Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513764/Gau-14316.inp" -scrdir="/scratch/webmo-13362/513764/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 14317. 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; ------------------------ t-c 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 1.5104 B2 1.34286 B3 1.50439 B4 1.55802 B5 1.51194 B6 1.35378 B7 1.44904 B8 1.34976 B9 1.48887 B10 1.51829 B11 1.09185 B12 1.09839 B13 1.09798 B14 1.22328 B15 1.08912 B16 1.08781 B17 1.09058 B18 1.50713 B19 1.09143 B20 1.09773 B21 1.09949 B22 1.09946 B23 1.09684 B24 1.09896 B25 1.09472 B26 1.09201 B27 1.50939 B28 1.09268 B29 1.0995 B30 1.09929 B31 1.09476 B32 1.09981 B33 1.09967 A1 120.68083 A2 128.48263 A3 111.98049 A4 113.44064 A5 119.85623 A6 127.00445 A7 124.35409 A8 120.85638 A9 116.38979 A10 109.94963 A11 110.28665 A12 110.50643 A13 122.1699 A14 121.25073 A15 119.41277 A16 117.76052 A17 115.82096 A18 113.47103 A19 111.09843 A20 109.90795 A21 107.96546 A22 108.4697 A23 109.33771 A24 111.39583 A25 117.12382 A26 114.47663 A27 113.43782 A28 110.6569 A29 110.52871 A30 111.94886 A31 111.0884 A32 111.12614 D1 -179.09104 D2 107.73833 D3 176.56548 D4 -105.80439 D5 178.58116 D6 179.99802 D7 0. D8 179.84595 D9 179.16407 D10 -59.91919 D11 57.89994 D12 -0.0382 D13 179.99435 D14 -0.14601 D15 -1.32335 D16 74.19071 D17 -176.25849 D18 -54.59264 D19 62.80531 D20 -61.15046 D21 54.25642 D22 -132.78746 D23 -15.43522 D24 -0.76724 D25 179.77959 D26 -179.55513 D27 -58.12697 D28 59.30426 D29 0.0863 D30 120.99907 D31 -120.86413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5104 estimate D2E/DX2 ! ! R2 R(1,32) 1.0948 estimate D2E/DX2 ! ! R3 R(1,33) 1.0998 estimate D2E/DX2 ! ! R4 R(1,34) 1.0997 estimate D2E/DX2 ! ! R5 R(2,3) 1.3429 estimate D2E/DX2 ! ! R6 R(2,28) 1.5094 estimate D2E/DX2 ! ! R7 R(3,4) 1.5044 estimate D2E/DX2 ! ! R8 R(3,27) 1.092 estimate D2E/DX2 ! ! R9 R(4,5) 1.558 estimate D2E/DX2 ! ! R10 R(4,25) 1.099 estimate D2E/DX2 ! ! R11 R(4,26) 1.0947 estimate D2E/DX2 ! ! R12 R(5,6) 1.5119 estimate D2E/DX2 ! ! R13 R(5,23) 1.0995 estimate D2E/DX2 ! ! R14 R(5,24) 1.0968 estimate D2E/DX2 ! ! R15 R(6,7) 1.3538 estimate D2E/DX2 ! ! R16 R(6,19) 1.5071 estimate D2E/DX2 ! ! R17 R(7,8) 1.449 estimate D2E/DX2 ! ! R18 R(7,18) 1.0906 estimate D2E/DX2 ! ! R19 R(8,9) 1.3498 estimate D2E/DX2 ! ! R20 R(8,17) 1.0878 estimate D2E/DX2 ! ! R21 R(9,10) 1.4889 estimate D2E/DX2 ! ! R22 R(9,16) 1.0891 estimate D2E/DX2 ! ! R23 R(10,11) 1.5183 estimate D2E/DX2 ! ! R24 R(10,15) 1.2233 estimate D2E/DX2 ! ! R25 R(11,12) 1.0919 estimate D2E/DX2 ! ! R26 R(11,13) 1.0984 estimate D2E/DX2 ! ! R27 R(11,14) 1.098 estimate D2E/DX2 ! ! R28 R(19,20) 1.0914 estimate D2E/DX2 ! ! R29 R(19,21) 1.0977 estimate D2E/DX2 ! ! R30 R(19,22) 1.0995 estimate D2E/DX2 ! ! R31 R(28,29) 1.0927 estimate D2E/DX2 ! ! R32 R(28,30) 1.0995 estimate D2E/DX2 ! ! R33 R(28,31) 1.0993 estimate D2E/DX2 ! ! A1 A(2,1,32) 111.9489 estimate D2E/DX2 ! ! A2 A(2,1,33) 111.0884 estimate D2E/DX2 ! ! A3 A(2,1,34) 111.1261 estimate D2E/DX2 ! ! A4 A(32,1,33) 108.0649 estimate D2E/DX2 ! ! A5 A(32,1,34) 108.0737 estimate D2E/DX2 ! ! A6 A(33,1,34) 106.3044 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.6808 estimate D2E/DX2 ! ! A8 A(1,2,28) 114.4766 estimate D2E/DX2 ! ! A9 A(3,2,28) 124.8421 estimate D2E/DX2 ! ! A10 A(2,3,4) 128.4826 estimate D2E/DX2 ! ! A11 A(2,3,27) 117.1238 estimate D2E/DX2 ! ! A12 A(4,3,27) 114.3748 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.9805 estimate D2E/DX2 ! ! A14 A(3,4,25) 109.3377 estimate D2E/DX2 ! ! A15 A(3,4,26) 111.3958 estimate D2E/DX2 ! ! A16 A(5,4,25) 107.8535 estimate D2E/DX2 ! ! A17 A(5,4,26) 109.6266 estimate D2E/DX2 ! ! A18 A(25,4,26) 106.4309 estimate D2E/DX2 ! ! A19 A(4,5,6) 113.4406 estimate D2E/DX2 ! ! A20 A(4,5,23) 107.9655 estimate D2E/DX2 ! ! A21 A(4,5,24) 108.4697 estimate D2E/DX2 ! ! A22 A(6,5,23) 110.087 estimate D2E/DX2 ! ! A23 A(6,5,24) 109.8217 estimate D2E/DX2 ! ! A24 A(23,5,24) 106.8212 estimate D2E/DX2 ! ! A25 A(5,6,7) 119.8562 estimate D2E/DX2 ! ! A26 A(5,6,19) 115.821 estimate D2E/DX2 ! ! A27 A(7,6,19) 124.3228 estimate D2E/DX2 ! ! A28 A(6,7,8) 127.0045 estimate D2E/DX2 ! ! A29 A(6,7,18) 117.7605 estimate D2E/DX2 ! ! A30 A(8,7,18) 115.235 estimate D2E/DX2 ! ! A31 A(7,8,9) 124.3541 estimate D2E/DX2 ! ! A32 A(7,8,17) 119.4128 estimate D2E/DX2 ! ! A33 A(9,8,17) 116.233 estimate D2E/DX2 ! ! A34 A(8,9,10) 120.8564 estimate D2E/DX2 ! ! A35 A(8,9,16) 121.2507 estimate D2E/DX2 ! ! A36 A(10,9,16) 117.8929 estimate D2E/DX2 ! ! A37 A(9,10,11) 116.3898 estimate D2E/DX2 ! ! A38 A(9,10,15) 122.1699 estimate D2E/DX2 ! ! A39 A(11,10,15) 121.4402 estimate D2E/DX2 ! ! A40 A(10,11,12) 109.9496 estimate D2E/DX2 ! ! A41 A(10,11,13) 110.2866 estimate D2E/DX2 ! ! A42 A(10,11,14) 110.5064 estimate D2E/DX2 ! ! A43 A(12,11,13) 109.5546 estimate D2E/DX2 ! ! A44 A(12,11,14) 109.7188 estimate D2E/DX2 ! ! A45 A(13,11,14) 106.7704 estimate D2E/DX2 ! ! A46 A(6,19,20) 113.471 estimate D2E/DX2 ! ! A47 A(6,19,21) 111.0984 estimate D2E/DX2 ! ! A48 A(6,19,22) 109.9079 estimate D2E/DX2 ! ! A49 A(20,19,21) 107.811 estimate D2E/DX2 ! ! A50 A(20,19,22) 107.9236 estimate D2E/DX2 ! ! A51 A(21,19,22) 106.3253 estimate D2E/DX2 ! ! A52 A(2,28,29) 113.4378 estimate D2E/DX2 ! ! A53 A(2,28,30) 110.6569 estimate D2E/DX2 ! ! A54 A(2,28,31) 110.5287 estimate D2E/DX2 ! ! A55 A(29,28,30) 107.8987 estimate D2E/DX2 ! ! A56 A(29,28,31) 107.7497 estimate D2E/DX2 ! ! A57 A(30,28,31) 106.2592 estimate D2E/DX2 ! ! D1 D(32,1,2,3) 0.0863 estimate D2E/DX2 ! ! D2 D(32,1,2,28) 179.8659 estimate D2E/DX2 ! ! D3 D(33,1,2,3) 120.9991 estimate D2E/DX2 ! ! D4 D(33,1,2,28) -59.2213 estimate D2E/DX2 ! ! D5 D(34,1,2,3) -120.8641 estimate D2E/DX2 ! ! D6 D(34,1,2,28) 58.9155 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -179.091 estimate D2E/DX2 ! ! D8 D(1,2,3,27) -0.7672 estimate D2E/DX2 ! ! D9 D(28,2,3,4) 1.1534 estimate D2E/DX2 ! ! D10 D(28,2,3,27) 179.4772 estimate D2E/DX2 ! ! D11 D(1,2,28,29) -179.5551 estimate D2E/DX2 ! ! D12 D(1,2,28,30) -58.127 estimate D2E/DX2 ! ! D13 D(1,2,28,31) 59.3043 estimate D2E/DX2 ! ! D14 D(3,2,28,29) 0.2139 estimate D2E/DX2 ! ! D15 D(3,2,28,30) 121.6421 estimate D2E/DX2 ! ! D16 D(3,2,28,31) -120.9267 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 107.7383 estimate D2E/DX2 ! ! D18 D(2,3,4,25) -132.7875 estimate D2E/DX2 ! ! D19 D(2,3,4,26) -15.4352 estimate D2E/DX2 ! ! D20 D(27,3,4,5) -70.6238 estimate D2E/DX2 ! ! D21 D(27,3,4,25) 48.8504 estimate D2E/DX2 ! ! D22 D(27,3,4,26) 166.2026 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 176.5655 estimate D2E/DX2 ! ! D24 D(3,4,5,23) -61.1505 estimate D2E/DX2 ! ! D25 D(3,4,5,24) 54.2564 estimate D2E/DX2 ! ! D26 D(25,4,5,6) 56.2231 estimate D2E/DX2 ! ! D27 D(25,4,5,23) 178.5072 estimate D2E/DX2 ! ! D28 D(25,4,5,24) -66.0859 estimate D2E/DX2 ! ! D29 D(26,4,5,6) -59.2674 estimate D2E/DX2 ! ! D30 D(26,4,5,23) 63.0167 estimate D2E/DX2 ! ! D31 D(26,4,5,24) 178.4236 estimate D2E/DX2 ! ! D32 D(4,5,6,7) -105.8044 estimate D2E/DX2 ! ! D33 D(4,5,6,19) 74.1907 estimate D2E/DX2 ! ! D34 D(23,5,6,7) 133.0966 estimate D2E/DX2 ! ! D35 D(23,5,6,19) -46.9083 estimate D2E/DX2 ! ! D36 D(24,5,6,7) 15.7515 estimate D2E/DX2 ! ! D37 D(24,5,6,19) -164.2534 estimate D2E/DX2 ! ! D38 D(5,6,7,8) 178.5812 estimate D2E/DX2 ! ! D39 D(5,6,7,18) -1.3234 estimate D2E/DX2 ! ! D40 D(19,6,7,8) -1.4135 estimate D2E/DX2 ! ! D41 D(19,6,7,18) 178.682 estimate D2E/DX2 ! ! D42 D(5,6,19,20) -176.2585 estimate D2E/DX2 ! ! D43 D(5,6,19,21) -54.5926 estimate D2E/DX2 ! ! D44 D(5,6,19,22) 62.8053 estimate D2E/DX2 ! ! D45 D(7,6,19,20) 3.7364 estimate D2E/DX2 ! ! D46 D(7,6,19,21) 125.4022 estimate D2E/DX2 ! ! D47 D(7,6,19,22) -117.1998 estimate D2E/DX2 ! ! D48 D(6,7,8,9) 179.998 estimate D2E/DX2 ! ! D49 D(6,7,8,17) -0.146 estimate D2E/DX2 ! ! D50 D(18,7,8,9) -0.0954 estimate D2E/DX2 ! ! D51 D(18,7,8,17) 179.7606 estimate D2E/DX2 ! ! D52 D(7,8,9,10) 0.0 estimate D2E/DX2 ! ! D53 D(7,8,9,16) 179.9943 estimate D2E/DX2 ! ! D54 D(17,8,9,10) -179.8601 estimate D2E/DX2 ! ! D55 D(17,8,9,16) 0.1342 estimate D2E/DX2 ! ! D56 D(8,9,10,11) 179.8459 estimate D2E/DX2 ! ! D57 D(8,9,10,15) -0.0382 estimate D2E/DX2 ! ! D58 D(16,9,10,11) -0.1486 estimate D2E/DX2 ! ! D59 D(16,9,10,15) 179.9673 estimate D2E/DX2 ! ! D60 D(9,10,11,12) 179.1641 estimate D2E/DX2 ! ! D61 D(9,10,11,13) -59.9192 estimate D2E/DX2 ! ! D62 D(9,10,11,14) 57.8999 estimate D2E/DX2 ! ! D63 D(15,10,11,12) -0.9509 estimate D2E/DX2 ! ! D64 D(15,10,11,13) 119.9659 estimate D2E/DX2 ! ! D65 D(15,10,11,14) -122.215 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 1.510396 3 6 0 1.154892 0.000000 2.195598 4 6 0 1.359184 -0.018682 3.685936 5 6 0 1.885600 -1.397488 4.185144 6 6 0 2.180963 -1.427592 5.667653 7 6 0 3.463929 -1.415830 6.099614 8 6 0 3.921237 -1.411939 7.474595 9 6 0 5.218935 -1.400065 7.845659 10 6 0 6.304460 -1.389817 6.826706 11 6 0 7.727219 -1.373170 7.356518 12 1 0 8.434577 -1.381756 6.524825 13 1 0 7.894035 -0.478711 7.971796 14 1 0 7.906587 -2.241308 8.004380 15 8 0 6.070705 -1.392379 5.625966 16 1 0 5.506203 -1.397573 8.896204 17 1 0 3.190690 -1.416482 8.280576 18 1 0 4.253219 -1.406734 5.347085 19 6 0 0.978885 -1.469642 6.575770 20 1 0 1.233401 -1.425080 7.636173 21 1 0 0.291697 -0.641181 6.360297 22 1 0 0.411099 -2.395132 6.402674 23 1 0 1.132970 -2.158773 3.934530 24 1 0 2.791571 -1.648778 3.620227 25 1 0 2.100281 0.744661 3.961253 26 1 0 0.437840 0.237906 4.218579 