23 H 2.857899 2.535328 0.000000 24 H 3.854530 3.681148 1.755596 0.000000 25 H 3.553131 4.476302 3.060188 2.502812 0.000000 26 H 2.447068 3.612104 2.524678 3.072244 1.756078 27 H 5.155728 5.565357 3.187846 2.620245 2.508070 28 C 4.612931 5.497659 3.974573 4.852355 3.929613 29 H 3.652181 4.720442 3.611683 4.618487 3.540902 30 H 5.394874 6.454947 5.017106 5.759896 4.487181 31 H 5.003663 5.645250 4.204803 5.327445 4.822297 32 H 6.839542 7.243742 4.822178 4.713632 4.566368 33 H 6.728492 7.079425 4.888678 5.387307 5.329921 34 H 7.035101 7.751040 5.610919 5.823833 5.037969 26 27 28 29 30 26 H 0.000000 27 H 3.095105 0.000000 28 C 2.759590 3.493361 0.000000 29 H 2.046118 3.798171 1.092473 0.000000 30 H 3.464037 4.124246 1.098942 1.769984 0.000000 31 H 3.534581 4.127721 1.098945 1.770518 1.758710 32 H 4.672539 2.285049 3.489125 4.341293 3.805141 33 H 4.819862 3.406235 2.808182 3.815746 3.162445 34 H 4.777329 3.405209 2.808161 3.820027 2.624723 31 32 33 34 31 H 0.000000 32 H 3.798288 0.000000 33 H 2.614457 1.775458 0.000000 34 H 3.148603 1.774939 1.759949 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 4.683519 -2.204440 -0.390474 2 6 0 3.925258 -0.997724 0.111021 3 6 0 2.585027 -0.957594 0.048899 4 6 0 1.655323 0.142320 0.484799 5 6 0 0.869402 0.747829 -0.712151 6 6 0 -0.078251 1.850751 -0.296730 7 6 0 -1.394979 1.661165 -0.037587 8 6 0 -2.115767 0.413170 -0.130194 9 6 0 -3.427020 0.259424 0.162156 10 6 0 -4.092199 -1.057768 0.040175 11 6 0 -5.570776 -1.104652 0.392539 12 1 0 -5.949232 -2.120599 0.265282 13 1 0 -5.729685 -0.781021 1.429329 14 1 0 -6.140635 -0.417989 -0.246730 15 8 0 -3.493750 -2.063116 -0.324212 16 1 0 -4.025144 1.106150 0.496248 17 1 0 -1.588479 -0.482320 -0.452923 18 1 0 -1.981017 2.525210 0.277198 19 6 0 0.536329 3.218752 -0.150652 20 1 0 -0.183345 3.956753 0.216175 21 1 0 1.389011 3.201079 0.541797 22 1 0 0.929668 3.572201 -1.114234 23 1 0 1.594118 1.146489 -1.434103 24 1 0 0.335156 -0.058956 -1.224263 25 1 0 0.923798 -0.259411 1.200069 26 1 0 2.194066 0.938029 1.009379 27 1 0 2.079861 -1.823715 -0.383245 28 6 0 4.800669 0.098843 0.667730 29 1 0 4.239938 0.968597 1.017885 30 1 0 5.400255 -0.274213 1.509752 31 1 0 5.516377 0.444157 -0.091349 32 1 0 4.012873 -2.974320 -0.784522 33 1 0 5.388357 -1.926261 -1.186849 34 1 0 5.284854 -2.655379 0.411617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0062593 0.2328059 0.1945560 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 811.4767869585 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 250 RedAO= T EigKep= 1.65D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513763/Gau-15615.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000045 0.000007 -0.000002 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -582.620569023 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0099 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 -0.000001286 -0.000002439 0.000001443 2 6 -0.000000583 0.000003713 -0.000005662 3 6 0.000003041 -0.000000041 0.000001062 4 6 0.000002226 0.000000961 0.000000606 5 6 -0.000005755 -0.000004322 -0.000012002 6 6 0.000000880 0.000005993 0.000009791 7 6 -0.000000802 0.000005419 -0.000000958 8 6 -0.000009331 -0.000002131 -0.000002230 9 6 0.000001909 0.000002115 0.000003383 10 6 0.000001046 -0.000002800 -0.000001092 11 6 -0.000000031 0.000004196 -0.000000280 12 1 0.000000648 -0.000000421 -0.000000177 13 1 0.000000424 -0.000000897 0.000000382 14 1 -0.000000121 -0.000000734 -0.000000435 15 8 0.000000635 0.000000079 0.000001418 16 1 0.000000298 0.000000393 -0.000000561 17 1 0.000001359 -0.000000635 -0.000001336 18 1 0.000000529 -0.000000541 0.000001194 19 6 0.000005463 -0.000009948 -0.000003803 20 1 -0.000000002 0.000000804 0.000002314 21 1 -0.000000639 0.000003244 0.000000678 22 1 -0.000003291 0.000002731 0.000001043 23 1 0.000001804 0.000002620 0.000002668 24 1 0.000002019 -0.000000315 0.000000848 25 1 0.000000011 -0.000001665 0.000001441 26 1 0.000001429 -0.000000311 0.000000959 27 1 -0.000000745 0.000000362 -0.000000738 28 6 -0.000000826 -0.000003433 0.000002207 29 1 -0.000000464 -0.000000980 -0.000000627 30 1 0.000001352 0.000001021 0.000000042 31 1 -0.000000797 0.000001622 -0.000000913 32 1 0.000000244 -0.000000498 -0.000000157 33 1 -0.000000064 -0.000001868 -0.000000770 34 1 -0.000000581 -0.000001293 0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012002 RMS 0.000002854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007633 RMS 0.000001527 Search for a local minimum. Step number 12 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= -4.38D-08 DEPred=-1.68D-08 R= 2.61D+00 Trust test= 2.61D+00 RLast= 3.41D-03 DXMaxT set to 6.83D-01 ITU= 0 0 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00112 0.00175 0.00247 0.00347 0.00509 Eigenvalues --- 0.00606 0.00638 0.01026 0.01287 0.01403 Eigenvalues --- 0.01437 0.01582 0.01900 0.02091 0.02190 Eigenvalues --- 0.02690 0.02729 0.02875 0.03791 0.04034 Eigenvalues --- 0.04206 0.05452 0.05477 0.06827 0.06960 Eigenvalues --- 0.06987 0.07184 0.07227 0.07252 0.07258 Eigenvalues --- 0.07276 0.09215 0.09356 0.12808 0.12865 Eigenvalues --- 0.15400 0.15779 0.15974 0.15992 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16026 0.16047 0.16119 0.16159 0.16335 Eigenvalues --- 0.16501 0.19157 0.21872 0.21970 0.22036 Eigenvalues --- 0.22555 0.22921 0.24310 0.24997 0.25002 Eigenvalues --- 0.25027 0.26742 0.28725 0.29372 0.30549 Eigenvalues --- 0.31358 0.31420 0.31835 0.32599 0.32967 Eigenvalues --- 0.33767 0.33806 0.33819 0.33839 0.33875 Eigenvalues --- 0.33908 0.33951 0.33977 0.34010 0.34045 Eigenvalues --- 0.34347 0.34394 0.34588 0.34682 0.34702 Eigenvalues --- 0.34737 0.34789 0.34918 0.35038 0.35638 Eigenvalues --- 0.36002 0.39973 0.54826 0.58899 0.61470 Eigenvalues --- 0.92709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.23681141D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.71344 -0.80120 0.05168 0.07706 -0.04098 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034412 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85506 -0.00000 -0.00000 -0.00000 -0.00000 2.85506 R2 2.06815 0.00000 -0.00000 0.00000 -0.00000 2.06815 R3 2.07732 0.00000 -0.00000 0.00000 0.00000 2.07732 R4 2.07724 -0.00000 -0.00000 -0.00000 -0.00000 2.07723 R5 2.53652 0.00000 -0.00001 0.00001 0.00000 2.53653 R6 2.85263 0.00000 0.00001 -0.00000 0.00000 2.85263 R7 2.84350 0.00000 0.00000 -0.00000 0.00000 2.84350 R8 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 R9 2.93790 -0.00000 0.00009 -0.00006 0.00003 2.93793 R10 2.07709 -0.00000 -0.00002 0.00001 -0.00001 2.07708 R11 2.06887 -0.00000 0.00001 -0.00001 0.00000 2.06887 R12 2.85784 0.00001 -0.00002 0.00003 0.00001 2.85785 R13 2.07471 -0.00000 -0.00001 -0.00001 -0.00001 2.07469 R14 2.06887 0.00000 0.00001 -0.00000 0.00001 2.06887 R15 2.56117 -0.00000 0.00001 -0.00001 0.00000 2.56117 R16 2.84746 -0.00000 0.00001 -0.00001 0.00000 2.84746 R17 2.72907 -0.00000 -0.00003 0.00002 -0.00001 2.72906 R18 2.06067 0.00000 0.00002 -0.00001 0.00000 2.06068 R19 2.55532 0.00001 -0.00002 0.00002 0.00001 2.55533 R20 2.05632 0.00000 0.00001 -0.00000 0.00000 2.05633 R21 2.79803 0.00000 0.00002 -0.00000 0.00002 2.79805 R22 2.05825 -0.00000 -0.00000 -0.00000 -0.00000 2.05825 R23 2.87372 0.00000 0.00001 -0.00001 0.00001 2.87373 R24 2.31570 -0.00000 0.00000 -0.00000 -0.00000 2.31570 R25 2.06281 0.00000 -0.00001 0.00001 0.00000 2.06281 R26 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 R27 2.07432 0.00000 0.00000 -0.00000 0.00000 2.07432 R28 2.06762 0.00000 -0.00000 0.00000 0.00000 2.06762 R29 2.07600 0.00000 0.00000 0.00000 0.00001 2.07601 R30 2.07709 -0.00000 -0.00002 0.00001 -0.00001 2.07709 R31 2.06448 -0.00000 0.00001 -0.00001 -0.00000 2.06448 R32 2.07670 0.00000 0.00000 0.00000 0.00000 2.07670 R33 2.07671 -0.00000 -0.00000 -0.00000 -0.00000 2.07670 A1 1.95393 -0.00000 -0.00001 0.00001 -0.00000 1.95392 A2 1.93923 0.00000 -0.00002 0.00002 0.00000 1.93923 A3 1.93907 -0.00000 0.00001 -0.00001 -0.00000 1.93907 A4 1.88608 -0.00000 0.00001 -0.00001 -0.00000 1.88608 A5 1.88533 0.00000 0.00001 -0.00001 0.00000 1.88533 A6 1.85634 -0.00000 0.00001 -0.00001 0.00000 1.85634 A7 2.10556 0.00000 0.00002 -0.00001 0.00001 2.10557 A8 1.99497 0.00000 0.00003 -0.00002 0.00001 1.99498 A9 2.18265 -0.00000 -0.00005 0.00003 -0.00002 2.18263 A10 2.24640 -0.00000 -0.00004 0.00003 -0.00001 2.24639 A11 2.04494 -0.00000 0.00002 -0.00002 -0.00000 2.04494 A12 1.99177 0.00000 0.00002 -0.00001 0.00001 1.99178 A13 1.95412 -0.00000 -0.00003 0.00002 -0.00001 1.95412 A14 1.90981 0.00000 0.00004 -0.00002 0.00002 1.90983 A15 1.94555 0.00000 0.00002 -0.00000 0.00002 1.94557 A16 1.88275 -0.00000 -0.00001 -0.00000 -0.00002 1.88274 A17 1.91197 -0.00000 -0.00003 0.00001 -0.00002 1.91195 A18 1.85599 -0.00000 0.00001 -0.00001 0.00000 1.85599 A19 1.97070 -0.00000 0.00003 -0.00004 -0.00001 1.97069 A20 1.89021 0.00000 -0.00006 0.00005 -0.00001 1.89019 A21 1.89632 0.00000 -0.00006 0.00005 -0.00002 1.89631 A22 1.90652 -0.00000 0.00005 -0.00004 0.00001 1.90653 A23 1.93922 0.00000 0.00004 -0.00002 0.00001 1.93924 A24 1.85679 0.00000 -0.00000 0.00002 0.00002 1.85681 A25 2.16433 -0.00000 0.00003 -0.00004 -0.00001 2.16432 A26 2.01880 0.00000 -0.00005 0.00005 -0.00001 2.01879 A27 2.09985 -0.00000 0.00002 -0.00001 0.00001 2.09987 A28 2.20622 -0.00000 0.00003 -0.00004 -0.00001 2.20621 A29 2.05610 0.00000 -0.00006 0.00005 -0.00001 2.05609 A30 2.02085 0.00000 0.00003 -0.00001 0.00002 2.02087 A31 2.17533 -0.00000 0.00006 -0.00004 0.00002 2.17535 A32 2.08096 0.00000 -0.00004 0.00003 -0.00001 2.08096 A33 2.02689 -0.00000 -0.00001 0.00000 -0.00001 2.02688 A34 2.11644 0.00000 -0.00002 0.00002 0.00000 2.11645 A35 2.10649 -0.00000 0.00003 -0.00002 0.00001 2.10650 A36 2.06025 -0.00000 -0.00001 0.00000 -0.00001 2.06023 A37 2.03212 0.00000 -0.00000 0.00000 0.00000 2.03213 A38 2.13524 0.00000 -0.00000 0.00000 0.00000 2.13524 A39 2.11582 -0.00000 0.00000 -0.00001 -0.00001 2.11582 A40 1.91641 0.00000 -0.00001 0.00001 0.00000 1.91642 A41 1.92892 0.00000 0.00002 0.00000 0.00002 1.92894 A42 1.92894 -0.00000 -0.00001 -0.00001 -0.00002 1.92892 A43 1.91168 -0.00000 0.00001 -0.00000 0.00001 1.91169 A44 1.91168 -0.00000 -0.00000 -0.00001 -0.00001 1.91167 A45 1.86553 -0.00000 -0.00000 -0.00000 -0.00000 1.86553 A46 1.95691 -0.00000 0.00000 0.00000 0.00001 1.95692 A47 1.94236 -0.00000 -0.00007 0.00003 -0.00003 1.94233 A48 1.93148 0.00001 -0.00000 0.00003 0.00003 1.93151 A49 1.88605 -0.00000 0.00001 -0.00002 -0.00001 1.88604 A50 1.88851 -0.00000 0.00003 -0.00001 0.00001 1.88853 A51 1.85458 -0.00000 0.00003 -0.00003 -0.00000 1.85458 A52 1.98109 0.00000 -0.00003 0.00002 -0.00000 1.98109 A53 1.93091 -0.00000 0.00000 -0.00001 -0.00001 1.93090 A54 1.92965 0.00000 0.00003 -0.00001 0.00002 1.92967 A55 1.88044 0.00000 -0.00001 0.00001 -0.00000 1.88044 A56 1.88126 -0.00000 0.00000 -0.00000 0.00000 1.88126 A57 1.85520 -0.00000 0.00000 -0.00001 -0.00000 1.85520 D1 0.00441 -0.00000 -0.00027 -0.00005 -0.00032 0.00409 D2 3.14121 -0.00000 -0.00035 0.00009 -0.00025 3.14096 D3 2.11501 -0.00000 -0.00029 -0.00004 -0.00032 2.11469 D4 -1.03137 -0.00000 -0.00036 0.00010 -0.00026 -1.03162 D5 -2.10512 -0.00000 -0.00029 -0.00004 -0.00032 -2.10545 D6 1.03168 -0.00000 -0.00036 0.00010 -0.00025 1.03143 D7 -3.13624 0.00000 -0.00002 0.00015 0.00013 -3.13611 D8 -0.00872 0.00000 0.00004 0.00001 0.00005 -0.00866 D9 0.01069 0.00000 0.00006 -0.00001 0.00005 0.01074 D10 3.13821 -0.00000 0.00013 -0.00015 -0.00002 3.13818 D11 3.13218 -0.00000 -0.00049 -0.00014 -0.00063 3.13155 D12 -1.03470 -0.00000 -0.00052 -0.00012 -0.00064 -1.03534 D13 1.01572 -0.00000 -0.00050 -0.00015 -0.00064 1.01508 D14 -0.01445 -0.00000 -0.00057 0.00001 -0.00056 -0.01501 D15 2.10186 -0.00000 -0.00060 0.00002 -0.00057 2.10129 D16 -2.13090 -0.00000 -0.00057 0.00000 -0.00057 -2.13147 D17 2.02595 -0.00000 -0.00023 -0.00012 -0.00034 2.02561 D18 -2.17077 -0.00000 -0.00023 -0.00012 -0.00035 -2.17112 D19 -0.12280 -0.00000 -0.00018 -0.00014 -0.00032 -0.12312 D20 -1.10192 -0.00000 -0.00029 0.00002 -0.00027 -1.10219 D21 0.98455 -0.00000 -0.00030 0.00002 -0.00028 0.98427 D22 3.03252 0.00000 -0.00024 -0.00001 -0.00025 3.03227 D23 3.13570 0.00000 0.00011 0.00000 0.00011 3.13581 D24 -1.03390 -0.00000 0.00015 -0.00005 0.00011 -1.03380 D25 0.97613 0.00000 0.00009 0.00003 0.00012 0.97625 D26 1.03341 -0.00000 0.00009 0.00001 0.00010 1.03351 D27 -3.13619 -0.00000 0.00013 -0.00004 0.00009 -3.13610 D28 -1.12616 0.00000 0.00007 0.00004 0.00010 -1.12605 D29 -0.97987 0.00000 0.00009 0.00002 0.00012 -0.97976 D30 1.13371 -0.00000 0.00014 -0.00003 0.00011 1.13382 D31 -3.13944 0.00000 0.00007 0.00005 0.00012 -3.13932 D32 -1.66482 0.00000 0.00042 -0.00005 0.00037 -1.66445 D33 1.45506 0.00000 0.00039 -0.00004 0.00035 1.45541 D34 2.51407 0.00000 0.00043 -0.00005 0.00039 2.51446 D35 -0.64924 0.00000 0.00041 -0.00004 0.00037 -0.64887 D36 0.47091 0.00000 0.00038 -0.00003 0.00035 0.47125 D37 -2.69240 0.00000 0.00036 -0.00003 0.00033 -2.69207 D38 -0.01911 -0.00000 0.00004 -0.00006 -0.00002 -0.01913 D39 3.11742 0.00000 0.00003 -0.00004 -0.00001 3.11741 D40 -3.13803 -0.00000 0.00007 -0.00006 0.00000 -3.13803 D41 -0.00150 -0.00000 0.00006 -0.00005 0.00001 -0.00149 D42 -3.07401 -0.00000 -0.00018 -0.00003 -0.00020 -3.07421 D43 -0.95915 -0.00000 -0.00021 -0.00003 -0.00024 -0.95939 D44 1.09883 -0.00000 -0.00021 -0.00003 -0.00024 1.09858 D45 0.04673 0.00000 -0.00020 -0.00002 -0.00022 0.04651 D46 2.16159 -0.00000 -0.00023 -0.00003 -0.00026 2.16134 D47 -2.06362 -0.00000 -0.00023 -0.00003 -0.00026 -2.06388 D48 3.11829 -0.00000 -0.00018 0.00005 -0.00013 3.11816 D49 -0.02004 -0.00000 -0.00017 0.00006 -0.00011 -0.02016 D50 -0.01833 -0.00000 -0.00017 0.00003 -0.00014 -0.01847 D51 3.12652 -0.00000 -0.00016 0.00004 -0.00012 3.12640 D52 3.14122 0.00000 0.00002 0.00000 0.00002 3.14125 D53 -0.00114 0.00000 0.00001 -0.00000 0.00001 -0.00113 D54 -0.00353 0.00000 0.00001 -0.00001 0.00000 -0.00353 D55 3.13729 -0.00000 0.00000 -0.00002 -0.00001 3.13728 D56 -3.13819 -0.00000 -0.00001 -0.00001 -0.00001 -3.13820 D57 0.00332 0.00000 0.00003 -0.00002 0.00000 0.00333 D58 0.00415 -0.00000 -0.00000 -0.00000 -0.00000 0.00415 D59 -3.13752 0.00000 0.00003 -0.00002 0.00001 -3.13751 D60 3.14143 0.00000 0.00014 0.00002 0.00016 -3.14159 D61 -1.03092 0.00000 0.00016 0.00003 0.00019 -1.03073 D62 1.03059 0.00000 0.00016 0.00003 0.00019 1.03077 D63 -0.00008 -0.00000 0.00011 0.00004 0.00015 0.00006 D64 2.11075 0.00000 0.00013 0.00005 0.00017 2.11092 D65 -2.11093 0.00000 0.00013 0.00004 0.00017 -2.11076 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001285 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-5.883840D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5108 -DE/DX = 0.0 ! ! R2 R(1,32) 1.0944 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0993 -DE/DX = 0.0 ! ! R4 R(1,34) 1.0992 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R6 R(2,28) 1.5095 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5047 -DE/DX = 0.0 ! ! R8 R(3,27) 1.0918 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5547 -DE/DX = 0.0 ! ! R10 R(4,25) 1.0991 -DE/DX = 0.0 ! ! R11 R(4,26) 1.0948 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R13 R(5,23) 1.0979 -DE/DX = 0.0 ! ! R14 R(5,24) 1.0948 -DE/DX = 0.0 ! ! R15 R(6,7) 1.3553 -DE/DX = 0.0 ! ! R16 R(6,19) 1.5068 -DE/DX = 0.0 ! ! R17 R(7,8) 1.4442 -DE/DX = 0.0 ! ! R18 R(7,18) 1.0905 -DE/DX = 0.0 ! ! R19 R(8,9) 1.3522 -DE/DX = 0.0 ! ! R20 R(8,17) 1.0882 -DE/DX = 0.0 ! ! R21 R(9,10) 1.4807 -DE/DX = 0.0 ! ! R22 R(9,16) 1.0892 -DE/DX = 0.0 ! ! R23 R(10,11) 1.5207 -DE/DX = 0.0 ! ! R24 R(10,15) 1.2254 -DE/DX = 0.0 ! ! R25 R(11,12) 1.0916 -DE/DX = 0.0 ! ! R26 R(11,13) 1.0977 -DE/DX = 0.0 ! ! R27 R(11,14) 1.0977 -DE/DX = 0.0 ! ! R28 R(19,20) 1.0941 -DE/DX = 0.0 ! ! R29 R(19,21) 1.0986 -DE/DX = 0.0 ! ! R30 R(19,22) 1.0991 -DE/DX = 0.0 ! ! R31 R(28,29) 1.0925 -DE/DX = 0.0 ! ! R32 R(28,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(28,31) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,32) 111.9517 -DE/DX = 0.0 ! ! A2 A(2,1,33) 111.1095 -DE/DX = 0.0 ! ! A3 A(2,1,34) 111.1005 -DE/DX = 0.0 ! ! A4 A(32,1,33) 108.0644 -DE/DX = 0.0 ! ! A5 A(32,1,34) 108.0213 -DE/DX = 0.0 ! ! A6 A(33,1,34) 106.3603 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.6396 -DE/DX = 0.0 ! ! A8 A(1,2,28) 114.3031 -DE/DX = 0.0 ! ! A9 A(3,2,28) 125.0566 -DE/DX = 0.0 ! ! A10 A(2,3,4) 128.7093 -DE/DX = 0.0 ! ! A11 A(2,3,27) 117.1663 -DE/DX = 0.0 ! ! A12 A(4,3,27) 114.1202 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.963 -DE/DX = 0.0 ! ! A14 A(3,4,25) 109.4241 -DE/DX = 0.0 ! ! A15 A(3,4,26) 111.4718 -DE/DX = 0.0 ! ! A16 A(5,4,25) 107.8739 -DE/DX = 0.0 ! ! A17 A(5,4,26) 109.5479 -DE/DX = 0.0 ! ! A18 A(25,4,26) 106.3402 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.9129 -DE/DX = 0.0 ! ! A20 A(4,5,23) 108.3009 -DE/DX = 0.0 ! ! A21 A(4,5,24) 108.6514 -DE/DX = 0.0 ! ! A22 A(6,5,23) 109.2355 -DE/DX = 0.0 ! ! A23 A(6,5,24) 111.1092 -DE/DX = 0.0 ! ! A24 A(23,5,24) 106.3864 -DE/DX = 0.0 ! ! A25 A(5,6,7) 124.0071 -DE/DX = 0.0 ! ! A26 A(5,6,19) 115.6686 -DE/DX = 0.0 ! ! A27 A(7,6,19) 120.3126 -DE/DX = 0.0 ! ! A28 A(6,7,8) 126.4071 -DE/DX = 0.0 ! ! A29 A(6,7,18) 117.806 -DE/DX = 0.0 ! ! A30 A(8,7,18) 115.7864 -DE/DX = 0.0 ! ! A31 A(7,8,9) 124.6371 -DE/DX = 0.0 ! ! A32 A(7,8,17) 119.2305 -DE/DX = 0.0 ! ! A33 A(9,8,17) 116.1322 -DE/DX = 0.0 ! ! A34 A(8,9,10) 121.2634 -DE/DX = 0.0 ! ! A35 A(8,9,16) 120.6932 -DE/DX = 0.0 ! ! A36 A(10,9,16) 118.0434 -DE/DX = 0.0 ! ! A37 A(9,10,11) 116.4322 -DE/DX = 0.0 ! ! A38 A(9,10,15) 122.34 -DE/DX = 0.0 ! ! A39 A(11,10,15) 121.2278 -DE/DX = 0.0 ! ! A40 A(10,11,12) 109.8024 -DE/DX = 0.0 ! ! A41 A(10,11,13) 110.5192 -DE/DX = 0.0 ! ! A42 A(10,11,14) 110.52 -DE/DX = 0.0 ! ! A43 A(12,11,13) 109.5312 -DE/DX = 0.0 ! ! A44 A(12,11,14) 109.5314 -DE/DX = 0.0 ! ! A45 A(13,11,14) 106.8868 -DE/DX = 0.0 ! ! A46 A(6,19,20) 112.1228 -DE/DX = 0.0 ! ! A47 A(6,19,21) 111.2892 -DE/DX = 0.0 ! ! A48 A(6,19,22) 110.6656 -DE/DX = 0.0 ! ! A49 A(20,19,21) 108.0627 -DE/DX = 0.0 ! ! A50 A(20,19,22) 108.2039 -DE/DX = 0.0 ! ! A51 A(21,19,22) 106.2595 -DE/DX = 0.0 ! ! A52 A(2,28,29) 113.5082 -DE/DX = 0.0 ! ! A53 A(2,28,30) 110.6329 -DE/DX = 0.0 ! ! A54 A(2,28,31) 110.5608 -DE/DX = 0.0 ! ! A55 A(29,28,30) 107.7412 -DE/DX = 0.0 ! ! A56 A(29,28,31) 107.7884 -DE/DX = 0.0 ! ! A57 A(30,28,31) 106.295 -DE/DX = 0.0 ! ! D1 D(32,1,2,3) 0.2526 -DE/DX = 0.0 ! ! D2 D(32,1,2,28) 179.9782 -DE/DX = 0.0 ! ! D3 D(33,1,2,3) 121.1814 -DE/DX = 0.0 ! ! D4 D(33,1,2,28) -59.0929 -DE/DX = 0.0 ! ! D5 D(34,1,2,3) -120.6147 -DE/DX = 0.0 ! ! D6 D(34,1,2,28) 59.111 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.6931 -DE/DX = 0.0 ! ! D8 D(1,2,3,27) -0.4995 -DE/DX = 0.0 ! ! D9 D(28,2,3,4) 0.6123 -DE/DX = 0.0 ! ! D10 D(28,2,3,27) 179.8059 -DE/DX = 0.0 ! ! D11 D(1,2,28,29) 179.4605 -DE/DX = 0.0 ! ! D12 D(1,2,28,30) -59.2838 -DE/DX = 0.0 ! ! D13 D(1,2,28,31) 58.1967 -DE/DX = 0.0 ! ! D14 D(3,2,28,29) -0.8278 -DE/DX = 0.0 ! ! D15 D(3,2,28,30) 120.4279 -DE/DX = 0.0 ! ! D16 D(3,2,28,31) -122.0917 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 116.0784 -DE/DX = 0.0 ! ! D18 D(2,3,4,25) -124.3758 -DE/DX = 0.0 ! ! D19 D(2,3,4,26) -7.0357 -DE/DX = 0.0 ! ! D20 D(27,3,4,5) -63.1355 -DE/DX = 0.0 ! ! D21 D(27,3,4,25) 56.4103 -DE/DX = 0.0 ! ! D22 D(27,3,4,26) 173.7503 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 179.6622 -DE/DX = 0.0 ! ! D24 D(3,4,5,23) -59.2384 -DE/DX = 0.0 ! ! D25 D(3,4,5,24) 55.928 -DE/DX = 0.0 ! ! D26 D(25,4,5,6) 59.2102 -DE/DX = 0.0 ! ! D27 D(25,4,5,23) -179.6905 -DE/DX = 0.0 ! ! D28 D(25,4,5,24) -64.5241 -DE/DX = 0.0 ! ! D29 D(26,4,5,6) -56.1426 -DE/DX = 0.0 ! ! D30 D(26,4,5,23) 64.9568 -DE/DX = 0.0 ! ! D31 D(26,4,5,24) -179.8768 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -95.3872 -DE/DX = 0.0 ! ! D33 D(4,5,6,19) 83.3687 -DE/DX = 0.0 ! ! D34 D(23,5,6,7) 144.0455 -DE/DX = 0.0 ! ! D35 D(23,5,6,19) -37.1986 -DE/DX = 0.0 ! ! D36 D(24,5,6,7) 26.981 -DE/DX = 0.0 ! ! D37 D(24,5,6,19) -154.2631 -DE/DX = 0.0 ! ! D38 D(5,6,7,8) -1.0949 -DE/DX = 0.0 ! ! D39 D(5,6,7,18) 178.6151 -DE/DX = 0.0 ! ! D40 D(19,6,7,8) -179.7959 -DE/DX = 0.0 ! ! D41 D(19,6,7,18) -0.0859 -DE/DX = 0.0 ! ! D42 D(5,6,19,20) -176.128 -DE/DX = 0.0 ! ! D43 D(5,6,19,21) -54.9552 -DE/DX = 0.0 ! ! D44 D(5,6,19,22) 62.9581 -DE/DX = 0.0 ! ! D45 D(7,6,19,20) 2.6773 -DE/DX = 0.0 ! ! D46 D(7,6,19,21) 123.8501 -DE/DX = 0.0 ! ! D47 D(7,6,19,22) -118.2366 -DE/DX = 0.0 ! ! D48 D(6,7,8,9) 178.665 -DE/DX = 0.0 ! ! D49 D(6,7,8,17) -1.1485 -DE/DX = 0.0 ! ! D50 D(18,7,8,9) -1.0501 -DE/DX = 0.0 ! ! D51 D(18,7,8,17) 179.1364 -DE/DX = 0.0 ! ! D52 D(7,8,9,10) 179.9789 -DE/DX = 0.0 ! ! D53 D(7,8,9,16) -0.0652 -DE/DX = 0.0 ! ! D54 D(17,8,9,10) -0.2024 -DE/DX = 0.0 ! ! D55 D(17,8,9,16) 179.7534 -DE/DX = 0.0 ! ! D56 D(8,9,10,11) -179.8051 -DE/DX = 0.0 ! ! D57 D(8,9,10,15) 0.1904 -DE/DX = 0.0 ! ! D58 D(16,9,10,11) 0.2379 -DE/DX = 0.0 ! ! D59 D(16,9,10,15) -179.7666 -DE/DX = 0.0 ! ! D60 D(9,10,11,12) -180.0093 -DE/DX = 0.0 ! ! D61 D(9,10,11,13) -59.0676 -DE/DX = 0.0 ! ! D62 D(9,10,11,14) 59.0482 -DE/DX = 0.0 ! ! D63 D(15,10,11,12) -0.0049 -DE/DX = 0.0 ! ! D64 D(15,10,11,13) 120.9368 -DE/DX = 0.0 ! ! D65 D(15,10,11,14) -120.9474 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.149008 -0.062133 -0.023038 2 6 0 -0.064763 0.048623 1.481375 3 6 0 1.057349 -0.298420 2.131078 4 6 0 1.336546 -0.267742 3.609346 5 6 0 1.591291 -1.690229 4.182616 6 6 0 1.882432 -1.683531 5.666613 7 6 0 3.130846 -1.676099 6.194135 8 6 0 4.372801 -1.695516 5.457403 9 6 0 5.601436 -1.661328 6.021120 10 6 0 6.828111 -1.685154 5.192243 11 6 0 8.151486 -1.647093 5.940427 12 1 0 8.979214 -1.669238 5.229127 13 1 0 8.220017 -0.740245 6.555124 14 1 0 8.231884 -2.502343 6.623797 15 8 0 6.791411 -1.733002 3.968313 16 1 0 5.715497 -1.614543 7.103301 17 1 0 4.345222 -1.737572 4.370407 18 1 0 3.223969 -1.648415 7.280260 19 6 0 0.675579 -1.656078 6.568405 20 1 0 0.951977 -1.584024 7.624600 21 1 0 0.018482 -0.808668 6.329693 22 1 0 0.069572 -2.563048 6.433158 23 1 0 0.700940 -2.303493 3.991459 24 1 0 2.410560 -2.152039 3.622162 25 1 0 2.233666 0.338214 3.799404 26 1 0 0.520203 0.208957 4.161547 27 1 0 1.889247 -0.666758 1.527440 28 6 0 -1.319165 0.573491 