27 1 0 2.078947 -0.013014 1.613841 28 6 0 -1.373730 0.005285 2.135769 29 1 0 -1.353903 0.012992 3.228237 30 1 0 -1.948460 0.881190 1.802042 31 1 0 -1.945719 -0.877760 1.817189 32 1 0 1.015409 -0.001529 -0.409198 33 1 0 -0.528495 -0.879595 -0.395722 34 1 0 -0.526217 0.880495 -0.396344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510396 0.000000 3 C 2.480812 1.342862 0.000000 4 C 3.928594 2.565289 1.504391 0.000000 5 C 4.798322 3.558475 2.538740 1.558021 0.000000 6 C 6.238341 4.906873 3.891786 2.566622 1.511944 7 C 7.156023 5.921511 4.751585 3.493968 2.481260 8 C 8.557992 7.276080 6.124870 4.781131 3.868398 9 C 9.526376 8.326646 7.099283 5.840308 4.950808 10 C 9.395836 8.363072 7.063767 6.016661 5.148226 11 C 10.757038 9.786350 8.468540 7.473933 6.647007 12 H 10.752892 9.909381 8.581682 7.744575 6.954383 13 H 11.229180 10.212475 8.888738 7.828441 7.161296 14 H 11.472040 10.474227 9.184269 8.152148 7.179894 15 O 8.393073 7.465259 6.153971 5.277233 4.426183 16 H 10.555280 9.317813 8.110810 6.800441 5.941620 17 H 8.986371 7.617235 6.570985 5.139939 4.298392 18 H 6.975678 5.898216 4.637930 3.614075 2.637387 19 C 6.808731 5.364334 4.623498 3.255926 2.557817 20 H 7.865321 6.409156 5.624667 4.195015 3.512225 21 H 6.399185 4.900790 4.301271 2.946055 2.800681 22 H 6.848350 5.462604 4.897895 3.731896 2.843745 23 H 4.628655 3.438073 2.772123 2.166324 1.099460 24 H 4.859771 3.868168 2.725207 2.171005 1.096841 25 H 4.545022 3.312462 2.136777 1.098961 2.164490 26 H 4.247906 2.753645 2.159447 1.094724 2.184408 27 H 2.631857 2.081559 1.092010 2.193551 2.926730 28 C 2.539423 1.509389 2.529336 3.142040 4.097676 29 H 3.500677 2.187282 2.713037 2.751606 3.660534 30 H 2.796488 2.158251 3.249950 3.911437 5.056834 31 H 2.803295 2.156480 3.244603 3.892636 4.533909 32 H 1.094761 2.171612 2.608529 4.109574 4.879951 33 H 1.099814 2.164781 3.212852 4.578693 5.203883 34 H 1.099666 2.165141 3.212408 4.585659 5.656511 6 7 8 9 10 6 C 0.000000 7 C 1.353784 0.000000 8 C 2.508752 1.449040 0.000000 9 C 3.738148 2.475676 1.349760 0.000000 10 C 4.283464 2.932228 2.469819 1.488871 0.000000 11 C 5.797947 4.444915 3.808011 2.555674 1.518295 12 H 6.312253 4.988919 4.612290 3.476391 2.151417 13 H 6.232868 4.899908 4.111113 2.832130 2.160577 14 H 6.237404 4.903750 4.105063 2.820701 2.163045 15 O 3.890125 2.649561 2.835141 2.377522 1.223284 16 H 4.634832 3.462966 2.129154 1.089116 2.218130 17 H 2.801257 2.198012 1.087807 2.074416 3.436570 18 H 2.097008 1.090578 2.153262 2.678717 2.529260 19 C 1.507128 2.530822 3.077117 4.426679 5.332081 20 H 2.184709 2.708571 2.692720 3.991114 5.135380 21 H 2.160445 3.275834 3.874182 5.201911 6.077114 22 H 2.146813 3.220349 3.799572 5.117387 5.993511 23 H 2.153283 3.266943 4.567740 5.706810 5.974971 24 H 2.147956 2.579474 4.023479 4.879368 4.763293 25 H 2.763511 3.331642 4.506703 5.423510 5.517421 26 H 2.812858 3.928148 5.045560 6.220734 6.623371 27 H 4.294743 4.899818 6.300750 7.114702 6.850147 28 C 5.211831 6.413624 7.651683 8.834087 9.105263 29 H 4.530045 5.787732 6.920193 8.155950 8.577143 30 H 6.109464 7.282814 8.478776 9.648885 9.925493 31 H 5.670792 6.920474 8.167787 9.378034 9.665553 32 H 6.349826 7.096487 8.519817 9.368469 9.069714 33 H 6.663780 7.643060 9.056786 10.061024 9.955554 34 H 7.030515 7.961899 9.326670 10.302347 10.197300 11 12 13 14 15 11 C 0.000000 12 H 1.091853 0.000000 13 H 1.098386 1.789246 0.000000 14 H 1.097981 1.790723 1.762943 0.000000 15 O 2.395666 2.529022 3.108414 3.122179 0.000000 16 H 2.702618 3.768165 2.720401 2.696124 3.318607 17 H 4.629887 5.530119 4.805852 4.795447 3.916889 18 H 4.013430 4.344128 4.583217 4.594000 1.838814 19 C 6.794033 7.456384 7.123912 7.115438 5.180224 20 H 6.500044 7.286557 6.735896 6.732995 5.238465 21 H 7.537589 8.178142 7.772957 7.952985 5.873710 22 H 7.448479 8.088143 7.882204 7.666255 5.799994 23 H 7.470695 7.786324 8.051963 7.902682 5.275371 24 H 6.196487 6.352284 6.807375 6.762787 3.852460 25 H 6.904742 7.156595 7.151830 7.679589 4.806503 26 H 8.097979 8.478790 8.378247 8.732753 6.030566 27 H 8.168925 8.147714 8.628772 8.931163 5.825283 28 C 10.582232 10.834694 10.962889 11.207679 8.339937 29 H 10.071292 10.422435 10.405166 10.660680 7.927734 30 H 11.382140 11.628975 11.695722 12.055744 9.170524 31 H 11.157747 11.409048 11.612888 11.713605 8.890144 32 H 10.355488 10.248403 10.852846 11.103750 7.994604 33 H 11.335680 11.335025 11.879186 11.981927 8.948358 34 H 11.545782 11.546263 11.948801 12.305691 9.217025 16 17 18 19 20 16 H 0.000000 17 H 2.396029 0.000000 18 H 3.763814 3.120005 0.000000 19 C 5.087849 2.793075 3.497840 0.000000 20 H 4.454803 2.060657 3.789401 1.091430 0.000000 21 H 5.847565 3.562685 4.160087 1.097726 1.768944 22 H 5.759592 3.494338 4.105251 1.099489 1.771638 23 H 6.657537 4.865523 3.506683 2.734006 3.774991 24 H 5.938709 4.683173 2.275311 3.471765 4.313439 25 H 6.367355 4.951371 3.344274 3.605047 4.354801 26 H 7.088249 5.178320 4.305285 2.960540 3.883090 27 H 8.166755 6.902973 4.539496 5.287025 6.243185 28 C 9.747050 7.785500 6.630905 5.236776 6.252802 29 H 9.009805 6.944267 6.159948 4.341207 5.309623 30 H 10.540014 8.582632 7.500850 6.073240 7.034217 31 H 10.291443 8.273348 7.153098 5.616736 6.653340 32 H 10.426250 9.068964 6.752245 7.137680 8.173251 33 H 11.091698 9.455090 7.491494 7.156958 8.240945 34 H 11.310665 9.714960 7.814180 7.509917 8.540098 21 22 23 24 25 21 H 0.000000 22 H 1.758521 0.000000 23 H 2.982477 2.582382 0.000000 24 H 3.843514 3.737071 1.763473 0.000000 25 H 3.308617 4.321131 3.060446 2.514504 0.000000 26 H 2.319721 3.421093 2.511564 3.075329 1.756908 27 H 5.110547 5.602599 3.299204 2.684984 2.466753 28 C 4.586742 5.210959 3.768585 4.721151 3.993473 29 H 3.598019 4.357906 3.376381 4.483312 3.606111 30 H 5.302227 6.121080 4.825359 5.672250 4.590549 31 H 5.069697 5.374354 3.949994 5.127117 4.857919 32 H 6.838054 7.245421 4.851340 4.701537 4.564493 33 H 6.809797 7.028362 4.811220 5.267098 5.341526 34 H 6.974000 7.604929 5.544955 5.791182 5.089754 26 27 28 29 30 26 H 0.000000 27 H 3.088826 0.000000 28 C 2.770198 3.491951 0.000000 29 H 2.059540 3.793601 1.092676 0.000000 30 H 3.456573 4.129773 1.099499 1.772371 0.000000 31 H 3.562687 4.121537 1.099287 1.770520 1.759017 32 H 4.669822 2.285593 3.490686 4.341059 3.801749 33 H 4.845036 3.404123 2.811739 3.822446 3.153859 34 H 4.758134 3.409705 2.809959 3.817750 2.618334 31 32 33 34 31 H 0.000000 32 H 3.806949 0.000000 33 H 2.627832 1.776181 0.000000 34 H 3.163254 1.776160 1.760092 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 -5.263207 -1.707300 0.229839 2 6 0 -4.268709 -0.622784 -0.110885 3 6 0 -2.968312 -0.913361 -0.277648 4 6 0 -1.833800 0.021290 -0.597805 5 6 0 -0.896793 0.242166 0.627210 6 6 0 0.301364 1.111299 0.318985 7 6 0 1.527309 0.550231 0.196540 8 6 0 2.768296 1.227016 -0.122254 9 6 0 3.964960 0.612221 -0.231227 10 6 0 4.090629 -0.856623 -0.022807 11 6 0 5.483012 -1.442933 -0.173561 12 1 0 5.456921 -2.518072 0.014955 13 1 0 5.867292 -1.256338 -1.185471 14 1 0 6.180769 -0.961314 0.524108 15 8 0 3.128541 -1.559992 0.253026 16 1 0 4.867515 1.171495 -0.473675 17 1 0 2.762514 2.301492 -0.291935 18 1 0 1.610753 -0.526394 0.349107 19 6 0 0.022114 2.584592 0.167779 20 1 0 0.900327 3.166451 -0.117531 21 1 0 -0.757995 2.763857 -0.583418 22 1 0 -0.360886 2.992135 1.114401 23 1 0 -1.493102 0.693204 1.433307 24 1 0 -0.562243 -0.737429 0.989882 25 1 0 -1.230036 -0.404523 -1.411358 26 1 0 -2.201755 0.987286 -0.958195 27 1 0 -2.669781 -1.955171 -0.143488 28 6 0 -4.867945 0.756281 -0.242608 29 1 0 -4.135282 1.526051 -0.496772 30 1 0 -5.650834 0.766892 -1.014534 31 1 0 -5.356637 1.055464 0.695529 32 1 0 -4.785724 -2.688936 0.312920 33 1 0 -5.771264 -1.493528 1.181559 34 1 0 -6.052389 -1.775253 -0.532945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4624970 0.2128789 0.1898719 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 818.7176882261 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= 1.40D-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) = -582.609943651 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0098 ********************************************************************** 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 -- -19.12099 -10.26470 -10.20199 -10.20030 -10.18787 Alpha occ. eigenvalues -- -10.18431 -10.18411 -10.18367 -10.18344 -10.18166 Alpha occ. eigenvalues -- -10.17866 -10.17594 -10.17284 -10.16630 -1.02509 Alpha occ. eigenvalues -- -0.82569 -0.80669 -0.78348 -0.74793 -0.73293 Alpha occ. eigenvalues -- -0.68836 -0.68699 -0.67103 -0.61868 -0.59033 Alpha occ. eigenvalues -- -0.53236 -0.51378 -0.51110 -0.47980 -0.46460 Alpha occ. eigenvalues -- -0.44778 -0.44009 -0.43257 -0.43084 -0.42781 Alpha occ. eigenvalues -- -0.41612 -0.41237 -0.39875 -0.38792 -0.38142 Alpha occ. eigenvalues -- -0.37648 -0.36913 -0.36730 -0.36249 -0.35936 Alpha occ. eigenvalues -- -0.35663 -0.34022 -0.33009 -0.31748 -0.30122 Alpha occ. eigenvalues -- -0.23191 -0.22722 -0.21702 Alpha virt. eigenvalues -- -0.05767 0.02957 0.03983 0.08320 0.09849 Alpha virt. eigenvalues -- 0.10043 0.10882 0.11997 0.12167 0.13711 Alpha virt. eigenvalues -- 0.14685 0.15154 0.16274 0.16545 0.16640 Alpha virt. eigenvalues -- 0.17356 0.17705 0.18442 0.18769 0.19134 Alpha virt. eigenvalues -- 0.20894 0.22068 0.22626 0.23074 0.23981 Alpha virt. eigenvalues -- 0.24666 0.25312 0.26217 0.26805 0.28507 Alpha virt. eigenvalues -- 0.31382 0.34391 0.37015 