2.136905 29 1 0 -1.247326 0.639478 3.225015 30 1 0 -1.565227 1.574597 1.756228 31 1 0 -2.178195 -0.067947 1.895441 32 1 0 0.779396 -0.445420 -0.457677 33 1 0 -0.968145 -0.729862 -0.325602 34 1 0 -0.360781 0.914685 -0.480509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510834 0.000000 3 C 2.480190 1.342270 0.000000 4 C 3.929804 2.567493 1.504716 0.000000 5 C 4.833928 3.614253 2.535948 1.554671 0.000000 6 C 6.255223 4.930330 3.885783 2.556326 1.512302 7 C 7.212182 5.949512 4.765063 3.447335 2.533109 8 C 7.290400 6.208285 4.899851 3.830496 3.059724 9 C 8.494521 7.459158 6.135037 5.093920 4.411598 10 C 8.860787 8.017995 6.677983 5.888285 5.333260 11 C 10.342785 9.500808 8.164364 7.333482 6.791754 12 H 10.653283 9.939326 8.615856 7.937143 7.461704 13 H 10.666425 9.746939 8.430374 7.502202 7.104314 14 H 10.971526 10.088919 8.747328 7.850226 7.121543 15 O 8.178759 7.507741 6.189743 5.659629 5.204710 16 H 9.358798 8.233079 6.939274 5.761667 5.054227 17 H 6.504426 5.566414 4.230350 3.433911 2.760732 18 H 8.199477 6.879155 5.747243 4.352497 3.501826 19 C 6.831377 5.415902 4.656056 3.334724 2.555716 20 H 7.874940 6.437276 5.642931 4.242965 3.502464 21 H 6.398637 4.924233 4.355223 3.070860 2.803715 22 H 6.927107 5.599913 4.961062 3.853254 2.853485 23 H 4.675713 3.524099 2.758326 2.166630 1.097888 24 H 4.920018 3.943743 2.736862 2.168927 1.094796 25 H 4.521999 3.277178 2.138302 1.099149 2.161962 26 H 4.246420 2.747948 2.160732 1.094798 2.180499 27 H 2.631357 2.081357 1.091836 2.190668 2.861159 28 C 2.537447 1.509546 2.531419 3.150961 4.216647 29 H 3.499772 2.188115 2.718065 2.765349 3.795033 30 H 2.801847 2.157668 3.244474 3.904938 5.148791 31 H 2.792524 2.156764 3.252289 3.915455 4.698083 32 H 1.094420 2.171774 2.607780 4.108852 4.872478 33 H 1.099269 2.165018 3.213106 4.583555 5.272291 34 H 1.099227 2.164873 3.209845 4.583227 5.686905 6 7 8 9 10 6 C 0.000000 7 C 1.355312 0.000000 8 C 2.499169 1.444161 0.000000 9 C 3.735928 2.476684 1.352217 0.000000 10 C 4.968377 3.830618 2.469609 1.480654 0.000000 11 C 6.275136 5.027130 3.809740 2.551366 1.520707 12 H 7.110267 5.927452 4.612141 3.469394 2.151478 13 H 6.468710 5.187079 4.113223 2.826751 2.165110 14 H 6.473190 5.185352 4.111444 2.826620 2.165115 15 O 5.194684 4.284537 2.840506 2.373857 1.225415 16 H 4.094046 2.740582 2.125646 1.089181 2.212474 17 H 2.783595 2.191910 1.088159 2.075751 2.615894 18 H 2.098763 1.090461 2.155189 2.690344 4.165454 19 C 1.506810 2.483710 3.860742 4.956169 6.304627 20 H 2.170106 2.608099 4.051075 4.918800 6.360467 21 H 2.163185 3.233824 4.528518 5.656113 6.959386 22 H 2.155830 3.196124 4.496942 5.619999 6.927367 23 H 2.141592 3.339139 4.000148 5.342917 6.274269 24 H 2.162915 2.713002 2.725236 4.022125 4.711464 25 H 2.774399 3.255323 3.385398 4.502896 5.209889 26 H 2.775321 3.807927 4.488738 5.724937 6.666310 27 H 4.262233 4.933394 4.761406 5.912925 6.233802 28 C 5.272876 6.428404 6.969403 8.244772 8.989698 29 H 4.599257 5.774597 6.482405 7.747093 8.630561 30 H 6.147590 7.232921 7.723504 8.945478 9.637442 31 H 5.772395 7.017894 7.632306 8.948896 9.726140 32 H 6.344804 7.161738 7.033027 8.167332 8.369318 33 H 6.703874 7.759128 7.931037 9.181934 9.599000 34 H 7.040586 7.965833 8.029866 9.189943 9.519425 11 12 13 14 15 11 C 0.000000 12 H 1.091591 0.000000 13 H 1.097690 1.788205 0.000000 14 H 1.097684 1.788203 1.763476 0.000000 15 O 2.397169 2.525906 3.117383 3.117442 0.000000 16 H 2.699515 3.763957 2.708785 2.711147 3.316591 17 H 4.118349 4.713380 4.558693 4.557278 2.479020 18 H 5.106425 6.109863 5.129433 5.122436 4.868551 19 C 7.502241 8.410956 7.599833 7.603748 6.646036 20 H 7.394142 8.377474 7.394602 7.405536 6.891271 21 H 8.185367 9.068987 8.204917 8.391364 7.232086 22 H 8.148563 9.034949 8.352678 8.164764 7.207465 23 H 7.729163 8.394278 8.096458 7.980217 6.117175 24 H 6.211888 6.779576 6.659221 6.558989 4.414439 25 H 6.598941 7.181670 6.677834 7.212807 5.009143 26 H 8.052690 8.730532 8.118948 8.537203 6.567845 27 H 7.723415 8.060712 8.084655 8.340939 5.579063 28 C 10.444664 10.984000 10.594458 10.991610 8.628754 29 H 10.046867 10.673741 10.130342 10.548847 8.414419 30 H 11.058992 11.565842 11.141763 11.674675 9.255643 31 H 11.205263 11.754376 11.414352 11.689883 9.355374 32 H 9.835012 10.053580 10.228838 10.484168 7.575722 33 H 11.102797 11.431858 11.478973 11.665178 8.924948 34 H 10.965848 11.247760 11.219136 11.661095 8.829276 16 17 18 19 20 16 H 0.000000 17 H 3.059657 0.000000 18 H 2.498034 3.119680 0.000000 19 C 5.068393 4.278331 2.645957 0.000000 20 H 4.792056 4.703983 2.298839 1.094137 0.000000 21 H 5.805504 4.839663 3.447303 1.098573 1.774647 22 H 5.764132 4.818457 3.391807 1.099150 1.776700 23 H 5.941716 3.707379 4.196548 2.657149 3.712192 24 H 4.830098 2.115318 3.781131 3.454922 4.297629 25 H 5.181906 3.015560 4.128408 3.751293 4.468764 26 H 6.242607 4.296901 4.526207 3.048846 3.923512 27 H 6.828522 3.906522 5.986657 5.278548 6.236603 28 C 8.884765 6.512666 7.213254 5.346791 6.318841 29 H 8.282670 6.183759 6.455381 4.488363 5.397893 30 H 9.579704 7.262079 7.989939 6.214138 7.123973 31 H 9.582491 7.174124 7.789578 5.701120 6.702218 32 H 9.104962 6.139638 8.203584 7.130378 8.163909 33 H 10.032066 7.162391 8.733081 7.147520 8.223271 34 H 10.041530 7.260325 8.924654 7.574302 8.582522 21 22 23 24 25 21 H 0.000000 22 H 1.758171 0.000000 23 H 2.857899 2.535328 0.000000 24 H 3.854530 3.681148 1.755596 0.000000 25 H 3.553131 4.476302 3.060188 2.502812 0.000000 26 H 2.447068 3.612104 2.524678 3.072244 1.756078 27 H 5.155728 5.565357 3.187846 2.620245 2.508070 28 C 4.612931 5.497659 3.974573 4.852355 3.929613 29 H 3.652181 4.720442 3.611683 4.618487 3.540902 30 H 5.394874 6.454947 5.017106 5.759896 4.487181 31 H 5.003663 5.645250 4.204803 5.327445 4.822297 32 H 6.839542 7.243742 4.822178 4.713632 4.566368 33 H 6.728492 7.079425 4.888678 5.387307 5.329921 34 H 7.035101 7.751040 5.610919 5.823833 5.037969 26 27 28 29 30 26 H 0.000000 27 H 3.095105 0.000000 28 C 2.759590 3.493361 0.000000 29 H 2.046118 3.798171 1.092473 0.000000 30 H 3.464037 4.124246 1.098942 1.769984 0.000000 31 H 3.534581 4.127721 1.098945 1.770518 1.758710 32 H 4.672539 2.285049 3.489125 4.341293 3.805141 33 H 4.819862 3.406235 2.808182 3.815746 3.162445 34 H 4.777329 3.405209 2.808161 3.820027 2.624723 31 32 33 34 31 H 0.000000 32 H 3.798288 0.000000 33 H 2.614457 1.775458 0.000000 34 H 3.148603 1.774939 1.759949 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 4.683519 -2.204440 -0.390474 2 6 0 3.925258 -0.997724 0.111021 3 6 0 2.585027 -0.957594 0.048899 4 6 0 1.655323 0.142320 0.484799 5 6 0 0.869402 0.747829 -0.712151 6 6 0 -0.078251 1.850751 -0.296730 7 6 0 -1.394979 1.661165 -0.037587 8 6 0 -2.115767 0.413170 -0.130194 9 6 0 -3.427020 0.259424 0.162156 10 6 0 -4.092199 -1.057768 0.040175 11 6 0 -5.570776 -1.104652 0.392539 12 1 0 -5.949232 -2.120599 0.265282 13 1 0 -5.729685 -0.781021 1.429329 14 1 0 -6.140635 -0.417989 -0.246730 15 8 0 -3.493750 -2.063116 -0.324212 16 1 0 -4.025144 1.106150 0.496248 17 1 0 -1.588479 -0.482320 -0.452923 18 1 0 -1.981017 2.525210 0.277198 19 6 0 0.536329 3.218752 -0.150652 20 1 0 -0.183345 3.956753 0.216175 21 1 0 1.389011 3.201079 0.541797 22 1 0 0.929668 3.572201 -1.114234 23 1 0 1.594118 1.146489 -1.434103 24 1 0 0.335156 -0.058956 -1.224263 25 1 0 0.923798 -0.259411 1.200069 26 1 0 2.194066 0.938029 1.009379 27 1 0 2.079861 -1.823715 -0.383245 28 6 0 4.800669 0.098843 0.667730 29 1 0 4.239938 0.968597 1.017885 30 1 0 5.400255 -0.274213 1.509752 31 1 0 5.516377 0.444157 -0.091349 32 1 0 4.012873 -2.974320 -0.784522 33 1 0 5.388357 -1.926261 -1.186849 34 1 0 5.284854 -2.655379 0.411617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0062593 0.2328059 0.1945560 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11865 -10.26156 -10.21033 -10.20119 -10.19188 Alpha occ. eigenvalues -- -10.19114 -10.19058 -10.18994 -10.18982 -10.18442 Alpha occ. eigenvalues -- -10.18107 -10.17996 -10.17778 -10.17612 -1.01678 Alpha occ. eigenvalues -- -0.83514 -0.81028 -0.78578 -0.75243 -0.73528 Alpha occ. eigenvalues -- -0.69161 -0.69074 -0.67825 -0.61784 -0.59900 Alpha occ. eigenvalues -- -0.53389 -0.52179 -0.50994 -0.47703 -0.47106 Alpha occ. eigenvalues -- -0.45622 -0.44150 -0.43713 -0.43066 -0.42979 Alpha occ. eigenvalues -- -0.42118 -0.41409 -0.40083 -0.38782 -0.38367 Alpha occ. eigenvalues -- -0.37709 -0.37547 -0.37248 -0.36757 -0.36301 Alpha occ. eigenvalues -- -0.35234 -0.34168 -0.34016 -0.32071 -0.30810 Alpha occ. eigenvalues -- -0.23501 -0.23463 -0.22088 Alpha virt. eigenvalues -- -0.06041 0.02702 0.03703 0.07935 0.09460 Alpha virt. eigenvalues -- 0.10022 0.10546 0.11414 0.11914 0.13007 Alpha virt. eigenvalues -- 0.14229 0.14954 0.15788 0.16195 0.16514 Alpha virt. eigenvalues -- 0.16791 0.17446 0.17958 0.18460 0.18879 Alpha virt. eigenvalues -- 0.19280 0.20744 0.21414 0.22988 0.23409 Alpha virt. eigenvalues -- 0.24345 0.24718 0.25523 0.26343 0.28197 Alpha virt. eigenvalues -- 0.32223 0.33724 0.33978 0.37053 0.40245 Alpha virt. eigenvalues -- 0.44906 0.46291 0.49202 0.49756 0.51107 Alpha virt. eigenvalues -- 0.51966 0.53094 0.53778 0.54303 0.55503 Alpha virt. eigenvalues -- 0.56015 0.56507 0.57435 0.58663 0.59665 Alpha virt. eigenvalues -- 0.60661 0.61305 0.63105 0.63916 0.64805 Alpha virt. eigenvalues -- 0.65962 0.66302 0.68492 0.69946 0.70459 Alpha virt. eigenvalues -- 0.71768 0.73076 0.73356 0.73896 0.74653 Alpha virt. eigenvalues -- 0.74956 0.77558 0.78350 0.80534 0.81930 Alpha virt. eigenvalues -- 0.83095 0.83236 0.83783 0.84737 0.86624 Alpha virt. eigenvalues -- 0.87149 0.87923 0.89151 0.89370 0.89883 Alpha virt. eigenvalues -- 0.90446 0.90552 0.91887 0.92123 0.92781 Alpha virt. eigenvalues -- 0.94614 0.94943 0.95583 0.96145 0.97585 Alpha virt. eigenvalues -- 0.97931 0.99326 1.01395 1.02943 1.03426 Alpha virt. eigenvalues -- 1.03544 1.09667 1.12157 1.15996 1.17781 Alpha virt. eigenvalues -- 1.18727 1.20574 1.22333 1.29310 1.30314 Alpha virt. eigenvalues -- 1.32916 1.33573 1.35645 1.36116 1.39895 Alpha virt. eigenvalues -- 1.40670 1.43338 1.43916 1.44748 1.45321 Alpha virt. eigenvalues -- 1.48430 1.52356 1.53839 1.60182 1.64625 Alpha virt. eigenvalues -- 1.67289 1.71068 1.73593 1.75149 1.79791 Alpha virt. eigenvalues -- 1.81194 1.81820 1.83199 1.84815 1.85363 Alpha virt. eigenvalues -- 1.85648 1.88189 1.89327 1.90574 1.91277 Alpha virt. eigenvalues -- 1.92242 1.92785 1.96348 1.96742 1.98695 Alpha virt. eigenvalues -- 2.00322 2.03295 2.05272 2.06390 2.06891 Alpha virt. eigenvalues -- 2.08838 2.12018 2.13584 2.17150 2.17385 Alpha virt. eigenvalues -- 2.20421 2.21843 2.22439 2.27012 2.28018 Alpha virt. eigenvalues -- 2.28551 2.29663 2.34080 2.36014 2.37861 Alpha virt. eigenvalues -- 2.38968 2.39751 2.41420 2.42713 2.44677 Alpha virt. eigenvalues -- 2.48008 2.48849 2.50949 2.51902 2.59980 Alpha virt. eigenvalues -- 2.62010 2.64619 2.67550 2.70087 2.75146 Alpha virt. eigenvalues -- 2.79405 2.86583 2.89786 2.95371 2.98442 Alpha virt. eigenvalues -- 3.05267 3.12570 3.16356 3.96902 4.09109 Alpha virt. eigenvalues -- 4.10678 4.15100 4.20909 4.21884 4.24122 Alpha virt. eigenvalues -- 4.28496 4.31156 4.34854 4.48600 4.50892 Alpha virt. eigenvalues -- 4.56529 4.60041 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.176370 0.364120 -0.025504 0.006998 -0.000084 0.000002 2 C 0.364120 4.590123 0.720661 -0.023155 -0.001780 -0.000019 3 C -0.025504 0.720661 4.931037 0.355904 -0.043988 0.004152 4 C 0.006998 -0.023155 0.355904 5.089478 0.346839 -0.036370 5 C -0.000084 -0.001780 -0.043988 0.346839 5.161812 0.368322 6 C 0.000002 -0.000019 0.004152 -0.036370 0.368322 4.709692 7 C -0.000000 -0.000001 0.000061 -0.003322 -0.049260 0.635890 8 C 0.000000 -0.000000 -0.000045 -0.000262 -0.015341 -0.019949 9 C 0.000000 0.000000 -0.000000 -0.000011 0.000767 0.003326 10 C -0.000000 0.000000 0.000000 0.000001 0.000002 -0.000227 11 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 12 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 13 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 15 O -0.000000 0.000000 0.000000 -0.000000 0.000008 -0.000020 16 H 0.000000 0.000000 0.000000 -0.000001 0.000006 0.000272 17 H -0.000000 0.000001 0.000039 -0.000226 0.002885 -0.008111 18 H 0.000000 0.000000 0.000003 -0.000091 0.006524 -0.039630 19 C 0.000000 0.000004 0.000016 -0.002779 -0.076379 0.360961 20 H 0.000000 -0.000000 0.000001 -0.000013 0.004670 -0.030744 21 H -0.000000 0.000006 -0.000120 0.001474 0.000184 -0.033577 22 H 0.000000 -0.000001 0.000005 -0.000109 -0.002852 -0.027972 23 H -0.000055 0.001122 0.001519 -0.040706 0.360057 -0.034132 24 H -0.000001 0.000156 -0.002411 -0.037704 0.359670 -0.024432 25 H -0.000186 -0.000058 -0.029976 0.367028 -0.044950 -0.002523 26 H 0.000047 -0.006183 -0.036312 0.363967 -0.038890 -0.002546 27 H -0.017224 -0.031791 0.350708 -0.063734 -0.002086 -0.000002 28 C -0.088819 0.379393 -0.048569 -0.021121 0.000357 -0.000005 29 H 0.005235 -0.024051 -0.006667 0.002408 -0.000133 -0.000004 30 H -0.002213 -0.032297 0.000346 0.000290 -0.000024 0.000001 31 H -0.001964 -0.031527 -0.000444 0.000688 0.000048 -0.000002 32 H 0.363892 -0.028900 -0.004961 0.000002 -0.000004 0.000000 33 H 0.363100 -0.032604 -0.001425 -0.000121 0.000016 -0.000000 34 H 0.362839 -0.032355 -0.001435 -0.000218 -0.000004 0.000000 7 8 9 10 11 12 1 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 2 C -0.000001 -0.000000 0.000000 0.000000 0.000000 -0.000000 3 C 0.000061 -0.000045 -0.000000 0.000000 0.000000 -0.000000 4 C -0.003322 -0.000262 -0.000011 0.000001 -0.000000 -0.000000 5 C -0.049260 -0.015341 0.000767 0.000002 0.000000 -0.000000 6 C 0.635890 -0.019949 0.003326 -0.000227 0.000000 -0.000000 7 C 4.970201 0.382294 -0.021104 0.004519 -0.000113 0.000001 8 C 0.382294 4.918918 0.542922 -0.000301 0.008973 -0.000176 9 C -0.021104 0.542922 5.318710 0.302009 -0.132570 0.005831 10 C 0.004519 -0.000301 0.302009 4.449711 0.325541 -0.018977 11 C -0.000113 0.008973 -0.132570 0.325541 5.371167 0.347721 12 H 0.000001 -0.000176 0.005831 -0.018977 0.347721 0.527387 13 H -0.000001 -0.000326 0.004113 -0.021730 0.350358 -0.021833 14 H -0.000001 -0.000340 0.004141 -0.021771 0.350459 -0.021816 15 O 0.000961 0.000869 -0.102414 0.592349 -0.085657 0.006760 16 H -0.005888 -0.054863 0.350570 -0.036348 0.000288 -0.000051 17 H -0.044765 0.356199 -0.061243 -0.006742 0.001139 -0.000014 18 H 0.353440 -0.056403 -0.005352 0.000137 0.000005 0.000000 19 C -0.027948 0.006669 -0.000221 0.000001 -0.000000 0.000000 20 H -0.004586 0.000064 0.000001 0.000000 -0.000000 0.000000 21 H -0.001036 -0.000158 0.000005 -0.000000 0.000000 -0.000000 22 H -0.000970 -0.000161 0.000005 -0.000000 0.000000 -0.000000 23 H 0.004085 0.000173 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-0.000000 0.000008 0.000006 0.002885 0.006524 6 C 0.000000 0.000000 -0.000020 0.000272 -0.008111 -0.039630 7 C -0.000001 -0.000001 0.000961 -0.005888 -0.044765 0.353440 8 C -0.000326 -0.000340 0.000869 -0.054863 0.356199 -0.056403 9 C 0.004113 0.004141 -0.102414 0.350570 -0.061243 -0.005352 10 C -0.021730 -0.021771 0.592349 -0.036348 -0.006742 0.000137 11 C 0.350358 0.350459 -0.085657 0.000288 0.001139 0.000005 12 H -0.021833 -0.021816 0.006760 -0.000051 -0.000014 0.000000 13 H 0.550484 -0.028079 0.001436 0.000676 -0.000032 -0.000001 14 H -0.028079 0.550232 0.001435 0.000670 -0.000032 -0.000001 15 O 0.001436 0.001435 8.031820 0.003172 0.019864 0.000002 16 H 0.000676 0.000670 0.003172 0.609286 0.005985 0.005346 17 H -0.000032 -0.000032 0.019864 0.005985 0.562004 0.004771 18 H -0.000001 -0.000001 0.000002 0.005346 0.004771 0.617423 19 C 0.000000 0.000000 -0.000000 -0.000010 0.000054 -0.014009 20 H 0.000000 0.000000 -0.000000 0.000001 0.000003 0.007994 21 H -0.000000 -0.000000 -0.000000 0.000000 -0.000003 0.000129 22 H -0.000000 0.000000 -0.000000 0.000000 0.000002 0.000255 23 H 0.000000 -0.000000 -0.000000 0.000000 -0.000028 -0.000161 24 H 0.000000 0.000000 -0.000049 0.000003 0.004591 -0.000053 25 H 0.000000 -0.000000 -0.000000 0.000001 0.000456 -0.000037 26 H 0.000000 0.000000 -0.000000 -0.000000 -0.000004 -0.000007 27 H -0.000000 -0.000000 0.000000 0.000000 0.000034 -0.000000 28 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 29 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 30 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 31 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 33 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 34 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 -0.000000 0.000000 -0.000055 -0.000001 2 C 0.000004 -0.000000 0.000006 -0.000001 0.001122 0.000156 3 C 0.000016 0.000001 -0.000120 0.000005 0.001519 -0.002411 4 C -0.002779 -0.000013 0.001474 -0.000109 -0.040706 -0.037704 5 C -0.076379 0.004670 0.000184 -0.002852 0.360057 0.359670 6 C 0.360961 -0.030744 -0.033577 -0.027972 -0.034132 -0.024432 7 C -0.027948 -0.004586 -0.001036 -0.000970 0.004085 -0.011997 8 C 0.006669 0.000064 -0.000158 -0.000161 0.000173 0.004964 9 C -0.000221 0.000001 0.000005 0.000005 -0.000010 0.000331 10 C 0.000001 0.000000 -0.000000 -0.000000 -0.000000 -0.000026 11 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 12 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 13 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 14 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 15 O -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000049 16 H -0.000010 0.000001 0.000000 0.000000 0.000000 0.000003 17 H 0.000054 0.000003 -0.000003 0.000002 -0.000028 0.004591 18 H -0.014009 0.007994 0.000129 0.000255 -0.000161 -0.000053 19 C 5.183372 0.365467 0.363266 0.360132 -0.006130 0.005238 20 H 0.365467 0.552337 -0.027059 -0.026770 0.000091 -0.000174 21 H 0.363266 -0.027059 0.567728 -0.035478 -0.000358 0.000023 22 H 0.360132 -0.026770 -0.035478 0.566337 0.004545 -0.000018 23 H -0.006130 0.000091 -0.000358 0.004545 0.597910 -0.035296 24 H 0.005238 -0.000174 0.000023 -0.000018 -0.035296 0.576045 25 H -0.000116 -0.000002 -0.000031 0.000017 0.006050 -0.005359 26 H 0.001978 -0.000123 0.003089 0.000045 -0.004786 0.005448 27 H -0.000001 0.000000 0.000000 0.000001 -0.000130 0.004229 28 C -0.000007 0.000000 -0.000012 -0.000000 0.000225 0.000001 29 H -0.000008 0.000000 0.000100 0.000000 0.000000 0.000003 30 H 0.000000 0.000000 -0.000000 0.000000 0.000005 0.000000 31 H 0.000000 -0.000000 0.000000 0.000000 -0.000049 0.000000 32 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000003 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000007 -0.000000 34 H -0.000000 0.000000 0.000000 -0.000000 0.000002 0.000000 25 26 27 28 29 30 1 C -0.000186 0.000047 -0.017224 -0.088819 0.005235 -0.002213 2 C -0.000058 -0.006183 -0.031791 0.379393 -0.024051 -0.032297 3 C -0.029976 -0.036312 0.350708 -0.048569 -0.006667 0.000346 4 C 0.367028 0.363967 -0.063734 -0.021121 0.002408 0.000290 5 C -0.044950 -0.038890 -0.002086 0.000357 -0.000133 -0.000024 6 C -0.002523 -0.002546 -0.000002 -0.000005 -0.000004 0.000001 7 C 0.002972 -0.000067 0.000010 0.000000 -0.000001 0.000000 8 C 0.000945 0.000020 -0.000015 -0.000000 -0.000000 0.000000 9 C -0.000060 0.000001 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000002 -0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 12 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 13 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 15 O -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000001 -0.000000 0.000000 -0.000000 -0.000000 0.000000 17 H 0.000456 -0.000004 0.000034 0.000000 -0.000000 -0.000000 18 H -0.000037 -0.000007 -0.000000 -0.000000 0.000000 0.000000 19 C -0.000116 0.001978 -0.000001 -0.000007 -0.000008 0.000000 20 H -0.000002 -0.000123 0.000000 0.000000 0.000000 0.000000 21 H -0.000031 0.003089 0.000000 -0.000012 0.000100 -0.000000 22 H 0.000017 0.000045 0.000001 -0.000000 0.000000 0.000000 23 H 0.006050 -0.004786 -0.000130 0.000225 0.000000 0.000005 24 H -0.005359 0.005448 0.004229 0.000001 0.000003 0.000000 25 H 0.588756 -0.035229 -0.002289 0.000450 -0.000165 0.000045 26 H -0.035229 0.593456 0.005282 0.002693 0.007957 -0.000200 27 H -0.002289 0.005282 0.622280 0.007803 -0.000040 -0.000172 28 C 0.000450 0.002693 0.007803 5.189019 0.359587 0.364865 29 H -0.000165 0.007957 -0.000040 0.359587 0.561976 -0.028272 30 H 0.000045 -0.000200 -0.000172 0.364865 -0.028272 0.576451 31 H -0.000023 -0.000195 -0.000184 0.363834 -0.028450 -0.037210 32 H -0.000010 0.000014 0.008807 0.005182 -0.000185 -0.000042 33 H -0.000004 0.000000 0.000256 -0.001104 -0.000051 -0.000875 34 H 0.000019 -0.000000 0.000286 -0.000828 -0.000034 0.004766 31 32 33 34 1 C -0.001964 0.363892 0.363100 0.362839 2 C -0.031527 -0.028900 -0.032604 -0.032355 3 C -0.000444 -0.004961 -0.001425 -0.001435 4 C 0.000688 0.000002 -0.000121 -0.000218 5 C 0.000048 -0.000004 0.000016 -0.000004 6 C -0.000002 0.000000 -0.000000 0.000000 7 C 0.000000 0.000000 0.000000 -0.000000 8 C 0.000000 -0.000000 -0.000000 -0.000000 9 C 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 0.000000 0.000000 11 C -0.000000 0.000000 -0.000000 -0.000000 12 H 0.000000 -0.000000 0.000000 -0.000000 13 H -0.000000 -0.000000 -0.000000 0.000000 14 H 0.000000 -0.000000 0.000000 -0.000000 15 O -0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 -0.000000 -0.000000 17 H -0.000000 0.000000 -0.000000 0.000000 18 H -0.000000 0.000000 -0.000000 0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000000 -0.000000 0.000000 21 H 0.000000 -0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 -0.000000 23 H -0.000049 -0.000001 -0.000007 0.000002 24 H 0.000000 0.000003 -0.000000 0.000000 25 H -0.000023 -0.000010 -0.000004 0.000019 26 H -0.000195 0.000014 0.000000 -0.000000 27 H -0.000184 0.008807 0.000256 0.000286 28 C 0.363834 0.005182 -0.001104 -0.000828 29 H -0.028450 -0.000185 -0.000051 -0.000034 30 H -0.037210 -0.000042 -0.000875 0.004766 31 H 0.579167 -0.000029 0.004771 -0.000876 32 H -0.000029 0.556658 -0.027369 -0.027384 33 H 0.004771 -0.027369 0.585041 -0.038847 34 H -0.000876 -0.027384 -0.038847 0.583562 Mulliken charges: 1 1 C -0.506551 2 C 0.189138 3 C -0.162593 4 C -0.305131 5 C -0.336392 6 C 0.177649 7 C -0.183371 8 C -0.074670 9 C -0.209746 10 C 0.431852 11 C -0.537312 12 H 0.175167 13 H 0.164934 14 H 0.165104 15 O -0.470536 16 H 0.120885 17 H 0.163171 18 H 0.119715 19 C -0.519548 20 H 0.158844 21 H 0.161829 22 H 0.162988 23 H 0.146065 24 H 0.156817 25 H 0.154280 26 H 0.140547 27 H 0.117974 28 C -0.512946 29 H 0.150794 30 H 0.154536 31 H 0.152444 32 H 0.154329 33 H 0.149224 34 H 0.150509 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052490 2 C 0.189138 3 C -0.044619 4 C -0.010303 5 C -0.033510 6 C 0.177649 7 C -0.063656 8 C 0.088501 9 C -0.088861 10 C 0.431852 11 C -0.032106 15 O -0.470536 19 C -0.035887 28 C -0.055172 Electronic spatial extent (au): = 5584.5568 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2999 Y= 3.0930 Z= 0.6226 Tot= 3.4123 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.4716 YY= -88.8964 ZZ= -87.7764 XY= -6.8227 XZ= -3.4640 YZ= -0.5655 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9098 YY= -4.5149 ZZ= -3.3949 XY= -6.8227 XZ= -3.4640 YZ= -0.5655 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.5064 YYY= 16.6124 ZZZ= -0.8813 XYY= 16.5068 XXY= 14.2700 XXZ= 14.8083 XZZ= -3.2520 YZZ= -3.0043 YYZ= 2.3775 XYZ= 3.8129 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5496.1212 YYYY= -1386.8777 ZZZZ= -214.7226 XXXY= -28.6218 XXXZ= -38.3356 YYYX= -25.9124 YYYZ= 0.6686 ZZZX= -0.3449 ZZZY= 0.3171 XXYY= -1269.6923 XXZZ= -1025.8325 YYZZ= -268.4939 XXYZ= -17.2838 YYXZ= -18.0598 ZZXY= 15.4150 N-N= 8.114767869585D+02 E-N=-2.973173705537D+03 KE= 5.768928304165D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C13H20O1\ZDANOVSKAIA\22-Aug- 2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\c-t pseudoionone C13H20O\\0,1\C,-0.1490081159,-0.0621326805,-0.0230376649\C,-0.0647630 866,0.04862346,1.4813745144\C,1.0573492848,-0.2984197317,2.1310777309\ C,1.3365460828,-0.2677416692,3.6093462312\C,1.5912906639,-1.6902287402 ,4.1826158167\C,1.8824323238,-1.6835314638,5.6666133843\C,3.1308461474 ,-1.6760993908,6.1941350286\C,4.3728005995,-1.6955163961,5.4574032009\ C,5.6014359067,-1.6613283865,6.0211202891\C,6.8281109477,-1.6851538578 ,5.1922427981\C,8.1514858223,-1.6470933263,5.9404270962\H,8.979213541, -1.6692377317,5.2291267809\H,8.2200165381,-0.7402450583,6.5551244723\H ,8.2318840429,-2.5023429989,6.6237968526\O,6.7914108094,-1.7330024239, 3.9683125532\H,5.7154967699,-1.6145429369,7.1033013069\H,4.3452218179, -1.7375716908,4.3704069541\H,3.2239688202,-1.6484152188,7.2802597277\C ,0.6755789741,-1.6560783963,6.5684046233\H,0.9519772122,-1.5840237613, 7.6246001557\H,0.0184824543,-0.8086681303,6.3296929744\H,0.0695721456, -2.5630481202,6.4331575834\H,0.7009402356,-2.3034926377,3.9914587836\H ,2.4105597949,-2.1520385866,3.6221616511\H,2.233665596,0.3382144751,3. 