0.39410 0.42201 Alpha virt. eigenvalues -- 0.45117 0.46432 0.49075 0.50126 0.51428 Alpha virt. eigenvalues -- 0.52440 0.53113 0.54004 0.54953 0.56093 Alpha virt. eigenvalues -- 0.56360 0.57976 0.58646 0.59039 0.59601 Alpha virt. eigenvalues -- 0.60119 0.61540 0.63933 0.64414 0.65424 Alpha virt. eigenvalues -- 0.66239 0.67459 0.68639 0.69110 0.69503 Alpha virt. eigenvalues -- 0.71503 0.73280 0.73755 0.74050 0.74654 Alpha virt. eigenvalues -- 0.74974 0.78131 0.79063 0.81147 0.82532 Alpha virt. eigenvalues -- 0.83268 0.83591 0.84157 0.86272 0.86840 Alpha virt. eigenvalues -- 0.87647 0.87969 0.89183 0.89717 0.90291 Alpha virt. eigenvalues -- 0.90777 0.91446 0.91992 0.93097 0.94636 Alpha virt. eigenvalues -- 0.95093 0.95240 0.96486 0.96631 0.98179 Alpha virt. eigenvalues -- 0.98975 1.00855 1.02365 1.03567 1.04302 Alpha virt. eigenvalues -- 1.06528 1.10315 1.14027 1.15834 1.18575 Alpha virt. eigenvalues -- 1.19896 1.22636 1.23712 1.30666 1.32119 Alpha virt. eigenvalues -- 1.36383 1.37711 1.38767 1.39475 1.40324 Alpha virt. eigenvalues -- 1.40716 1.43391 1.44762 1.47530 1.49254 Alpha virt. eigenvalues -- 1.49678 1.52923 1.54468 1.57175 1.61807 Alpha virt. eigenvalues -- 1.68698 1.72501 1.73894 1.74886 1.80212 Alpha virt. eigenvalues -- 1.80936 1.81780 1.84596 1.85360 1.85510 Alpha virt. eigenvalues -- 1.86318 1.87982 1.89720 1.91089 1.93198 Alpha virt. eigenvalues -- 1.94247 1.94606 1.96567 1.99199 2.00194 Alpha virt. eigenvalues -- 2.00813 2.02539 2.05310 2.05955 2.07639 Alpha virt. eigenvalues -- 2.09209 2.12130 2.13723 2.14730 2.15587 Alpha virt. eigenvalues -- 2.20902 2.22090 2.22671 2.26918 2.28050 Alpha virt. eigenvalues -- 2.29770 2.30799 2.34741 2.36736 2.38408 Alpha virt. eigenvalues -- 2.39377 2.41627 2.42633 2.45576 2.47974 Alpha virt. eigenvalues -- 2.48952 2.49951 2.52715 2.53278 2.57209 Alpha virt. eigenvalues -- 2.61126 2.64857 2.65345 2.69472 2.74063 Alpha virt. eigenvalues -- 2.82405 2.87793 2.90361 2.93884 3.00195 Alpha virt. eigenvalues -- 3.06088 3.11521 3.22315 4.00710 4.09242 Alpha virt. eigenvalues -- 4.11474 4.15762 4.22019 4.23919 4.25049 Alpha virt. eigenvalues -- 4.28696 4.32388 4.35323 4.50186 4.51202 Alpha virt. eigenvalues -- 4.57056 4.61672 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.177593 0.364522 -0.026225 0.006991 -0.000073 0.000002 2 C 0.364522 4.591131 0.718943 -0.024568 -0.002556 0.000029 3 C -0.026225 0.718943 4.931881 0.358561 -0.043498 0.004103 4 C 0.006991 -0.024568 0.358561 5.094179 0.347117 -0.037972 5 C -0.000073 -0.002556 -0.043498 0.347117 5.148885 0.354793 6 C 0.000002 0.000029 0.004103 -0.037972 0.354793 4.767847 7 C -0.000000 -0.000002 0.000027 -0.004953 -0.021471 0.580521 8 C 0.000000 -0.000000 0.000002 -0.000143 0.006223 -0.024518 9 C -0.000000 0.000000 -0.000000 0.000006 -0.000244 0.003370 10 C 0.000000 0.000000 0.000000 -0.000000 0.000022 0.000582 11 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000011 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 -0.000024 0.003469 16 H 0.000000 0.000000 0.000000 0.000000 0.000002 -0.000061 17 H -0.000000 -0.000000 0.000000 -0.000003 0.000057 -0.009222 18 H -0.000000 -0.000000 -0.000033 0.000307 -0.011710 -0.041275 19 C 0.000000 0.000000 0.000083 -0.002793 -0.081731 0.368023 20 H 0.000000 -0.000000 0.000000 0.000046 0.004720 -0.023509 21 H -0.000000 0.000008 -0.000086 0.002464 -0.002036 -0.032435 22 H -0.000000 -0.000001 -0.000006 -0.000326 -0.002656 -0.029085 23 H -0.000063 0.001548 0.000498 -0.042911 0.355730 -0.033654 24 H -0.000004 0.000109 -0.002298 -0.036710 0.362625 -0.032642 25 H -0.000188 0.001096 -0.028536 0.363512 -0.045255 0.000243 26 H 0.000036 -0.006934 -0.035484 0.362588 -0.038270 -0.003258 27 H -0.017377 -0.032999 0.350900 -0.062276 -0.001450 -0.000055 28 C -0.088969 0.379791 -0.049293 -0.020685 0.000311 -0.000016 29 H 0.005236 -0.023937 -0.007033 0.002663 -0.000153 -0.000010 30 H -0.002377 -0.032613 0.000554 0.000244 -0.000027 0.000001 31 H -0.001796 -0.031448 -0.000543 0.000716 0.000072 -0.000003 32 H 0.363501 -0.028722 -0.005055 0.000004 -0.000004 0.000000 33 H 0.362872 -0.032780 -0.001283 -0.000118 0.000017 -0.000000 34 H 0.362347 -0.032429 -0.001474 -0.000216 -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 -0.000002 -0.000000 0.000000 0.000000 0.000000 -0.000000 3 C 0.000027 0.000002 -0.000000 0.000000 -0.000000 0.000000 4 C -0.004953 -0.000143 0.000006 -0.000000 0.000000 0.000000 5 C -0.021471 0.006223 -0.000244 0.000022 -0.000000 0.000000 6 C 0.580521 -0.024518 0.003370 0.000582 0.000011 -0.000000 7 C 5.047704 0.440224 -0.032070 -0.007908 0.000070 -0.000007 8 C 0.440224 4.882102 0.582533 -0.027998 0.005639 -0.000130 9 C -0.032070 0.582533 5.191627 0.361851 -0.124786 0.005728 10 C -0.007908 -0.027998 0.361851 4.449680 0.327924 -0.019109 11 C 0.000070 0.005639 -0.124786 0.327924 5.350034 0.347495 12 H -0.000007 -0.000130 0.005728 -0.019109 0.347495 0.528693 13 H 0.000004 -0.000045 0.003877 -0.022446 0.351841 -0.021593 14 H 0.000003 -0.000018 0.004077 -0.022594 0.351638 -0.021693 15 O -0.029880 -0.019602 -0.073479 0.543043 -0.074993 0.006216 16 H 0.004899 -0.039829 0.345466 -0.037255 0.001837 -0.000090 17 H -0.052791 0.352945 -0.042140 0.003991 -0.000276 0.000003 18 H 0.343749 -0.040583 -0.012883 -0.002227 0.001035 0.000005 19 C -0.048505 -0.016189 0.000657 -0.000029 -0.000000 0.000000 20 H -0.008757 0.003809 -0.000019 -0.000004 -0.000000 0.000000 21 H 0.000468 0.000236 0.000001 0.000000 -0.000000 0.000000 22 H -0.000028 0.000239 0.000002 0.000001 -0.000000 -0.000000 23 H 0.001794 -0.000197 0.000005 -0.000000 -0.000000 0.000000 24 H -0.005225 0.000134 0.000005 0.000006 -0.000000 0.000000 25 H 0.002881 -0.000099 -0.000002 -0.000001 -0.000000 0.000000 26 H 0.000027 0.000011 -0.000000 0.000000 0.000000 -0.000000 27 H -0.000001 -0.000000 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 -0.000000 -0.000000 3 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000033 4 C -0.000000 0.000000 -0.000001 0.000000 -0.000003 0.000307 5 C 0.000000 0.000000 -0.000024 0.000002 0.000057 -0.011710 6 C -0.000000 -0.000000 0.003469 -0.000061 -0.009222 -0.041275 7 C 0.000004 0.000003 -0.029880 0.004899 -0.052791 0.343749 8 C -0.000045 -0.000018 -0.019602 -0.039829 0.352945 -0.040583 9 C 0.003877 0.004077 -0.073479 0.345466 -0.042140 -0.012883 10 C -0.022446 -0.022594 0.543043 -0.037255 0.003991 -0.002227 11 C 0.351841 0.351638 -0.074993 0.001837 -0.000276 0.001035 12 H -0.021593 -0.021693 0.006216 -0.000090 0.000003 0.000005 13 H 0.547969 -0.027952 0.001093 0.000355 0.000005 -0.000029 14 H -0.027952 0.548714 0.001214 0.000389 0.000005 -0.000029 15 O 0.001093 0.001214 8.082063 0.003629 -0.000277 0.030871 16 H 0.000355 0.000389 0.003629 0.604455 -0.007883 -0.000143 17 H 0.000005 0.000005 -0.000277 -0.007883 0.612599 0.004387 18 H -0.000029 -0.000029 0.030871 -0.000143 0.004387 0.508850 19 C 0.000000 0.000000 -0.000020 -0.000002 0.002323 0.006032 20 H 0.000000 0.000000 -0.000001 0.000006 0.007035 -0.000086 21 H -0.000000 0.000000 0.000000 -0.000000 -0.000144 -0.000132 22 H 0.000000 -0.000000 0.000000 -0.000000 -0.000140 -0.000124 23 H 0.000000 0.000000 -0.000002 -0.000000 0.000002 0.000176 24 H 0.000000 0.000000 -0.000136 0.000000 0.000010 0.007385 25 H 0.000000 0.000000 -0.000003 -0.000000 0.000003 0.000278 26 H 0.000000 -0.000000 0.000000 -0.000000 -0.000001 0.000012 27 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000001 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 -0.000063 -0.000004 2 C 0.000000 -0.000000 0.000008 -0.000001 0.001548 0.000109 3 C 0.000083 0.000000 -0.000086 -0.000006 0.000498 -0.002298 4 C -0.002793 0.000046 0.002464 -0.000326 -0.042911 -0.036710 5 C -0.081731 0.004720 -0.002036 -0.002656 0.355730 0.362625 6 C 0.368023 -0.023509 -0.032435 -0.029085 -0.033654 -0.032642 7 C -0.048505 -0.008757 0.000468 -0.000028 0.001794 -0.005225 8 C -0.016189 0.003809 0.000236 0.000239 -0.000197 0.000134 9 C 0.000657 -0.000019 0.000001 0.000002 0.000005 0.000005 10 C -0.000029 -0.000004 0.000000 0.000001 -0.000000 0.000006 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 -0.000020 -0.000001 0.000000 0.000000 -0.000002 -0.000136 16 H -0.000002 0.000006 -0.000000 -0.000000 -0.000000 0.000000 17 H 0.002323 0.007035 -0.000144 -0.000140 0.000002 0.000010 18 H 0.006032 -0.000086 -0.000132 -0.000124 0.000176 0.007385 19 C 5.205995 0.361459 0.362949 0.360470 -0.003564 0.005578 20 H 0.361459 0.554729 -0.028219 -0.028044 0.000015 -0.000169 21 H 0.362949 -0.028219 0.568414 -0.034959 -0.000504 0.000012 22 H 0.360470 -0.028044 -0.034959 0.569190 0.004749 -0.000060 23 H -0.003564 0.000015 -0.000504 0.004749 0.608536 -0.034128 24 H 0.005578 -0.000169 0.000012 -0.000060 -0.034128 0.575607 25 H 0.000029 -0.000016 -0.000079 0.000050 0.006294 -0.004426 26 H 0.001720 -0.000103 0.003416 0.000097 -0.005123 0.005388 27 H 0.000000 0.000000 0.000000 0.000000 -0.000188 0.003896 28 C -0.000005 0.000000 -0.000021 -0.000001 0.000397 0.000010 29 H 0.000016 0.000000 0.000089 0.000005 0.000052 0.000003 30 H -0.000000 0.000000 0.000000 0.000000 0.000008 0.000000 31 H 0.000000 -0.000000 -0.000000 0.000000 -0.000078 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 -0.000001 34 H -0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 25 26 27 28 29 30 1 C -0.000188 0.000036 -0.017377 -0.088969 0.005236 -0.002377 2 C 0.001096 -0.006934 -0.032999 0.379791 -0.023937 -0.032613 3 C -0.028536 -0.035484 0.350900 -0.049293 -0.007033 0.000554 4 C 0.363512 0.362588 -0.062276 -0.020685 0.002663 0.000244 5 C -0.045255 -0.038270 -0.001450 0.000311 -0.000153 -0.000027 6 C 0.000243 -0.003258 -0.000055 -0.000016 -0.000010 0.000001 7 C 0.002881 0.000027 -0.000001 -0.000000 -0.000001 0.000000 8 C -0.000099 0.000011 -0.000000 -0.000000 0.000000 0.000000 9 C -0.000002 -0.000000 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 -0.000003 0.000000 0.000000 -0.000000 0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000003 -0.000001 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000278 0.000012 0.000001 0.000000 -0.000000 -0.000000 19 C 0.000029 0.001720 0.000000 -0.000005 0.000016 -0.000000 20 H -0.000016 -0.000103 0.000000 0.000000 0.000000 0.000000 21 H -0.000079 0.003416 0.000000 -0.000021 0.000089 0.000000 22 H 0.000050 0.000097 0.000000 -0.000001 0.000005 0.000000 23 H 0.006294 -0.005123 -0.000188 0.000397 0.000052 0.000008 24 H -0.004426 0.005388 0.003896 0.000010 0.000003 0.000000 25 H 0.593993 -0.036155 -0.003468 0.000411 -0.000139 0.000031 26 H -0.036155 0.598193 0.005331 0.002533 0.007454 -0.000096 27 H -0.003468 0.005331 0.624888 0.007851 -0.000031 -0.000170 28 C 0.000411 0.002533 0.007851 5.188843 0.360081 0.364383 29 H -0.000139 0.007454 -0.000031 0.360081 0.561639 -0.028265 30 H 0.000031 -0.000096 -0.000170 0.364383 -0.028265 0.579475 31 H -0.000020 -0.000247 -0.000189 0.363782 -0.028569 -0.037466 32 H -0.000010 0.000014 0.008862 0.005199 -0.000185 -0.000039 33 H -0.000003 -0.000003 0.000249 -0.001039 -0.000060 -0.000908 34 H 0.000016 0.000004 0.000293 -0.000874 -0.000030 0.004931 31 32 33 34 1 C -0.001796 0.363501 0.362872 0.362347 2 C -0.031448 -0.028722 -0.032780 -0.032429 3 C -0.000543 -0.005055 -0.001283 -0.001474 4 C 0.000716 0.000004 -0.000118 -0.000216 5 C 0.000072 -0.000004 0.000017 -0.000005 6 C -0.000003 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 -0.000078 -0.000001 -0.000007 0.000002 24 H 0.000000 0.000003 -0.000001 0.000000 25 H -0.000020 -0.000010 -0.000003 0.000016 26 H -0.000247 0.000014 -0.000003 0.000004 27 H -0.000189 0.008862 0.000249 0.000293 28 C 0.363782 0.005199 -0.001039 -0.000874 29 H -0.028569 -0.000185 -0.000060 -0.000030 30 H -0.037466 -0.000039 -0.000908 0.004931 31 H 0.579886 -0.000038 0.004662 -0.000858 32 H -0.000038 0.558702 -0.027493 -0.027498 33 H 0.004662 -0.027493 0.586439 -0.039196 34 H -0.000858 -0.027498 -0.039196 0.586069 Mulliken charges: 1 1 C -0.506028 2 C 0.191812 3 C -0.164707 4 C -0.305724 5 C -0.329411 6 C 0.184722 7 C -0.210772 8 C -0.104744 9 C -0.213583 10 C 0.452471 11 C -0.537467 12 H 0.174482 13 H 0.166920 14 H 0.166246 15 O -0.473180 16 H 0.124225 17 H 0.129513 18 H 0.206164 19 C -0.522497 20 H 0.157107 21 H 0.160556 22 H 0.160625 23 H 0.140616 24 H 0.155025 25 H 0.149565 26 H 0.138849 27 H 0.115933 28 C -0.512690 29 H 0.151174 30 H 0.152335 31 H 0.152133 32 H 0.152761 33 H 0.148651 34 H 0.148919 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055697 2 C 0.191812 3 C -0.048774 4 C -0.017310 5 C -0.033770 6 C 0.184722 7 C -0.004608 8 C 0.024769 9 C -0.089358 10 C 0.452471 11 C -0.029819 15 O -0.473180 19 C -0.044209 28 C -0.057047 Electronic spatial extent (au): = 5702.2072 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0412 Y= 2.1408 Z= -0.4034 Tot= 2.1788 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.9896 YY= -85.6198 ZZ= -88.2271 XY= 2.7854 XZ= -2.9136 YZ= 0.2442 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.9559 YY= -3.6743 ZZ= -6.2816 XY= 2.7854 XZ= -2.9136 YZ= 0.2442 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 66.0438 YYY= 2.9046 ZZZ= 1.9344 XYY= 0.4604 XXY= 2.3491 XXZ= -6.8552 XZZ= 3.6073 YZZ= -2.0192 YYZ= -1.1763 XYZ= 1.6869 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5985.4196 YYYY= -988.8628 ZZZZ= -188.1546 XXXY= -45.6213 XXXZ= -33.6205 YYYX= 5.8152 YYYZ= -2.2381 ZZZX= -4.1986 ZZZY= 0.6344 XXYY= -1261.8016 XXZZ= -1130.6463 YYZZ= -199.5055 XXYZ= 0.2908 YYXZ= -8.9231 ZZXY= -19.0659 N-N= 8.187176882261D+02 E-N=-2.988079536507D+03 KE= 5.769778672645D+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 -0.000441322 -0.000156572 -0.000250474 2 6 0.000844003 0.000417462 0.000525913 3 6 -0.000487406 -0.000133574 -0.000766569 4 6 0.000676187 -0.000895537 0.001025870 5 6 0.000117153 0.001042945 -0.000719564 6 6 -0.004123924 -0.000247593 0.005196174 7 6 -0.004857291 0.000332729 -0.006381948 8 6 -0.008260317 -0.000039174 0.000284644 9 6 0.012815963 0.000021618 -0.008819627 10 6 -0.002395860 -0.000070818 0.013108725 11 6 0.001357802 0.000272515 0.000416034 12 1 0.000079073 -0.000050524 0.000207089 13 1 0.000103487 -0.000278528 -0.000370159 14 1 0.000093394 0.000125100 -0.000395815 15 8 0.021455184 0.000135894 -0.006950793 16 1 -0.001181718 0.000064599 -0.001508368 17 1 -0.003112547 -0.000146587 -0.001027740 18 1 -0.009623539 0.000005583 0.006236934 19 6 -0.001599133 -0.000445923 -0.001709902 20 1 -0.000098105 -0.000012793 0.000246519 21 1 -0.000182783 -0.000026335 0.000383866 22 1 -0.000385043 0.000295908 0.000385957 23 1 -0.000115437 0.000032934 0.000303090 24 1 -0.000188429 0.000031723 0.000754756 25 1 -0.000150447 -0.000119158 -0.000073260 26 1 -0.000142435 -0.000005579 -0.000229751 27 1 -0.000133077 -0.000193502 0.000266681 28 6 -0.000315099 0.000032232 -0.000423989 29 1 -0.000046777 0.000038576 -0.000167922 30 1 0.000106768 -0.000213427 0.000232685 31 1 0.000024753 0.000108670 0.000104042 32 1 -0.000206233 -0.000002327 0.000067691 33 1 0.000199136 0.000207004 0.000014316 34 1 0.000174019 -0.000127539 0.000034897 ------------------------------------------------------------------- Cartesian Forces: Max 0.021455184 RMS 0.003525410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068396392 RMS 0.009398540 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 0.00524 0.00608 0.00628 0.00642 Eigenvalues --- 0.00672 0.00681 0.00708 0.00913 0.01205 Eigenvalues --- 0.01256 0.01440 0.01588 0.01864 0.02077 Eigenvalues --- 0.02084 0.02700 0.02753 0.02845 0.03959 Eigenvalues --- 0.04089 0.05403 0.05450 0.06829 0.06840 Eigenvalues --- 0.06977 0.07180 0.07195 0.07270 0.07297 Eigenvalues --- 0.07310 0.09230 0.09401 0.12787 0.12905 Eigenvalues --- 0.15997 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 0.21922 0.21969 0.22000 0.22000 Eigenvalues --- 0.22000 0.22001 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.26980 0.30531 Eigenvalues --- 0.31156 0.31311 0.31412 0.31641 0.31921 Eigenvalues --- 0.33574 0.33703 0.33719 0.33738 0.33739 Eigenvalues --- 0.33742 0.33761 0.33797 0.33861 0.33906 Eigenvalues --- 0.33935 0.34034 0.34268 0.34272 0.34505 Eigenvalues --- 0.34581 0.34599 0.34648 0.34746 0.34915 Eigenvalues --- 0.35067 0.38371 0.54224 0.55073 0.56568 Eigenvalues --- 0.93943 RFO step: Lambda=-4.82298361D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.720 Iteration 1 RMS(Cart)= 0.17924240 RMS(Int)= 0.01241951 Iteration 2 RMS(Cart)= 0.13251482 RMS(Int)= 0.00407494 Iteration 3 RMS(Cart)= 0.00819889 RMS(Int)= 0.00000581 Iteration 4 RMS(Cart)= 0.00001188 RMS(Int)= 0.00000217 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85423 0.00013 0.00000 0.00026 0.00026 2.85450 R2 2.06880 -0.00022 0.00000 -0.00040 -0.00040 2.06840 R3 2.07835 -0.00027 0.00000 -0.00050 -0.00050 2.07785 R4 2.07807 -0.00020 0.00000 -0.00037 -0.00037 2.07770 R5 2.53764 -0.00036 0.00000 -0.00042 -0.00042 2.53722 R6 2.85233 0.00010 0.00000 0.00021 0.00021 2.85254 R7 2.84289 0.00040 0.00000 0.00077 0.00077 2.84366 R8 2.06360 -0.00025 0.00000 -0.00046 -0.00046 2.06314 R9 2.94423 -0.00107 0.00000 -0.00242 -0.00242 2.94181 R10 2.07674 -0.00020 0.00000 -0.00038 -0.00038 2.07636 R11 2.06873 0.00001 0.00000 0.00001 0.00001 2.06874 R12 2.85716 -0.00067 0.00000 -0.00134 -0.00134 2.85582 R13 2.07768 -0.00001 0.00000 -0.00002 -0.00002 2.07765 R14 2.07273 -0.00055 0.00000 -0.00102 -0.00102 2.07171 R15 2.55828 0.00448 0.00000 0.00546 0.00546 2.56374 R16 2.84806 0.00139 0.00000 0.00275 0.00275 2.85081 R17 2.73829 0.00181 0.00000 0.00302 0.00302 2.74131 R18 2.06089 -0.01127 0.00000 -0.02049 -0.02049 2.04040 R19 2.55068 0.02990 0.00000 0.03592 0.03592 2.58659 R20 2.05566 0.00133 0.00000 0.00240 0.00240 2.05806 R21 2.81356 0.01097 0.00000 0.02056 0.02056 2.83412 R22 2.05813 -0.00177 0.00000 -0.00320 -0.00320 2.05493 R23 2.86916 0.00148 0.00000 0.00302 0.00302 2.87218 R24 2.31167 0.00272 0.00000 0.00198 0.00198 2.31366 R25 2.06330 -0.00011 0.00000 -0.00019 -0.00019 2.06311 R26 2.07565 -0.00042 0.00000 -0.00078 -0.00078 2.07487 R27 2.07488 -0.00032 0.00000 -0.00059 -0.00059 2.07429 R28 2.06250 0.00022 0.00000 0.00039 0.00039 2.06290 R29 2.07440 0.00002 0.00000 0.00003 0.00003 2.07444 R30 2.07773 -0.00011 0.00000 -0.00021 -0.00021 2.07753 R31 2.06486 -0.00017 0.00000 -0.00031 -0.00031 2.06455 R32 2.07775 -0.00030 0.00000 -0.00055 -0.00055 2.07720 R33 2.07735 -0.00013 0.00000 -0.00024 -0.00024 2.07711 A1 1.95388 -0.00004 0.00000 -0.00023 -0.00023 1.95365 A2 1.93886 0.00013 0.00000 0.00052 0.00052 1.93938 A3 1.93952 0.00004 0.00000 0.00018 0.00018 1.93969 A4 1.88609 -0.00008 0.00000 -0.00031 -0.00031 1.88578 A5 1.88624 -0.00006 0.00000 -0.00030 -0.00030 1.88594 A6 1.85536 -0.00001 0.00000 0.00012 0.00012 1.85548 A7 2.10628 0.00014 0.00000 0.00035 0.00035 2.10662 A8 1.99799 -0.00044 0.00000 -0.00106 -0.00106 1.99693 A9 2.17891 0.00030 0.00000 0.00072 0.00072 2.17963 A10 2.24244 0.00031 0.00000 