7994039588\H,0.5202032065,0.2089565501,4.1615469359\H,1.8892471932,-0. 6667578167,1.5274401009\C,-1.3191646612,0.5734914325,2.1369048682\H,-1 .2473257241,0.6394784952,3.2250147961\H,-1.5652266057,1.5745972967,1.7 562282931\H,-2.1781945616,-0.0679472412,1.8954412645\H,0.7793964667,-0 .4454196205,-0.4576768204\H,-0.9681450641,-0.7298619397,-0.3256024218\ H,-0.3607809718,0.9146846914,-0.4805093235\\Version=ES64L-G16RevC.01\S tate=1-A\HF=-582.620569\RMSD=4.780e-09\RMSF=2.854e-06\Dipole=-1.032604 9,0.1276669,0.8483801\Quadrupole=-0.5270928,-2.7010943,3.2281871,0.474 7186,6.9066271,-1.3139968\PG=C01 [X(C13H20O1)]\\@ The archive entry for this job was punched. E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 1 hours 17 minutes 15.9 seconds. Elapsed time: 0 days 0 hours 6 minutes 29.3 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 22 22:55:58 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-13362/513763/Gau-15615.chk" ------------------------ c-t pseudoionone C13H20O ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.1490081159,-0.0621326805,-0.0230376649 C,0,-0.0647630866,0.04862346,1.4813745144 C,0,1.0573492848,-0.2984197317,2.1310777309 C,0,1.3365460828,-0.2677416692,3.6093462312 C,0,1.5912906639,-1.6902287402,4.1826158167 C,0,1.8824323238,-1.6835314638,5.6666133843 C,0,3.1308461474,-1.6760993908,6.1941350286 C,0,4.3728005995,-1.6955163961,5.4574032009 C,0,5.6014359067,-1.6613283865,6.0211202891 C,0,6.8281109477,-1.6851538578,5.1922427981 C,0,8.1514858223,-1.6470933263,5.9404270962 H,0,8.979213541,-1.6692377317,5.2291267809 H,0,8.2200165381,-0.7402450583,6.5551244723 H,0,8.2318840429,-2.5023429989,6.6237968526 O,0,6.7914108094,-1.7330024239,3.9683125532 H,0,5.7154967699,-1.6145429369,7.1033013069 H,0,4.3452218179,-1.7375716908,4.3704069541 H,0,3.2239688202,-1.6484152188,7.2802597277 C,0,0.6755789741,-1.6560783963,6.5684046233 H,0,0.9519772122,-1.5840237613,7.6246001557 H,0,0.0184824543,-0.8086681303,6.3296929744 H,0,0.0695721456,-2.5630481202,6.4331575834 H,0,0.7009402356,-2.3034926377,3.9914587836 H,0,2.4105597949,-2.1520385866,3.6221616511 H,0,2.233665596,0.3382144751,3.7994039588 H,0,0.5202032065,0.2089565501,4.1615469359 H,0,1.8892471932,-0.6667578167,1.5274401009 C,0,-1.3191646612,0.5734914325,2.1369048682 H,0,-1.2473257241,0.6394784952,3.2250147961 H,0,-1.5652266057,1.5745972967,1.7562282931 H,0,-2.1781945616,-0.0679472412,1.8954412645 H,0,0.7793964667,-0.4454196205,-0.4576768204 H,0,-0.9681450641,-0.7298619397,-0.3256024218 H,0,-0.3607809718,0.9146846914,-0.4805093235 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5108 calculate D2E/DX2 analytically ! ! R2 R(1,32) 1.0944 calculate D2E/DX2 analytically ! ! R3 R(1,33) 1.0993 calculate D2E/DX2 analytically ! ! R4 R(1,34) 1.0992 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3423 calculate D2E/DX2 analytically ! ! R6 R(2,28) 1.5095 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5047 calculate D2E/DX2 analytically ! ! R8 R(3,27) 1.0918 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5547 calculate D2E/DX2 analytically ! ! R10 R(4,25) 1.0991 calculate D2E/DX2 analytically ! ! R11 R(4,26) 1.0948 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5123 calculate D2E/DX2 analytically ! ! R13 R(5,23) 1.0979 calculate D2E/DX2 analytically ! ! R14 R(5,24) 1.0948 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.3553 calculate D2E/DX2 analytically ! ! R16 R(6,19) 1.5068 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.4442 calculate D2E/DX2 analytically ! ! R18 R(7,18) 1.0905 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.3522 calculate D2E/DX2 analytically ! ! R20 R(8,17) 1.0882 calculate D2E/DX2 analytically ! ! R21 R(9,10) 1.4807 calculate D2E/DX2 analytically ! ! R22 R(9,16) 1.0892 calculate D2E/DX2 analytically ! ! R23 R(10,11) 1.5207 calculate D2E/DX2 analytically ! ! R24 R(10,15) 1.2254 calculate D2E/DX2 analytically ! ! R25 R(11,12) 1.0916 calculate D2E/DX2 analytically ! ! R26 R(11,13) 1.0977 calculate D2E/DX2 analytically ! ! R27 R(11,14) 1.0977 calculate D2E/DX2 analytically ! ! R28 R(19,20) 1.0941 calculate D2E/DX2 analytically ! ! R29 R(19,21) 1.0986 calculate D2E/DX2 analytically ! ! R30 R(19,22) 1.0991 calculate D2E/DX2 analytically ! ! R31 R(28,29) 1.0925 calculate D2E/DX2 analytically ! ! R32 R(28,30) 1.0989 calculate D2E/DX2 analytically ! ! R33 R(28,31) 1.0989 calculate D2E/DX2 analytically ! ! A1 A(2,1,32) 111.9517 calculate D2E/DX2 analytically ! ! A2 A(2,1,33) 111.1095 calculate D2E/DX2 analytically ! ! A3 A(2,1,34) 111.1005 calculate D2E/DX2 analytically ! ! A4 A(32,1,33) 108.0644 calculate D2E/DX2 analytically ! ! A5 A(32,1,34) 108.0213 calculate D2E/DX2 analytically ! ! A6 A(33,1,34) 106.3603 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.6396 calculate D2E/DX2 analytically ! ! A8 A(1,2,28) 114.3031 calculate D2E/DX2 analytically ! ! A9 A(3,2,28) 125.0566 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 128.7093 calculate D2E/DX2 analytically ! ! A11 A(2,3,27) 117.1663 calculate D2E/DX2 analytically ! ! A12 A(4,3,27) 114.1202 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.963 calculate D2E/DX2 analytically ! ! A14 A(3,4,25) 109.4241 calculate D2E/DX2 analytically ! ! A15 A(3,4,26) 111.4718 calculate D2E/DX2 analytically ! ! A16 A(5,4,25) 107.8739 calculate D2E/DX2 analytically ! ! A17 A(5,4,26) 109.5479 calculate D2E/DX2 analytically ! ! A18 A(25,4,26) 106.3402 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.9129 calculate D2E/DX2 analytically ! ! A20 A(4,5,23) 108.3009 calculate D2E/DX2 analytically ! ! A21 A(4,5,24) 108.6514 calculate D2E/DX2 analytically ! ! A22 A(6,5,23) 109.2355 calculate D2E/DX2 analytically ! ! A23 A(6,5,24) 111.1092 calculate D2E/DX2 analytically ! ! A24 A(23,5,24) 106.3864 calculate D2E/DX2 analytically ! ! A25 A(5,6,7) 124.0071 calculate D2E/DX2 analytically ! ! A26 A(5,6,19) 115.6686 calculate D2E/DX2 analytically ! ! A27 A(7,6,19) 120.3126 calculate D2E/DX2 analytically ! ! A28 A(6,7,8) 126.4071 calculate D2E/DX2 analytically ! ! A29 A(6,7,18) 117.806 calculate D2E/DX2 analytically ! ! A30 A(8,7,18) 115.7864 calculate D2E/DX2 analytically ! ! A31 A(7,8,9) 124.6371 calculate D2E/DX2 analytically ! ! A32 A(7,8,17) 119.2305 calculate D2E/DX2 analytically ! ! A33 A(9,8,17) 116.1322 calculate D2E/DX2 analytically ! ! A34 A(8,9,10) 121.2634 calculate D2E/DX2 analytically ! ! A35 A(8,9,16) 120.6932 calculate D2E/DX2 analytically ! ! A36 A(10,9,16) 118.0434 calculate D2E/DX2 analytically ! ! A37 A(9,10,11) 116.4322 calculate D2E/DX2 analytically ! ! A38 A(9,10,15) 122.34 calculate D2E/DX2 analytically ! ! A39 A(11,10,15) 121.2278 calculate D2E/DX2 analytically ! ! A40 A(10,11,12) 109.8024 calculate D2E/DX2 analytically ! ! A41 A(10,11,13) 110.5192 calculate D2E/DX2 analytically ! ! A42 A(10,11,14) 110.52 calculate D2E/DX2 analytically ! ! A43 A(12,11,13) 109.5312 calculate D2E/DX2 analytically ! ! A44 A(12,11,14) 109.5314 calculate D2E/DX2 analytically ! ! A45 A(13,11,14) 106.8868 calculate D2E/DX2 analytically ! ! A46 A(6,19,20) 112.1228 calculate D2E/DX2 analytically ! ! A47 A(6,19,21) 111.2892 calculate D2E/DX2 analytically ! ! A48 A(6,19,22) 110.6656 calculate D2E/DX2 analytically ! ! A49 A(20,19,21) 108.0627 calculate D2E/DX2 analytically ! ! A50 A(20,19,22) 108.2039 calculate D2E/DX2 analytically ! ! A51 A(21,19,22) 106.2595 calculate D2E/DX2 analytically ! ! A52 A(2,28,29) 113.5082 calculate D2E/DX2 analytically ! ! A53 A(2,28,30) 110.6329 calculate D2E/DX2 analytically ! ! A54 A(2,28,31) 110.5608 calculate D2E/DX2 analytically ! ! A55 A(29,28,30) 107.7412 calculate D2E/DX2 analytically ! ! A56 A(29,28,31) 107.7884 calculate D2E/DX2 analytically ! ! A57 A(30,28,31) 106.295 calculate D2E/DX2 analytically ! ! D1 D(32,1,2,3) 0.2526 calculate D2E/DX2 analytically ! ! D2 D(32,1,2,28) 179.9782 calculate D2E/DX2 analytically ! ! D3 D(33,1,2,3) 121.1814 calculate D2E/DX2 analytically ! ! D4 D(33,1,2,28) -59.0929 calculate D2E/DX2 analytically ! ! D5 D(34,1,2,3) -120.6147 calculate D2E/DX2 analytically ! ! D6 D(34,1,2,28) 59.111 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.6931 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,27) -0.4995 calculate D2E/DX2 analytically ! ! D9 D(28,2,3,4) 0.6123 calculate D2E/DX2 analytically ! ! D10 D(28,2,3,27) 179.8059 calculate D2E/DX2 analytically ! ! D11 D(1,2,28,29) 179.4605 calculate D2E/DX2 analytically ! ! D12 D(1,2,28,30) -59.2838 calculate D2E/DX2 analytically ! ! D13 D(1,2,28,31) 58.1967 calculate D2E/DX2 analytically ! ! D14 D(3,2,28,29) -0.8278 calculate D2E/DX2 analytically ! ! D15 D(3,2,28,30) 120.4279 calculate D2E/DX2 analytically ! ! D16 D(3,2,28,31) -122.0917 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 116.0784 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,25) -124.3758 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,26) -7.0357 calculate D2E/DX2 analytically ! ! D20 D(27,3,4,5) -63.1355 calculate D2E/DX2 analytically ! ! D21 D(27,3,4,25) 56.4103 calculate D2E/DX2 analytically ! ! D22 D(27,3,4,26) 173.7503 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 179.6622 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,23) -59.2384 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,24) 55.928 calculate D2E/DX2 analytically ! ! D26 D(25,4,5,6) 59.2102 calculate D2E/DX2 analytically ! ! D27 D(25,4,5,23) -179.6905 calculate D2E/DX2 analytically ! ! D28 D(25,4,5,24) -64.5241 calculate D2E/DX2 analytically ! ! D29 D(26,4,5,6) -56.1426 calculate D2E/DX2 analytically ! ! D30 D(26,4,5,23) 64.9568 calculate D2E/DX2 analytically ! ! D31 D(26,4,5,24) -179.8768 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -95.3872 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,19) 83.3687 calculate D2E/DX2 analytically ! ! D34 D(23,5,6,7) 144.0455 calculate D2E/DX2 analytically ! ! D35 D(23,5,6,19) -37.1986 calculate D2E/DX2 analytically ! ! D36 D(24,5,6,7) 26.981 calculate D2E/DX2 analytically ! ! D37 D(24,5,6,19) -154.2631 calculate D2E/DX2 analytically ! ! D38 D(5,6,7,8) -1.0949 calculate D2E/DX2 analytically ! ! D39 D(5,6,7,18) 178.6151 calculate D2E/DX2 analytically ! ! D40 D(19,6,7,8) -179.7959 calculate D2E/DX2 analytically ! ! D41 D(19,6,7,18) -0.0859 calculate D2E/DX2 analytically ! ! D42 D(5,6,19,20) -176.128 calculate D2E/DX2 analytically ! ! D43 D(5,6,19,21) -54.9552 calculate D2E/DX2 analytically ! ! D44 D(5,6,19,22) 62.9581 calculate D2E/DX2 analytically ! ! D45 D(7,6,19,20) 2.6773 calculate D2E/DX2 analytically ! ! D46 D(7,6,19,21) 123.8501 calculate D2E/DX2 analytically ! ! D47 D(7,6,19,22) -118.2366 calculate D2E/DX2 analytically ! ! D48 D(6,7,8,9) 178.665 calculate D2E/DX2 analytically ! ! D49 D(6,7,8,17) -1.1485 calculate D2E/DX2 analytically ! ! D50 D(18,7,8,9) -1.0501 calculate D2E/DX2 analytically ! ! D51 D(18,7,8,17) 179.1364 calculate D2E/DX2 analytically ! ! D52 D(7,8,9,10) 179.9789 calculate D2E/DX2 analytically ! ! D53 D(7,8,9,16) -0.0652 calculate D2E/DX2 analytically ! ! D54 D(17,8,9,10) -0.2024 calculate D2E/DX2 analytically ! ! D55 D(17,8,9,16) 179.7534 calculate D2E/DX2 analytically ! ! D56 D(8,9,10,11) -179.8051 calculate D2E/DX2 analytically ! ! D57 D(8,9,10,15) 0.1904 calculate D2E/DX2 analytically ! ! D58 D(16,9,10,11) 0.2379 calculate D2E/DX2 analytically ! ! D59 D(16,9,10,15) -179.7666 calculate D2E/DX2 analytically ! ! D60 D(9,10,11,12) 179.9907 calculate D2E/DX2 analytically ! ! D61 D(9,10,11,13) -59.0676 calculate D2E/DX2 analytically ! ! D62 D(9,10,11,14) 59.0482 calculate D2E/DX2 analytically ! ! D63 D(15,10,11,12) -0.0049 calculate D2E/DX2 analytically ! ! D64 D(15,10,11,13) 120.9368 calculate D2E/DX2 analytically ! ! D65 D(15,10,11,14) -120.9474 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 -0.149008 -0.062133 -0.023038 2 6 0 -0.064763 0.048623 1.481375 3 6 0 1.057349 -0.298420 2.131078 4 6 0 1.336546 -0.267742 3.609346 5 6 0 1.591291 -1.690229 4.182616 6 6 0 1.882432 -1.683531 5.666613 7 6 0 3.130846 -1.676099 6.194135 8 6 0 4.372801 -1.695516 5.457403 9 6 0 5.601436 -1.661328 6.021120 10 6 0 6.828111 -1.685154 5.192243 11 6 0 8.151486 -1.647093 5.940427 12 1 0 8.979214 -1.669238 5.229127 13 1 0 8.220017 -0.740245 6.555124 14 1 0 8.231884 -2.502343 6.623797 15 8 0 6.791411 -1.733002 3.968313 16 1 0 5.715497 -1.614543 7.103301 17 1 0 4.345222 -1.737572 4.370407 18 1 0 3.223969 -1.648415 7.280260 19 6 0 0.675579 -1.656078 6.568405 20 1 0 0.951977 -1.584024 7.624600 21 1 0 0.018482 -0.808668 6.329693 22 1 0 0.069572 -2.563048 6.433158 23 1 0 0.700940 -2.303493 3.991459 24 1 0 2.410560 -2.152039 3.622162 25 1 0 2.233666 0.338214 3.799404 26 1 0 0.520203 0.208957 4.161547 27 1 0 1.889247 -0.666758 1.527440 28 6 0 -1.319165 0.573491 2.136905 29 1 0 -1.247326 0.639478 3.225015 30 1 0 -1.565227 1.574597 1.756228 31 1 0 -2.178195 -0.067947 1.895441 32 1 0 0.779396 -0.445420 -0.457677 33 1 0 -0.968145 -0.729862 -0.325602 34 1 0 -0.360781 0.914685 -0.480509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510834 0.000000 3 C 2.480190 1.342270 0.000000 4 C 3.929804 2.567493 1.504716 0.000000 5 C 4.833928 3.614253 2.535948 1.554671 0.000000 6 C 6.255223 4.930330 3.885783 2.556326 1.512302 7 C 7.212182 5.949512 4.765063 3.447335 2.533109 8 C 7.290400 6.208285 4.899851 3.830496 3.059724 9 C 8.494521 7.459158 6.135037 5.093920 4.411598 10 C 8.860787 8.017995 6.677983 5.888285 5.333260 11 C 10.342785 9.500808 8.164364 7.333482 6.791754 12 H 10.653283 9.939326 8.615856 7.937143 7.461704 13 H 10.666425 9.746939 8.430374 7.502202 7.104314 14 H 10.971526 10.088919 8.747328 7.850226 7.121543 15 O 8.178759 7.507741 6.189743 5.659629 5.204710 16 H 9.358798 8.233079 6.939274 5.761667 5.054227 17 H 6.504426 5.566414 4.230350 3.433911 2.760732 18 H 8.199477 6.879155 5.747243 4.352497 3.501826 19 C 6.831377 5.415902 4.656056 3.334724 2.555716 20 H 7.874940 6.437276 5.642931 4.242965 3.502464 21 H 6.398637 4.924233 4.355223 3.070860 2.803715 22 H 6.927107 5.599913 4.961062 3.853254 2.853485 23 H 4.675713 3.524099 2.758326 2.166630 1.097888 24 H 4.920018 3.943743 2.736862 2.168927 1.094796 25 H 4.521999 3.277178 2.138302 1.099149 2.161962 26 H 4.246420 2.747948 2.160732 1.094798 2.180499 27 H 2.631357 2.081357 1.091836 2.190668 2.861159 28 C 2.537447 1.509546 2.531419 3.150961 4.216647 29 H 3.499772 2.188115 2.718065 2.765349 3.795033 30 H 2.801847 2.157668 3.244474 3.904938 5.148791 31 H 2.792524 2.156764 3.252289 3.915455 4.698083 32 H 1.094420 2.171774 2.607780 4.108852 4.872478 33 H 1.099269 2.165018 3.213106 4.583555 5.272291 34 H 1.099227 2.164873 3.209845 4.583227 5.686905 6 7 8 9 10 6 C 0.000000 7 C 1.355312 0.000000 8 C 2.499169 1.444161 0.000000 9 C 3.735928 2.476684 1.352217 0.000000 10 C 4.968377 3.830618 2.469609 1.480654 0.000000 11 C 6.275136 5.027130 3.809740 2.551366 1.520707 12 H 7.110267 5.927452 4.612141 3.469394 2.151478 13 H 6.468710 5.187079 4.113223 2.826751 2.165110 14 H 6.473190 5.185352 4.111444 2.826620 2.165115 15 O 5.194684 4.284537 2.840506 2.373857 1.225415 16 H 4.094046 2.740582 2.125646 1.089181 2.212474 17 H 2.783595 2.191910 1.088159 2.075751 2.615894 18 H 2.098763 1.090461 2.155189 2.690344 4.165454 19 C 1.506810 2.483710 3.860742 4.956169 6.304627 20 H 2.170106 2.608099 4.051075 4.918800 6.360467 21 H 2.163185 3.233824 4.528518 5.656113 6.959386 22 H 2.155830 3.196124 4.496942 5.619999 6.927367 23 H 2.141592 3.339139 4.000148 5.342917 6.274269 24 H 2.162915 2.713002 2.725236 4.022125 4.711464 25 H 2.774399 3.255323 3.385398 4.502896 5.209889 26 H 2.775321 3.807927 4.488738 5.724937 6.666310 27 H 4.262233 4.933394 4.761406 5.912925 6.233802 28 C 5.272876 6.428404 6.969403 8.244772 8.989698 29 H 4.599257 5.774597 6.482405 7.747093 8.630561 30 H 6.147590 7.232921 7.723504 8.945478 9.637442 31 H 5.772395 7.017894 7.632306 8.948896 9.726140 32 H 6.344804 7.161738 7.033027 8.167332 8.369318 33 H 6.703874 7.759128 7.931037 9.181934 9.599000 34 H 7.040586 7.965833 8.029866 9.189943 9.519425 11 12 13 14 15 11 C 0.000000 12 H 1.091591 0.000000 13 H 1.097690 1.788205 0.000000 14 H 1.097684 1.788203 1.763476 0.000000 15 O 2.397169 2.525906 3.117383 3.117442 0.000000 16 H 2.699515 3.763957 2.708785 2.711147 3.316591 17 H 4.118349 4.713380 4.558693 4.557278 2.479020 18 H 5.106425 6.109863 5.129433 5.122436 4.868551 19 C 7.502241 8.410956 7.599833 7.603748 6.646036 20 H 7.394142 8.377474 7.394602 7.405536 6.891271 21 H 8.185367 9.068987 8.204917 8.391364 7.232086 22 H 8.148563 9.034949 8.352678 8.164764 7.207465 23 H 7.729163 8.394278 8.096458 7.980217 6.117175 24 H 6.211888 6.779576 6.659221 6.558989 4.414439 25 H 6.598941 7.181670 6.677834 7.212807 5.009143 26 H 8.052690 8.730532 8.118948 8.537203 6.567845 27 H 7.723415 8.060712 8.084655 8.340939 5.579063 28 C 10.444664 10.984000 10.594458 10.991610 8.628754 29 H 10.046867 10.673741 10.130342 10.548847 8.414419 30 H 11.058992 11.565842 11.141763 11.674675 9.255643 31 H 11.205263 11.754376 11.414352 11.689883 9.355374 32 H 9.835012 10.053580 10.228838 10.484168 7.575722 33 H 11.102797 11.431858 11.478973 11.665178 8.924948 34 H 10.965848 11.247760 11.219136 11.661095 8.829276 16 17 18 19 20 16 H 0.000000 17 H 3.059657 0.000000 18 H 2.498034 3.119680 0.000000 19 C 5.068393 4.278331 2.645957 0.000000 20 H 4.792056 4.703983 2.298839 1.094137 0.000000 21 H 5.805504 4.839663 3.447303 1.098573 1.774647 22 H 5.764132 4.818457 3.391807 1.099150 1.776700 23 H 5.941716 3.707379 4.196548 2.657149 3.712192 24 H 4.830098 2.115318 3.781131 3.454922 4.297629 25 H 5.181906 3.015560 4.128408 3.751293 4.468764 26 H 6.242607 4.296901 4.526207 3.048846 3.923512 27 H 6.828522 3.906522 5.986657 5.278548 6.236603 28 C 8.884765 6.512666 7.213254 5.346791 6.318841 29 H 8.282670 6.183759 6.455381 4.488363 5.397893 30 H 9.579704 7.262079 7.989939 6.214138 7.123973 31 H 9.582491 7.174124 7.789578 5.701120 6.702218 32 H 9.104962 6.139638 8.203584 7.130378 8.163909 33 H 10.032066 7.162391 8.733081 7.147520 8.223271 34 H 10.041530 7.260325 8.924654 7.574302 8.582522 21 22 23 24 25 21 H 0.000000 22 H 1.758171 0.000000 23 H 2.857899 2.535328 0.000000 24 H 3.854530 3.681148 1.755596 0.000000 25 H 3.553131 4.476302 3.060188 2.502812 0.000000 26 H 2.447068 3.612104 2.524678 3.072244 1.756078 27 H 5.155728 5.565357 3.187846 2.620245 2.508070 28 C 4.612931 5.497659 3.974573 4.852355 3.929613 29 H 3.652181 4.720442 3.611683 4.618487 3.540902 30 H 5.394874 6.454947 5.017106 5.759896 4.487181 31 H 5.003663 5.645250 4.204803 5.327445 4.822297 32 H 6.839542 7.243742 4.822178 4.713632 4.566368 33 H 6.728492 7.079425 4.888678 5.387307 5.329921 34 H 7.035101 7.751040 5.610919 5.823833 5.037969 26 27 28 29 30 26 H 0.000000 27 H 3.095105 0.000000 28 C 2.759590 3.493361 0.000000 29 H 2.046118 3.798171 1.092473 0.000000 30 H 3.464037 4.124246 1.098942 1.769984 0.000000 31 H 3.534581 4.127721 1.098945 1.770518 1.758710 32 H 4.672539 2.285049 3.489125 4.341293 3.805141 33 H 4.819862 3.406235 2.808182 3.815746 3.162445 34 H 4.777329 3.405209 2.808161 3.820027 2.624723 31 32 33 34 31 H 0.000000 32 H 3.798288 0.000000 33 H 2.614457 1.775458 0.000000 34 H 3.148603 1.774939 1.759949 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 4.683519 -2.204440 -0.390474 2 6 0 3.925258 -0.997724 0.111021 3 6 0 2.585027 -0.957594 0.048899 4 6 0 1.655323 0.142320 0.484799 5 6 0 0.869402 0.747829 -0.712151 6 6 0 -0.078251 1.850751 -0.296730 7 6 0 -1.394979 1.661165 -0.037587 8 6 0 -2.115767 0.413170 -0.130194 9 6 0 -3.427020 0.259424 0.162156 10 6 0 -4.092199 -1.057768 0.040175 11 6 0 -5.570776 -1.104652 0.392539 12 1 0 -5.949232 -2.120599 0.265282 13 1 0 -5.729685 -0.781021 1.429329 14 1 0 -6.140635 -0.417989 -0.246730 15 8 0 -3.493750 -2.063116 -0.324212 16 1 0 -4.025144 1.106150 0.496248 17 1 0 -1.588479 -0.482320 -0.452923 18 1 0 -1.981017 2.525210 0.277198 19 6 0 0.536329 3.218752 -0.150652 20 1 0 -0.183345 3.956753 0.216175 21 1 0 1.389011 3.201079 0.541797 22 1 0 0.929668 3.572201 -1.114234 23 1 0 1.594118 1.146489 -1.434103 24 1 0 0.335156 -0.058956 -1.224263 25 1 0 0.923798 -0.259411 1.200069 26 1 0 2.194066 0.938029 1.009379 27 1 0 2.079861 -1.823715 -0.383245 28 6 0 4.800669 0.098843 0.667730 29 1 0 4.239938 0.968597 1.017885 30 1 0 5.400255 -0.274213 1.509752 31 1 0 5.516377 0.444157 -0.091349 32 1 0 4.012873 -2.974320 -0.784522 33 1 0 5.388357 -1.926261 -1.186849 34 1 0 5.284854 -2.655379 0.411617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0062593 0.2328059 0.1945560 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 811.4767869585 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 250 RedAO= T EigKep= 1.65D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513763/Gau-15615.