0.00083 0.00083 2.24328 A11 2.04420 0.00001 0.00000 0.00016 0.00016 2.04435 A12 1.99622 -0.00032 0.00000 -0.00098 -0.00098 1.99524 A13 1.95443 0.00006 0.00000 0.00011 0.00011 1.95454 A14 1.90830 0.00000 0.00000 -0.00023 -0.00023 1.90807 A15 1.94422 -0.00021 0.00000 -0.00079 -0.00079 1.94343 A16 1.88240 -0.00015 0.00000 -0.00064 -0.00064 1.88176 A17 1.91335 0.00026 0.00000 0.00128 0.00128 1.91463 A18 1.85757 0.00004 0.00000 0.00028 0.00028 1.85785 A19 1.97991 0.00045 0.00000 0.00109 0.00109 1.98100 A20 1.88435 -0.00003 0.00000 0.00040 0.00040 1.88475 A21 1.89315 0.00016 0.00000 0.00091 0.00091 1.89406 A22 1.92138 -0.00023 0.00000 -0.00087 -0.00087 1.92051 A23 1.91675 -0.00052 0.00000 -0.00237 -0.00237 1.91438 A24 1.86438 0.00018 0.00000 0.00092 0.00091 1.86530 A25 2.09189 -0.00167 0.00000 -0.00404 -0.00404 2.08785 A26 2.02146 -0.00150 0.00000 -0.00363 -0.00363 2.01783 A27 2.16984 0.00318 0.00000 0.00766 0.00766 2.17751 A28 2.21665 -0.01017 0.00000 -0.02729 -0.02729 2.18936 A29 2.05531 0.00290 0.00000 0.00607 0.00607 2.06138 A30 2.01123 0.00728 0.00000 0.02121 0.02121 2.03244 A31 2.17039 0.04879 0.00000 0.13089 0.13089 2.30128 A32 2.08415 -0.02748 0.00000 -0.07609 -0.07609 2.00806 A33 2.02865 -0.02132 0.00000 -0.05480 -0.05480 1.97385 A34 2.10934 0.06840 0.00000 0.18348 0.18348 2.29282 A35 2.11622 -0.03496 0.00000 -0.09437 -0.09437 2.02185 A36 2.05762 -0.03344 0.00000 -0.08910 -0.08910 1.96852 A37 2.03138 -0.01585 0.00000 -0.03823 -0.03823 1.99315 A38 2.13227 0.03380 0.00000 0.08155 0.08155 2.21382 A39 2.11953 -0.01795 0.00000 -0.04332 -0.04332 2.07621 A40 1.91898 0.00016 0.00000 0.00038 0.00038 1.91937 A41 1.92487 0.00017 0.00000 0.00074 0.00074 1.92560 A42 1.92870 0.00004 0.00000 0.00018 0.00018 1.92888 A43 1.91209 -0.00021 0.00000 -0.00077 -0.00077 1.91132 A44 1.91495 -0.00025 0.00000 -0.00114 -0.00114 1.91382 A45 1.86349 0.00007 0.00000 0.00059 0.00059 1.86408 A46 1.98044 -0.00008 0.00000 -0.00040 -0.00040 1.98004 A47 1.93903 0.00040 0.00000 0.00133 0.00133 1.94036 A48 1.91826 0.00081 0.00000 0.00296 0.00296 1.92122 A49 1.88166 -0.00034 0.00000 -0.00151 -0.00151 1.88015 A50 1.88362 -0.00038 0.00000 -0.00125 -0.00125 1.88237 A51 1.85573 -0.00047 0.00000 -0.00134 -0.00134 1.85439 A52 1.97986 -0.00001 0.00000 -0.00012 -0.00012 1.97974 A53 1.93133 0.00014 0.00000 0.00048 0.00048 1.93181 A54 1.92909 0.00009 0.00000 0.00039 0.00039 1.92948 A55 1.88319 -0.00013 0.00000 -0.00057 -0.00057 1.88262 A56 1.88059 -0.00006 0.00000 -0.00023 -0.00023 1.88036 A57 1.85457 -0.00004 0.00000 0.00002 0.00002 1.85459 D1 0.00151 -0.00002 0.00000 -0.00010 -0.00010 0.00140 D2 3.13925 0.00000 0.00000 0.00014 0.00014 3.13939 D3 2.11183 -0.00005 0.00000 -0.00029 -0.00029 2.11154 D4 -1.03361 -0.00003 0.00000 -0.00005 -0.00005 -1.03366 D5 -2.10948 0.00005 0.00000 0.00032 0.00032 -2.10916 D6 1.02827 0.00007 0.00000 0.00056 0.00056 1.02882 D7 -3.12573 -0.00001 0.00000 -0.00007 -0.00007 -3.12580 D8 -0.01339 0.00003 0.00000 0.00038 0.00038 -0.01301 D9 0.02013 -0.00003 0.00000 -0.00033 -0.00033 0.01980 D10 3.13247 0.00001 0.00000 0.00012 0.00012 3.13259 D11 -3.13383 -0.00000 0.00000 -0.00013 -0.00013 -3.13396 D12 -1.01451 -0.00008 0.00000 -0.00061 -0.00061 -1.01511 D13 1.03505 0.00002 0.00000 -0.00004 -0.00004 1.03501 D14 0.00373 0.00002 0.00000 0.00011 0.00011 0.00385 D15 2.12305 -0.00006 0.00000 -0.00036 -0.00036 2.12270 D16 -2.11057 0.00004 0.00000 0.00020 0.00020 -2.11036 D17 1.88039 0.00030 0.00000 0.00296 0.00296 1.88335 D18 -2.31758 0.00015 0.00000 0.00207 0.00207 -2.31551 D19 -0.26940 0.00008 0.00000 0.00180 0.00180 -0.26760 D20 -1.23262 0.00026 0.00000 0.00250 0.00250 -1.23012 D21 0.85260 0.00011 0.00000 0.00161 0.00161 0.85421 D22 2.90078 0.00004 0.00000 0.00134 0.00134 2.90212 D23 3.08165 -0.00010 0.00000 -0.00092 -0.00092 3.08072 D24 -1.06728 -0.00012 0.00000 -0.00103 -0.00103 -1.06831 D25 0.94695 0.00016 0.00000 0.00072 0.00072 0.94768 D26 0.98128 -0.00004 0.00000 -0.00028 -0.00028 0.98100 D27 3.11554 -0.00006 0.00000 -0.00039 -0.00039 3.11515 D28 -1.15342 0.00022 0.00000 0.00137 0.00137 -1.15205 D29 -1.03441 -0.00015 0.00000 -0.00093 -0.00093 -1.03534 D30 1.09985 -0.00017 0.00000 -0.00104 -0.00104 1.09881 D31 3.11408 0.00011 0.00000 0.00072 0.00072 3.11480 D32 -1.84663 0.00006 0.00000 0.00109 0.00109 -1.84555 D33 1.29487 0.00007 0.00000 0.00120 0.00120 1.29607 D34 2.32297 -0.00004 0.00000 0.00045 0.00045 2.32343 D35 -0.81870 -0.00003 0.00000 0.00057 0.00057 -0.81814 D36 0.27492 0.00019 0.00000 0.00127 0.00127 0.27619 D37 -2.86676 0.00020 0.00000 0.00139 0.00139 -2.86538 D38 3.11683 0.00013 0.00000 0.00126 0.00126 3.11809 D39 -0.02310 0.00011 0.00000 0.00102 0.00102 -0.02208 D40 -0.02467 0.00012 0.00000 0.00114 0.00114 -0.02353 D41 3.11859 0.00010 0.00000 0.00089 0.00089 3.11948 D42 -3.07629 -0.00000 0.00000 -0.00058 -0.00058 -3.07687 D43 -0.95282 -0.00021 0.00000 -0.00185 -0.00185 -0.95467 D44 1.09616 -0.00004 0.00000 -0.00084 -0.00084 1.09532 D45 0.06521 0.00001 0.00000 -0.00046 -0.00046 0.06475 D46 2.18868 -0.00020 0.00000 -0.00173 -0.00173 2.18695 D47 -2.04552 -0.00003 0.00000 -0.00072 -0.00072 -2.04624 D48 3.14156 -0.00007 0.00000 -0.00066 -0.00066 3.14090 D49 -0.00255 0.00001 0.00000 0.00007 0.00006 -0.00249 D50 -0.00166 -0.00005 0.00000 -0.00043 -0.00043 -0.00209 D51 3.13741 0.00003 0.00000 0.00029 0.00029 3.13771 D52 0.00000 -0.00005 0.00000 -0.00040 -0.00039 -0.00039 D53 3.14149 -0.00005 0.00000 -0.00047 -0.00047 3.14103 D54 -3.13915 -0.00011 0.00000 -0.00106 -0.00107 -3.14022 D55 0.00234 -0.00012 0.00000 -0.00114 -0.00114 0.00120 D56 3.13890 -0.00003 0.00000 -0.00013 -0.00012 3.13878 D57 -0.00067 -0.00003 0.00000 -0.00053 -0.00054 -0.00120 D58 -0.00259 -0.00002 0.00000 -0.00006 -0.00005 -0.00264 D59 3.14102 -0.00002 0.00000 -0.00046 -0.00046 3.14056 D60 3.12700 -0.00007 0.00000 -0.00041 -0.00041 3.12660 D61 -1.04579 -0.00011 0.00000 -0.00065 -0.00064 -1.04643 D62 1.01054 0.00011 0.00000 0.00064 0.00065 1.01119 D63 -0.01660 -0.00000 0.00000 0.00014 0.00013 -0.01647 D64 2.09380 -0.00004 0.00000 -0.00010 -0.00011 2.09369 D65 -2.13305 0.00017 0.00000 0.00119 0.00118 -2.13187 Item Value Threshold Converged? Maximum Force 0.068396 0.000450 NO RMS Force 0.009399 0.000300 NO Maximum Displacement 1.556020 0.001800 NO RMS Displacement 0.305761 0.001200 NO Predicted change in Energy=-2.438997D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286726 -0.005772 -0.030802 2 6 0 -0.187905 0.010746 1.476408 3 6 0 1.008695 -0.005878 2.085135 4 6 0 1.310428 -0.012444 3.559360 5 6 0 1.844282 -1.393935 4.038862 6 6 0 2.237470 -1.414704 5.497905 7 6 0 3.550665 -1.421018 5.838549 8 6 0 4.068202 -1.412715 7.193703 9 6 0 5.346435 -1.418169 7.683204 10 6 0 6.674506 -1.435229 6.986647 11 6 0 7.870214 -1.431888 7.924912 12 1 0 8.796799 -1.460262 7.348235 13 1 0 7.857962 -0.532945 8.555226 14 1 0 7.830254 -2.294850 8.602096 15 8 0 6.869445 -1.449373 5.778014 16 1 0 5.439176 -1.408489 8.766622 17 1 0 3.311096 -1.397966 7.976428 18 1 0 4.282159 -1.431879 5.044429 19 6 0 1.093655 -1.427053 6.481448 20 1 0 1.416002 -1.377154 7.523215 21 1 0 0.408305 -0.588278 6.303137 22 1 0 0.498236 -2.342734 6.356389 23 1 0 1.063635 -2.144327 3.848375 24 1 0 2.706765 -1.667866 3.420025 25 1 0 2.081634 0.739609 3.776003 26 1 0 0.430589 0.267540 4.147515 27 1 0 1.892395 -0.044176 1.445167 28 6 0 -1.518259 0.051244 2.188521 29 1 0 -1.427899 0.070375 3.277123 30 1 0 -2.095714 0.935066 1.882482 31 1 0 -2.127284 -0.822977 1.918384 32 1 0 0.699420 -0.032879 -0.504953 33 1 0 -0.857118 -0.878187 -0.380880 34 1 0 -0.819511 0.881080 -0.402917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510536 0.000000 3 C 2.480988 1.342638 0.000000 4 C 3.929403 2.565976 1.504800 0.000000 5 C 4.798995 3.559366 2.538101 1.556740 0.000000 6 C 6.238850 4.907830 3.891231 2.565872 1.511236 7 C 7.153864 5.920738 4.748932 3.492484 2.480191 8 C 8.552096 7.268298 6.118598 4.772266 3.859947 9 C 9.655737 8.437715 7.221422 5.938982 5.054393 10 C 9.987326 8.918872 7.626879 6.522572 5.658817 11 C 11.483155 10.421021 9.122332 8.006475 7.170403 12 H 11.793055 10.833611 9.511573 8.514546 7.700249 13 H 11.846254 10.730389 9.436755 8.252260 7.569887 14 H 12.068643 10.971877 9.707927 8.552583 7.580673 15 O 9.329368 8.392971 7.075976 6.155474 5.317893 16 H 10.590006 9.318020 8.138719 6.790514 5.939292 17 H 8.888096 7.515168 6.476596 5.043098 4.201903 18 H 6.976135 5.898595 4.637507 3.612673 2.637394 19 C 6.806974 5.362844 4.621096 3.253723 2.555536 20 H 7.864041 6.408016 5.623078 4.193534 3.510615 21 H 6.398527 4.900164 4.300139 2.945118 2.799652 22 H 6.846442 5.461124 4.895414 3.730051 2.843060 23 H 4.630864 3.440483 2.772183 2.165494 1.099448 24 H 4.861250 3.869690 2.725358 2.170159 1.096301 25 H 4.544940 3.312127 2.136816 1.098761 2.162739 26 H 4.248243 2.753778 2.159253 1.094730 2.184223 27 H 2.632210 2.081260 1.091766 2.193058 2.924280 28 C 2.538763 1.509499 2.529712 3.143998 4.101096 29 H 3.500063 2.187171 2.713602 2.754079 3.664917 30 H 2.796116 2.158471 3.250199 3.912991 5.059425 31 H 2.802642 2.156763 3.244968 3.894564 4.538255 32 H 1.094550 2.171414 2.608627 4.110035 4.879491 33 H 1.099550 2.165079 3.213007 4.579657 5.205544 34 H 1.099471 2.165241 3.212388 4.586357 5.656933 6 7 8 9 10 6 C 0.000000 7 C 1.356672 0.000000 8 C 2.495458 1.450640 0.000000 9 C 3.800159 2.574403 1.368766 0.000000 10 C 4.680178 3.328170 2.614613 1.499752 0.000000 11 C 6.133389 4.797033 3.871734 2.535364 