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. SCF Done: E(RB3LYP) = -582.620569023 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 250 NBasis= 250 NAE= 53 NBE= 53 NFC= 0 NFV= 0 NROrb= 250 NOA= 53 NOB= 53 NVA= 197 NVB= 197 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 35 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 3.03D+02 1.31D+01. AX will form 60 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 5.11D+01 1.40D+00. 102 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 3.97D-01 9.32D-02. 102 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 7.77D-04 2.95D-03. 102 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 7.53D-07 9.06D-05. 52 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 4.58D-10 1.77D-06. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 4.09D-13 6.19D-08. 2 vectors produced by pass 7 Test12= 1.04D-14 1.00D-09 XBig12= 3.57D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 567 with 105 vectors. Isotropic polarizability for W= 0.000000 161.40 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) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11865 -10.26156 -10.21033 -10.20119 -10.19188 Alpha occ. eigenvalues -- -10.19114 -10.19058 -10.18994 -10.18982 -10.18442 Alpha occ. eigenvalues -- -10.18107 -10.17996 -10.17778 -10.17612 -1.01678 Alpha occ. eigenvalues -- -0.83514 -0.81028 -0.78578 -0.75243 -0.73528 Alpha occ. eigenvalues -- -0.69161 -0.69074 -0.67825 -0.61784 -0.59900 Alpha occ. eigenvalues -- -0.53389 -0.52179 -0.50994 -0.47703 -0.47106 Alpha occ. eigenvalues -- -0.45622 -0.44150 -0.43713 -0.43066 -0.42979 Alpha occ. eigenvalues -- -0.42118 -0.41409 -0.40083 -0.38782 -0.38367 Alpha occ. eigenvalues -- -0.37709 -0.37547 -0.37248 -0.36757 -0.36301 Alpha occ. eigenvalues -- -0.35234 -0.34168 -0.34016 -0.32071 -0.30810 Alpha occ. eigenvalues -- -0.23501 -0.23463 -0.22088 Alpha virt. eigenvalues -- -0.06041 0.02702 0.03703 0.07935 0.09460 Alpha virt. eigenvalues -- 0.10022 0.10546 0.11414 0.11914 0.13007 Alpha virt. eigenvalues -- 0.14229 0.14954 0.15788 0.16195 0.16514 Alpha virt. eigenvalues -- 0.16791 0.17446 0.17958 0.18460 0.18879 Alpha virt. eigenvalues -- 0.19280 0.20744 0.21414 0.22988 0.23409 Alpha virt. eigenvalues -- 0.24345 0.24718 0.25523 0.26343 0.28197 Alpha virt. eigenvalues -- 0.32223 0.33724 0.33978 0.37053 0.40245 Alpha virt. eigenvalues -- 0.44906 0.46291 0.49202 0.49756 0.51107 Alpha virt. eigenvalues -- 0.51966 0.53095 0.53778 0.54303 0.55503 Alpha virt. eigenvalues -- 0.56015 0.56507 0.57435 0.58663 0.59665 Alpha virt. eigenvalues -- 0.60661 0.61305 0.63105 0.63916 0.64805 Alpha virt. eigenvalues -- 0.65962 0.66302 0.68492 0.69946 0.70459 Alpha virt. eigenvalues -- 0.71768 0.73076 0.73356 0.73896 0.74653 Alpha virt. eigenvalues -- 0.74956 0.77558 0.78350 0.80534 0.81930 Alpha virt. eigenvalues -- 0.83095 0.83236 0.83783 0.84737 0.86624 Alpha virt. eigenvalues -- 0.87149 0.87923 0.89151 0.89370 0.89883 Alpha virt. eigenvalues -- 0.90446 0.90552 0.91887 0.92123 0.92781 Alpha virt. eigenvalues -- 0.94614 0.94943 0.95583 0.96145 0.97585 Alpha virt. eigenvalues -- 0.97931 0.99326 1.01395 1.02943 1.03426 Alpha virt. eigenvalues -- 1.03544 1.09667 1.12157 1.15996 1.17781 Alpha virt. eigenvalues -- 1.18727 1.20574 1.22333 1.29310 1.30314 Alpha virt. eigenvalues -- 1.32916 1.33573 1.35645 1.36116 1.39895 Alpha virt. eigenvalues -- 1.40670 1.43338 1.43916 1.44748 1.45321 Alpha virt. eigenvalues -- 1.48430 1.52356 1.53839 1.60182 1.64625 Alpha virt. eigenvalues -- 1.67289 1.71068 1.73593 1.75149 1.79791 Alpha virt. eigenvalues -- 1.81194 1.81820 1.83199 1.84815 1.85363 Alpha virt. eigenvalues -- 1.85648 1.88189 1.89327 1.90574 1.91277 Alpha virt. eigenvalues -- 1.92242 1.92785 1.96348 1.96742 1.98695 Alpha virt. eigenvalues -- 2.00322 2.03295 2.05272 2.06390 2.06891 Alpha virt. eigenvalues -- 2.08838 2.12018 2.13584 2.17150 2.17385 Alpha virt. eigenvalues -- 2.20421 2.21843 2.22439 2.27012 2.28018 Alpha virt. eigenvalues -- 2.28551 2.29663 2.34080 2.36014 2.37861 Alpha virt. eigenvalues -- 2.38968 2.39751 2.41420 2.42713 2.44677 Alpha virt. eigenvalues -- 2.48008 2.48849 2.50949 2.51902 2.59980 Alpha virt. eigenvalues -- 2.62010 2.64619 2.67550 2.70087 2.75146 Alpha virt. eigenvalues -- 2.79405 2.86583 2.89786 2.95371 2.98442 Alpha virt. eigenvalues -- 3.05268 3.12570 3.16356 3.96902 4.09109 Alpha virt. eigenvalues -- 4.10678 4.15100 4.20909 4.21884 4.24122 Alpha virt. eigenvalues -- 4.28496 4.31156 4.34854 4.48600 4.50892 Alpha virt. eigenvalues -- 4.56529 4.60041 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.176370 0.364120 -0.025504 0.006998 -0.000084 0.000002 2 C 0.364120 4.590123 0.720661 -0.023155 -0.001780 -0.000019 3 C -0.025504 0.720661 4.931037 0.355904 -0.043988 0.004152 4 C 0.006998 -0.023155 0.355904 5.089478 0.346839 -0.036370 5 C -0.000084 -0.001780 -0.043988 0.346839 5.161812 0.368322 6 C 0.000002 -0.000019 0.004152 -0.036370 0.368322 4.709691 7 C -0.000000 -0.000001 0.000061 -0.003322 -0.049260 0.635890 8 C 0.000000 -0.000000 -0.000045 -0.000262 -0.015341 -0.019949 9 C 0.000000 0.000000 -0.000000 -0.000011 0.000767 0.003326 10 C -0.000000 0.000000 0.000000 0.000001 0.000002 -0.000227 11 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 12 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 13 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 15 O -0.000000 0.000000 0.000000 -0.000000 0.000008 -0.000020 16 H 0.000000 0.000000 0.000000 -0.000001 0.000006 0.000272 17 H -0.000000 0.000001 0.000039 -0.000226 0.002885 -0.008111 18 H 0.000000 0.000000 0.000003 -0.000091 0.006524 -0.039630 19 C 0.000000 0.000004 0.000016 -0.002779 -0.076379 0.360961 20 H 0.000000 -0.000000 0.000001 -0.000013 0.004670 -0.030744 21 H -0.000000 0.000006 -0.000120 0.001474 0.000184 -0.033577 22 H 0.000000 -0.000001 0.000005 -0.000109 -0.002852 -0.027972 23 H -0.000055 0.001122 0.001519 -0.040706 0.360057 -0.034132 24 H -0.000001 0.000156 -0.002411 -0.037704 0.359670 -0.024432 25 H -0.000186 -0.000058 -0.029976 0.367028 -0.044950 -0.002523 26 H 0.000047 -0.006183 -0.036312 0.363966 -0.038890 -0.002546 27 H -0.017224 -0.031791 0.350708 -0.063734 -0.002086 -0.000002 28 C -0.088819 0.379393 -0.048569 -0.021121 0.000357 -0.000005 29 H 0.005235 -0.024051 -0.006667 0.002408 -0.000133 -0.000004 30 H -0.002213 -0.032297 0.000346 0.000290 -0.000024 0.000001 31 H -0.001964 -0.031527 -0.000444 0.000688 0.000048 -0.000002 32 H 0.363892 -0.028900 -0.004961 0.000002 -0.000004 0.000000 33 H 0.363100 -0.032604 -0.001425 -0.000121 0.000016 -0.000000 34 H 0.362839 -0.032355 -0.001435 -0.000218 -0.000004 0.000000 7 8 9 10 11 12 1 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 2 C -0.000001 -0.000000 0.000000 0.000000 0.000000 -0.000000 3 C 0.000061 -0.000045 -0.000000 0.000000 0.000000 -0.000000 4 C -0.003322 -0.000262 -0.000011 0.000001 -0.000000 -0.000000 5 C -0.049260 -0.015341 0.000767 0.000002 0.000000 -0.000000 6 C 0.635890 -0.019949 0.003326 -0.000227 0.000000 -0.000000 7 C 4.970202 0.382294 -0.021104 0.004519 -0.000113 0.000001 8 C 0.382294 4.918918 0.542922 -0.000301 0.008973 -0.000176 9 C -0.021104 0.542922 5.318711 0.302009 -0.132570 0.005831 10 C 0.004519 -0.000301 0.302009 4.449711 0.325541 -0.018977 11 C -0.000113 0.008973 -0.132570 0.325541 5.371167 0.347721 12 H 0.000001 -0.000176 0.005831 -0.018977 0.347721 0.527386 13 H -0.000001 -0.000326 0.004113 -0.021730 0.350358 -0.021833 14 H -0.000001 -0.000340 0.004141 -0.021771 0.350459 -0.021816 15 O 0.000961 0.000869 -0.102414 0.592349 -0.085657 0.006760 16 H -0.005888 -0.054863 0.350570 -0.036348 0.000288 -0.000051 17 H -0.044765 0.356199 -0.061243 -0.006742 0.001139 -0.000014 18 H 0.353440 -0.056403 -0.005352 0.000137 0.000005 0.000000 19 C -0.027948 0.006669 -0.000221 0.000001 -0.000000 0.000000 20 H -0.004586 0.000064 0.000001 0.000000 -0.000000 0.000000 21 H -0.001036 -0.000158 0.000005 -0.000000 0.000000 -0.000000 22 H -0.000970 -0.000161 0.000005 -0.000000 0.000000 -0.000000 23 H 0.004085 0.000173 -0.000010 -0.000000 0.000000 0.000000 24 H -0.011997 0.004964 0.000331 -0.000026 -0.000000 0.000000 25 H 0.002972 0.000945 -0.000060 -0.000002 -0.000000 0.000000 26 H -0.000067 0.000020 0.000001 -0.000000 -0.000000 0.000000 27 H 0.000010 -0.000015 -0.000000 0.000000 0.000000 -0.000000 28 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 29 H -0.000001 -0.000000 0.000000 0.000000 0.000000 -0.000000 30 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 32 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C -0.000000 -0.000000 0.000000 0.000000 0.000001 0.000000 3 C -0.000000 -0.000000 0.000000 0.000000 0.000039 0.000003 4 C -0.000000 0.000000 -0.000000 -0.000001 -0.000226 -0.000091 5 C -0.000000 -0.000000 0.000008 0.000006 0.002885 0.006524 6 C 0.000000 0.000000 -0.000020 0.000272 -0.008111 -0.039630 7 C -0.000001 -0.000001 0.000961 -0.005888 -0.044765 0.353440 8 C -0.000326 -0.000340 0.000869 -0.054863 0.356199 -0.056403 9 C 0.004113 0.004141 -0.102414 0.350570 -0.061243 -0.005352 10 C -0.021730 -0.021771 0.592349 -0.036348 -0.006742 0.000137 11 C 0.350358 0.350459 -0.085657 0.000288 0.001139 0.000005 12 H -0.021833 -0.021816 0.006760 -0.000051 -0.000014 0.000000 13 H 0.550484 -0.028079 0.001436 0.000676 -0.000032 -0.000001 14 H -0.028079 0.550231 0.001435 0.000670 -0.000032 -0.000001 15 O 0.001436 0.001435 8.031820 0.003172 0.019864 0.000002 16 H 0.000676 0.000670 0.003172 0.609286 0.005985 0.005346 17 H -0.000032 -0.000032 0.019864 0.005985 0.562004 0.004771 18 H -0.000001 -0.000001 0.000002 0.005346 0.004771 0.617423 19 C 0.000000 0.000000 -0.000000 -0.000010 0.000054 -0.014010 20 H 0.000000 0.000000 -0.000000 0.000001 0.000003 0.007994 21 H -0.000000 -0.000000 -0.000000 0.000000 -0.000003 0.000129 22 H -0.000000 0.000000 -0.000000 0.000000 0.000002 0.000255 23 H 0.000000 -0.000000 -0.000000 0.000000 -0.000028 -0.000161 24 H 0.000000 0.000000 -0.000049 0.000003 0.004591 -0.000053 25 H 0.000000 -0.000000 -0.000000 0.000001 0.000456 -0.000037 26 H 0.000000 0.000000 -0.000000 -0.000000 -0.000004 -0.000007 27 H -0.000000 -0.000000 0.000000 0.000000 0.000034 -0.000000 28 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 29 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 30 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 31 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 33 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 34 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 -0.000000 0.000000 -0.000055 -0.000001 2 C 0.000004 -0.000000 0.000006 -0.000001 0.001122 0.000156 3 C 0.000016 0.000001 -0.000120 0.000005 0.001519 -0.002411 4 C -0.002779 -0.000013 0.001474 -0.000109 -0.040706 -0.037704 5 C -0.076379 0.004670 0.000184 -0.002852 0.360057 0.359670 6 C 0.360961 -0.030744 -0.033577 -0.027972 -0.034132 -0.024432 7 C -0.027948 -0.004586 -0.001036 -0.000970 0.004085 -0.011997 8 C 0.006669 0.000064 -0.000158 -0.000161 0.000173 0.004964 9 C -0.000221 0.000001 0.000005 0.000005 -0.000010 0.000331 10 C 0.000001 0.000000 -0.000000 -0.000000 -0.000000 -0.000026 11 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 12 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 13 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 14 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 15 O -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000049 16 H -0.000010 0.000001 0.000000 0.000000 0.000000 0.000003 17 H 0.000054 0.000003 -0.000003 0.000002 -0.000028 0.004591 18 H -0.014010 0.007994 0.000129 0.000255 -0.000161 -0.000053 19 C 5.183372 0.365467 0.363266 0.360132 -0.006130 0.005238 20 H 0.365467 0.552337 -0.027059 -0.026771 0.000091 -0.000174 21 H 0.363266 -0.027059 0.567728 -0.035478 -0.000358 0.000023 22 H 0.360132 -0.026771 -0.035478 0.566337 0.004545 -0.000018 23 H -0.006130 0.000091 -0.000358 0.004545 0.597910 -0.035296 24 H 0.005238 -0.000174 0.000023 -0.000018 -0.035296 0.576045 25 H -0.000116 -0.000002 -0.000031 0.000017 0.006050 -0.005359 26 H 0.001978 -0.000123 0.003089 0.000045 -0.004786 0.005448 27 H -0.000001 0.000000 0.000000 0.000001 -0.000130 0.004229 28 C -0.000007 0.000000 -0.000012 -0.000000 0.000225 0.000001 29 H -0.000008 0.000000 0.000100 0.000000 0.000000 0.000003 30 H 0.000000 0.000000 -0.000000 0.000000 0.000005 0.000000 31 H 0.000000 -0.000000 0.000000 0.000000 -0.000049 0.000000 32 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000003 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000007 -0.000000 34 H -0.000000 0.000000 0.000000 -0.000000 0.000002 0.000000 25 26 27 28 29 30 1 C -0.000186 0.000047 -0.017224 -0.088819 0.005235 -0.002213 2 C -0.000058 -0.006183 -0.031791 0.379393 -0.024051 -0.032297 3 C -0.029976 -0.036312 0.350708 -0.048569 -0.006667 0.000346 4 C 0.367028 0.363966 -0.063734 -0.021121 0.002408 0.000290 5 C -0.044950 -0.038890 -0.002086 0.000357 -0.000133 -0.000024 6 C -0.002523 -0.002546 -0.000002 -0.000005 -0.000004 0.000001 7 C 0.002972 -0.000067 0.000010 0.000000 -0.000001 0.000000 8 C 0.000945 0.000020 -0.000015 -0.000000 -0.000000 0.000000 9 C -0.000060 0.000001 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000002 -0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 12 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 13 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 15 O -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000001 -0.000000 0.000000 -0.000000 -0.000000 0.000000 17 H 0.000456 -0.000004 0.000034 0.000000 -0.000000 -0.000000 18 H -0.000037 -0.000007 -0.000000 -0.000000 0.000000 0.000000 19 C -0.000116 0.001978 -0.000001 -0.000007 -0.000008 0.000000 20 H -0.000002 -0.000123 0.000000 0.000000 0.000000 0.000000 21 H -0.000031 0.003089 0.000000 -0.000012 0.000100 -0.000000 22 H 0.000017 0.000045 0.000001 -0.000000 0.000000 0.000000 23 H 0.006050 -0.004786 -0.000130 0.000225 0.000000 0.000005 24 H -0.005359 0.005448 0.004229 0.000001 0.000003 0.000000 25 H 0.588756 -0.035229 -0.002289 0.000450 -0.000165 0.000045 26 H -0.035229 0.593456 0.005282 0.002693 0.007957 -0.000200 27 H -0.002289 0.005282 0.622281 0.007803 -0.000040 -0.000172 28 C 0.000450 0.002693 0.007803 5.189019 0.359587 0.364865 29 H -0.000165 0.007957 -0.000040 0.359587 0.561976 -0.028272 30 H 0.000045 -0.000200 -0.000172 0.364865 -0.028272 0.576451 31 H -0.000023 -0.000195 -0.000184 0.363834 -0.028450 -0.037210 32 H -0.000010 0.000014 0.008807 0.005182 -0.000185 -0.000042 33 H -0.000004 0.000000 0.000256 -0.001104 -0.000051 -0.000875 34 H 0.000019 -0.000000 0.000286 -0.000828 -0.000034 0.004766 31 32 33 34 1 C -0.001964 0.363892 0.363100 0.362839 2 C -0.031527 -0.028900 -0.032604 -0.032355 3 C -0.000444 -0.004961 -0.001425 -0.001435 4 C 0.000688 0.000002 -0.000121 -0.000218 5 C 0.000048 -0.000004 0.000016 -0.000004 6 C -0.000002 0.000000 -0.000000 0.000000 7 C 0.000000 0.000000 0.000000 -0.000000 8 C 0.000000 -0.000000 -0.000000 -0.000000 9 C 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 0.000000 0.000000 11 C -0.000000 0.000000 -0.000000 -0.000000 12 H 0.000000 -0.000000 0.000000 -0.000000 13 H -0.000000 -0.000000 -0.000000 0.000000 14 H 0.000000 -0.000000 0.000000 -0.000000 15 O -0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 -0.000000 -0.000000 17 H -0.000000 0.000000 -0.000000 0.000000 18 H -0.000000 0.000000 -0.000000 0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000000 -0.000000 0.000000 21 H 0.000000 -0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 -0.000000 23 H -0.000049 -0.000001 -0.000007 0.000002 24 H 0.000000 0.000003 -0.000000 0.000000 25 H -0.000023 -0.000010 -0.000004 0.000019 26 H -0.000195 0.000014 0.000000 -0.000000 27 H -0.000184 0.008807 0.000256 0.000286 28 C 0.363834 0.005182 -0.001104 -0.000828 29 H -0.028450 -0.000185 -0.000051 -0.000034 30 H -0.037210 -0.000042 -0.000875 0.004766 31 H 0.579167 -0.000029 0.004771 -0.000876 32 H -0.000029 0.556658 -0.027369 -0.027384 33 H 0.004771 -0.027369 0.585041 -0.038847 34 H -0.000876 -0.027384 -0.038847 0.583562 Mulliken charges: 1 1 C -0.506551 2 C 0.189138 3 C -0.162592 4 C -0.305131 5 C -0.336392 6 C 0.177650 7 C -0.183372 8 C -0.074670 9 C -0.209747 10 C 0.431852 11 C -0.537312 12 H 0.175167 13 H 0.164934 14 H 0.165104 15 O -0.470536 16 H 0.120886 17 H 0.163171 18 H 0.119715 19 C -0.519548 20 H 0.158844 21 H 0.161829 22 H 0.162988 23 H 0.146065 24 H 0.156817 25 H 0.154280 26 H 0.140547 27 H 0.117974 28 C -0.512946 29 H 0.150794 30 H 0.154536 31 H 0.152444 32 H 0.154329 33 H 0.149224 34 H 0.150509 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052490 2 C 0.189138 3 C -0.044619 4 C -0.010303 5 C -0.033510 6 C 0.177650 7 C -0.063657 8 C 0.088502 9 C -0.088861 10 C 0.431852 11 C -0.032106 15 O -0.470536 19 C -0.035887 28 C -0.055172 APT charges: 1 1 C 0.066036 2 C 0.124443 3 C -0.062001 4 C 0.133498 5 C 0.021582 6 C 0.314793 7 C -0.311134 8 C 0.344522 9 C -0.587876 10 C 1.082594 11 C -0.120745 12 H -0.003218 13 H -0.000226 14 H 0.000291 15 O -0.710203 16 H 0.010632 17 H 0.047658 18 H -0.013208 19 C 0.003539 20 H -0.014104 21 H -0.023305 22 H -0.032844 23 H -0.033199 24 H -0.019338 25 H -0.049465 26 H -0.028953 27 H -0.017901 28 C 0.051242 29 H -0.011426 30 H -0.032189 31 H -0.029970 32 H -0.012399 33 H -0.044486 34 H -0.042639 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.033488 2 C 0.124443 3 C -0.079902 4 C 0.055081 5 C -0.030956 6 C 0.314793 7 C -0.324342 8 C 0.392180 9 C -0.577244 10 C 1.082594 11 C -0.123899 15 O -0.710203 19 C -0.066714 28 C -0.022343 Electronic spatial extent (au): = 5584.5568 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2999 Y= 3.0930 Z= 0.6226 Tot= 3.4123 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.4717 YY= -88.8964 ZZ= -87.7764 XY= -6.8227 XZ= -3.4640 YZ= -0.5655 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9098 YY= -4.5149 ZZ= -3.3949 XY= -6.8227 XZ= -3.4640 YZ= -0.5655 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.5064 YYY= 16.6124 ZZZ= -0.8813 XYY= 16.5068 XXY= 14.2700 XXZ= 14.8083 XZZ= -3.2520 YZZ= -3.0043 YYZ= 2.3775 XYZ= 3.8129 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5496.1216 YYYY= -1386.8777 ZZZZ= -214.7226 XXXY= -28.6217 XXXZ= -38.3355 YYYX= -25.9123 YYYZ= 0.6686 ZZZX= -0.3449 ZZZY= 0.3171 XXYY= -1269.6923 XXZZ= -1025.8325 YYZZ= -268.4939 XXYZ= -17.2838 YYXZ= -18.0598 ZZXY= 15.4150 N-N= 8.114767869585D+02 E-N=-2.973173703672D+03 KE= 5.768928301527D+02 Exact polarizability: 246.145 22.875 148.581 -11.419 5.304 89.472 Approx polarizability: 326.821 43.218 216.133 -20.699 9.147 134.358 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 --- -3.0079 0.0001 0.0003 0.0005 2.2190 2.7420 Low frequencies --- 17.9693 27.3561 42.4164 Diagonal vibrational polarizability: 36.0859619 12.6731685 78.9638685 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 -- 17.9446 27.3542 42.4156 Red. masses -- 3.1783 3.6177 3.6099 Frc consts -- 0.0006 0.0016 0.0038 IR Inten -- 0.1855 0.2271 4.3831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 -0.03 0.19 0.15 -0.06 -0.01 0.00 -0.09 2 6 -0.06 -0.03 0.02 0.09 0.06 0.01 0.01 -0.01 -0.03 3 6 -0.06 0.01 -0.11 0.09 -0.01 -0.09 0.02 0.03 -0.06 4 6 -0.07 -0.01 -0.09 0.00 -0.10 -0.06 0.03 0.03 -0.02 5 6 -0.00 0.08 -0.09 -0.02 -0.09 -0.04 -0.01 0.02 0.01 6 6 -0.00 0.07 -0.06 0.01 -0.08 -0.02 -0.02 0.01 0.02 7 6 0.01 0.04 -0.02 0.01 -0.05 -0.00 -0.01 0.00 0.03 8 6 0.03 0.03 -0.02 -0.03 -0.03 0.00 0.00 -0.01 0.07 9 6 0.04 -0.01 0.03 -0.03 0.02 0.02 -0.02 0.00 -0.02 10 6 0.08 -0.02 0.04 -0.09 0.05 0.02 0.00 -0.01 0.03 11 6 0.09 -0.07 0.11 -0.09 0.11 0.05 -0.07 0.04 -0.26 12 1 0.12 -0.08 0.10 -0.14 0.13 0.05 -0.04 0.02 -0.16 13 1 0.13 -0.10 0.12 -0.06 0.11 0.05 -0.29 0.23 -0.36 14 1 0.04 -0.08 0.15 -0.07 0.14 0.06 0.06 -0.08 -0.51 15 8 0.09 -0.00 -0.01 -0.15 0.02 0.00 0.07 -0.06 0.28 16 1 0.04 -0.03 0.07 0.01 0.04 0.03 -0.06 0.03 -0.16 17 1 0.04 0.05 -0.05 -0.07 -0.05 -0.01 0.04 -0.03 0.19 18 1 -0.00 0.03 0.00 0.03 -0.04 0.01 -0.02 0.01 0.00 19 6 -0.01 0.07 -0.05 0.03 -0.09 -0.03 -0.03 0.02 -0.01 20 1 -0.01 0.05 -0.01 0.06 -0.08 -0.00 -0.03 0.02 -0.02 21 1 0.01 0.06 -0.08 0.05 -0.11 -0.05 -0.02 0.04 -0.02 22 1 -0.05 0.09 -0.06 0.02 -0.09 -0.03 -0.05 0.01 -0.02 23 1 0.04 0.11 -0.03 -0.03 -0.10 -0.06 -0.04 0.02 -0.02 24 1 0.01 0.12 -0.16 -0.03 -0.09 -0.03 -0.02 0.01 0.03 25 1 -0.11 -0.05 -0.15 0.02 -0.18 -0.09 0.06 0.03 0.01 26 1 -0.09 -0.05 -0.00 -0.06 -0.09 -0.01 0.05 0.03 -0.04 27 1 -0.04 0.07 -0.26 0.17 0.00 -0.21 0.00 0.07 -0.12 28 6 -0.09 -0.12 0.24 -0.01 0.04 0.18 0.03 -0.07 0.07 29 1 -0.10 -0.14 0.26 -0.08 -0.01 0.22 0.05 -0.08 0.11 30 1 -0.20 -0.23 0.27 -0.06 -0.01 0.20 -0.01 -0.15 0.07 31 1 0.01 -0.07 0.36 0.04 0.15 0.28 0.07 -0.05 0.12 32 1 -0.03 0.06 -0.18 0.27 0.15 -0.18 -0.02 0.05 -0.16 33 1 0.05 0.06 0.08 0.24 0.26 0.03 0.02 0.04 -0.06 34 1 -0.15 -0.11 -0.01 0.16 0.10 -0.05 -0.04 -0.07 -0.11 4 5 6 A A A Frequencies -- 49.0594 84.4019 96.4550 Red. masses -- 3.1113 3.1460 2.6325 Frc consts -- 0.0044 0.0132 0.0144 IR Inten -- 0.5550 0.0449 0.0538 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.03 0.02 -0.03 0.12 0.04 -0.06 0.17 2 6 0.08 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.02 3 6 0.09 0.12 -0.04 -0.00 -0.00 -0.05 0.01 -0.01 -0.11 4 6 0.16 0.18 -0.04 -0.01 -0.00 -0.09 -0.01 -0.01 -0.14 5 6 -0.02 0.03 -0.00 -0.03 0.00 -0.07 0.01 0.07 -0.11 6 6 -0.05 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.00 7 6 -0.04 -0.03 0.00 0.03 -0.02 0.18 0.00 -0.02 -0.01 8 6 -0.04 -0.03 -0.01 0.03 -0.02 0.18 0.01 -0.02 -0.07 9 6 -0.04 -0.02 0.01 0.04 -0.03 0.20 0.02 -0.02 -0.02 10 6 -0.06 -0.01 -0.01 0.01 0.00 -0.00 -0.01 -0.01 0.02 11 6 -0.04 -0.01 0.06 -0.02 0.00 -0.13 -0.01 0.05 0.01 12 1 -0.06 -0.00 0.03 -0.06 0.05 -0.37 -0.01 0.03 0.18 13 1 0.01 -0.06 0.08 -0.09 -0.20 -0.08 -0.04 0.23 -0.05 14 1 -0.06 0.03 0.12 0.06 0.16 -0.04 0.00 -0.07 -0.12 15 8 -0.08 -0.01 -0.07 0.00 0.03 -0.10 -0.03 -0.04 0.07 16 1 -0.03 -0.03 0.03 0.05 -0.06 0.29 0.04 -0.01 0.01 17 1 -0.05 -0.02 -0.03 0.01 0.01 0.08 0.01 -0.01 -0.11 18 1 -0.06 -0.03 0.00 0.06 -0.03 0.25 -0.00 -0.05 0.07 19 6 -0.09 0.02 -0.00 -0.01 0.02 -0.13 -0.01 0.01 0.19 20 1 -0.12 0.00 -0.03 0.05 -0.00 0.02 -0.03 -0.04 0.25 21 1 -0.11 0.06 0.02 0.15 0.04 -0.33 -0.05 -0.08 0.24 22 1 -0.07 0.02 0.00 -0.24 0.02 -0.23 0.04 0.13 0.26 23 1 -0.13 0.01 -0.13 -0.05 0.01 -0.09 0.02 0.15 -0.06 24 1 -0.03 -0.05 0.13 -0.05 0.01 -0.06 0.02 0.11 -0.18 25 1 0.26 0.27 0.12 -0.01 -0.00 -0.08 -0.03 -0.04 -0.18 26 1 0.24 0.24 -0.22 -0.02 0.00 -0.09 -0.02 -0.04 -0.08 27 1 0.02 0.17 -0.06 0.01 -0.02 -0.03 0.03 -0.03 -0.09 28 6 0.17 -0.12 0.06 -0.03 0.04 -0.03 -0.03 0.05 -0.06 29 1 0.25 -0.05 0.02 -0.04 0.08 -0.15 -0.05 0.12 -0.27 30 1 0.06 -0.18 0.11 -0.09 0.10 0.04 -0.16 0.15 0.08 31 1 0.27 -0.21 0.12 0.03 -0.04 -0.01 0.08 -0.10 -0.01 32 1 -0.09 -0.01 -0.01 0.04 -0.06 0.13 0.07 -0.09 0.17 33 1 0.04 -0.15 0.06 0.07 -0.09 0.14 0.14 -0.15 0.22 34 1 -0.11 -0.16 0.05 -0.03 0.01 0.18 -0.06 0.01 0.28 7 8 9 A A A Frequencies -- 107.3762 111.6511 149.9298 Red. masses -- 3.1244 1.1725 1.0627 Frc consts -- 0.0212 0.0086 0.0141 IR Inten -- 1.4345 0.1451 0.0775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.05 -0.01 0.01 -0.01 0.00 -0.02 0.04 2 6 -0.03 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 3 6 -0.03 0.00 0.05 -0.00 0.00 0.02 0.00 0.01 -0.01 4 6 -0.02 0.01 0.05 -0.00 0.00 0.02 0.00 0.01 -0.03 5 6 0.13 0.11 0.00 0.01 0.01 0.01 -0.01 0.00 -0.03 6 6 0.03 0.03 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.01 7 6 0.05 -0.09 -0.02 0.01 -0.01 0.02 -0.00 0.00 -0.00 8 6 0.12 -0.13 -0.02 0.02 -0.02 0.02 -0.01 0.01 -0.01 9 6 0.12 -0.10 -0.00 0.02 -0.02 0.04 -0.00 0.00 0.02 10 6 -0.01 -0.03 0.00 0.00 -0.01 0.01 -0.00 0.00 0.01 11 6 -0.02 0.16 0.01 0.00 0.01 0.02 -0.00 -0.01 -0.01 12 1 -0.20 0.25 -0.17 0.11 -0.09 0.52 0.00 -0.01 -0.02 13 1 0.06 -0.02 0.07 -0.09 0.56 -0.17 -0.02 -0.01 -0.01 14 1 0.09 0.39 0.16 -0.04 -0.40 -0.39 0.00 -0.00 -0.01 15 8 -0.13 -0.11 0.01 -0.03 0.00 -0.07 0.00 0.00 0.00 16 1 0.17 -0.06 0.00 0.04 -0.02 0.07 0.00 -0.01 0.04 17 1 0.13 -0.11 -0.04 0.01 -0.01 -0.01 -0.02 0.01 -0.03 18 1 -0.01 -0.14 -0.01 0.01 -0.02 0.03 0.00 0.00 0.02 19 6 -0.10 0.09 -0.02 -0.01 0.01 -0.03 0.00 -0.01 0.02 20 1 -0.16 0.01 0.01 -0.01 0.00 -0.00 0.01 -0.01 0.02 21 1 -0.07 0.17 -0.06 0.02 0.03 -0.08 -0.00 -0.02 0.03 22 1 -0.17 0.14 -0.04 -0.07 0.01 -0.06 0.02 0.01 0.03 23 1 0.21 0.19 0.13 0.02 0.01 0.02 -0.02 0.00 -0.03 24 1 0.21 0.14 -0.14 0.02 0.01 -0.00 -0.01 -0.00 -0.02 25 1 -0.10 -0.00 -0.05 -0.01 0.01 0.01 0.00 0.02 -0.02 26 1 -0.04 -0.04 0.15 -0.00 0.00 0.02 0.00 0.02 -0.04 27 1 -0.04 0.01 0.05 -0.01 0.00 0.02 0.01 0.01 -0.01 28 6 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 29 1 -0.01 -0.05 0.11 0.00 -0.01 0.04 -0.02 -0.20 0.46 30 1 0.08 -0.04 -0.07 0.03 -0.01 -0.02 0.41 -0.13 -0.35 31 1 -0.09 0.07 -0.04 -0.02 0.02 -0.01 -0.35 0.36 -0.19 32 1 -0.06 0.02 -0.04 -0.01 0.01 -0.01 0.01 0.06 -0.14 33 1 -0.09 0.04 -0.08 -0.02 0.01 -0.02 0.16 -0.00 0.18 34 1 -0.00 -0.00 -0.09 0.00 -0.00 -0.03 -0.17 -0.12 0.10 10 11 12 A A A Frequencies -- 161.7608 180.8336 202.1959 Red. masses -- 1.6345 1.4173 1.1925 Frc consts -- 0.0252 0.0273 0.0287 IR Inten -- 0.1326 0.7117 0.3398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.03 -0.05 0.02 -0.02 0.04 -0.01 0.01 2 6 -0.02 0.02 0.01 -0.02 0.02 0.03 0.01 -0.03 0.03 3 6 -0.02 0.02 0.03 -0.02 0.03 0.04 0.01 -0.02 -0.02 4 6 -0.00 0.04 -0.01 0.00 0.06 -0.01 0.01 -0.01 -0.05 5 6 -0.01 -0.03 -0.03 -0.01 -0.02 -0.04 0.01 0.03 -0.03 6 6 0.00 -0.01 -0.06 0.01 -0.02 -0.03 -0.01 0.01 -0.00 7 6 0.00 0.00 -0.06 0.00 -0.01 -0.03 -0.00 -0.00 0.02 8 6 0.00 -0.00 -0.04 -0.02 0.01 -0.08 -0.01 0.00 0.02 9 6 0.05 -0.04 0.16 0.02 -0.02 0.04 -0.02 0.02 -0.01 10 6 0.02 -0.01 0.05 0.01 -0.01 0.02 -0.01 0.01 -0.00 11 6 -0.01 0.02 -0.05 -0.00 0.00 -0.02 -0.01 -0.02 0.00 12 1 -0.03 0.03 -0.10 -0.01 0.01 -0.04 0.02 -0.03 0.01 13 1 -0.08 0.01 -0.06 -0.03 -0.01 -0.02 -0.01 -0.02 0.01 14 1 0.07 0.04 -0.09 0.02 0.02 -0.02 -0.03 -0.03 0.01 15 8 -0.00 -0.00 -0.02 0.00 -0.01 0.02 0.01 0.02 0.00 16 1 0.09 -0.07 0.32 0.04 -0.04 0.15 -0.03 0.03 -0.04 17 1 -0.04 0.03 -0.20 -0.05 0.03 -0.20 -0.01 -0.01 0.05 18 1 0.01 -0.00 -0.03 0.03 -0.02 0.05 -0.00 -0.00 0.02 19 6 0.04 -0.04 0.03 0.06 -0.06 0.05 -0.04 0.03 0.00 20 1 -0.06 0.06 -0.35 0.21 -0.14 0.50 -0.09 0.02 -0.07 21 1 -0.27 -0.02 0.42 0.34 -0.22 -0.30 -0.09 0.07 0.07 22 1 0.49 -0.17 0.17 -0.33 0.17 -0.03 0.02 0.01 0.02 23 1 -0.02 -0.07 -0.06 -0.03 -0.04 -0.07 0.00 0.05 -0.02 24 1 -0.02 -0.05 0.02 -0.01 -0.05 0.00 0.01 0.04 -0.06 25 1 0.00 0.08 0.02 0.00 0.12 0.03 -0.00 -0.01 -0.06 26 1 0.01 0.06 -0.06 0.01 0.09 -0.07 0.01 -0.02 -0.03 27 1 -0.03 0.02 0.03 -0.03 0.03 0.06 0.02 -0.03 -0.01 28 6 -0.01 0.00 0.02 0.00 0.00 0.03 0.01 -0.02 0.02 29 1 -0.00 0.02 -0.00 0.02 -0.00 0.06 -0.01 -0.10 0.18 30 1 -0.04 0.00 0.04 0.02 -0.02 0.00 0.14 -0.07 -0.09 31 1 0.02 -0.02 0.03 -0.01 0.01 0.02 -0.11 0.11 -0.03 32 1 -0.05 0.01 0.04 -0.08 -0.03 0.13 0.03 -0.23 0.46 33 1 -0.11 0.03 -0.09 -0.20 0.01 -0.16 -0.34 -0.06 -0.34 34 1 0.04 0.05 -0.07 0.11 0.09 -0.11 0.46 0.30 -0.13 13 14 15 A A A Frequencies -- 206.2762 264.2975 282.2049 Red. masses -- 2.7714 3.3071 2.9281 Frc consts -- 0.0695 0.1361 0.1374 IR Inten -- 0.7007 2.7163 0.5427 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 0.00 -0.06 0.02 -0.04 -0.05 -0.01 0.01 2 6 0.06 -0.04 -0.01 -0.01 0.02 0.05 0.03 0.05 0.00 3 6 0.05 -0.06 0.00 -0.01 0.00 0.10 0.03 0.05 -0.01 4 6 0.00 -0.10 0.06 -0.01 0.03 -0.03 -0.06 -0.03 0.01 5 6 0.07 0.05 0.07 0.15 0.03 -0.14 0.08 0.10 -0.02 6 6 -0.02 0.02 0.00 0.05 -0.08 -0.10 0.04 0.07 -0.01 7 6 -0.05 0.03 -0.13 0.09 -0.15 0.02 0.02 0.08 0.02 8 6 -0.08 0.05 -0.13 -0.02 -0.08 0.06 -0.03 0.06 0.03 9 6 -0.02 0.02 0.15 -0.06 0.09 -0.01 -0.05 -0.03 -0.00 10 6 -0.01 0.02 0.07 -0.06 0.09 0.02 -0.08 -0.06 0.00 11 6 -0.04 -0.05 -0.04 -0.06 -0.12 -0.00 -0.10 -0.13 -0.00 12 1 0.02 -0.06 -0.12 0.13 -0.18 -0.04 -0.01 -0.16 -0.03 13 1 -0.15 -0.10 -0.04 -0.13 -0.19 0.01 -0.14 -0.17 0.00 14 1 -0.01 -0.05 -0.07 -0.17 -0.20 0.01 -0.15 -0.17 0.00 15 8 0.02 0.06 0.01 0.04 0.15 0.02 -0.13 -0.09 0.01 16 1 0.04 -0.03 0.37 -0.01 0.16 -0.09 -0.09 -0.06 -0.00 17 1 -0.15 0.08 -0.33 -0.10 -0.16 0.13 0.01 0.09 0.02 18 1 -0.05 0.05 -0.17 0.13 -0.14 0.10 0.06 0.10 0.03 19 6 -0.12 0.07 -0.02 -0.06 -0.05 0.04 0.20 0.01 -0.04 20 1 -0.15 -0.01 0.11 -0.15 -0.14 0.06 0.31 0.15 -0.10 21 1 -0.02 0.13 -0.14 -0.12 -0.04 0.12 0.18 -0.09 -0.02 22 1 -0.30 0.15 -0.06 -0.01 0.08 0.11 0.28 -0.10 -0.05 23 1 0.13 0.11 0.17 0.23 0.12 -0.01 0.17 0.19 0.13 24 1 0.12 0.08 -0.05 0.26 0.03 -0.25 0.15 0.15 -0.18 25 1 -0.04 -0.20 -0.04 -0.12 0.08 -0.11 -0.15 -0.18 -0.16 26 1 -0.04 -0.16 0.20 -0.05 0.03 0.02 -0.17 -0.09 0.22 27 1 0.07 -0.06 -0.01 -0.01 -0.01 0.13 0.07 0.05 -0.05 28 6 0.06 -0.03 -0.03 0.02 0.02 0.00 0.10 -0.00 -0.00 29 1 0.06 -0.01 -0.08 0.03 0.06 -0.07 0.14 0.02 0.01 30 1 0.03 -0.01 0.00 -0.03 0.05 0.05 0.10 -0.04 -0.02 31 1 0.08 -0.07 -0.02 0.06 -0.06 0.01 0.10 -0.03 -0.01 32 1 0.12 -0.03 -0.06 -0.10 0.13 -0.19 -0.12 0.01 0.09 33 1 0.15 -0.01 0.06 0.01 0.08 0.04 -0.07 -0.09 -0.04 34 1 0.03 -0.05 0.04 -0.15 -0.14 -0.07 -0.04 -0.01 0.00 16 17 18 A A A Frequencies -- 301.3962 332.1587 337.1587 Red. masses -- 2.7500 2.3605 2.8220 Frc consts -- 0.1472 0.1534 0.1890 IR Inten -- 0.5834 0.6640 2.0612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 0.02 -0.04 -0.01 0.00 0.10 0.06 -0.04 2 6 0.06 0.10 0.01 0.00 0.02 -0.01 -0.00 -0.07 0.13 3 6 0.05 0.09 -0.02 0.01 0.02 -0.02 -0.02 -0.09 0.17 4 6 -0.16 -0.11 0.01 0.01 -0.00 0.00 -0.07 -0.00 -0.07 5 6 -0.08 -0.05 -0.02 0.01 -0.00 0.01 -0.07 0.01 -0.13 6 6 -0.05 -0.04 -0.02 0.03 -0.04 0.10 -0.03 0.05 -0.03 7 6 -0.04 -0.02 0.00 0.05 -0.07 0.20 -0.01 0.06 0.10 8 6 0.01 -0.03 0.02 -0.04 0.02 -0.20 -0.03 0.08 -0.01 9 6 0.02 0.00 -0.00 -0.01 0.02 -0.06 -0.02 -0.01 -0.03 10 6 0.05 0.02 -0.01 -0.01 0.02 -0.05 0.01 -0.04 -0.03 11 6 0.06 0.09 0.00 0.00 0.00 0.01 0.02 0.03 0.01 12 1 -0.02 0.12 0.03 0.02 -0.01 0.05 -0.05 0.05 0.05 13 1 0.11 0.13 -0.00 0.06 0.00 0.02 0.08 0.07 0.01 14 1 0.11 0.12 0.00 -0.05 -0.01 0.04 0.04 0.06 0.02 15 8 0.07 0.03 -0.02 0.03 0.00 0.07 -0.01 -0.06 0.01 16 1 0.02 0.02 -0.04 0.08 -0.05 0.27 -0.06 -0.07 0.04 17 1 0.02 -0.03 0.05 -0.15 0.09 -0.57 -0.01 0.12 -0.10 18 1 -0.05 -0.03 0.01 0.11 -0.12 0.44 0.03 0.05 0.23 19 6 -0.06 -0.05 0.01 -0.01 -0.01 -0.07 -0.02 0.04 0.01 20 1 -0.08 -0.07 0.02 -0.06 0.05 -0.29 -0.04 0.04 -0.01 21 1 -0.08 -0.06 0.03 -0.04 0.18 -0.02 -0.06 0.04 0.05 22 1 -0.05 -0.02 0.03 0.02 -0.21 -0.13 0.02 0.06 0.03 23 1 -0.03 -0.04 0.04 0.00 0.02 0.01 -0.07 0.00 -0.13 24 1 -0.07 -0.02 -0.09 0.02 -0.00 0.01 -0.11 0.04 -0.12 25 1 -0.20 -0.35 -0.17 0.01 -0.02 -0.01 -0.13 0.11 -0.07 26 1 -0.35 -0.11 0.22 -0.00 -0.00 0.02 -0.08 0.04 -0.12 27 1 0.16 0.06 -0.08 0.01 0.03 -0.04 0.01 -0.16 0.27 28 6 0.19 0.01 0.01 -0.02 0.02 0.01 0.11 -0.07 -0.04 29 1 0.28 0.05 0.04 -0.04 0.01 0.02 0.22 0.04 -0.13 30 1 0.19 -0.07 -0.02 -0.02 0.02 0.01 0.12 -0.02 -0.02 31 1 0.20 -0.05 -0.01 -0.02 0.05 0.02 0.11 -0.27 -0.13 32 1 -0.25 0.05 0.14 -0.08 0.00 0.05 0.21 0.10 -0.30 33 1 -0.15 -0.17 -0.07 -0.05 -0.07 -0.02 0.13 0.35 0.08 34 1 -0.11 -0.03 0.00 -0.04 -0.01 0.01 0.10 -0.08 -0.12 19 20 21 A A A Frequencies -- 401.0070 408.4876 446.2217 Red. masses -- 2.4655 2.5568 2.6481 Frc consts -- 0.2336 0.2514 0.3107 IR Inten -- 0.8853 0.2870 3.7961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.12 -0.08 -0.04 -0.01 -0.01 0.00 0.00 -0.02 2 6 0.11 -0.05 0.10 0.03 0.01 0.04 -0.01 -0.10 0.22 3 6 0.11 -0.03 0.03 0.03 -0.02 0.00 0.01 0.03 -0.08 4 6 0.07 -0.04 -0.05 -0.03 -0.06 -0.03 -0.00 0.02 -0.04 5 6 0.03 -0.01 -0.04 -0.12 -0.10 0.00 -0.05 0.09 0.04 6 6 0.01 -0.01 -0.00 0.08 0.07 0.01 -0.07 0.02 0.10 7 6 -0.01 0.06 -0.00 0.08 0.01 -0.02 -0.08 -0.06 -0.03 8 6 -0.05 0.08 0.04 0.12 -0.03 -0.04 0.04 -0.12 -0.04 9 6 -0.05 -0.01 0.01 0.11 0.02 -0.02 0.05 -0.02 -0.01 10 6 0.02 -0.05 -0.01 -0.03 0.06 0.02 -0.01 0.04 0.03 11 6 0.02 0.03 0.00 -0.05 -0.11 -0.01 -0.02 -0.01 0.00 12 1 -0.08 0.07 0.03 0.19 -0.19 -0.09 0.03 -0.02 -0.03 13 1 0.06 0.07 -0.00 -0.17 -0.21 0.00 -0.06 -0.03 0.00 14 1 0.08 0.08 -0.00 -0.17 -0.21 -0.01 -0.03 -0.02 -0.01 15 8 0.00 -0.05 -0.02 -0.10 0.02 0.03 0.03 0.08 0.00 16 1 -0.12 -0.06 0.01 0.19 0.07 -0.02 0.14 0.06 -0.03 17 1 -0.02 0.09 0.05 0.11 -0.03 -0.05 0.05 -0.13 -0.01 18 1 0.04 0.10 -0.03 0.02 -0.03 -0.01 -0.20 -0.11 -0.10 19 6 -0.04 0.01 0.01 -0.02 0.14 0.03 0.07 -0.04 -0.03 20 1 -0.07 -0.03 0.01 -0.13 0.03 0.05 0.21 0.13 -0.09 21 1 -0.04 0.05 0.02 -0.02 0.25 0.04 0.11 -0.10 -0.08 22 1 -0.05 0.04 0.01 -0.07 0.23 0.04 0.08 -0.24 -0.10 23 1 0.01 0.03 -0.04 -0.18 -0.34 -0.20 -0.09 0.20 0.07 24 1 0.03 -0.00 -0.05 -0.35 -0.08 0.22 -0.02 0.11 -0.03 25 1 0.07 -0.06 -0.07 0.02 -0.06 0.02 0.02 -0.05 -0.05 26 1 0.01 -0.02 -0.03 -0.04 -0.01 -0.09 -0.01 -0.02 0.02 27 1 0.13 -0.04 0.03 0.07 -0.05 -0.00 0.02 0.11 -0.25 28 6 -0.07 0.14 0.05 0.02 0.04 0.01 0.00 0.02 -0.03 29 1 -0.30 0.04 -0.08 0.00 0.04 -0.01 0.00 0.09 -0.20 30 1 -0.03 0.40 0.13 0.03 0.08 0.02 0.16 0.29 -0.02 31 1 -0.12 0.25 0.05 0.01 0.03 0.00 -0.14 -0.15 -0.24 32 1 -0.31 0.09 -0.10 -0.11 0.05 -0.02 0.01 0.07 -0.15 33 1 -0.14 -0.16 -0.15 -0.06 -0.03 -0.04 -0.09 0.24 -0.02 34 1 -0.08 -0.37 -0.23 -0.04 -0.09 -0.06 0.11 -0.17 -0.19 22 23 24 A A A Frequencies -- 486.6324 511.1599 539.2248 Red. masses -- 2.6620 2.7445 3.3135 Frc consts -- 0.3714 0.4225 0.5676 IR Inten -- 3.9364 0.3328 30.2836 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.10 -0.05 -0.11 0.10 0.03 -0.00 -0.00 -0.00 2 6 0.09 0.02 -0.16 -0.04 0.11 -0.02 0.00 0.00 0.00 3 6 0.06 -0.04 0.17 -0.04 -0.16 0.02 0.00 -0.01 -0.00 4 6 -0.04 0.03 -0.02 0.07 -0.08 -0.14 -0.01 -0.02 0.00 5 6 -0.08 0.08 -0.03 0.02 0.02 -0.02 -0.02 -0.00 0.01 6 6 -0.10 0.06 0.02 0.04 -0.04 0.20 0.08 0.11 -0.03 7 6 -0.09 -0.02 0.02 -0.02 0.00 -0.07 0.07 -0.13 -0.04 8 6 0.05 -0.09 -0.03 -0.02 -0.01 -0.01 -0.11 -0.12 0.01 9 6 0.05 -0.02 -0.02 -0.01 -0.01 0.01 -0.14 -0.05 0.02 10 6 -0.01 0.04 0.01 0.01 -0.02 0.05 -0.06 -0.10 -0.02 11 6 -0.02 -0.00 0.00 -0.01 0.01 0.00 -0.10 0.05 0.04 12 1 0.03 -0.02 -0.01 -0.04 0.03 -0.04 -0.41 0.15 0.15 13 1 -0.05 -0.03 0.01 -0.07 0.01 -0.01 0.07 0.18 0.02 14 1 -0.04 -0.03 0.00 0.07 0.03 -0.04 0.04 0.18 0.04 15 8 0.02 0.06 0.01 0.01 0.01 -0.02 0.16 0.03 -0.03 16 1 0.13 0.04 -0.03 -0.03 0.01 -0.06 -0.15 -0.07 0.04 17 1 0.07 -0.07 -0.03 0.01 -0.03 0.09 -0.27 -0.21 0.00 18 1 -0.19 -0.10 0.04 -0.06 0.04 -0.23 0.02 -0.17 -0.01 19 6 0.05 -0.00 -0.01 0.01 0.00 -0.00 0.12 0.19 0.01 20 1 0.20 0.14 -0.02 0.00 0.06 -0.13 0.12 0.18 0.04 21 1 0.07 -0.14 -0.04 0.07 0.19 -0.07 0.11 0.15 0.02 22 1 0.10 -0.12 -0.04 -0.08 -0.20 -0.12 0.13 0.23 0.03 23 1 -0.09 0.16 -0.00 -0.04 0.17 -0.00 -0.05 -0.24 -0.14 24 1 -0.05 0.10 -0.10 -0.02 0.12 -0.13 -0.23 0.01 0.21 25 1 -0.07 0.04 -0.05 0.10 0.15 0.01 -0.02 -0.03 -0.01 26 1 -0.12 0.08 -0.01 0.27 -0.10 -0.32 -0.01 -0.03 0.03 27 1 0.03 -0.16 0.44 0.06 -0.30 0.19 0.02 -0.01 -0.01 28 6 -0.02 0.02 0.04 0.06 0.03 0.03 0.01 0.01 0.00 29 1 -0.19 -0.12 0.12 0.22 0.09 0.14 0.01 0.01 0.00 30 1 -0.16 -0.08 0.09 -0.00 -0.18 -0.02 0.01 0.01 0.00 31 1 0.10 0.26 0.26 0.13 -0.03 0.07 0.01 0.01 0.00 32 1 0.00 -0.09 0.01 -0.17 0.15 0.05 -0.01 0.00 0.00 33 1 0.12 -0.26 -0.05 -0.09 0.03 0.02 -0.00 -0.01 -0.01 34 1 -0.02 -0.07 0.03 -0.14 0.07 0.04 -0.00 -0.01 -0.00 25 26 27 A A A Frequencies -- 581.4930 605.6287 630.9093 Red. masses -- 2.5612 2.7609 3.8063 Frc consts -- 0.5103 0.5966 0.8927 IR Inten -- 1.2655 7.3231 10.2343 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.01 -0.04 0.03 0.01 -0.01 0.00 0.00 2 6 0.01 -0.03 -0.01 -0.01 0.02 0.02 0.00 0.01 0.00 3 6 0.01 0.10 0.04 -0.00 -0.10 -0.05 -0.00 -0.04 -0.01 4 6 -0.07 0.07 -0.01 0.08 -0.07 0.04 0.01 -0.02 0.00 5 6 -0.01 -0.02 -0.05 0.01 0.01 0.05 -0.02 0.05 0.03 6 6 0.08 -0.05 0.12 -0.10 0.07 -0.18 -0.03 0.06 -0.04 7 6 0.05 -0.02 -0.02 -0.04 0.01 0.12 -0.00 -0.15 -0.01 8 6 -0.03 0.03 -0.05 0.02 -0.00 -0.05 -0.12 -0.08 0.01 9 6 -0.04 0.03 -0.06 0.01 -0.01 -0.11 -0.11 0.14 0.04 10 6 0.06 -0.06 0.23 0.03 -0.04 0.19 0.09 0.08 0.02 11 6 0.02 -0.00 0.02 -0.03 -0.00 0.03 0.30 -0.00 -0.07 12 1 -0.07 0.06 -0.24 -0.09 0.04 -0.19 0.48 -0.05 -0.15 13 1 -0.42 -0.01 -0.05 -0.41 -0.02 -0.03 0.18 -0.06 -0.07 14 1 0.39 0.09 -0.23 0.27 0.06 -0.18 0.26 -0.05 -0.09 15 8 -0.03 -0.00 -0.08 0.01 0.04 -0.06 -0.17 -0.07 0.02 16 1 -0.11 0.05 -0.24 0.03 0.02 -0.17 -0.15 0.10 0.05 17 1 -0.03 -0.04 0.14 0.09 0.04 -0.05 -0.37 -0.23 0.02 18 1 0.09 -0.00 -0.01 -0.03 -0.05 0.33 -0.06 -0.20 0.04 19 6 0.00 -0.00 0.01 -0.01 0.01 -0.02 0.05 0.07 -0.01 20 1 -0.08 -0.03 -0.10 0.08 0.03 0.10 0.15 0.15 0.03 21 1 0.03 0.23 -0.03 -0.05 -0.26 0.04 0.05 -0.08 -0.01 22 1 -0.09 -0.11 -0.07 0.12 0.15 0.09 0.11 0.06 0.01 23 1 -0.04 -0.02 -0.08 0.08 -0.03 0.09 -0.03 -0.03 -0.03 24 1 -0.07 -0.01 -0.00 0.09 -0.03 0.02 -0.09 0.05 0.10 25 1 -0.14 -0.04 -0.13 0.15 0.03 0.18 0.02 0.00 0.02 26 1 -0.25 0.12 0.10 0.26 -0.13 -0.07 0.07 -0.06 0.00 27 1 -0.05 0.14 0.03 0.05 -0.12 -0.08 0.02 -0.07 0.02 28 6 -0.03 -0.03 -0.02 0.02 0.03 0.02 0.01 0.02 0.01 29 1 -0.10 -0.06 -0.04 0.09 0.07 0.03 0.03 0.02 0.02 30 1 -0.03 0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 31 1 -0.03 0.01 -0.00 0.02 -0.01 -0.01 0.02 0.01 0.01 32 1 0.10 -0.08 -0.03 -0.09 0.07 0.03 -0.03 0.02 0.00 33 1 0.06 -0.00 0.00 -0.05 -0.01 -0.01 -0.01 -0.01 -0.01 34 1 0.05 0.00 0.00 -0.05 -0.00 -0.00 -0.01 -0.02 -0.01 28 29 30 A A A Frequencies -- 764.2824 806.5624 839.2623 Red. masses -- 1.5447 2.3321 1.6602 Frc consts -- 0.5316 0.8939 0.6890 IR Inten -- 1.0599 0.4975 4.2125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.04 0.05 -0.09 -0.04 -0.01 0.01 0.03 2 6 0.01 -0.00 -0.00 -0.05 0.00 -0.01 0.02 -0.01 0.02 3 6 0.06 0.01 0.03 -0.11 -0.09 -0.03 0.04 0.05 -0.04 4 6 0.12 0.00 -0.04 -0.02 0.06 -0.01 -0.03 -0.01 -0.04 5 6 0.04 0.04 -0.00 -0.00 0.15 0.05 -0.07 0.04 0.08 6 6 -0.02 0.01 -0.01 0.03 0.01 -0.01 0.03 0.01 -0.03 7 6 -0.02 0.01 0.01 0.07 -0.02 -0.02 0.08 -0.03 0.01 8 6 0.00 0.00 0.00 0.02 0.03 0.01 0.03 0.01 0.06 9 6 0.01 -0.01 -0.01 0.01 0.04 -0.00 -0.02 0.08 -0.08 10 6 0.00 0.00 0.00 0.01 -0.02 -0.00 0.01 -0.02 0.00 11 6 0.00 0.00 0.00 -0.03 -0.01 0.01 -0.03 -0.01 0.02 12 1 0.01 -0.00 -0.01 -0.07 0.01 0.01 -0.10 0.02 -0.02 13 1 -0.01 -0.01 0.00 -0.04 0.01 0.00 -0.12 0.01 -0.00 14 1 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.09 0.02 -0.04 15 8 -0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.03 -0.01 16 1 0.01 -0.01 0.01 0.00 0.02 0.05 0.11 -0.05 0.47 17 1 0.02 0.01 -0.01 -0.05 0.00 -0.01 -0.10 0.01 -0.16 18 1 -0.03 0.01 0.00 0.11 0.01 -0.04 0.02 0.06 -0.37 19 6 -0.02 -0.02 -0.00 -0.05 -0.11 -0.01 -0.02 -0.05 -0.03 20 1 0.03 0.02 0.01 -0.04 -0.11 0.00 -0.04 -0.11 0.06 21 1 -0.01 -0.09 -0.01 -0.05 -0.17 -0.02 -0.07 -0.15 0.03 22 1 0.01 -0.02 0.00 -0.03 -0.12 -0.01 0.04 0.08 0.05 23 1 -0.21 -0.10 -0.34 -0.22 -0.09 -0.30 0.01 0.12 0.21 24 1 -0.08 -0.11 0.36 -0.21 0.03 0.46 -0.06 0.15 -0.10 25 1 -0.09 -0.30 -0.41 -0.22 0.07 -0.21 0.12 -0.07 0.08 26 1 -0.12 -0.15 0.43 0.07 -0.18 0.26 -0.03 0.06 -0.14 27 1 0.02 -0.05 0.21 -0.13 -0.07 -0.05 0.03 -0.18 0.43 28 6 -0.06 -0.08 -0.04 0.09 0.13 0.06 -0.02 -0.03 -0.03 29 1 -0.08 -0.10 -0.03 0.20 0.19 0.10 -0.07 -0.08 0.01 30 1 -0.09 -0.12 -0.04 0.09 0.07 0.04 -0.08 -0.08 -0.01 31 1 -0.04 -0.06 -0.01 0.10 0.08 0.05 0.03 0.03 0.05 32 1 -0.05 0.10 0.01 0.07 -0.11 -0.04 -0.02 0.06 -0.06 33 1 -0.07 0.13 0.04 0.05 -0.10 -0.04 -0.08 0.14 0.01 34 1 -0.03 0.07 0.01 0.05 -0.10 -0.04 0.06 -0.06 -0.07 31 32 33 A A A Frequencies -- 854.7685 874.9583 920.6227 Red. masses -- 1.5352 1.8580 1.6967 Frc consts -- 0.6609 0.8380 0.8473 IR Inten -- 0.7981 4.3868 12.8194 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.02 -0.07 0.01 -0.00 -0.00 0.01 2 6 -0.01 0.01 -0.02 -0.06 -0.01 0.02 -0.00 -0.00 0.00 3 6 -0.02 -0.03 0.05 -0.06 0.05 -0.12 0.00 0.00 -0.03 4 6 0.01 0.01 -0.00 0.00 0.03 -0.02 0.01 -0.01 0.04 5 6 0.05 -0.05 -0.05 0.07 -0.08 0.01 0.00 -0.01 -0.04 6 6 -0.01 -0.02 0.03 -0.01 -0.03 0.00 -0.02 0.01 0.02 7 6 -0.05 0.02 0.02 -0.05 0.03 0.02 -0.05 0.03 -0.15 8 6 0.01 -0.03 0.08 -0.02 -0.02 0.00 0.04 -0.03 0.11 9 6 -0.03 -0.03 -0.12 -0.01 -0.09 -0.02 -0.01 0.08 -0.06 10 6 -0.01 0.01 0.01 -0.03 0.02 0.01 0.02 -0.01 -0.01 11 6 0.03 0.00 0.02 0.05 0.01 -0.01 -0.03 -0.01 0.02 12 1 0.06 0.00 -0.08 0.13 -0.01 -0.04 -0.08 0.01 -0.01 13 1 -0.12 -0.01 -0.01 0.01 -0.02 -0.00 -0.09 0.01 0.00 14 1 0.12 0.00 -0.07 0.02 -0.02 -0.01 0.04 0.01 -0.02 15 8 -0.01 0.03 0.01 -0.01 0.05 0.01 0.01 -0.03 -0.01 16 1 0.15 -0.19 0.60 -0.02 -0.11 -0.00 0.11 0.03 0.29 17 1 0.01 0.07 -0.19 0.08 0.05 -0.02 -0.08 0.01 -0.19 18 1 -0.15 0.10 -0.38 -0.05 0.04 -0.01 0.12 -0.19 0.77 19 6 0.02 0.04 0.00 0.04 0.06 0.01 0.00 0.00 0.04 20 1 0.04 0.04 0.04 -0.00 0.03 0.00 0.01 0.09 -0.11 21 1 0.00 0.01 0.02 0.03 0.12 0.02 0.09 0.16 -0.06 22 1 0.04 0.07 0.02 0.01 0.09 0.01 -0.10 -0.20 -0.08 23 1 -0.02 -0.04 -0.12 0.08 -0.07 0.02 0.04 -0.05 -0.02 24 1 0.05 -0.10 0.04 0.17 -0.17 0.03 0.02 -0.03 -0.01 25 1 -0.10 0.07 -0.08 0.00 -0.13 -0.11 0.03 -0.03 0.04 26 1 -0.01 -0.01 0.05 -0.06 -0.00 0.09 0.03 -0.01 0.03 27 1 -0.02 0.17 -0.36 -0.18 -0.25 0.64 -0.02 -0.05 0.09 28 6 0.01 0.02 0.02 0.04 0.08 0.01 0.00 0.01 -0.00 29 1 0.04 0.05 -0.02 0.13 0.09 0.13 0.01 0.01 0.01 30 1 0.06 0.07 0.01 -0.05 -0.10 -0.00 -0.01 -0.02 -0.00 31 1 -0.03 -0.03 -0.04 0.13 0.09 0.11 0.01 0.01 0.01 32 1 0.02 -0.05 0.05 0.10 -0.06 -0.16 -0.00 0.01 -0.01 33 1 0.07 -0.11 -0.00 -0.08 0.18 0.00 -0.02 0.03 -0.00 34 1 -0.05 0.06 0.07 0.15 -0.15 -0.14 0.02 -0.02 -0.02 34 35 36 A A A Frequencies -- 928.7397 969.2135 974.0717 Red. masses -- 3.1035 1.7448 1.4158 Frc consts -- 1.5772 0.9657 0.7915 IR Inten -- 2.3970 91.5363 0.4545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 0.00 0.00 -0.12 0.01 -0.00 2 6 -0.04 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.07 -0.04 3 6 -0.03 0.02 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 4 6 0.04 0.01 -0.01 -0.01 -0.00 0.01 0.01 -0.01 -0.01 5 6 0.06 -0.12 -0.04 0.00 0.00 -0.01 -0.00 0.00 0.01 6 6 -0.09 -0.01 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.00 7 6 -0.07 -0.03 0.08 -0.00 -0.05 -0.00 0.00 -0.00 -0.01 8 6 0.04 -0.01 -0.06 -0.03 0.03 0.01 -0.00 0.00 0.00 9 6 0.06 0.27 0.07 -0.01 -0.03 -0.00 -0.00 -0.00 -0.00 10 6 0.09 -0.04 -0.03 0.14 0.05 -0.02 0.00 0.00 -0.00 11 6 -0.11 -0.04 0.01 -0.09 0.14 0.05 -0.00 0.00 0.00 12 1 -0.33 0.03 0.10 0.51 -0.07 -0.14 0.01 -0.00 -0.00 13 1 -0.02 0.05 0.00 -0.45 -0.24 0.12 -0.01 -0.01 0.00 14 1 -0.05 0.04 0.04 -0.47 -0.22 0.01 -0.01 -0.00 -0.00 15 8 0.02 -0.13 -0.03 0.04 -0.06 -0.02 0.00 0.00 -0.00 16 1 0.18 0.40 -0.02 -0.21 -0.19 0.01 -0.01 -0.01 -0.01 17 1 -0.06 -0.11 0.08 -0.08 -0.01 0.03 -0.01 0.00 -0.01 18 1 -0.31 -0.04 -0.34 -0.01 -0.04 -0.04 0.01 -0.01 0.03 19 6 0.01 0.08 0.00 -0.00 0.02 0.01 -0.00 -0.00 -0.00 20 1 0.14 0.20 0.05 0.05 0.08 0.00 -0.00 -0.01 0.00 21 1 0.01 -0.06 -0.00 0.01 -0.03 -0.02 -0.00 -0.01 0.00 22 1 0.07 0.04 0.02 0.02 -0.03 -0.01 0.00 0.01 0.00 23 1 0.03 0.00 -0.01 0.01 -0.02 -0.01 -0.00 0.01 0.01 24 1 0.22 -0.21 -0.07 -0.02 0.01 0.00 -0.01 0.01 -0.01 25 1 -0.02 -0.09 -0.13 -0.00 0.01 0.02 0.02 -0.02 -0.01 26 1 -0.06 0.00 0.10 0.01 0.00 -0.01 -0.00 -0.00 -0.01 27 1 -0.12 0.04 0.04 0.01 -0.01 0.01 -0.04 0.02 -0.02 28 6 0.02 0.04 0.02 -0.00 -0.00 -0.00 0.12 0.00 0.01 29 1 0.09 0.08 0.05 0.00 -0.00 0.00 -0.33 -0.23 -0.13 30 1 0.02 -0.01 -0.00 -0.00 -0.01 -0.00 0.06 0.34 0.20 31 1 0.03 0.00 0.01 -0.00 -0.00 -0.00 0.06 0.36 0.12 32 1 0.08 -0.09 -0.04 -0.01 0.01 0.00 0.30 -0.29 -0.11 33 1 0.01 0.03 0.02 -0.00 -0.00 -0.00 -0.01 0.32 0.19 34 1 0.02 0.02 -0.00 0.00 -0.01 -0.00 -0.02 0.37 0.13 37 38 39 A A A Frequencies -- 997.5357 1001.3530 1026.4473 Red. masses -- 1.7856 2.4064 1.6851 Frc consts -- 1.0468 1.4216 1.0461 IR Inten -- 0.3026 7.2865 1.0403 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 -0.01 0.02 0.02 -0.01 -0.05 -0.07 2 6 0.04 0.01 0.01 0.01 -0.02 0.01 -0.05 0.02 0.01 3 6 0.02 0.00 -0.04 0.01 0.01 -0.09 0.00 0.11 0.05 4 6 -0.14 0.02 -0.05 0.03 -0.05 0.22 0.07 -0.09 -0.04 5 6 0.16 -0.03 0.04 -0.04 0.06 -0.22 0.01 -0.02 -0.01 6 6 -0.01 0.05 0.02 0.01 0.03 0.01 0.01 0.05 0.02 7 6 -0.01 0.00 0.01 0.02 -0.01 0.04 0.04 -0.01 -0.02 8 6 0.00 0.01 -0.00 -0.01 0.02 -0.06 0.00 0.02 0.01 9 6 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.03 -0.00 10 6 -0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.02 -0.00 -0.00 11 6 0.00 -0.01 -0.00 0.00 -0.01 -0.02 0.01 -0.00 0.00 12 1 -0.04 0.00 0.01 -0.02 -0.00 0.03 -0.00 0.00 -0.01 13 1 0.03 0.02 -0.01 0.08 0.01 -0.01 0.00 0.01 -0.01 14 1 0.03 0.01 -0.00 -0.02 0.01 0.03 0.04 0.01 -0.01 15 8 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.02 0.01 16 1 0.02 0.01 -0.01 0.07 -0.07 0.29 -0.05 -0.04 -0.06 17 1 0.02 0.02 -0.00 0.10 -0.09 0.42 -0.02 0.03 -0.07 18 1 -0.03 0.01 -0.02 -0.06 0.06 -0.30 0.08 -0.00 0.02 19 6 -0.09 0.00 0.03 -0.03 -0.02 0.05 -0.10 0.00 0.00 20 1 0.23 0.31 0.01 0.07 0.14 -0.08 0.22 0.28 0.05 21 1 0.01 -0.28 -0.10 0.08 0.04 -0.09 -0.03 -0.36 -0.09 22 1 0.03 -0.28 -0.03 -0.09 -0.30 -0.08 0.08 -0.21 -0.00 23 1 0.20 -0.38 -0.11 0.02 -0.11 -0.25 0.08 -0.10 0.02 24 1 -0.06 -0.03 0.27 -0.19 0.08 -0.09 -0.15 0.14 -0.10 25 1 -0.15 0.29 0.09 0.05 0.03 0.29 0.20 -0.21 0.03 26 1 0.03 0.04 -0.26 0.15 -0.05 0.09 0.02 -0.01 -0.10 27 1 0.16 -0.10 0.00 -0.03 -0.12 0.20 -0.05 0.08 0.18 28 6 0.01 -0.04 -0.03 0.01 -0.00 -0.01 -0.04 0.02 0.06 29 1 -0.18 -0.16 -0.05 -0.05 -0.04 -0.00 0.20 0.20 0.00 30 1 -0.05 0.02 0.04 -0.02 0.01 0.02 0.12 0.04 -0.05 31 1 0.03 0.10 0.05 0.03 0.07 0.04 -0.14 -0.23 -0.15 32 1 -0.08 0.10 0.02 -0.03 0.05 -0.01 0.20 -0.26 -0.02 33 1 -0.04 0.01 -0.02 -0.05 0.06 0.00 0.13 -0.07 0.05 34 1 0.02 -0.07 -0.04 0.02 -0.03 -0.03 -0.07 0.21 0.12 40 41 42 A A A Frequencies -- 1031.5759 1034.1222 1057.7466 Red. masses -- 1.3138 1.3332 1.6949 Frc consts -- 0.8237 0.8400 1.1173 IR Inten -- 1.7064 23.1488 0.1147 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.07 -0.00 -0.01 -0.02 0.00 0.00 0.00 2 6 0.02 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 3 6 0.00 -0.02 -0.07 -0.00 0.01 0.03 -0.00 0.00 -0.01 4 6 -0.03 0.03 0.01 -0.00 0.01 -0.07 0.00 -0.00 0.03 5 6 0.01 0.01 0.01 0.01 -0.01 0.07 -0.00 0.00 -0.03 6 6 -0.00 -0.02 -0.00 -0.01 0.00 -0.03 0.01 -0.01 0.02 7 6 -0.02 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 8 6 0.00 -0.01 0.00 -0.02 0.01 -0.07 0.02 -0.01 0.06 9 6 0.00 0.01 0.00 -0.01 0.01 -0.04 -0.01 0.01 -0.05 10 6 0.00 0.00 -0.00 0.02 -0.02 0.07 0.04 -0.04 0.17 11 6 -0.00 0.00 0.00 -0.02 0.02 -0.06 -0.03 0.03 -0.13 12 1 -0.00 0.00 -0.01 0.04 -0.03 0.12 0.06 -0.06 0.26 13 1 -0.02 -0.00 0.00 0.25 -0.03 -0.00 0.52 -0.05 -0.01 14 1 0.00 -0.00 -0.00 -0.24 -0.00 0.12 -0.46 0.00 0.25 15 8 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.03 16 1 0.01 0.02 -0.02 0.11 -0.11 0.48 -0.04 0.04 -0.17 17 1 -0.00 0.00 -0.04 0.16 -0.14 0.66 -0.12 0.11 -0.48 18 1 -0.03 0.00 -0.02 0.05 -0.04 0.21 -0.02 0.02 -0.10 19 6 0.03 -0.00 0.00 0.01 -0.00 0.01 -0.01 0.01 -0.01 20 1 -0.06 -0.07 -0.01 -0.02 -0.01 -0.02 0.02 0.01 0.04 21 1 0.01 0.10 0.02 0.01 0.04 -0.00 -0.03 -0.07 0.01 22 1 -0.02 0.05 -0.00 -0.02 -0.01 -0.01 0.04 0.04 0.02 23 1 -0.01 0.01 -0.02 0.03 -0.01 0.09 -0.02 0.01 -0.04 24 1 0.05 -0.06 0.05 0.03 -0.01 0.03 -0.01 0.00 -0.02 25 1 -0.07 0.07 -0.01 0.02 -0.04 -0.07 -0.01 0.02 0.03 26 1 -0.01 0.02 0.01 -0.04 0.01 -0.03 0.02 -0.00 0.01 27 1 -0.01 -0.24 0.40 0.01 0.02 -0.01 -0.01 -0.01 0.02 28 6 0.01 -0.05 0.08 -0.01 -0.00 0.01 0.00 -0.00 -0.00 29 1 -0.06 0.01 -0.21 0.03 0.03 -0.01 -0.01 -0.01 -0.00 30 1 0.27 0.34 0.06 0.03 0.02 -0.01 -0.00 0.00 0.00 31 1 -0.25 -0.16 -0.22 -0.03 -0.05 -0.03 0.01 0.01 0.01 32 1 -0.09 0.02 0.18 0.03 -0.04 0.00 -0.02 0.02 0.00 33 1 0.19 -0.35 -0.05 0.03 -0.03 0.01 -0.01 -0.00 -0.01 34 1 -0.23 0.19 0.19 -0.02 0.04 0.03 0.00 -0.01 -0.01 43 44 45 A A A Frequencies -- 1076.6142 1081.7894 1118.3651 Red. masses -- 1.5908 1.7689 1.6580 Frc consts -- 1.0864 1.2196 1.2218 IR Inten -- 5.4872 0.3757 0.6297 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.03 0.06 0.03 -0.00 0.05 -0.11 2 6 0.00 0.00 0.01 0.01 -0.05 -0.03 -0.01 -0.07 0.16 3 6 -0.00 0.02 -0.02 -0.03 -0.09 -0.02 0.01 0.01 -0.02 4 6 -0.01 -0.02 0.05 0.04 0.09 0.01 0.00 0.00 0.00 5 6 0.02 0.01 -0.05 -0.08 -0.06 0.01 -0.01 0.00 0.00 6 6 0.03 -0.03 0.14 -0.00 -0.04 0.01 -0.00 -0.01 -0.01 7 6 -0.03 0.02 -0.04 0.07 -0.06 -0.04 0.00 -0.01 -0.00 8 6 -0.01 -0.00 -0.02 0.00 0.06 0.01 0.00 0.01 0.00 9 6 0.00 0.01 0.00 0.01 -0.03 -0.01 0.00 -0.00 -0.00 10 6 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 12 1 -0.00 0.00 -0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 13 1 -0.03 0.00 0.00 0.02 0.02 -0.01 0.00 0.00 -0.00 14 1 0.02 -0.00 -0.01 0.04 0.02 -0.00 0.00 0.00 0.00 15 8 0.00 -0.00 0.00 -0.01 0.02 0.01 -0.00 0.00 0.00 16 1 0.04 -0.00 0.08 -0.04 -0.08 0.02 -0.00 -0.01 0.00 17 1 0.04 -0.05 0.16 0.06 0.08 0.06 0.01 0.01 0.00 18 1 0.03 -0.06 0.27 0.22 0.01 0.03 0.02 0.00 -0.00 19 6 -0.02 0.02 -0.14 -0.07 0.08 0.01 -0.00 0.01 0.00 20 1 0.03 -0.14 0.27 0.28 0.39 0.07 0.01 0.02 -0.00 21 1 -0.25 -0.46 0.15 -0.00 -0.29 -0.08 0.01 0.00 -0.01 22 1 0.32 0.51 0.18 0.13 -0.14 0.01 0.00 -0.01 -0.00 23 1 -0.05 0.02 -0.11 -0.06 0.20 0.16 -0.03 0.03 0.00 24 1 -0.07 0.03 0.01 0.14 -0.07 -0.19 0.02 -0.01 0.00 25 1 -0.05 0.09 0.07 0.00 -0.13 -0.14 -0.02 0.01 -0.02 26 1 0.06 -0.02 -0.02 -0.21 0.13 0.19 -0.01 0.00 0.01 27 1 0.01 -0.03 0.05 -0.25 0.04 -0.04 0.02 -0.01 0.00 28 6 0.00 -0.01 -0.01 0.04 0.00 0.01 0.00 0.05 -0.10 29 1 -0.03 -0.03 -0.01 -0.06 -0.05 -0.03 0.01 -0.08 0.24 30 1 -0.01 0.01 0.01 0.04 0.09 0.05 -0.32 -0.32 -0.03 31 1 0.01 0.03 0.01 0.02 0.08 0.02 0.30 0.18 0.25 32 1 -0.02 0.02 0.01 -0.21 0.24 0.09 0.01 -0.13 0.21 33 1 -0.00 -0.01 -0.01 -0.04 -0.09 -0.08 0.27 -0.35 0.01 34 1 0.00 -0.02 -0.01 -0.04 -0.12 -0.03 -0.29 0.28 0.25 46 47 48 A A A Frequencies -- 1129.4938 1150.7258 1191.0414 Red. masses -- 1.7573 2.2382 1.8869 Frc consts -- 1.3209 1.7462 1.5771 IR Inten -- 25.2632 2.2326 101.2782 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 0.02 0.10 -0.01 -0.00 -0.01 0.02 0.01 2 6 -0.03 -0.06 -0.01 -0.06 0.07 0.03 0.01 -0.04 -0.02 3 6 -0.07 0.02 0.02 -0.12 0.14 0.06 0.01 -0.01 0.00 4 6 0.05 -0.02 -0.03 0.03 -0.13 -0.04 -0.01 -0.00 -0.00 5 6 0.03 -0.03 -0.01 -0.01 0.04 0.01 0.03 0.02 -0.00 6 6 0.03 0.13 0.02 -0.03 -0.09 -0.04 -0.02 0.02 0.01 7 6 -0.00 0.09 0.02 -0.02 -0.07 -0.01 -0.04 -0.10 -0.01 8 6 -0.00 -0.07 -0.01 -0.00 0.06 0.01 0.02 0.09 0.02 9 6 -0.03 0.01 0.01 0.02 -0.01 -0.01 0.04 -0.04 -0.02 10 6 -0.01 -0.01 0.00 0.01 0.01 -0.00 0.14 0.10 -0.01 11 6 0.01 0.02 0.00 -0.01 -0.02 -0.00 -0.04 -0.09 -0.01 12 1 0.09 -0.01 -0.02 -0.07 0.01 0.02 -0.45 0.04 0.12 13 1 -0.03 -0.03 0.01 0.02 0.02 -0.01 0.05 0.13 -0.06 14 1 -0.04 -0.03 -0.01 0.02 0.02 0.01 0.08 0.10 0.08 15 8 0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.05 0.04 0.02 16 1 -0.01 0.03 0.00 0.02 -0.01 -0.00 -0.43 -0.39 0.01 17 1 -0.15 -0.17 -0.02 0.13 0.14 0.01 0.01 0.09 0.01 18 1 -0.18 -0.02 0.02 0.09 0.00 -0.01 -0.26 -0.25 -0.00 19 6 -0.01 -0.08 -0.01 0.03 0.05 0.02 0.04 -0.01 -0.01 20 1 -0.12 -0.20 -0.01 0.04 0.08 -0.03 -0.08 -0.13 -0.00 21 1 -0.04 -0.02 0.02 0.05 0.10 -0.01 -0.01 0.07 0.04 22 1 -0.05 -0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.08 0.00 23 1 0.23 -0.22 0.07 -0.17 0.11 -0.11 0.12 -0.16 -0.01 24 1 -0.17 0.17 -0.11 0.03 -0.04 0.10 -0.13 0.11 0.03 25 1 0.18 -0.25 -0.03 0.04 0.01 0.04 0.08 -0.08 0.04 26 1 -0.13 0.10 -0.02 0.37 -0.34 -0.08 -0.12 0.12 -0.07 27 1 -0.41 0.20 0.02 -0.08 0.12 0.06 -0.12 0.06 0.00 28 6 0.06 0.00 -0.01 0.06 -0.07 -0.03 -0.00 0.02 0.01 29 1 -0.10 -0.09 -0.02 -0.30 -0.26 -0.13 0.06 0.05 0.03 30 1 -0.00 0.09 0.08 -0.03 0.19 0.15 0.02 -0.02 -0.02 31 1 0.06 0.15 0.06 -0.01 0.25 0.06 0.01 -0.03 -0.00 32 1 -0.23 0.25 0.13 -0.13 0.15 0.07 -0.03 0.04 0.02 33 1 0.01 -0.19 -0.11 0.03 -0.22 -0.13 -0.01 0.02 0.00 34 1 -0.06 -0.15 -0.01 0.01 -0.22 -0.06 -0.02 0.02 0.01 49 50 51 A A A Frequencies -- 1209.0285 1244.4568 1261.9089 Red. masses -- 1.6535 2.2123 1.8479 Frc consts -- 1.4241 2.0186 1.7337 IR Inten -- 9.2692 15.7828 9.9226 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 -0.01 0.03 0.02 0.01 -0.05 -0.02 2 6 0.02 -0.10 -0.04 0.02 -0.10 -0.05 -0.04 0.17 0.07 3 6 0.02 -0.00 0.01 0.02 0.04 0.01 -0.03 -0.09 -0.02 4 6 -0.02 -0.03 -0.01 -0.03 -0.06 -0.00 0.04 0.08 0.01 5 6 0.04 0.07 0.01 0.02 0.04 0.03 -0.00 0.04 -0.01 6 6 -0.02 -0.09 -0.02 0.00 -0.13 -0.05 0.00 -0.08 -0.00 7 6 -0.06 -0.09 -0.00 -0.01 0.14 0.03 -0.04 0.02 0.01 8 6 -0.03 0.06 0.02 -0.02 -0.14 -0.02 -0.03 -0.05 -0.00 9 6 0.00 0.01 0.00 0.00 -0.02 -0.01 -0.00 -0.01 -0.00 10 6 -0.06 -0.04 0.01 0.11 0.07 -0.01 0.06 0.04 -0.01 11 6 0.01 0.03 0.00 -0.03 -0.04 -0.00 -0.01 -0.02 -0.00 12 1 0.16 -0.02 -0.04 -0.21 0.02 0.06 -0.11 0.01 0.03 13 1 -0.01 -0.04 0.02 -0.03 0.05 -0.03 -0.02 0.03 -0.02 14 1 -0.02 -0.03 -0.03 -0.01 0.04 0.06 -0.01 0.02 0.03 15 8 0.02 -0.02 -0.01 -0.02 -0.00 0.00 -0.01 -0.01 0.00 16 1 0.35 0.28 -0.04 -0.04 -0.07 -0.00 0.12 0.07 -0.02 17 1 0.33 0.29 -0.03 -0.28 -0.32 0.01 0.03 -0.00 -0.02 18 1 0.11 0.03 -0.02 0.42 0.43 0.01 0.23 0.22 -0.02 19 6 0.04 0.03 -0.00 -0.02 0.04 0.02 0.00 0.02 -0.00 20 1 0.01 0.01 0.00 0.12 0.18 -0.00 0.05 0.06 0.03 21 1 0.02 0.10 0.02 0.03 0.03 -0.04 -0.00 0.04 0.00 22 1 0.02 0.10 0.01 0.03 0.00 0.02 0.04 0.04 0.02 23 1 0.10 -0.22 -0.08 -0.17 0.14 -0.11 0.26 -0.28 0.08 24 1 -0.28 0.23 0.10 -0.12 0.11 0.08 -0.25 0.22 -0.03 25 1 0.15 -0.13 0.11 -0.06 0.09 0.05 0.28 -0.31 0.03 26 1 -0.17 0.18 -0.17 0.02 0.01 -0.14 -0.26 0.23 0.09 27 1 -0.23 0.13 0.02 -0.17 0.12 0.06 0.16 -0.15 -0.10 28 6 -0.01 0.04 0.02 -0.01 0.04 0.02 0.02 -0.05 -0.02 29 1 0.12 0.11 0.06 0.12 0.10 0.05 -0.20 -0.17 -0.08 30 1 0.03 -0.04 -0.04 0.03 -0.02 -0.04 -0.05 0.01 0.05 31 1 0.03 -0.06 0.00 0.03 -0.04 0.01 -0.04 0.04 -0.03 32 1 -0.07 0.08 0.03 -0.08 0.09 0.03 0.13 -0.15 -0.05 33 1 -0.03 0.04 0.00 -0.03 0.05 0.00 0.05 -0.08 -0.00 34 1 -0.03 0.03 0.03 -0.03 0.03 0.03 0.04 -0.05 -0.04 52 53 54 A A A Frequencies -- 1294.9657 1315.9620 1329.9425 Red. masses -- 1.3298 1.5167 1.2276 Frc consts -- 1.3139 1.5475 1.2793 IR Inten -- 1.7555 135.1147 13.1700 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 -0.01 0.06 0.03 0.01 -0.01 -0.00 -0.01 0.02 0.01 3 6 -0.00 -0.01 -0.04 0.00 0.02 -0.01 -0.00 -0.02 -0.00 4 6 0.06 -0.06 0.05 0.04 -0.01 0.01 -0.03 -0.04 0.01 5 6 0.06 -0.05 0.05 -0.03 -0.05 0.02 0.04 0.02 -0.00 6 6 0.00 -0.01 -0.04 0.02 0.09 0.01 0.00 0.06 0.01 7 6 -0.01 0.00 0.00 0.00 -0.03 -0.01 0.03 0.00 -0.01 8 6 0.01 0.02 0.00 -0.06 -0.06 0.00 0.01 -0.06 -0.02 9 6 0.01 0.00 -0.00 -0.08 -0.02 0.02 -0.07 0.02 0.02 10 6 -0.02 -0.02 0.00 0.10 0.07 -0.01 0.02 0.01 -0.00 11 6 0.00 0.01 0.00 -0.01 -0.02 -0.00 0.01 -0.00 -0.00 12 1 0.04 -0.01 -0.01 -0.17 0.03 0.05 -0.03 0.01 0.01 13 1 0.01 -0.01 0.01 -0.08 0.04 -0.03 -0.03 -0.00 -0.00 14 1 0.01 -0.00 -0.02 -0.06 0.02 0.07 -0.02 -0.01 0.02 15 8 0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.00 -0.01 -0.00 16 1 -0.02 -0.02 0.00 0.22 0.20 -0.01 -0.15 -0.04 0.03 17 1 -0.07 -0.03 0.02 0.55 0.33 -0.06 0.38 0.17 -0.05 18 1 -0.15 -0.11 0.05 0.20 0.12 -0.01 0.08 0.04 -0.00 19 6 0.00 -0.00 0.01 -0.00 -0.02 -0.00 -0.01 -0.02 0.00 20 1 0.02 0.03 -0.03 -0.06 -0.08 -0.01 -0.02 -0.03 -0.00 21 1 0.03 0.04 -0.02 -0.01 -0.05 0.00 -0.00 -0.02 -0.01 22 1 0.00 0.01 0.01 -0.02 -0.05 -0.02 -0.01 -0.02 -0.00 23 1 -0.32 0.28 -0.15 0.05 -0.07 0.09 -0.34 0.25 -0.26 24 1 -0.32 0.35 -0.18 -0.05 0.10 -0.20 0.29 -0.25 0.16 25 1 -0.32 0.29 -0.15 -0.32 0.30 -0.20 0.25 -0.22 0.21 26 1 -0.31 0.32 -0.14 0.11 -0.11 0.10 -0.26 0.27 -0.21 27 1 -0.12 0.03 0.04 -0.00 0.01 0.03 -0.07 0.02 -0.02 28 6 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 29 1 -0.08 -0.06 -0.03 0.02 0.02 0.00 -0.05 -0.03 -0.01 30 1 -0.02 -0.02 0.01 0.00 0.01 -0.00 -0.01 -0.02 0.00 31 1 -0.02 -0.01 -0.03 0.00 0.01 0.01 -0.01 -0.03 -0.02 32 1 0.05 -0.04 -0.03 -0.01 0.01 -0.00 0.02 -0.02 -0.01 33 1 0.01 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.00 34 1 0.03 -0.02 -0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 55 56 57 A A A Frequencies -- 1351.2024 1369.3709 1404.0563 Red. masses -- 1.6127 1.3291 1.4241 Frc consts -- 1.7348 1.4685 1.6541 IR Inten -- 4.0399 3.8220 14.7236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 0.01 0.00 2 6 -0.00 0.01 0.00 -0.02 -0.04 -0.02 -0.03 -0.02 -0.01 3 6 0.00 -0.01 -0.00 -0.00 0.01 0.02 -0.01 0.02 0.00 4 6 -0.02 -0.02 0.01 -0.07 0.09 -0.01 0.01 0.00 0.01 5 6 0.02 -0.02 -0.01 0.07 -0.08 0.02 0.03 -0.04 0.00 6 6 -0.01 0.08 0.02 0.02 -0.01 -0.02 -0.09 0.08 0.03 7 6 0.02 -0.03 -0.01 -0.00 0.01 0.00 -0.01 -0.06 -0.01 8 6 -0.12 0.08 0.05 -0.01 -0.00 0.00 0.00 -0.00 -0.00 9 6 0.06 -0.11 -0.04 -0.02 -0.01 0.00 0.04 0.02 -0.01 10 6 0.06 0.04 -0.01 0.01 0.01 -0.00 0.00 -0.01 -0.00 11 6 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.10 -0.00 0.02 12 1 -0.09 0.01 0.02 -0.03 0.01 0.01 0.31 -0.13 -0.10 13 1 -0.05 0.04 -0.03 -0.03 0.00 -0.01 0.39 0.02 0.08 14 1 -0.03 0.03 0.06 -0.02 -0.00 0.02 0.31 0.09 -0.23 15 8 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 0.65 0.31 -0.09 0.06 0.05 -0.00 -0.13 -0.11 0.01 17 1 -0.44 -0.13 0.09 0.08 0.05 -0.01 -0.04 -0.03 0.00 18 1 0.06 -0.00 -0.01 -0.16 -0.10 0.03 0.50 0.30 -0.05 19 6 0.01 -0.02 -0.00 -0.01 -0.00 0.01 0.03 -0.02 -0.01 20 1 -0.07 -0.09 -0.01 0.00 0.03 -0.04 -0.03 -0.06 -0.02 21 1 -0.02 -0.04 0.03 0.03 -0.01 -0.04 -0.06 0.05 0.09 22 1 -0.05 -0.03 -0.03 0.01 0.00 0.01 -0.10 0.07 -0.03 23 1 -0.15 0.19 -0.07 -0.32 0.24 -0.20 -0.04 -0.02 -0.07 24 1 0.16 -0.16 0.08 -0.28 0.32 -0.24 -0.03 0.06 -0.10 25 1 0.08 -0.08 0.07 0.30 -0.26 0.17 -0.01 -0.00 -0.02 26 1 -0.08 0.09 -0.09 0.23 -0.25 0.21 -0.04 0.05 0.00 27 1 -0.03 0.01 -0.00 0.29 -0.13 -0.05 0.23 -0.10 -0.03 28 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 29 1 -0.02 -0.01 -0.00 0.10 0.06 0.02 0.06 0.03 0.02 30 1 -0.00 -0.01 0.00 0.03 0.08 0.01 0.03 0.07 0.01 31 1 -0.00 -0.01 -0.01 0.02 0.08 0.06 0.02 0.05 0.05 32 1 0.01 -0.01 -0.00 -0.03 0.03 0.02 -0.01 0.02 0.01 33 1 0.00 -0.01 -0.00 -0.02 -0.00 -0.02 -0.03 -0.01 -0.03 34 1 0.00 -0.01 -0.00 -0.03 -0.01 0.02 -0.03 -0.03 0.01 58 59 60 A A A Frequencies -- 1406.5263 1413.8032 1439.8243 Red. masses -- 1.3410 1.5360 1.3295 Frc consts -- 1.5631 1.8089 1.6239 IR Inten -- 5.5784 142.9836 5.8640 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 0.00 -0.00 -0.00 0.05 -0.10 -0.04 2 6 -0.10 -0.07 -0.04 -0.00 -0.00 -0.00 0.01 0.06 0.03 3 6 -0.03 0.05 0.02 -0.00 0.00 0.00 0.00 -0.02 -0.01 4 6 0.06 -0.03 0.02 0.01 -0.01 -0.00 -0.00 0.00 0.00 5 6 -0.02 0.03 -0.00 -0.03 0.04 -0.00 0.00 0.00 0.00 6 6 0.02 -0.01 -0.01 0.09 -0.06 -0.03 -0.00 -0.01 -0.00 7 6 0.00 0.01 0.00 0.01 0.06 0.01 -0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 -0.00 -0.00 9 6 -0.01 -0.00 0.00 -0.05 -0.03 0.00 0.00 0.00 0.00 10 6 -0.01 -0.00 0.00 0.06 0.05 -0.01 -0.00 -0.00 0.00 11 6 0.03 0.00 -0.01 -0.13 -0.01 0.03 0.00 0.00 -0.00 12 1 -0.11 0.05 0.04 0.33 -0.16 -0.12 -0.00 0.00 0.00 13 1 -0.14 -0.01 -0.03 0.45 0.07 0.08 -0.00 -0.00 -0.00 14 1 -0.11 -0.03 0.08 0.37 0.13 -0.24 -0.00 -0.00 0.00 15 8 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 16 1 0.03 0.02 -0.00 0.16 0.12 -0.01 -0.01 -0.00 0.00 17 1 -0.00 -0.00 0.00 0.10 0.07 -0.01 -0.00 -0.01 -0.00 18 1 -0.09 -0.05 0.01 -0.43 -0.25 0.05 0.00 0.01 0.00 19 6 -0.01 -0.01 -0.00 -0.03 0.02 0.01 0.02 0.04 0.00 20 1 0.04 0.03 0.03 0.01 0.04 0.03 -0.11 -0.10 0.01 21 1 0.01 0.04 -0.02 0.06 -0.05 -0.10 -0.04 -0.16 0.06 22 1 0.05 0.00 0.03 0.11 -0.08 0.02 -0.07 -0.13 -0.09 23 1 0.07 -0.02 0.07 0.03 0.03 0.06 -0.00 -0.00 -0.01 24 1 0.05 -0.07 0.10 0.05 -0.07 0.10 0.01 -0.01 0.01 25 1 -0.09 -0.00 -0.13 -0.01 -0.01 -0.01 -0.00 -0.03 -0.01 26 1 -0.23 0.29 -0.15 -0.03 0.04 -0.05 -0.02 0.04 -0.03 27 1 0.66 -0.29 -0.10 0.03 -0.01 -0.01 -0.14 0.05 0.01 28 6 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.05 -0.07 -0.03 29 1 0.16 0.08 0.06 0.00 -0.00 0.00 0.24 0.10 0.07 30 1 0.07 0.18 0.04 0.00 0.01 0.00 0.17 0.30 -0.01 31 1 0.07 0.13 0.11 0.00 -0.00 0.00 0.15 0.18 0.25 32 1 -0.04 0.06 0.02 -0.01 0.01 0.00 -0.33 0.20 0.07 33 1 -0.09 -0.03 -0.10 -0.01 0.01 -0.01 -0.12 0.43 0.01 34 1 -0.09 -0.09 0.03 -0.01 0.00 0.01 -0.14 0.30 0.31 61 62 63 A A A Frequencies -- 1441.1987 1450.8929 1495.4981 Red. masses -- 1.2690 1.2505 1.0586 Frc consts -- 1.5530 1.5509 1.3950 IR Inten -- 5.4453 1.1451 12.6946 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 -0.06 0.06 0.02 0.00 0.00 -0.00 2 6 0.01 0.02 0.01 0.03 0.02 0.01 -0.00 -0.00 -0.00 3 6 0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 4 6 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 5 6 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 0.00 0.03 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 6 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 6 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 9 6 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.01 0.01 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.05 -0.01 12 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.36 -0.16 -0.13 13 1 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.20 0.57 -0.22 14 1 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.03 0.41 0.49 15 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.02 -0.01 16 1 0.02 0.01 -0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 17 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 18 1 0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.00 19 6 -0.06 -0.13 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 20 1 0.36 0.32 -0.05 0.01 0.01 -0.00 0.01 0.01 -0.00 21 1 0.12 0.53 -0.19 0.01 0.02 -0.01 -0.01 -0.00 0.02 22 1 0.24 0.44 0.30 0.01 0.01 0.01 -0.02 0.01 -0.01 23 1 0.01 0.01 0.02 0.00 0.01 0.01 0.00 -0.00 -0.00 24 1 0.03 -0.04 0.01 0.01 -0.02 0.02 -0.00 0.00 -0.00 25 1 -0.00 -0.00 -0.00 -0.03 -0.04 -0.04 -0.00 -0.00 -0.00 26 1 0.03 -0.03 0.00 0.04 0.01 -0.07 0.00 0.00 -0.00 27 1 -0.08 0.03 0.01 -0.17 0.08 0.02 0.00 -0.00 -0.00 28 6 -0.01 -0.02 -0.01 -0.07 -0.08 -0.04 0.00 -0.00 0.00 29 1 0.04 0.02 0.01 0.33 0.14 0.09 0.00 0.00 -0.00 30 1 0.04 0.06 -0.01 0.24 0.38 -0.04 -0.00 -0.00 0.00 31 1 0.03 0.03 0.05 0.22 0.20 0.34 -0.00 0.00 -0.00 32 1 -0.11 0.06 0.02 0.28 -0.19 -0.07 -0.00 -0.00 0.00 33 1 -0.03 0.14 0.01 0.15 -0.33 0.05 0.00 0.00 0.00 34 1 -0.04 0.10 0.09 0.17 -0.19 -0.27 -0.00 -0.00 -0.00 64 65 66 A A A Frequencies -- 1502.1411 1504.2459 1505.7265 Red. masses -- 1.0470 1.0487 1.0487 Frc consts -- 1.3919 1.3982 1.4008 IR Inten -- 0.7697 7.4425 5.7477 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.04 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 0.02 6 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 7 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 6 -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 0.01 0.00 -0.00 10 6 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.00 -0.00 -0.00 11 6 0.00 -0.00 0.00 -0.01 0.01 -0.06 -0.00 -0.00 -0.00 12 1 -0.00 0.00 -0.00 0.17 -0.15 0.69 0.01 -0.01 0.03 13 1 0.00 0.00 0.00 -0.28 -0.38 0.04 -0.02 -0.01 -0.00 14 1 -0.00 -0.00 -0.00 0.31 0.37 0.07 0.01 0.02 0.01 15 8 -0.00 0.00 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 -0.01 0.00 17 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 0.00 18 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 0.01 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.05 20 1 0.02 -0.01 0.05 -0.01 0.01 -0.03 0.13 -0.19 0.66 21 1 -0.02 0.03 0.02 0.01 -0.02 -0.01 -0.11 0.40 0.10 22 1 0.01 -0.03 -0.01 -0.01 0.02 0.00 0.31 -0.43 -0.06 23 1 -0.01 -0.02 -0.02 0.00 0.00 0.00 -0.06 -0.07 -0.09 24 1 0.02 0.00 -0.02 -0.00 -0.00 0.00 0.06 0.03 -0.10 25 1 0.01 0.02 0.02 0.00 0.00 0.00 -0.00 -0.01 -0.00 26 1 -0.02 0.00 0.01 -0.00 0.00 0.00 0.02 -0.02 -0.00 27 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 28 6 -0.00 -0.01 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 29 1 0.02 0.18 -0.40 -0.00 0.00 -0.00 -0.01 -0.01 0.02 30 1 0.10 -0.25 -0.16 0.00 -0.00 -0.00 0.00 0.01 0.00 31 1 -0.06 0.27 0.09 0.00 0.00 0.00 0.01 -0.02 -0.00 32 1 -0.03 -0.23 0.51 0.00 -0.00 0.00 -0.00 0.03 -0.04 33 1 0.13 0.30 0.19 0.00 0.00 0.00 -0.00 -0.03 -0.01 34 1 -0.14 -0.34 -0.11 -0.00 -0.00 -0.00 0.02 0.04 0.01 67 68 69 A A A Frequencies -- 1508.0218 1516.0916 1520.6064 Red. masses -- 1.0763 1.0650 1.0432 Frc consts -- 1.4421 1.4423 1.4212 IR Inten -- 3.6381 1.1770 12.7689 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.01 -0.03 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.02 3 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 0.02 -0.03 -0.05 0.00 -0.00 -0.01 -0.00 0.00 0.00 5 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 6 6 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 7 6 -0.01 -0.00 0.00 0.03 0.02 -0.00 0.00 0.00 -0.00 8 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 6 0.01 0.00 -0.00 -0.02 -0.01 0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 11 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 12 1 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 13 1 -0.00 0.01 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 14 1 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.00 15 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 16 1 -0.00 -0.01 -0.00 0.02 0.03 -0.00 0.00 0.00 0.00 17 1 -0.03 -0.01 0.00 0.04 0.02 -0.00 0.01 0.00 -0.00 18 1 0.01 0.01 -0.00 -0.09 -0.07 0.01 -0.00 -0.00 0.00 19 6 -0.01 0.01 