1.519891 12 H 6.815467 5.459176 4.731360 3.466841 2.153020 13 H 6.458687 5.169315 4.121895 2.802108 2.162204 14 H 6.456770 5.168718 4.112756 2.789675 2.164342 15 O 4.640566 3.319453 3.138866 2.439320 1.224334 16 H 4.575529 3.484285 2.086543 1.087423 2.166811 17 H 2.701116 2.151384 1.089076 2.056452 3.506221 18 H 2.094442 1.079735 2.159982 2.845348 3.081484 19 C 1.508583 2.539736 3.058667 4.419325 5.603677 20 H 2.185886 2.719708 2.672827 3.933901 5.286127 21 H 2.162689 3.283859 3.855859 5.194077 6.360015 22 H 2.150156 3.230332 3.782947 5.110801 6.274321 23 H 2.152020 3.266388 4.555645 5.794446 6.467879 24 H 2.145208 2.573395 4.019858 5.020449 5.340214 25 H 2.762300 3.328733 4.501070 5.530023 6.011042 26 H 2.813951 3.930102 5.033363 6.285559 7.067290 27 H 4.292098 4.893604 6.297039 7.261635 7.450611 28 C 5.215988 6.417496 7.642223 8.914860 9.610047 29 H 4.535666 5.794071 6.909869 8.217111 9.037499 30 H 6.113034 7.285821 8.468471 9.724796 10.420535 31 H 5.675755 6.925638 8.158482 9.457477 10.175149 32 H 6.348964 7.092006 8.515981 9.516285 9.684643 33 H 6.665167 7.642285 9.050901 10.188479 10.550646 34 H 7.031036 7.959523 9.319864 10.425488 10.776421 11 12 13 14 15 11 C 0.000000 12 H 1.091751 0.000000 13 H 1.097974 1.788340 0.000000 14 H 1.097669 1.789668 1.762746 0.000000 15 O 2.368757 2.486042 3.087056 3.100552 0.000000 16 H 2.572736 3.645289 2.581044 2.555378 3.313475 17 H 4.559535 5.521906 4.664468 4.649586 4.183003 18 H 4.601230 5.068560 5.091183 5.098106 2.689331 19 C 6.928590 7.751828 7.131327 7.115615 5.818511 20 H 6.466931 7.383338 6.578494 6.568772 5.726341 21 H 7.682572 8.498200 7.782824 7.955057 6.539386 22 H 7.591835 8.404085 7.891501 7.668375 6.459482 23 H 7.965880 8.515797 8.421038 8.270892 6.157427 24 H 6.856449 7.249996 7.361601 7.314171 4.789129 25 H 7.445569 7.917936 7.604363 8.096033 5.632302 26 H 8.514975 9.122684 8.673786 9.009116 6.860407 27 H 8.924525 9.193601 9.294074 9.567932 6.746789 28 C 11.101769 11.632184 11.348556 11.577253 9.246074 29 H 10.503030 11.111312 10.698111 10.939059 8.798296 30 H 11.892567 12.420100 12.072954 12.414121 10.061550 31 H 11.679003 12.215768 11.993203 12.082672 9.809702 32 H 11.155273 11.370027 11.557752 11.785738 8.919156 33 H 12.060642 12.380474 12.487026 12.576614 9.897374 34 H 12.256177 12.571223 12.551747 12.883913 10.136813 16 17 18 19 20 16 H 0.000000 17 H 2.270076 0.000000 18 H 3.897943 3.088808 0.000000 19 C 4.909778 2.674482 3.497372 0.000000 20 H 4.211053 1.948644 3.789753 1.091639 0.000000 21 H 5.661375 3.446983 4.159658 1.097745 1.768155 22 H 5.576282 3.380724 4.107185 1.099379 1.770910 23 H 6.623894 4.759092 3.506712 2.729186 3.770566 24 H 6.009946 4.604224 2.275136 3.468780 4.311236 25 H 6.386994 4.870768 3.341643 3.604160 4.354923 26 H 7.016493 5.072653 4.304309 2.959485 3.882191 27 H 8.248921 6.819298 4.537772 5.283414 6.240709 28 C 9.685460 7.676115 6.633303 5.238004 6.253732 29 H 8.915064 6.833562 6.163189 4.343758 5.311536 30 H 10.471781 8.474244 7.501840 6.074716 7.035366 31 H 10.222158 8.161280 7.157086 5.617910 6.654031 32 H 10.503318 8.978760 6.751952 7.135051 8.171416 33 H 11.117614 9.353544 7.493513 7.155301 8.239586 34 H 11.335508 9.616101 7.813476 7.508806 8.539363 21 22 23 24 25 21 H 0.000000 22 H 1.757567 0.000000 23 H 2.979362 2.578599 0.000000 24 H 3.841974 3.735677 1.763627 0.000000 25 H 3.309036 4.320461 3.059191 2.512657 0.000000 26 H 2.319402 3.420122 2.511441 3.075064 1.756935 27 H 5.108663 5.598852 3.297406 2.683212 2.466359 28 C 4.588104 5.212342 3.773834 4.724698 3.994142 29 H 3.600309 4.360616 3.382155 4.487466 3.607434 30 H 5.304043 6.122777 4.829998 5.674777 4.590627 31 H 5.070538 5.375771 3.956361 5.131939 4.858746 32 H 6.836907 7.242508 4.852044 4.701921 4.564410 33 H 6.808923 7.026570 4.814458 5.269890 5.341648 34 H 6.974074 7.603792 5.547325 5.791946 5.089207 26 27 28 29 30 26 H 0.000000 27 H 3.088159 0.000000 28 C 2.771723 3.492025 0.000000 29 H 2.061658 3.793882 1.092513 0.000000 30 H 3.458059 4.129791 1.099206 1.771634 0.000000 31 H 3.563842 4.121685 1.099158 1.770138 1.758693 32 H 4.669901 2.286107 3.489983 4.340535 3.801255 33 H 4.845332 3.404387 2.811187 3.821851 3.153540 34 H 4.758741 3.409685 2.809346 3.817076 2.618140 31 32 33 34 31 H 0.000000 32 H 3.806188 0.000000 33 H 2.627353 1.775599 0.000000 34 H 3.162675 1.775637 1.759806 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 -5.478587 -1.649745 0.218092 2 6 0 -4.447692 -0.600762 -0.126302 3 6 0 -3.153613 -0.930806 -0.264533 4 6 0 -1.986766 -0.035589 -0.583089 5 6 0 -1.063103 0.179483 0.651426 6 6 0 0.165410 1.005740 0.348291 7 6 0 1.375455 0.399269 0.255849 8 6 0 2.627320 1.062775 -0.055517 9 6 0 3.905503 0.589301 -0.180375 10 6 0 4.468662 -0.793391 -0.037994 11 6 0 5.968587 -0.881836 -0.267059 12 1 0 6.306370 -1.911196 -0.132003 13 1 0 6.220257 -0.543326 -1.280776 14 1 0 6.503603 -0.223336 0.429369 15 8 0 3.849323 -1.813932 0.233868 16 1 0 4.663280 1.329457 -0.426204 17 1 0 2.550807 2.135842 -0.225102 18 1 0 1.424758 -0.666059 0.424590 19 6 0 -0.071365 2.484796 0.168981 20 1 0 0.827161 3.037695 -0.111427 21 1 0 -0.833370 2.674240 -0.598159 22 1 0 -0.458226 2.920815 1.101108 23 1 0 -1.657308 0.663249 1.439890 24 1 0 -0.762327 -0.801904 1.036511 25 1 0 -1.383316 -0.494056 -1.378660 26 1 0 -2.321118 0.933520 -0.967109 27 1 0 -2.886953 -1.977458 -0.105271 28 6 0 -5.006331 0.791391 -0.294887 29 1 0 -4.248528 1.535512 -0.551018 30 1 0 -5.775070 0.808780 -1.080375 31 1 0 -5.502222 1.122592 0.628448 32 1 0 -5.030771 -2.642363 0.328584 33 1 0 -5.996419 -1.403311 1.156245 34 1 0 -6.256076 -1.710992 -0.556889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5841548 0.1901926 0.1733118 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 802.4888227527 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= 1.70D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513764/Gau-14317.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999876 -0.010750 0.000001 -0.011518 Ang= -1.81 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) = -582.613092168 A.U. after 14 cycles NFock= 14 Conv=0.86D-08 -V/T= 2.0101 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 -0.000209519 -0.000069603 -0.000155907 2 6 0.000314972 0.000357966 0.000292278 3 6 -0.000215817 -0.000280275 -0.000585495 4 6 0.000425278 -0.000306155 0.000633291 5 6 -0.000178510 0.000615931 -0.000864597 6 6 -0.000331641 -0.000249677 0.000993370 7 6 0.005427958 0.000288002 0.005413547 8 6 0.005743451 0.000018863 0.004464329 9 6 -0.000094124 -0.000158902 -0.010635755 10 6 -0.003254235 -0.000007322 0.001235668 11 6 0.000172367 0.000185797 0.004619010 12 1 -0.000768215 -0.000030308 -0.000287469 13 1 0.000596171 -0.000111958 0.000325624 14 1 0.000656184 0.000025294 0.000306252 15 8 -0.011939749 0.000068017 -0.002658924 16 1 -0.000668942 0.000068239 0.000815629 17 1 -0.000043584 -0.000090409 -0.000242751 18 1 0.004743040 -0.000023993 -0.003204844 19 6 -0.000027735 -0.000259623 -0.000478706 20 1 -0.001075410 -0.000033881 -0.000240861 21 1 0.000476426 0.000030429 -0.000067058 22 1 0.000292728 0.000201010 -0.000056248 23 1 0.000197293 0.000001227 0.000287528 24 1 -0.000068710 -0.000116977 0.000063028 25 1 -0.000170940 0.000127043 -0.000046158 26 1 -0.000072271 -0.000092805 -0.000142377 27 1 -0.000029037 -0.000168358 0.000131105 28 6 -0.000178174 -0.000027105 -0.000235419 29 1 -0.000058410 0.000038766 0.000008388 30 1 0.000112353 -0.000103387 0.000130675 31 1 0.000062134 0.000064304 0.000042520 32 1 -0.000074149 0.000006750 0.000008357 33 1 0.000116038 0.000099935 0.000062740 34 1 0.000122780 -0.000066831 0.000069229 ------------------------------------------------------------------- Cartesian Forces: Max 0.011939749 RMS 0.002100171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020452181 RMS 0.003855081 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= -3.15D-03 DEPred=-2.44D-02 R= 1.29D-01 Trust test= 1.29D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00524 0.00608 0.00628 0.00642 Eigenvalues --- 0.00672 0.00697 0.00708 0.00913 0.01207 Eigenvalues --- 0.01257 0.01440 0.01588 0.01855 0.02079 Eigenvalues --- 0.02087 0.02700 0.02753 0.02845 0.03954 Eigenvalues --- 0.04088 0.05400 0.05450 0.06829 0.06836 Eigenvalues --- 0.06978 0.07175 0.07194 0.07265 0.07287 Eigenvalues --- 0.07289 0.09233 0.09413 0.12788 0.12911 Eigenvalues --- 0.15982 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 0.16000 0.16000 Eigenvalues --- 0.16012 0.21922 0.21935 0.21973 0.22000 Eigenvalues --- 0.22001 0.24325 0.24937 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26979 0.30481 0.31155 Eigenvalues --- 0.31311 0.31412 0.31639 0.31921 0.32601 Eigenvalues --- 0.33703 0.33719 0.33737 0.33739 0.33742 Eigenvalues --- 0.33761 0.33797 0.33861 0.33906 0.33935 Eigenvalues --- 0.34034 0.34268 0.34272 0.34505 0.34581 Eigenvalues --- 0.34589 0.34602 0.34648 0.34913 0.35066 Eigenvalues --- 0.38220 0.46525 0.54211 0.56568 0.64566 Eigenvalues --- 0.93935 RFO step: Lambda=-2.36325358D-04 EMin= 2.30000003D-03 Quartic linear search produced a step of -0.51694. Iteration 1 RMS(Cart)= 0.13511867 RMS(Int)= 0.00460229 Iteration 2 RMS(Cart)= 0.02509690 RMS(Int)= 0.00012169 Iteration 3 RMS(Cart)= 0.00023528 RMS(Int)= 0.00002202 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85450 0.00002 -0.00014 0.00014 0.00000 2.85450 R2 2.06840 -0.00007 0.00021 -0.00028 -0.00007 2.06833 R3 2.07785 -0.00016 0.00026 -0.00045 -0.00019 2.07766 R4 2.07770 -0.00014 0.00019 -0.00036 -0.00017 2.07753 R5 2.53722 -0.00028 0.00022 -0.00048 -0.00026 2.53696 R6 2.85254 0.00003 -0.00011 0.00013 0.00003 2.85256 R7 2.84366 0.00023 -0.00040 0.00068 0.00028 2.84394 R8 2.06314 -0.00009 0.00024 -0.00034 -0.00010 2.06304 R9 2.94181 -0.00049 0.00125 -0.00177 -0.00052 2.94129 R10 2.07636 -0.00004 0.00020 -0.00023 -0.00003 2.07633 R11 2.06874 -0.00004 -0.00001 -0.00005 -0.00006 2.06868 R12 2.85582 0.00027 0.00069 -0.00015 0.00054 2.85636 R13 2.07765 -0.00019 0.00001 -0.00028 -0.00027 2.07738 R14 2.07171 -0.00006 0.00053 -0.00054 -0.00001 2.07170 R15 2.56374 0.00059 -0.00282 0.00353 0.00071 2.56445 R16 2.85081 -0.00030 -0.00142 0.00072 -0.00071 2.85010 R17 2.74131 -0.00535 -0.00156 -0.00529 -0.00685 2.73446 R18 2.04040 0.00557 0.01059 -0.00151 0.00908 2.04948 R19 2.58659 -0.01653 -0.01857 0.00538 -0.01319 2.57340 R20 2.05806 -0.00015 -0.00124 0.00089 -0.00035 2.05770 R21 2.83412 -0.01452 -0.01063 -0.01179 -0.02242 2.81170 R22 2.05493 0.00076 0.00165 -0.00040 0.00125 2.05618 R23 2.87218 0.00358 -0.00156 0.00691 0.00535 2.87753 R24 2.31366 0.00072 -0.00103 0.00161 0.00059 2.31424 R25 2.06311 -0.00050 0.00010 -0.00078 -0.00068 2.06243 R26 2.07487 0.00009 0.00040 -0.00022 0.00018 2.07505 R27 2.07429 0.00014 0.00030 -0.00006 0.00025 2.07454 R28 2.06290 -0.00055 -0.00020 -0.00059 -0.00079 2.06211 R29 2.07444 -0.00026 -0.00002 -0.00036 -0.00038 2.07406 R30 2.07753 -0.00032 0.00011 -0.00055 -0.00044 2.07708 R31 2.06455 0.00000 0.00016 -0.00013 0.00003 2.06458 R32 2.07720 -0.00018 0.00029 -0.00050 -0.00021 2.07698 R33 2.07711 -0.00010 0.00013 -0.00024 -0.00012 2.07699 A1 1.95365 0.00003 0.00012 0.00015 0.00027 1.95392 A2 1.93938 -0.00001 -0.00027 -0.00002 -0.00029 1.93910 A3 1.93969 -0.00004 -0.00009 -0.00014 -0.00023 1.93946 A4 1.88578 -0.00002 0.00016 -0.00002 0.00013 1.88592 A5 1.88594 -0.00002 0.00016 -0.00000 0.00016 1.88610 A6 1.85548 0.00006 -0.00006 0.00002 -0.00004 1.85544 A7 2.10662 0.00002 -0.00018 0.00016 -0.00002 2.10660 A8 1.99693 -0.00013 0.00055 -0.00062 -0.00007 1.99686 A9 2.17963 0.00011 -0.00037 0.00046 0.00009 2.17971 A10 2.24328 -0.00006 -0.00043 0.00012 -0.00031 2.24296 A11 2.04435 0.00012 -0.00008 0.00030 0.00022 2.04457 A12 1.99524 -0.00007 0.00051 -0.00043 0.00008 1.99532 A13 1.95454 -0.00014 -0.00006 -0.00024 -0.00030 1.95424 A14 1.90807 -0.00001 0.00012 0.00041 0.00053 1.90860 A15 1.94343 -0.00005 0.00041 -0.00072 -0.00031 1.94312 A16 1.88176 0.00009 0.00033 0.00070 0.00103 1.88279 A17 1.91463 0.00016 -0.00066 0.00007 -0.00059 1.91403 A18 1.85785 -0.00002 -0.00014 -0.00016 -0.00031 1.85754 A19 1.98100 0.00027 -0.00056 0.00127 0.00071 1.98171 A20 1.88475 0.00016 -0.00021 0.00006 -0.00015 1.88460 A21 1.89406 -0.00005 -0.00047 0.00023 -0.00024 1.89382 A22 1.92051 -0.00031 0.00045 -0.00136 -0.00090 1.91960 A23 1.91438 -0.00009 0.00123 0.00065 0.00188 1.91626 A24 1.86530 0.00001 -0.00047 -0.00099 -0.00146 1.86384 A25 2.08785 -0.00188 0.00209 -0.00502 -0.00293 2.08492 A26 2.01783 -0.00146 0.00187 -0.00406 -0.00219 2.01564 A27 2.17751 0.00334 -0.00396 0.00908 0.00512 2.18263 A28 2.18936 0.00437 0.01411 0.00163 0.01573 2.20509 A29 2.06138 -0.00084 -0.00314 0.00226 -0.00088 2.06050 A30 2.03244 -0.00353 -0.01097 -0.00389 -0.01486 2.01759 A31 2.30128 -0.02045 -0.06766 -0.00667 -0.07433 2.22695 A32 2.00806 0.01002 0.03933 0.00134 0.04067 2.04873 A33 1.97385 0.01043 0.02833 0.00532 0.03365 2.00750 A34 2.29282 -0.02041 -0.09485 0.00877 -0.08608 2.20674 A35 2.02185 0.00945 0.04879 -0.00700 0.04178 2.06363 A36 1.96852 0.01096 0.04606 -0.00176 0.04430 2.01281 A37 1.99315 0.00467 0.01976 -0.00415 0.01561 2.00876 A38 2.21382 -0.01646 -0.04216 -0.00372 -0.04588 2.16794 A39 2.07621 0.01179 0.02239 0.00786 0.03024 2.10646 A40 1.91937 -0.00141 -0.00020 -0.00462 -0.00481 1.91455 A41 1.92560 0.00109 -0.00038 0.00353 0.00315 1.92875 A42 1.92888 0.00109 -0.00009 0.00357 0.00348 1.93236 A43 1.91132 -0.00004 0.00040 -0.00070 -0.00030 1.91102 A44 1.91382 -0.00010 0.00059 -0.00073 -0.00014 1.91368 A45 1.86408 -0.00061 -0.00030 -0.00095 -0.00126 1.86282 A46 1.98004 0.00155 0.00021 0.00520 0.00541 1.98545 A47 1.94036 -0.00075 -0.00069 -0.00233 -0.00302 1.93735 A48 1.92122 -0.00039 -0.00153 -0.00115 -0.00268 1.91854 A49 1.88015 -0.00039 0.00078 -0.00074 0.00004 1.88019 A50 1.88237 -0.00039 0.00065 -0.00090 -0.00025 1.88212 A51 1.85439 0.00032 0.00069 -0.00039 0.00030 1.85469 A52 1.97974 0.00006 0.00006 0.00025 0.00031 1.98006 A53 1.93181 0.00002 -0.00025 0.00008 -0.00017 1.93164 A54 1.92948 0.00000 -0.00020 0.00001 -0.00020 1.92929 A55 1.88262 -0.00009 0.00030 -0.00025 0.00005 1.88266 A56 1.88036 -0.00003 0.00012 -0.00005 0.00007 1.88043 A57 1.85459 0.00003 -0.00001 -0.00007 -0.00008 1.85451 D1 0.00140 -0.00001 0.00005 -0.00015 -0.00010 0.00131 D2 3.13939 0.00000 -0.00007 -0.00147 -0.00154 3.13784 D3 2.11154 -0.00001 0.00015 -0.00009 0.00006 2.11161 D4 -1.03366 -0.00001 0.00003 -0.00141 -0.00138 -1.03504 D5 -2.10916 0.00003 -0.00016 -0.00016 -0.00032 -2.10948 D6 1.02882 0.00004 -0.00029 -0.00148 -0.00177 1.02706 D7 -3.12580 -0.00003 0.00004 -0.00061 -0.00057 -3.12637 D8 -0.01301 0.00003 -0.00020 -0.00121 -0.00140 -0.01441 D9 0.01980 -0.00004 0.00017 0.00086 0.00104 0.02083 D10 3.13259 0.00002 -0.00006 0.00026 0.00020 3.13279 D11 -3.13396 0.00001 0.00007 0.00198 0.00204 -3.13192 D12 -1.01511 -0.00005 0.00031 0.00189 0.00221 -1.01291 D13 1.03501 -0.00000 0.00002 0.00186 0.00188 1.03689 D14 0.00385 0.00002 -0.00006 0.00059 0.00053 0.00438 D15 2.12270 -0.00004 0.00019 0.00051 0.00069 2.12339 D16 -2.11036 0.00001 -0.00011 0.00047 0.00036 -2.11000 D17 1.88335 0.00020 -0.00153 -0.01604 -0.01757 1.86578 D18 -2.31551 0.00021 -0.00107 -0.01505 -0.01612 -2.33162 D19 -0.26760 0.00014 -0.00093 -0.01543 -0.01635 -0.28395 D20 -1.23012 0.00014 -0.00129 -0.01546 -0.01676 -1.24688 D21 0.85421 0.00015 -0.00083 -0.01447 -0.01531 0.83891 D22 2.90212 0.00008 -0.00069 -0.01485 -0.01554 2.88658 D23 3.08072 0.00004 0.00048 0.00638 0.00686 3.08759 D24 -1.06831 -0.00006 0.00053 0.00553 0.00607 -1.06224 D25 0.94768 0.00000 -0.00037 0.00452 0.00415 0.95183 D26 0.98100 0.00008 0.00015 0.00556 0.00571 0.98671 D27 3.11515 -0.00002 0.00020 0.00472 0.00491 3.12007 D28 -1.15205 0.00005 -0.00071 0.00371 0.00300 -1.14905 D29 -1.03534 -0.00002 0.00048 0.00534 0.00582 -1.02952 D30 1.09881 -0.00012 0.00054 0.00449 0.00502 1.10384 D31 3.11480 -0.00006 -0.00037 0.00348 0.00311 3.11790 D32 -1.84555 0.00009 -0.00056 -0.01024 -0.01080 -1.85635 D33 1.29607 0.00010 -0.00062 -0.01063 -0.01126 1.28482 D34 2.32343 -0.00008 -0.00023 -0.01020 -0.01043 2.31300 D35 -0.81814 -0.00007 -0.00029 -0.01059 -0.01089 -0.82902 D36 0.27619 0.00015 -0.00066 -0.00858 -0.00924 0.26695 D37 -2.86538 0.00016 -0.00072 -0.00898 -0.00970 -2.87507 D38 3.11809 0.00013 -0.00065 -0.00139 -0.00204 3.11605 D39 -0.02208 0.00008 -0.00053 -0.00159 -0.00212 -0.02420 D40 -0.02353 0.00012 -0.00059 -0.00095 -0.00154 -0.02507 D41 3.11948 0.00007 -0.00046 -0.00115 -0.00161 3.11787 D42 -3.07687 0.00002 0.00030 0.00999 0.01029 -3.06658 D43 -0.95467 0.00005 0.00096 0.01103 0.01198 -0.94269 D44 1.09532 -0.00025 0.00043 0.00841 0.00885 1.10417 D45 0.06475 0.00003 0.00024 0.00957 0.00981 0.07456 D46 2.18695 0.00007 0.00089 0.01061 0.01150 2.19845 D47 -2.04624 -0.00024 0.00037 0.00799 0.00836 -2.03788 D48 3.14090 -0.00002 0.00034 0.00245 0.00279 -3.13949 D49 -0.00249 0.00002 -0.00003 0.00096 0.00093 -0.00156 D50 -0.00209 0.00002 0.00022 0.00265 0.00287 0.00078 D51 3.13771 0.00007 -0.00015 0.00116 0.00101 3.13872 D52 -0.00039 0.00003 0.00020 0.00135 0.00155 0.00116 D53 3.14103 0.00000 0.00024 0.00108 0.00132 -3.14084 D54 -3.14022 -0.00002 0.00055 0.00282 0.00337 -3.13685 D55 0.00120 -0.00004 0.00059 0.00255 0.00314 0.00434 D56 3.13878 0.00001 0.00006 0.00002 0.00019 3.13897 D57 -0.00120 0.00001 0.00028 0.00748 0.00765 0.00645 D58 -0.00264 0.00003 0.00003 0.00028 0.00041 -0.00223 D59 3.14056 0.00003 0.00024 0.00774 0.00788 -3.13475 D60 3.12660 0.00000 0.00021 0.00250 0.00278 3.12938 D61 -1.04643 -0.00026 0.00033 0.00091 0.00131 -1.04512 D62 1.01119 0.00034 -0.00033 0.00413 0.00387 1.01506 D63 -0.01647 -0.00002 -0.00007 -0.00433 -0.00447 -0.02094 D64 2.09369 -0.00028 0.00005 -0.00592 -0.00594 2.08775 D65 -2.13187 0.00032 -0.00061 -0.00270 -0.00338 -2.13526 Item Value Threshold Converged? Maximum Force 0.020452 0.000450 NO RMS Force 0.003855 0.000300 NO Maximum Displacement 0.803852 0.001800 NO RMS Displacement 0.158219 0.001200 NO Predicted change in Energy=-4.414081D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138739 -0.004252 -0.015550 2 6 0 -0.092061 -0.000017 1.494260 3 6 0 1.082891 0.011138 2.143624 4 6 0 1.333656 -0.000969 3.627486 5 6 0 1.865732 -1.379355 4.116900 6 6 0 2.200148 -1.408759 5.590671 7 6 0 3.500128 -1.414272 5.980029 8 6 0 3.987197 -1.411350 7.342603 9 6 0 5.282877 -1.414448 7.761728 10 6 0 6.492096 -1.420221 6.894796 11 6 0 7.820426 -1.419060 7.639253 12 1 0 8.643599 -1.436096 6.922855 13 1 0 7.905144 -0.526769 8.273603 14 1 0 7.892938 -2.288539 8.305522 15 8 0 6.461680 -1.416399 5.670535 16 1 0 5.477663 -1.412220 8.832233 17 1 0 3.245347 -1.402520 8.139636 18 1 0 4.263392 -1.420315 5.209563 19 6 0 1.016053 -1.429409 6.524582 20 1 0 1.287649 -1.375557 7.580090 21 1 0 0.333116 -0.596847 6.312348 22 1 0 0.435382 -2.350241 6.372893 23 1 0 1.103043 -2.137683 3.889491 24 1 0 2.754433 -1.637891 3.529335 25 1 0 