0.01 0.03 -0.03 -0.02 0.00 -0.00 -0.00 20 1 -0.12 -0.07 -0.05 0.32 0.22 0.10 0.04 0.02 0.03 21 1 0.13 -0.04 -0.17 -0.35 0.09 0.44 -0.04 0.02 0.05 22 1 0.16 -0.00 0.07 -0.43 0.05 -0.17 -0.04 -0.01 -0.02 23 1 -0.04 -0.13 -0.11 0.04 0.09 0.08 0.01 0.04 0.03 24 1 0.12 0.01 -0.13 -0.09 -0.01 0.10 -0.04 -0.00 0.03 25 1 0.15 0.33 0.31 0.02 0.02 0.03 -0.00 -0.00 -0.01 26 1 -0.28 -0.07 0.36 -0.01 -0.02 0.04 0.02 -0.01 0.00 27 1 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.00 -0.01 0.02 28 6 -0.02 0.02 0.01 -0.01 0.01 0.01 0.00 0.02 -0.03 29 1 -0.18 -0.09 -0.02 -0.14 -0.04 -0.10 -0.07 -0.24 0.49 30 1 0.30 0.02 -0.21 0.20 -0.06 -0.17 -0.05 0.33 0.16 31 1 0.28 -0.19 0.18 0.16 -0.09 0.12 0.11 -0.39 -0.10 32 1 0.09 -0.04 -0.04 0.10 -0.03 -0.09 -0.01 -0.19 0.39 33 1 -0.13 -0.01 -0.12 -0.15 -0.03 -0.14 0.07 0.25 0.13 34 1 -0.13 -0.06 0.07 -0.12 -0.02 0.09 -0.12 -0.28 -0.09 70 71 72 A A A Frequencies -- 1523.2984 1529.0754 1536.4980 Red. masses -- 1.0704 1.0882 1.1041 Frc consts -- 1.4634 1.4990 1.5357 IR Inten -- 3.5073 3.2707 10.5319 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 -0.02 -0.02 -0.01 0.00 0.00 0.00 2 6 -0.01 -0.01 -0.01 0.01 -0.01 -0.00 -0.01 0.00 0.00 3 6 -0.02 0.01 0.00 -0.04 0.01 0.00 0.01 0.00 -0.00 4 6 0.02 -0.02 -0.03 0.00 0.01 0.02 0.00 -0.02 -0.04 5 6 -0.01 0.01 0.01 0.01 -0.02 -0.03 0.02 -0.04 -0.06 6 6 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.01 7 6 0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 8 6 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 -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 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 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 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 0.02 0.01 -0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 17 1 -0.00 -0.00 -0.00 0.02 0.01 -0.00 0.04 0.02 -0.01 18 1 -0.05 -0.04 0.00 0.05 0.03 -0.00 0.06 0.04 0.00 19 6 0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.01 -0.00 20 1 0.12 0.10 0.01 -0.08 -0.07 0.01 -0.03 -0.08 0.09 21 1 -0.13 0.02 0.16 0.08 -0.01 -0.09 0.03 0.05 -0.04 22 1 -0.17 0.04 -0.06 0.11 -0.04 0.03 0.10 -0.09 0.00 23 1 -0.03 -0.10 -0.08 0.06 0.21 0.16 0.15 0.43 0.36 24 1 0.09 0.01 -0.09 -0.18 -0.02 0.19 -0.35 -0.08 0.45 25 1 0.11 0.23 0.21 -0.05 -0.17 -0.14 0.11 0.22 0.21 26 1 -0.24 -0.02 0.25 0.13 0.03 -0.16 -0.18 -0.06 0.25 27 1 0.09 -0.05 -0.01 0.09 -0.06 -0.03 -0.03 0.02 0.02 28 6 0.01 -0.01 -0.01 -0.02 0.04 0.02 0.01 -0.02 -0.00 29 1 0.08 0.03 0.05 -0.29 -0.11 -0.10 0.13 0.06 0.01 30 1 -0.07 0.04 0.07 0.32 -0.08 -0.26 -0.11 0.02 0.09 31 1 -0.06 0.05 -0.04 0.28 -0.24 0.16 -0.11 0.12 -0.05 32 1 -0.28 0.17 0.06 -0.19 0.13 0.03 0.03 -0.02 -0.01 33 1 0.37 -0.04 0.32 0.23 -0.01 0.21 -0.03 -0.01 -0.03 34 1 0.40 0.19 -0.20 0.26 0.15 -0.11 -0.03 -0.02 0.01 73 74 75 A A A Frequencies -- 1655.3658 1689.5258 1753.3005 Red. masses -- 5.8073 5.7813 6.2651 Frc consts -- 9.3759 9.7231 11.3473 IR Inten -- 286.5632 143.7147 3.2216 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 -0.04 0.02 0.00 2 6 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.50 -0.03 0.02 3 6 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.47 0.07 0.01 4 6 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.06 -0.02 -0.01 5 6 0.02 -0.00 0.00 -0.05 0.00 0.02 0.01 -0.01 -0.00 6 6 -0.15 -0.03 0.03 0.42 0.09 -0.08 -0.01 0.00 0.00 7 6 0.05 -0.02 -0.01 -0.41 -0.14 0.06 0.00 0.00 -0.00 8 6 0.39 0.14 -0.07 0.11 0.06 -0.01 -0.00 -0.00 0.00 9 6 -0.39 -0.16 0.06 -0.00 0.00 0.00 0.00 0.00 -0.00 10 6 -0.02 0.18 0.04 -0.08 0.09 0.04 0.00 -0.00 -0.00 11 6 0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 12 1 -0.09 0.03 0.03 -0.05 0.02 0.02 0.00 -0.00 -0.00 13 1 0.08 -0.04 0.02 0.04 -0.02 0.01 -0.00 0.00 -0.00 14 1 0.06 -0.02 -0.07 0.03 -0.02 -0.03 -0.00 0.00 0.00 15 8 0.04 -0.10 -0.03 0.04 -0.07 -0.02 -0.00 0.00 0.00 16 1 0.28 0.38 0.01 -0.05 -0.03 0.01 0.00 0.00 -0.00 17 1 -0.35 -0.36 0.01 -0.22 -0.15 0.02 0.00 0.00 -0.00 18 1 0.14 0.03 -0.03 0.28 0.38 0.02 0.00 -0.00 0.00 19 6 0.02 0.01 -0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 20 1 -0.08 -0.08 0.01 0.16 0.16 -0.01 -0.01 -0.00 -0.00 21 1 0.05 0.06 -0.05 -0.14 -0.13 0.14 0.00 -0.01 -0.00 22 1 0.08 0.03 0.03 -0.20 -0.07 -0.09 -0.00 0.00 -0.00 23 1 0.03 -0.11 -0.04 -0.16 0.14 -0.03 -0.02 0.02 -0.02 24 1 -0.02 0.05 -0.04 0.20 -0.11 -0.07 -0.01 0.01 -0.00 25 1 -0.00 0.02 0.00 0.03 -0.01 0.02 0.11 -0.12 -0.00 26 1 -0.01 0.00 0.01 -0.01 -0.00 0.00 -0.16 0.11 0.02 27 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.24 -0.32 -0.13 28 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.02 -0.01 29 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.20 0.12 0.07 30 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.18 -0.11 0.05 31 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.17 -0.03 -0.14 32 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.16 -0.12 -0.05 33 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.14 0.13 -0.06 34 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.16 0.06 0.12 76 77 78 A A A Frequencies -- 1776.4028 3023.6159 3028.5854 Red. masses -- 8.5177 1.0392 1.0413 Frc consts -- 15.8363 5.5978 5.6276 IR Inten -- 90.6607 27.6814 33.0438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.04 0.03 0.01 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 0.01 0.00 -0.01 5 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 6 6 -0.08 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 6 0.11 0.04 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.18 -0.06 0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 9 6 0.18 0.01 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.32 0.49 0.19 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 0.03 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 -0.23 0.08 0.07 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 0.15 -0.09 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 0.11 -0.06 -0.13 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 8 0.19 -0.32 -0.12 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 1 -0.22 -0.31 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 1 0.16 0.19 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 1 -0.11 -0.11 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 19 6 0.01 0.00 -0.00 0.00 0.00 0.00 0.04 0.03 -0.01 20 1 -0.02 -0.02 -0.00 0.00 -0.00 -0.00 0.24 -0.23 -0.12 21 1 0.02 0.03 -0.02 -0.00 0.00 -0.00 -0.44 0.02 -0.37 22 1 0.02 0.02 0.02 -0.00 -0.00 0.00 -0.23 -0.21 0.59 23 1 0.03 -0.02 0.01 -0.00 -0.00 0.00 0.12 0.07 -0.12 24 1 -0.03 0.01 0.01 0.00 0.00 0.00 -0.03 -0.04 -0.02 25 1 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.14 -0.08 0.13 26 1 -0.00 0.00 0.00 0.01 0.01 0.01 0.05 0.07 0.04 27 1 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 6 -0.00 -0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 29 1 0.00 0.00 -0.00 0.07 -0.09 -0.04 0.01 -0.02 -0.01 30 1 -0.00 -0.00 -0.00 -0.14 0.09 -0.20 -0.03 0.02 -0.04 31 1 -0.00 -0.00 -0.00 -0.17 -0.08 0.19 -0.03 -0.01 0.03 32 1 0.00 -0.00 -0.00 -0.21 -0.23 -0.12 0.01 0.01 0.01 33 1 -0.00 -0.00 -0.00 0.38 0.17 -0.45 -0.02 -0.01 0.02 34 1 -0.00 -0.00 -0.00 0.32 -0.24 0.45 -0.01 0.01 -0.02 79 80 81 A A A Frequencies -- 3031.2650 3033.7431 3043.9929 Red. masses -- 1.0461 1.0607 1.0387 Frc consts -- 5.6635 5.7517 5.6703 IR Inten -- 42.1557 22.8090 3.9444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 -0.01 -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 -0.02 -0.00 0.03 -0.03 -0.01 0.05 0.00 0.00 0.00 5 6 0.01 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 -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 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.05 -0.02 -0.02 12 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.12 -0.34 -0.04 13 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.08 0.19 0.63 14 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.33 0.41 -0.39 15 8 -0.00 0.00 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 0.00 0.01 -0.02 -0.01 17 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 1 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 19 6 0.01 0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 20 1 0.06 -0.05 -0.03 0.05 -0.05 -0.03 -0.00 0.00 0.00 21 1 -0.09 0.00 -0.08 -0.10 0.00 -0.08 0.00 -0.00 0.00 22 1 -0.05 -0.05 0.14 -0.05 -0.05 0.13 0.00 0.00 -0.00 23 1 -0.09 -0.05 0.08 -0.19 -0.10 0.18 -0.00 -0.00 0.00 24 1 0.02 0.03 0.02 0.04 0.06 0.03 -0.00 -0.00 -0.00 25 1 0.28 0.16 -0.26 0.51 0.28 -0.48 0.00 -0.00 -0.00 26 1 -0.08 -0.12 -0.07 -0.11 -0.15 -0.09 -0.00 -0.00 -0.00 27 1 0.00 0.01 0.00 -0.02 -0.03 -0.02 -0.00 -0.00 -0.00 28 6 -0.04 -0.01 -0.01 0.03 0.01 0.00 -0.00 -0.00 -0.00 29 1 -0.14 0.20 0.08 0.07 -0.10 -0.04 -0.00 0.00 0.00 30 1 0.28 -0.19 0.41 -0.17 0.11 -0.25 0.00 -0.00 0.00 31 1 0.33 0.16 -0.37 -0.21 -0.10 0.23 0.00 0.00 -0.00 32 1 -0.08 -0.09 -0.05 0.05 0.05 0.03 -0.00 -0.00 -0.00 33 1 0.14 0.06 -0.17 -0.08 -0.03 0.09 0.00 0.00 -0.00 34 1 0.12 -0.09 0.17 -0.07 0.05 -0.09 0.00 -0.00 0.00 82 83 84 A A A Frequencies -- 3050.2967 3067.3700 3072.2275 Red. masses -- 1.0645 1.0999 1.0994 Frc consts -- 5.8358 6.0972 6.1138 IR Inten -- 44.2200 9.1855 40.7167 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 0.04 -0.08 0.00 0.01 -0.03 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 -0.01 -0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.03 -0.00 0.06 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 7 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 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 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 11 6 -0.00 -0.00 -0.00 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 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 8 -0.00 -0.00 -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 -0.00 0.00 -0.00 -0.00 17 1 -0.01 0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 18 1 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 20 1 -0.04 0.04 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 1 0.08 -0.00 0.07 -0.00 0.00 -0.00 -0.03 0.00 -0.02 22 1 0.01 0.01 -0.02 0.00 0.00 -0.00 0.01 0.01 -0.03 23 1 0.56 0.31 -0.54 -0.00 -0.00 0.00 -0.01 -0.00 0.01 24 1 -0.20 -0.29 -0.17 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 1 0.22 0.12 -0.21 0.00 0.00 -0.00 -0.00 0.00 0.00 26 1 -0.08 -0.11 -0.07 -0.00 -0.00 -0.00 0.00 0.01 0.00 27 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 28 6 0.00 -0.00 -0.00 -0.00 -0.01 0.03 0.01 0.03 -0.08 29 1 -0.00 0.01 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.02 30 1 -0.00 0.00 -0.01 -0.15 0.09 -0.20 0.36 -0.23 0.49 31 1 -0.02 -0.01 0.02 0.18 0.08 -0.18 -0.43 -0.20 0.44 32 1 0.00 0.00 0.00 -0.00 0.01 -0.02 -0.00 0.00 -0.01 33 1 -0.00 -0.00 0.00 -0.42 -0.17 0.46 -0.17 -0.07 0.19 34 1 0.00 -0.00 0.00 0.37 -0.26 0.48 0.15 -0.11 0.19 85 86 87 A A A Frequencies -- 3073.4831 3089.4664 3099.8604 Red. masses -- 1.0985 1.0929 1.0996 Frc consts -- 6.1140 6.1458 6.2252 IR Inten -- 23.7469 2.9890 13.3548 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 0.01 0.00 0.00 0.00 0.00 4 6 0.01 0.01 0.00 -0.04 -0.05 -0.02 -0.00 -0.00 -0.00 5 6 -0.00 -0.00 -0.01 0.03 0.04 0.01 -0.00 -0.00 -0.00 6 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 8 6 -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 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 11 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.09 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 13 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.11 0.22 0.66 14 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.37 -0.45 0.40 15 8 0.00 -0.00 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 0.00 -0.00 -0.00 -0.00 17 1 0.00 -0.00 -0.00 -0.02 0.03 0.01 -0.00 0.00 -0.00 18 1 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 19 6 -0.02 0.02 -0.08 -0.00 0.00 -0.01 -0.00 0.00 -0.00 20 1 -0.03 0.03 -0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 21 1 0.57 -0.02 0.45 0.09 -0.00 0.07 0.00 -0.00 0.00 22 1 -0.25 -0.21 0.57 -0.03 -0.03 0.08 -0.00 -0.00 0.00 23 1 -0.02 -0.01 0.02 -0.14 -0.07 0.15 0.00 0.00 -0.00 24 1 0.04 0.07 0.04 -0.29 -0.43 -0.26 0.00 0.00 0.00 25 1 -0.04 -0.02 0.04 0.12 0.06 -0.13 0.00 0.00 -0.00 26 1 -0.06 -0.09 -0.06 0.36 0.53 0.34 0.00 0.00 0.00 27 1 0.01 0.01 0.00 -0.05 -0.09 -0.04 -0.00 -0.00 -0.00 28 6 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 29 1 -0.00 0.01 0.00 0.04 -0.07 -0.03 0.00 -0.00 -0.00 30 1 0.01 -0.01 0.02 0.02 -0.01 0.04 0.00 -0.00 0.00 31 1 -0.03 -0.01 0.03 0.03 0.02 -0.03 -0.00 -0.00 0.00 32 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 33 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 34 1 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 88 89 90 A A A Frequencies -- 3106.9450 3122.4771 3127.4277 Red. masses -- 1.0984 1.0985 1.0995 Frc consts -- 6.2470 6.3102 6.3359 IR Inten -- 27.8757 9.0121 21.0336 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.07 -0.05 -0.03 -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 0.01 0.02 0.01 0.01 0.02 0.01 -0.00 -0.00 -0.00 4 6 -0.03 -0.04 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 5 6 -0.05 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 8 6 -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 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 -0.00 0.00 -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 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 8 0.00 -0.00 -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 0.00 -0.00 0.01 0.00 17 1 0.03 -0.05 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.00 18 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.09 -0.13 -0.05 19 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.07 -0.04 -0.03 20 1 -0.04 0.04 0.02 0.02 -0.02 -0.01 -0.60 0.61 0.31 21 1 0.02 0.00 0.02 0.00 -0.00 0.00 -0.20 0.00 -0.18 22 1 -0.01 -0.00 0.01 0.00 0.00 -0.01 -0.07 -0.09 0.21 23 1 0.21 0.11 -0.22 -0.01 -0.01 0.01 -0.02 -0.01 0.02 24 1 0.34 0.51 0.32 -0.03 -0.04 -0.02 -0.01 -0.01 -0.01 25 1 0.13 0.07 -0.13 -0.03 -0.01 0.02 -0.00 -0.00 0.01 26 1 0.27 0.39 0.25 -0.04 -0.05 -0.04 -0.01 -0.01 -0.01 27 1 -0.12 -0.19 -0.10 -0.15 -0.26 -0.13 0.03 0.05 0.02 28 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 1 0.05 -0.08 -0.03 -0.02 0.03 0.01 -0.01 0.01 0.01 30 1 0.02 -0.01 0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 31 1 0.03 0.02 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 0.01 0.01 0.00 0.54 0.61 0.31 0.03 0.03 0.02 33 1 0.01 0.00 -0.01 0.14 0.06 -0.18 0.01 0.00 -0.01 34 1 0.01 -0.01 0.01 0.12 -0.11 0.18 0.01 -0.01 0.01 91 92 93 A A A Frequencies -- 3132.4058 3142.6935 3145.4705 Red. masses -- 1.0890 1.0948 1.0883 Frc consts -- 6.2957 6.3709 6.3443 IR Inten -- 37.7587 37.1585 20.6855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.04 -0.06 -0.03 -0.01 -0.01 -0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 5 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.06 -0.02 8 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 9 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 10 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.00 0.00 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 0.01 0.00 13 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 8 -0.00 0.00 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 -0.00 0.05 -0.08 -0.03 17 1 0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.06 -0.09 -0.03 18 1 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.52 0.77 0.28 19 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 20 1 0.04 -0.04 -0.02 0.01 -0.01 -0.01 -0.10 0.11 0.05 21 1 0.02 0.00 0.02 0.01 0.00 0.01 -0.03 0.00 -0.02 22 1 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.01 0.03 23 1 0.02 0.01 -0.03 0.01 0.01 -0.01 0.00 0.00 -0.00 24 1 0.05 0.07 0.05 0.02 0.03 0.02 -0.01 -0.02 -0.01 25 1 0.06 0.03 -0.06 0.03 0.01 -0.03 -0.00 -0.00 0.00 26 1 0.09 0.13 0.08 0.09 0.13 0.08 -0.00 -0.00 -0.00 27 1 0.41 0.71 0.35 0.05 0.10 0.05 -0.00 -0.00 -0.00 28 6 -0.01 0.01 0.00 0.06 -0.06 -0.02 -0.00 0.00 0.00 29 1 0.08 -0.12 -0.05 -0.49 0.73 0.29 0.01 -0.01 -0.00 30 1 0.01 -0.01 0.02 -0.10 0.06 -0.16 0.00 -0.00 0.00 31 1 0.01 0.01 -0.02 -0.12 -0.07 0.14 0.00 0.00 -0.00 32 1 0.20 0.23 0.12 0.01 0.02 0.01 -0.00 -0.00 -0.00 33 1 0.04 0.02 -0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 0.04 -0.03 0.06 0.00 0.00 0.00 0.00 -0.00 0.00 94 95 96 A A A Frequencies -- 3165.1902 3166.7903 3189.2613 Red. masses -- 1.0949 1.0961 1.0865 Frc consts -- 6.4630 6.4763 6.5112 IR Inten -- 8.4925 22.8861 7.1799 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 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 8 6 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.04 -0.07 -0.02 9 6 -0.04 0.05 0.02 0.03 -0.05 -0.02 0.00 -0.01 -0.00 10 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.01 -0.06 -0.01 -0.01 -0.06 -0.01 -0.00 -0.00 -0.00 12 1 0.23 0.61 0.08 0.23 0.62 0.08 0.00 0.01 0.00 13 1 -0.02 0.04 0.15 -0.03 0.04 0.18 -0.00 0.00 0.00 14 1 -0.08 0.09 -0.10 -0.10 0.11 -0.11 -0.00 0.00 -0.00 15 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 1 0.39 -0.55 -0.22 -0.38 0.54 0.21 -0.06 0.09 0.04 17 1 -0.04 0.06 0.02 0.05 -0.08 -0.03 -0.49 0.80 0.29 18 1 0.03 -0.05 -0.02 -0.02 0.04 0.01 -0.06 0.10 0.03 19 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 21 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 22 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 24 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.05 0.03 25 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 27 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 30 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 ------------------- - 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 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Molecular mass: 192.15142 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1793.514974 7752.127520 9276.205541 X 0.999966 -0.007772 -0.002813 Y 0.007788 0.999954 0.005560 Z 0.002770 -0.005582 0.999981 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04829 0.01117 0.00934 Rotational constants (GHZ): 1.00626 0.23281 0.19456 Zero-point vibrational energy 785087.8 (Joules/Mol) 187.64049 (Kcal/Mol) Warning -- explicit consideration of 26 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.82 39.36 61.03 70.59 121.44 (Kelvin) 138.78 154.49 160.64 215.72 232.74 260.18 290.91 296.79 380.27 406.03 433.64 477.90 485.10 576.96 587.72 642.01 700.16 735.45 775.82 836.64 871.36 907.74 1099.63 1160.46 1207.51 1229.82 1258.87 1324.57 1336.25 1394.48 1401.47 1435.23 1440.72 1476.83 1484.21 1487.87 1521.86 1549.01 1556.45 1609.08 1625.09 1655.64 1713.64 1739.52 1790.50 1815.61 1863.17 1893.38 1913.49 1944.08 1970.22 2020.12 2023.68 2034.15 2071.59 2073.56 2087.51 2151.69 2161.25 2164.27 2166.40 2169.71 2181.32 2187.81 2191.69 2200.00 2210.68 2381.70 2430.85 2522.61 2555.85 4350.31 4357.46 4361.31 4364.88 4379.63 4388.70 4413.26 4420.25 4422.06 4445.05 4460.01 4470.20 4492.55 4499.67 4506.83 4521.64 4525.63 4554.00 4556.30 4588.64 Zero-point correction= 0.299024 (Hartree/Particle) Thermal correction to Energy= 0.316380 Thermal correction to Enthalpy= 0.317325 Thermal correction to Gibbs Free Energy= 0.251291 Sum of electronic and zero-point Energies= -582.321545 Sum of electronic and thermal Energies= -582.304189 Sum of electronic and thermal Enthalpies= -582.303244 Sum of electronic and thermal Free Energies= -582.369278 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 198.532 61.471 138.980 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.665 Rotational 0.889 2.981 33.222 Vibrational 196.754 55.509 64.093 Vibration 1 0.593 1.986 6.850 Vibration 2 0.593 1.984 6.013 Vibration 3 0.595 1.980 5.143 Vibration 4 0.595 1.978 4.855 Vibration 5 0.601 1.960 3.786 Vibration 6 0.603 1.952 3.525 Vibration 7 0.606 1.943 3.316 Vibration 8 0.607 1.940 3.240 Vibration 9 0.618 1.903 2.673 Vibration 10 0.622 1.889 2.529 Vibration 11 0.630 1.866 2.320 Vibration 12 0.639 1.837 2.113 Vibration 13 0.641 1.831 2.076 Vibration 14 0.671 1.738 1.633 Vibration 15 0.681 1.707 1.520 Vibration 16 0.693 1.671 1.409 Vibration 17 0.714 1.611 1.250 Vibration 18 0.718 1.601 1.226 Vibration 19 0.767 1.468 0.959 Vibration 20 0.773 1.452 0.932 Vibration 21 0.805 1.369 0.807 Vibration 22 0.843 1.280 0.692 Vibration 23 0.866 1.225 0.631 Vibration 24 0.894 1.163 0.567 Vibration 25 0.938 1.071 0.483 Vibration 26 0.964 1.020 0.440 Q Log10(Q) Ln(Q) Total Bot 0.259680-115 -115.585561 -266.145590 Total V=0 0.903400D+22 21.955880 50.555282 Vib (Bot) 0.610135-130 -130.214574 -299.830137 Vib (Bot) 1 0.115444D+02 1.062371 2.446199 Vib (Bot) 2 0.757010D+01 0.879101 2.024206 Vib (Bot) 3 0.487705D+01 0.688157 1.584541 Vib (Bot) 4 0.421411D+01 0.624705 1.438437 Vib (Bot) 5 0.243832D+01 0.387091 0.891311 Vib (Bot) 6 0.212913D+01 0.328203 0.755716 Vib (Bot) 7 0.190847D+01 0.280686 0.646303 Vib (Bot) 8 0.183374D+01 0.263338 0.606358 Vib (Bot) 9 0.135245D+01 0.131122 0.301919 Vib (Bot) 10 0.124910D+01 0.096597 0.222423 Vib (Bot) 11 0.111037D+01 0.045469 0.104695 Vib (Bot) 12 0.985316D+00 -0.006424 -0.014793 Vib (Bot) 13 0.964290D+00 -0.015792 -0.036363 Vib (Bot) 14 0.733334D+00 -0.134698 -0.310155 Vib (Bot) 15 0.680489D+00 -0.167179 -0.384944 Vib (Bot) 16 0.630488D+00 -0.200323 -0.461261 Vib (Bot) 17 0.561772D+00 -0.250440 -0.576659 Vib (Bot) 18 0.551720D+00 -0.258281 -0.594715 Vib (Bot) 19 0.444143D+00 -0.352477 -0.811608 Vib (Bot) 20 0.433604D+00 -0.362907 -0.835623 Vib (Bot) 21 0.385485D+00 -0.413993 -0.953253 Vib (Bot) 22 0.341720D+00 -0.466329 -1.073762 Vib (Bot) 23 0.318331D+00 -0.497121 -1.144664 Vib (Bot) 24 0.294035D+00 -0.531601 -1.224058 Vib (Bot) 25 0.261661D+00 -0.582261 -1.340706 Vib (Bot) 26 0.245124D+00 -0.610613 -1.405989 Vib (V=0) 0.212260D+08 7.326867 16.870735 Vib (V=0) 1 0.120552D+02 1.081175 2.489497 Vib (V=0) 2 0.808659D+01 0.907766 2.090207 Vib (V=0) 3 0.540262D+01 0.732604 1.686883 Vib (V=0) 4 0.474366D+01 0.676114 1.556810 Vib (V=0) 5 0.298906D+01 0.475535 1.094959 Vib (V=0) 6 0.268706D+01 0.429277 0.988446 Vib (V=0) 7 0.247288D+01 0.393203 0.905384 Vib (V=0) 8 0.240069D+01 0.380335 0.875754 Vib (V=0) 9 0.194192D+01 0.288231 0.663676 Vib (V=0) 10 0.184546D+01 0.266103 0.612726 Vib (V=0) 11 0.171775D+01 0.234961 0.541018 Vib (V=0) 12 0.160492D+01 0.205453 0.473074 Vib (V=0) 13 0.158621D+01 0.200361 0.461348 Vib (V=0) 14 0.138757D+01 0.142254 0.327553 Vib (V=0) 15 0.134443D+01 0.128539 0.295971 Vib (V=0) 16 0.130468D+01 0.115505 0.265960 Vib (V=0) 17 0.125206D+01 0.097624 0.224787 Vib (V=0) 18 0.124458D+01 0.095022 0.218796 Vib (V=0) 19 0.116878D+01 0.067732 0.155958 Vib (V=0) 20 0.116183D+01 0.065141 0.149992 Vib (V=0) 21 0.113135D+01 0.053596 0.123409 Vib (V=0) 22 0.110562D+01 0.043605 0.100404 Vib (V=0) 23 0.109273D+01 0.038515 0.088684 Vib (V=0) 24 0.108005D+01 0.033443 0.077006 Vib (V=0) 25 0.106433D+01 0.027076 0.062344 Vib (V=0) 26 0.105685D+01 0.024015 0.055296 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.104693D+09 8.019919 18.466547 Rotational 0.406531D+07 6.609094 15.218001 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001275 -0.000002431 0.000001446 2 6 -0.000000539 0.000003700 -0.000005650 3 6 0.000003020 -0.000000034 0.000001037 4 6 0.000002245 0.000000981 0.000000618 5 6 -0.000005708 -0.000004350 -0.000011920 6 6 0.000000909 0.000005997 0.000009775 7 6 -0.000000897 0.000005421 -0.000001015 8 6 -0.000009413 -0.000002136 -0.000002270 9 6 0.000001901 0.000002109 0.000003399 10 6 0.000001064 -0.000002796 -0.000001047 11 6 0.000000005 0.000004179 -0.000000265 12 1 0.000000647 -0.000000418 -0.000000187 13 1 0.000000424 -0.000000870 0.000000399 14 1 -0.000000129 -0.000000736 -0.000000435 15 8 0.000000636 0.000000069 0.000001321 16 1 0.000000312 0.000000398 -0.000000526 17 1 0.000001369 -0.000000635 -0.000001305 18 1 0.000000541 -0.000000541 0.000001212 19 6 0.000005524 -0.000009945 -0.000003835 20 1 -0.000000014 0.000000803 0.000002306 21 1 -0.000000637 0.000003232 0.000000686 22 1 -0.000003290 0.000002743 0.000001049 23 1 0.000001803 0.000002624 0.000002659 24 1 0.000001999 -0.000000304 0.000000848 25 1 -0.000000016 -0.000001677 0.000001434 26 1 0.000001434 -0.000000313 0.000000951 27 1 -0.000000754 0.000000363 -0.000000730 28 6 -0.000000828 -0.000003427 0.000002214 29 1 -0.000000465 -0.000000980 -0.000000631 30 1 0.000001349 0.000001020 0.000000042 31 1 -0.000000800 0.000001620 -0.000000913 32 1 0.000000237 -0.000000497 -0.000000156 33 1 -0.000000071 -0.000001873 -0.000000773 34 1 -0.000000582 -0.000001296 0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011920 RMS 0.000002853 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007560 RMS 0.000001528 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 --- 0.00082 0.00115 0.00136 0.00161 0.00233 Eigenvalues --- 0.00275 0.00283 0.00620 0.00786 0.01416 Eigenvalues --- 0.01623 0.01951 0.01997 0.02132 0.02522 Eigenvalues --- 0.02730 0.02902 0.03083 0.03613 0.04073 Eigenvalues --- 0.04395 0.04603 0.04639 0.05695 0.05789 Eigenvalues --- 0.05833 0.05848 0.05937 0.06106 0.06123 Eigenvalues --- 0.06261 0.07792 0.07899 0.10369 0.10954 Eigenvalues --- 0.11894 0.12390 0.12405 0.12507 0.12609 Eigenvalues --- 0.12741 0.12834 0.13165 0.13437 0.13667 Eigenvalues --- 0.14339 0.14564 0.14709 0.14803 0.14833 Eigenvalues --- 0.14940 0.15792 0.16501 0.17310 0.17535 Eigenvalues --- 0.18289 0.20130 0.20866 0.21294 0.21347 Eigenvalues --- 0.22181 0.25404 0.25735 0.26288 0.30179 Eigenvalues --- 0.30884 0.31761 0.31826 0.32340 0.32448 Eigenvalues --- 0.32765 0.32899 0.32936 0.33302 0.33422 Eigenvalues --- 0.33474 0.33613 0.33803 0.33992 0.34089 Eigenvalues --- 0.34482 0.34620 0.34677 0.34706 0.34887 Eigenvalues --- 0.35025 0.35167 0.35489 0.35640 0.36620 Eigenvalues --- 0.36843 0.36934 0.58192 0.59742 0.63235 Eigenvalues --- 0.81805 Angle between quadratic step and forces= 69.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00058210 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85506 -0.00000 0.00000 -0.00001 -0.00001 2.85506 R2 2.06815 0.00000 0.00000 0.00000 0.00000 2.06815 R3 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 R4 2.07724 -0.00000 0.00000 -0.00000 -0.00000 2.07724 R5 2.53652 0.00000 0.00000 0.00001 0.00001 2.53653 R6 2.85263 0.00000 0.00000 0.00000 0.00000 2.85263 R7 2.84350 0.00000 0.00000 0.00000 0.00000 2.84351 R8 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 R9 2.93790 -0.00000 0.00000 0.00000 0.00000 2.93790 R10 2.07709 -0.00000 0.00000 -0.00001 -0.00001 2.07708 R11 2.06887 -0.00000 0.00000 0.00000 0.00000 2.06887 R12 2.85784 0.00001 0.00000 0.00004 0.00004 2.85788 R13 2.07471 -0.00000 0.00000 -0.00002 -0.00002 2.07469 R14 2.06887 0.00000 0.00000 0.00001 0.00001 2.06887 R15 2.56117 -0.00000 0.00000 -0.00001 -0.00001 2.56116 R16 2.84746 -0.00000 0.00000 -0.00002 -0.00002 2.84744 R17 2.72907 -0.00000 0.00000 -0.00001 -0.00001 2.72906 R18 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R19 2.55532 0.00001 0.00000 0.00001 0.00001 2.55533 R20 2.05632 0.00000 0.00000 0.00000 0.00000 2.05633 R21 2.79803 0.00000 0.00000 0.00001 0.00001 2.79804 R22 2.05825 -0.00000 0.00000 -0.00000 -0.00000 2.05825 R23 2.87372 0.00000 0.00000 0.00000 0.00000 2.87372 R24 2.31570 -0.00000 0.00000 -0.00000 -0.00000 2.31570 R25 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R26 2.07433 -0.00000 0.00000 -0.00001 -0.00001 2.07433 R27 2.07432 0.00000 0.00000 0.00001 0.00001 2.07433 R28 2.06762 0.00000 0.00000 0.00001 0.00001 2.06763 R29 2.07600 0.00000 0.00000 0.00002 0.00002 2.07602 R30 2.07709 -0.00000 0.00000 -0.00001 -0.00001 2.07709 R31 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R32 2.07670 0.00000 0.00000 0.00001 0.00001 2.07671 R33 2.07671 -0.00000 0.00000 -0.00001 -0.00001 2.07670 A1 1.95393 -0.00000 0.00000 -0.00000 -0.00000 1.95392 A2 1.93923 0.00000 0.00000 -0.00001 -0.00001 1.93922 A3 1.93907 -0.00000 0.00000 0.00001 0.00001 1.93908 A4 1.88608 -0.00000 0.00000 -0.00001 -0.00001 1.88607 A5 1.88533 0.00000 0.00000 0.00000 0.00000 1.88533 A6 1.85634 -0.00000 0.00000 -0.00000 -0.00000 1.85634 A7 2.10556 0.00000 0.00000 0.00001 0.00001 2.10557 A8 1.99497 0.00000 0.00000 0.00001 0.00001 1.99498 A9 2.18265 -0.00000 0.00000 -0.00002 -0.00002 2.18263 A10 2.24640 -0.00000 0.00000 -0.00001 -0.00001 2.24639 A11 2.04494 -0.00000 0.00000 -0.00000 -0.00000 2.04493 A12 1.99177 0.00000 0.00000 0.00002 0.00002 1.99179 A13 1.95412 -0.00000 0.00000 0.00001 0.00001 1.95414 A14 1.90981 0.00000 0.00000 0.00002 0.00002 1.90983 A15 1.94555 0.00000 0.00000 0.00001 0.00001 1.94556 A16 1.88275 -0.00000 0.00000 -0.00001 -0.00001 1.88274 A17 1.91197 -0.00000 0.00000 -0.00003 -0.00003 1.91194 A18 1.85599 -0.00000 0.00000 -0.00001 -0.00001 1.85597 A19 1.97070 -0.00000 0.00000 -0.00005 -0.00005 1.97066 A20 1.89021 0.00000 0.00000 0.00002 0.00002 1.89022 A21 1.89632 0.00000 0.00000 0.00002 0.00002 1.89634 A22 1.90652 -0.00000 0.00000 0.00000 0.00000 1.90652 A23 1.93922 0.00000 0.00000 -0.00001 -0.00001 1.93921 A24 1.85679 0.00000 0.00000 0.00003 0.00003 1.85682 A25 2.16433 -0.00000 0.00000 -0.00004 -0.00004 2.16430 A26 2.01880 0.00000 0.00000 0.00002 0.00002 2.01881 A27 2.09985 -0.00000 0.00000 0.00002 0.00002 2.09987 A28 2.20622 -0.00000 0.00000 -0.00003 -0.00003 2.20619 A29 2.05610 0.00000 0.00000 0.00002 0.00002 2.05612 A30 2.02085 0.00000 0.00000 0.00001 0.00001 2.02087 A31 2.17533 -0.00000 0.00000 -0.00001 -0.00001 2.17532 A32 2.08096 0.00000 0.00000 0.00001 0.00001 2.08097 A33 2.02689 -0.00000 0.00000 -0.00000 -0.00000 2.02689 A34 2.11644 0.00000 0.00000 0.00001 0.00001 2.11645 A35 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A36 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06024 A37 2.03212 0.00000 0.00000 0.00000 0.00000 2.03213 A38 2.13524 0.00000 0.00000 0.00000 0.00000 2.13524 A39 2.11582 -0.00000 0.00000 -0.00000 -0.00000 2.11582 A40 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A41 1.92892 0.00000 0.00000 0.00005 0.00005 1.92898 A42 1.92894 -0.00000 0.00000 -0.00005 -0.00005 1.92889 A43 1.91168 -0.00000 0.00000 0.00003 0.00003 1.91171 A44 1.91168 -0.00000 0.00000 -0.00004 -0.00004 1.91165 A45 1.86553 -0.00000 0.00000 -0.00000 -0.00000 1.86553 A46 1.95691 0.00000 0.00000 0.00000 0.00000 1.95692 A47 1.94236 -0.00000 0.00000 -0.00003 -0.00003 1.94233 A48 1.93148 0.00001 0.00000 0.00006 0.00006 1.93154 A49 1.88605 -0.00000 0.00000 -0.00003 -0.00003 1.88602 A50 1.88851 -0.00000 0.00000 0.00001 0.00001 1.88853 A51 1.85458 -0.00000 0.00000 -0.00002 -0.00002 1.85456 A52 1.98109 0.00000 0.00000 -0.00000 -0.00000 1.98109 A53 1.93091 -0.00000 0.00000 -0.00001 -0.00001 1.93090 A54 1.92965 0.00000 0.00000 0.00001 0.00001 1.92966 A55 1.88044 0.00000 0.00000 -0.00000 -0.00000 1.88044 A56 1.88126 -0.00000 0.00000 0.00000 0.00000 1.88127 A57 1.85520 -0.00000 0.00000 -0.00000 -0.00000 1.85520 D1 0.00441 -0.00000 0.00000 -0.00040 -0.00040 0.00401 D2 3.14121 -0.00000 0.00000 -0.00038 -0.00038 3.14083 D3 2.11501 -0.00000 0.00000 -0.00041 -0.00041 2.11461 D4 -1.03137 -0.00000 0.00000 -0.00040 -0.00040 -1.03176 D5 -2.10512 -0.00000 0.00000 -0.00041 -0.00041 -2.10553 D6 1.03168 -0.00000 0.00000 -0.00039 -0.00039 1.03129 D7 -3.13624 0.00000 0.00000 0.00010 0.00010 -3.13614 D8 -0.00872 0.00000 0.00000 0.00003 0.00003 -0.00869 D9 0.01069 0.00000 0.00000 0.00009 0.00009 0.01077 D10 3.13821 -0.00000 0.00000 0.00002 0.00002 3.13822 D11 3.13218 -0.00000 0.00000 -0.00087 -0.00087 3.13130 D12 -1.03470 -0.00000 0.00000 -0.00088 -0.00088 -1.03558 D13 1.01572 -0.00000 0.00000 -0.00088 -0.00088 1.01484 D14 -0.01445 -0.00000 0.00000 -0.00086 -0.00086 -0.01531 D15 2.10186 -0.00000 0.00000 -0.00087 -0.00087 2.10099 D16 -2.13090 -0.00000 0.00000 -0.00087 -0.00087 -2.13177 D17 2.02595 -0.00000 0.00000 -0.00049 -0.00049 2.02546 D18 -2.17077 -0.00000 0.00000 -0.00048 -0.00048 -2.17125 D19 -0.12280 -0.00000 0.00000 -0.00048 -0.00048 -0.12328 D20 -1.10192 -0.00000 0.00000 -0.00043 -0.00043 -1.10235 D21 0.98455 -0.00000 0.00000 -0.00042 -0.00042 0.98413 D22 3.03252 0.00000 0.00000 -0.00041 -0.00041 3.03210 D23 3.13570 0.00000 0.00000 0.00017 0.00017 3.13587 D24 -1.03390 -0.00000 0.00000 0.00015 0.00015 -1.03375 D25 0.97613 0.00000 0.00000 0.00020 0.00020 0.97633 D26 1.03341 -0.00000 0.00000 0.00014 0.00014 1.03355 D27 -3.13619 -0.00000 0.00000 0.00013 0.00013 -3.13606 D28 -1.12616 0.00000 0.00000 0.00018 0.00018 -1.12598 D29 -0.97987 0.00000 0.00000 0.00018 0.00018 -0.97970 D30 1.13371 -0.00000 0.00000 0.00016 0.00016 1.13387 D31 -3.13944 0.00000 0.00000 0.00021 0.00021 -3.13923 D32 -1.66482 0.00000 0.00000 0.00068 0.00068 -1.66414 D33 1.45506 0.00000 0.00000 0.00060 0.00060 1.45566 D34 2.51407 0.00000 0.00000 0.00069 0.00069 2.51476 D35 -0.64924 0.00000 0.00000 0.00061 0.00061 -0.64863 D36 0.47091 0.00000 0.00000 0.00066 0.00066 0.47157 D37 -2.69240 0.00000 0.00000 0.00058 0.00058 -2.69182 D38 -0.01911 -0.00000 0.00000 -0.00006 -0.00006 -0.01917 D39 3.11742 0.00000 0.00000 -0.00003 -0.00003 3.11739 D40 -3.13803 -0.00000 0.00000 0.00002 0.00002 -3.13801 D41 -0.00150 -0.00000 0.00000 0.00005 0.00005 -0.00145 D42 -3.07401 -0.00000 0.00000 -0.00039 -0.00039 -3.07440 D43 -0.95915 -0.00000 0.00000 -0.00045 -0.00045 -0.95960 D44 1.09883 -0.00000 0.00000 -0.00045 -0.00045 1.09837 D45 0.04673 0.00000 0.00000 -0.00047 -0.00047 0.04626 D46 2.16159 -0.00000 0.00000 -0.00052 -0.00052 2.16107 D47 -2.06362 -0.00000 0.00000 -0.00053 -0.00053 -2.06415 D48 3.11829 -0.00000 0.00000 -0.00012 -0.00012 3.11817 D49 -0.02004 -0.00000 0.00000 -0.00011 -0.00011 -0.02015 D50 -0.01833 -0.00000 0.00000 -0.00015 -0.00015 -0.01847 D51 3.12652 -0.00000 0.00000 -0.00013 -0.00013 3.12639 D52 3.14122 0.00000 0.00000 0.00001 0.00001 3.14124 D53 -0.00114 0.00000 0.00000 0.00001 0.00001 -0.00113 D54 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00353 D55 3.13729 -0.00000 0.00000 -0.00001 -0.00001 3.13728 D56 -3.13819 -0.00000 0.00000 0.00001 0.00001 -3.13818 D57 0.00332 0.00000 0.00000 -0.00001 -0.00001 0.00331 D58 0.00415 -0.00000 0.00000 0.00002 0.00002 0.00417 D59 -3.13752 0.00000 0.00000 -0.00000 -0.00000 -3.13752 D60 3.14143 0.00000 0.00000 0.00050 0.00050 -3.14125 D61 -1.03092 0.00000 0.00000 0.00058 0.00058 -1.03035 D62 1.03059 0.00000 0.00000 0.00058 0.00058 1.03116 D63 -0.00008 -0.00000 0.00000 0.00052 0.00052 0.00044 D64 2.11075 0.00000 0.00000 0.00060 0.00060 2.11135 D65 -2.11093 0.00000 0.00000 0.00060 0.00060 -2.11033 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002251 0.001800 NO RMS Displacement 0.000582 0.001200 YES Predicted change in Energy=-1.175744D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5108 -DE/DX = 0.0 ! ! R2 R(1,32) 1.0944 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0993 -DE/DX = 0.0 ! ! R4 R(1,34) 1.0992 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R6 R(2,28) 1.5095 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5047 -DE/DX = 0.0 ! ! R8 R(3,27) 1.0918 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5547 -DE/DX = 0.0 ! ! R10 R(4,25) 1.0991 -DE/DX = 0.0 ! ! R11 R(4,26) 1.0948 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R13 R(5,23) 1.0979 -DE/DX = 0.0 ! ! R14 R(5,24) 1.0948 -DE/DX = 0.0 ! ! R15 R(6,7) 1.3553 -DE/DX = 0.0 ! ! R16 R(6,19) 1.5068 -DE/DX = 0.0 ! ! R17 R(7,8) 1.4442 -DE/DX = 0.0 ! ! R18 R(7,18) 1.0905 -DE/DX = 0.0 ! ! R19 R(8,9) 1.3522 -DE/DX = 0.0 ! ! R20 R(8,17) 1.0882 -DE/DX = 0.0 ! ! R21 R(9,10) 1.4807 -DE/DX = 0.0 ! ! R22 R(9,16) 1.0892 -DE/DX = 0.0 ! ! R23 R(10,11) 1.5207 -DE/DX = 0.0 ! ! R24 R(10,15) 1.2254 -DE/DX = 0.0 ! ! R25 R(11,12) 1.0916 -DE/DX = 0.0 ! ! R26 R(11,13) 1.0977 -DE/DX = 0.0 ! ! R27 R(11,14) 1.0977 -DE/DX = 0.0 ! ! R28 R(19,20) 1.0941 -DE/DX = 0.0 ! ! R29 R(19,21) 1.0986 -DE/DX = 0.0 ! ! R30 R(19,22) 1.0991 -DE/DX = 0.0 ! ! R31 R(28,29) 1.0925 -DE/DX = 0.0 ! ! R32 R(28,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(28,31) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,32) 111.9516 -DE/DX = 0.0 ! ! A2 A(2,1,33) 111.1092 -DE/DX = 0.0 ! ! A3 A(2,1,34) 111.1011 -DE/DX = 0.0 ! ! A4 A(32,1,33) 108.0641 -DE/DX = 0.0 ! ! A5 A(32,1,34) 108.0214 -DE/DX = 0.0 ! ! A6 A(33,1,34) 106.3603 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.6401 -DE/DX = 0.0 ! ! A8 A(1,2,28) 114.3037 -DE/DX = 0.0 ! ! A9 A(3,2,28) 125.0555 -DE/DX = 0.0 ! ! A10 A(2,3,4) 128.7084 -DE/DX = 0.0 ! ! A11 A(2,3,27) 117.1661 -DE/DX = 0.0 ! ! A12 A(4,3,27) 114.1212 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9638 -DE/DX = 0.0 ! ! A14 A(3,4,25) 109.4252 -DE/DX = 0.0 ! ! A15 A(3,4,26) 111.4726 -DE/DX = 0.0 ! ! A16 A(5,4,25) 107.8733 -DE/DX = 0.0 ! ! A17 A(5,4,26) 109.5464 -DE/DX = 0.0 ! ! A18 A(25,4,26) 106.3393 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.9103 -DE/DX = 0.0 ! ! A20 A(4,5,23) 108.3018 -DE/DX = 0.0 ! ! A21 A(4,5,24) 108.6524 -DE/DX = 0.0 ! ! A22 A(6,5,23) 109.2356 -DE/DX = 0.0 ! ! A23 A(6,5,24) 111.1085 -DE/DX = 0.0 ! ! A24 A(23,5,24) 106.388 -DE/DX = 0.0 ! ! A25 A(5,6,7) 124.0051 -DE/DX = 0.0 ! ! A26 A(5,6,19) 115.6695 -DE/DX = 0.0 ! ! A27 A(7,6,19) 120.3136 -DE/DX = 0.0 ! ! A28 A(6,7,8) 126.4051 -DE/DX = 0.0 ! ! A29 A(6,7,18) 117.8072 -DE/DX = 0.0 ! ! A30 A(8,7,18) 115.7871 -DE/DX = 0.0 ! ! A31 A(7,8,9) 124.6367 -DE/DX = 0.0 ! ! A32 A(7,8,17) 119.2311 -DE/DX = 0.0 ! ! A33 A(9,8,17) 116.132 -DE/DX = 0.0 ! ! A34 A(8,9,10) 121.2637 -DE/DX = 0.0 ! ! A35 A(8,9,16) 120.6931 -DE/DX = 0.0 ! ! A36 A(10,9,16) 118.0431 -DE/DX = 0.0 ! ! A37 A(9,10,11) 116.4324 -DE/DX = 0.0 ! ! A38 A(9,10,15) 122.34 -DE/DX = 0.0 ! ! A39 A(11,10,15) 121.2275 -DE/DX = 0.0 ! ! A40 A(10,11,12) 109.8024 -DE/DX = 0.0 ! ! A41 A(10,11,13) 110.5224 -DE/DX = 0.0 ! ! A42 A(10,11,14) 110.5171 -DE/DX = 0.0 ! ! A43 A(12,11,13) 109.533 -DE/DX = 0.0 ! ! A44 A(12,11,14) 109.5294 -DE/DX = 0.0 ! ! A45 A(13,11,14) 106.8868 -DE/DX = 0.0 ! ! A46 A(6,19,20) 112.1231 -DE/DX = 0.0 ! ! A47 A(6,19,21) 111.2874 -DE/DX = 0.0 ! ! A48 A(6,19,22) 110.6689 -DE/DX = 0.0 ! ! A49 A(20,19,21) 108.061 -DE/DX = 0.0 ! ! A50 A(20,19,22) 108.2047 -DE/DX = 0.0 ! ! A51 A(21,19,22) 106.2586 -DE/DX = 0.0 ! ! A52 A(2,28,29) 113.508 -DE/DX = 0.0 ! ! A53 A(2,28,30) 110.6325 -DE/DX = 0.0 ! ! A54 A(2,28,31) 110.5615 -DE/DX = 0.0 ! ! A55 A(29,28,30) 107.7411 -DE/DX = 0.0 ! ! A56 A(29,28,31) 107.7886 -DE/DX = 0.0 ! ! A57 A(30,28,31) 106.2949 -DE/DX = 0.0 ! ! D1 D(32,1,2,3) 0.2298 -DE/DX = 0.0 ! ! D2 D(32,1,2,28) 179.9562 -DE/DX = 0.0 ! ! D3 D(33,1,2,3) 121.158 -DE/DX = 0.0 ! ! D4 D(33,1,2,28) -59.1156 -DE/DX = 0.0 ! ! D5 D(34,1,2,3) -120.6379 -DE/DX = 0.0 ! ! D6 D(34,1,2,28) 59.0885 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.6873 -DE/DX = 0.0 ! ! D8 D(1,2,3,27) -0.4978 -DE/DX = 0.0 ! ! D9 D(28,2,3,4) 0.6172 -DE/DX = 0.0 ! ! D10 D(28,2,3,27) 179.8068 -DE/DX = 0.0 ! ! D11 D(1,2,28,29) 179.4104 -DE/DX = 0.0 ! ! D12 D(1,2,28,30) -59.3345 -DE/DX = 0.0 ! ! D13 D(1,2,28,31) 58.146 -DE/DX = 0.0 ! ! D14 D(3,2,28,29) -0.8771 -DE/DX = 0.0 ! ! D15 D(3,2,28,30) 120.378 -DE/DX = 0.0 ! ! D16 D(3,2,28,31) -122.1415 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 116.0501 -DE/DX = 0.0 ! ! D18 D(2,3,4,25) -124.4035 -DE/DX = 0.0 ! ! D19 D(2,3,4,26) -7.0633 -DE/DX = 0.0 ! ! D20 D(27,3,4,5) -63.16 -DE/DX = 0.0 ! ! D21 D(27,3,4,25) 56.3865 -DE/DX = 0.0 ! ! D22 D(27,3,4,26) 173.7267 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 179.6719 -DE/DX = 0.0 ! ! D24 D(3,4,5,23) -59.2296 -DE/DX = 0.0 ! ! D25 D(3,4,5,24) 55.9397 -DE/DX = 0.0 ! ! D26 D(25,4,5,6) 59.2183 -DE/DX = 0.0 ! ! D27 D(25,4,5,23) -179.6833 -DE/DX = 0.0 ! ! D28 D(25,4,5,24) -64.5139 -DE/DX = 0.0 ! ! D29 D(26,4,5,6) -56.1324 -DE/DX = 0.0 ! ! D30 D(26,4,5,23) 64.9661 -DE/DX = 0.0 ! ! D31 D(26,4,5,24) -179.8645 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -95.3482 -DE/DX = 0.0 ! ! D33 D(4,5,6,19) 83.4031 -DE/DX = 0.0 ! ! D34 D(23,5,6,7) 144.0849 -DE/DX = 0.0 ! ! D35 D(23,5,6,19) -37.1638 -DE/DX = 0.0 ! ! D36 D(24,5,6,7) 27.0188 -DE/DX = 0.0 ! ! D37 D(24,5,6,19) -154.2299 -DE/DX = 0.0 ! ! D38 D(5,6,7,8) -1.0984 -DE/DX = 0.0 ! ! D39 D(5,6,7,18) 178.6132 -DE/DX = 0.0 ! ! D40 D(19,6,7,8) -179.7947 -DE/DX = 0.0 ! ! D41 D(19,6,7,18) -0.0831 -DE/DX = 0.0 ! ! D42 D(5,6,19,20) -176.1503 -DE/DX = 0.0 ! ! D43 D(5,6,19,21) -54.9808 -DE/DX = 0.0 ! ! D44 D(5,6,19,22) 62.9322 -DE/DX = 0.0 ! ! D45 D(7,6,19,20) 2.6507 -DE/DX = 0.0 ! ! D46 D(7,6,19,21) 123.8201 -DE/DX = 0.0 ! ! D47 D(7,6,19,22) -118.2668 -DE/DX = 0.0 ! ! D48 D(6,7,8,9) 178.6582 -DE/DX = 0.0 ! ! D49 D(6,7,8,17) -1.1545 -DE/DX = 0.0 ! ! D50 D(18,7,8,9) -1.0585 -DE/DX = 0.0 ! ! D51 D(18,7,8,17) 179.1288 -DE/DX = 0.0 ! ! D52 D(7,8,9,10) 179.9798 -DE/DX = 0.0 ! ! D53 D(7,8,9,16) -0.0649 -DE/DX = 0.0 ! ! D54 D(17,8,9,10) -0.2023 -DE/DX = 0.0 ! ! D55 D(17,8,9,16) 179.7531 -DE/DX = 0.0 ! ! D56 D(8,9,10,11) -179.8044 -DE/DX = 0.0 ! ! D57 D(8,9,10,15) 0.1897 -DE/DX = 0.0 ! ! D58 D(16,9,10,11) 0.2391 -DE/DX = 0.0 ! ! D59 D(16,9,10,15) -179.7668 -DE/DX = 0.0 ! ! D60 D(9,10,11,12) -179.9806 -DE/DX = 0.0 ! ! D61 D(9,10,11,13) -59.0346 -DE/DX = 0.0 ! ! D62 D(9,10,11,14) 59.0813 -DE/DX = 0.0 ! ! D63 D(15,10,11,12) 0.0252 -DE/DX = 0.0 ! ! D64 D(15,10,11,13) 120.9712 -DE/DX = 0.0 ! ! D65 D(15,10,11,14) -120.9129 -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 0.134251D+01 0.341231D+01 0.113822D+02 x -0.103261D+01 -0.262463D+01 -0.875481D+01 y 0.127667D+00 0.324496D+00 0.108240D+01 z 0.848379D+00 0.215636D+01 0.719286D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.161399D+03 0.239169D+02 0.266111D+02 aniso 0.144308D+03 0.213843D+02 0.237932D+02 xx 0.240887D+03 0.356957D+02 0.397169D+02 yx -0.152225D+02 -0.225575D+01 -0.250986D+01 yy 0.900804D+02 0.133485D+02 0.148522D+02 zx 0.296724D+02 0.439700D+01 0.489232D+01 zy -0.968194D+01 -0.143472D+01 -0.159634D+01 zz 0.153231D+03 0.227064D+02 0.252643D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.21825192 -0.12524388 0.17790781 6 2.07929200 -0.18031946 1.87190992 6 4.34600996 -0.85421557 0.95441146 6 6.83362169 -1.03856799 2.31943858 6 7.85327212 -3.79322593 2.37812856 6 10.36156946 -4.02266218 3.72832583 6 12.63286904 -3.99775494 2.54504030 6 13.05650950 -3.79665874 -0.14343656 6 15.35885931 -3.72964998 -1.24994154 6 15.62978536 -3.52157354 -4.02704102 6 18.31471676 -3.47241267 -5.05026654 1 18.27608927 -3.31609644 -7.10678128 1 19.36754958 -1.87287362 -4.25284796 1 19.33241498 -5.19563958 -4.50474712 8 13.80252798 -3.39465557 -5.44389736 1 17.07318616 -3.82654048 -0.11499585 1 11.43976571 -3.68268886 -1.40898498 1 14.32608685 -4.13302373 3.71169674 6 10.22080982 -4.23534553 6.56433886 1 12.09506794 -4.26632937 7.43683519 1 9.15403747 -2.65560342 7.38665178 1 9.21737673 -5.96679566 7.12067819 1 6.45091275 -4.98676423 3.33377718 1 7.98647220 -4.49097711 0.43503702 1 8.24191870 0.14200807 1.35132501 1 6.69321129 -0.31110673 4.25109612 1 4.43957277 -1.36747962 -1.04180794 6 1.56544081 0.58199334 4.57234095 1 3.23914871 0.51654598 5.77918744 1 0.80049535 2.51089431 4.65529858 1 0.12530458 -0.65279941 5.41732631 1 0.23594314 -0.68879651 -1.75945549 1 -1.70136860 -1.39508430 0.88721766 1 -1.05557026 1.77471750 0.11495349 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.134251D+01 0.341231D+01 0.113822D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.134251D+01 0.341231D+01 0.113822D+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 0.161399D+03 0.239169D+02 0.266111D+02 aniso 0.144308D+03 0.213843D+02 0.237932D+02 xx 0.216286D+03 0.320503D+02 0.356608D+02 yx -0.181314D+02 -0.268679D+01 -0.298946D+01 yy 0.911757D+02 0.135108D+02 0.150328D+02 zx -0.502308D+02 -0.744344D+01 -0.828195D+01 zy -0.401180D+00 -0.594488D-01 -0.661457D-01 zz 0.176736D+03 0.261896D+02 0.291398D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C13H20O1\ZDANOVSKAIA\22-Aug- 2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\c-t pseudoionone C13H20O\\0,1\C,-0.1490081159,-0.0621326805,-0 .0230376649\C,-0.0647630866,0.04862346,1.4813745144\C,1.0573492848,-0. 2984197317,2.1310777309\C,1.3365460828,-0.2677416692,3.6093462312\C,1. 5912906639,-1.6902287402,4.1826158167\C,1.8824323238,-1.6835314638,5.6 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HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 1 hours 11 minutes 40.3 seconds. Elapsed time: 0 days 0 hours 5 minutes 59.0 seconds. File lengths (MBytes): RWF= 242 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 22 23:01:57 2020.