2.087448 0.758944 3.875614 26 1 0 0.430542 0.264786 4.186167 27 1 0 1.988780 0.002902 1.534417 28 6 0 -1.446682 -0.002316 2.160310 29 1 0 -1.394630 0.010498 3.251522 30 1 0 -2.037753 0.867427 1.840643 31 1 0 -2.021160 -0.890852 1.862841 32 1 0 0.863270 0.001395 -0.455891 33 1 0 -0.671669 -0.888895 -0.392616 34 1 0 -0.683925 0.870680 -0.397527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510537 0.000000 3 C 2.480857 1.342501 0.000000 4 C 3.929334 2.565798 1.504950 0.000000 5 C 4.794367 3.551586 2.537741 1.556464 0.000000 6 C 6.234802 4.900955 3.891851 2.566472 1.511523 7 C 7.153773 5.918282 4.753192 3.496496 2.478653 8 C 8.552525 7.268791 6.122732 4.778342 3.860933 9 C 9.584812 8.376856 7.157881 5.889502 4.996287 10 C 9.681210 8.633301 7.340431 6.268899 5.396445 11 C 11.133104 10.118403 8.811458 7.757800 6.918593 12 H 11.283665 10.384783 9.060896 8.145816 7.335945 13 H 11.562315 10.497249 9.187443 8.065192 7.381028 14 H 11.788386 10.742013 9.467537 8.375034 7.395836 15 O 8.825603 7.899299 6.588500 5.698608 4.851587 16 H 10.574007 9.319978 8.128805 6.801017 5.939823 17 H 8.939477 7.567452 6.528921 5.096902 4.252797 18 H 6.977521 5.898363 4.643773 3.619512 2.635216 19 C 6.792491 5.345579 4.612205 3.245686 2.553702 20 H 7.849127 6.390073 5.614268 4.185055 3.511108 21 H 6.373076 4.873494 4.279026 2.926540 2.789485 22 H 6.829750 5.440846 4.886931 3.723336 2.842187 23 H 4.619837 3.425641 2.768734 2.165034 1.099304 24 H 4.858542 3.863507 2.726452 2.169735 1.096294 25 H 4.547475 3.316191 2.137320 1.098744 2.163261 26 H 4.248633 2.754922 2.159138 1.094699 2.183522 27 H 2.632259 2.081230 1.091712 2.193203 2.931721 28 C 2.538717 1.509512 2.529664 3.143705 4.086143 29 H 3.500176 2.187411 2.713954 2.754092 3.648360 30 H 2.794911 2.158277 3.250146 3.913224 5.046442 31 H 2.803197 2.156585 3.244620 3.893668 4.519662 32 H 1.094511 2.171578 2.608794 4.110381 4.880760 33 H 1.099449 2.164799 3.212640 4.579406 5.197566 34 H 1.099382 2.165012 3.212149 4.585971 5.651855 6 7 8 9 10 6 C 0.000000 7 C 1.357047 0.000000 8 C 2.502562 1.447016 0.000000 9 C 3.770509 2.520445 1.361786 0.000000 10 C 4.485720 3.128691 2.544627 1.487889 0.000000 11 C 5.982000 4.627962 3.844698 2.540508 1.522721 12 H 6.579781 5.229216 4.675348 3.463904 2.151745 13 H 6.365768 5.045028 4.123051 2.815364 2.167042 14 H 6.368068 5.046687 4.117218 2.805739 2.169443 15 O 4.262287 2.977681 2.986453 2.400555 1.224644 16 H 4.609755 3.470695 2.107247 1.088085 2.186961 17 H 2.754941 2.174616 1.088890 2.072314 3.477258 18 H 2.098179 1.084540 2.150866 2.748259 2.794124 19 C 1.508210 2.543107 3.081750 4.442583 5.488551 20 H 2.188959 2.730706 2.710211 3.999544 5.249561 21 H 2.160053 3.287641 3.882931 5.222002 6.241012 22 H 2.147710 3.228474 3.799638 5.128623 6.149886 23 H 2.151507 3.261853 4.557399 5.743544 6.211964 24 H 2.146821 2.571374 4.013981 4.935190 5.034266 25 H 2.766417 3.338727 4.509904 5.480536 5.767594 26 H 2.811564 3.931862 5.042055 6.256966 6.849698 27 H 4.300077 4.904693 6.303079 7.186052 7.144144 28 C 5.200464 6.407402 7.639933 8.868876 9.351470 29 H 4.517559 5.782160 6.908159 8.183002 8.804593 30 H 6.099471 7.280714 8.471389 9.688025 10.175270 31 H 5.655474 6.907230 8.148562 9.403189 9.903349 32 H 6.351118 7.097760 8.518878 9.437521 9.366818 33 H 6.657126 7.634823 9.044977 10.110695 10.232703 34 H 7.026539 7.962445 9.323983 10.363300 10.484345 11 12 13 14 15 11 C 0.000000 12 H 1.091389 0.000000 13 H 1.098071 1.787935 0.000000 14 H 1.097801 1.789391 1.762102 0.000000 15 O 2.392080 2.515842 3.106604 3.122865 0.000000 16 H 2.629028 3.697221 2.643625 2.622768 3.311290 17 H 4.602392 5.533788 4.743269 4.734201 4.054806 18 H 4.307655 4.703385 4.842429 4.848957 2.246103 19 C 6.895078 7.637940 7.164734 7.155516 5.512206 20 H 6.533190 7.385501 6.707656 6.707432 5.515312 21 H 7.648303 8.375034 7.822215 7.999093 6.216341 22 H 7.550473 8.277255 7.920549 7.704155 6.138537 23 H 7.726602 8.158033 8.251306 8.101035 5.692746 24 H 6.527144 6.799925 7.090310 7.045534 4.286896 25 H 7.195535 7.555593 7.405467 7.912961 5.204591 26 H 8.328838 8.822515 8.555897 8.898085 6.434622 27 H 8.561489 8.682890 8.983347 9.271335 6.255295 28 C 10.858419 11.249503 11.184992 11.411352 8.767183 29 H 10.305973 10.785980 10.582804 10.820694 8.343217 30 H 11.663431 12.050991 11.924260 12.262684 9.598141 31 H 11.423781 11.816857 11.822095 11.905924 9.313072 32 H 10.768058 10.818770 11.228135 11.463961 8.419349 33 H 11.700756 11.857056 12.198205 12.286949 9.376819 34 H 11.922950 12.079401 12.284684 12.620869 9.649445 16 17 18 19 20 16 H 0.000000 17 H 2.337311 0.000000 18 H 3.820767 3.101945 0.000000 19 C 5.023099 2.752976 3.503508 0.000000 20 H 4.373263 2.036271 3.804793 1.091220 0.000000 21 H 5.786279 3.531173 4.164289 1.097545 1.767680 22 H 5.687956 3.451877 4.107525 1.099145 1.770224 23 H 6.640354 4.815980 3.499287 2.730005 3.772988 24 H 5.965538 4.642335 2.268802 3.469428 4.316119 25 H 6.385577 4.918795 3.356087 3.599140 4.349588 26 H 7.061991 5.131565 4.310179 2.946405 3.865756 27 H 8.211759 6.868995 4.550396 5.281993 6.240344 28 C 9.718485 7.728392 6.626734 5.210424 6.223855 29 H 8.966431 6.886194 6.155840 4.312499 5.277525 30 H 10.514781 8.528841 7.502521 6.044872 7.002180 31 H 10.250688 8.209510 7.139781 5.589860 6.623450 32 H 10.467100 9.029306 6.758658 7.127240 8.164134 33 H 11.098919 9.402455 7.484761 7.140601 8.224342 34 H 11.329841 9.669011 7.820746 7.489721 8.519100 21 22 23 24 25 21 H 0.000000 22 H 1.757417 0.000000 23 H 2.972743 2.580357 0.000000 24 H 3.832976 3.737815 1.762552 0.000000 25 H 3.294468 4.316568 3.059361 2.511890 0.000000 26 H 2.296203 3.408836 2.512395 3.074422 1.756694 27 H 5.092106 5.600105 3.303483 2.694090 2.462222 28 C 4.556376 5.176946 3.748460 4.711549 4.001482 29 H 3.566879 4.320300 3.355601 4.473152 3.615872 30 H 5.268896 6.083673 4.805524 5.665099 4.601105 31 H 5.042535 5.339006 3.927154 5.112881 4.863511 32 H 6.815278 7.235024 4.849277 4.705931 4.564474 33 H 6.786120 7.009508 4.800574 5.261261 5.342835 34 H 6.943373 7.580618 5.533717 5.790983 5.094382 26 27 28 29 30 26 H 0.000000 27 H 3.086821 0.000000 28 C 2.774780 3.492015 0.000000 29 H 2.066271 3.794202 1.092527 0.000000 30 H 3.457910 4.129667 1.099093 1.771585 0.000000 31 H 3.569899 4.121441 1.099095 1.770143 1.758497 32 H 4.669618 2.286505 3.490043 4.340865 3.800002 33 H 4.848825 3.403932 2.811423 3.822476 3.152507 34 H 4.755985 3.410103 2.808282 3.815832 2.615772 31 32 33 34 31 H 0.000000 32 H 3.806909 0.000000 33 H 2.628348 1.775573 0.000000 34 H 3.162349 1.775634 1.759625 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 -5.360671 -1.691668 0.224329 2 6 0 -4.351598 -0.619390 -0.112886 3 6 0 -3.056302 -0.927119 -0.285570 4 6 0 -1.908935 -0.006922 -0.604411 5 6 0 -0.977612 0.209711 0.623712 6 6 0 0.228467 1.069605 0.322619 7 6 0 1.451918 0.491243 0.221415 8 6 0 2.695132 1.163404 -0.089183 9 6 0 3.934209 0.609293 -0.199225 10 6 0 4.278723 -0.827294 -0.022186 11 6 0 5.751584 -1.165881 -0.208519 12 1 0 5.906671 -2.234117 -0.047431 13 1 0 6.083466 -0.895832 -1.219799 14 1 0 6.373355 -0.592939 0.491699 15 8 0 3.464903 -1.702831 0.244055 16 1 0 4.770592 1.262242 -0.440162 17 1 0 2.654160 2.237821 -0.261322 18 1 0 1.525602 -0.578408 0.384644 19 6 0 -0.049854 2.542541 0.156205 20 1 0 0.826068 3.125527 -0.133016 21 1 0 -0.828656 2.712930 -0.598144 22 1 0 -0.436089 2.959390 1.097045 23 1 0 -1.574398 0.667117 1.425645 24 1 0 -0.652222 -0.770661 0.990934 25 1 0 -1.305668 -0.443511 -1.412308 26 1 0 -2.264883 0.960798 -0.972085 27 1 0 -2.771597 -1.973304 -0.157988 28 6 0 -4.933169 0.768187 -0.235499 29 1 0 -4.191722 1.529499 -0.489026 30 1 0 -5.718585 0.793244 -1.003938 31 1 0 -5.414009 1.069351 0.705831 32 1 0 -4.897317 -2.680396 0.299657 33 1 0 -5.862482 -1.476914 1.178716 34 1 0 -6.152860 -1.743463 -0.536193 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5152799 0.2014276 0.1814868 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 810.1853215737 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= 1.54D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513764/Gau-14317.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.005369 0.000022 0.004992 Ang= 0.84 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) = -582.616983486 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0100 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 -0.000256110 -0.000159230 -0.000078133 2 6 0.000304072 0.000548542 0.000228897 3 6 -0.000020739 -0.000131268 -0.000425879 4 6 0.000241696 -0.000397775 0.000620311 5 6 -0.000150836 0.000370691 -0.000857990 6 6 0.000016629 -0.000003714 0.001869230 7 6 0.000554526 0.000252865 -0.000518814 8 6 0.002273305 0.000110603 0.002788397 9 6 0.001131047 -0.000381381 -0.006836064 10 6 -0.003420497 0.000812245 0.005703091 11 6 0.000434158 -0.000123744 0.000472588 12 1 0.000181394 -0.000044641 -0.000007722 13 1 -0.000016843 -0.000045406 -0.000330323 14 1 0.000067096 -0.000030728 -0.000334880 15 8 0.000056066 -0.000361680 -0.002089736 16 1 -0.000745467 0.000073191 0.000009433 17 1 -0.001193509 -0.000173747 -0.000709981 18 1 0.000713335 0.000168180 0.000436678 19 6 0.000047723 -0.000251963 -0.000897805 20 1 0.000095463 -0.000012483 0.000309391 21 1 0.000168445 0.000031944 0.000242976 22 1 -0.000075689 0.000076493 0.000107013 23 1 -0.000144923 -0.000035125 0.000201243 24 1 0.000022580 -0.000069617 0.000366828 25 1 -0.000150596 0.000031831 -0.000097729 26 1 -0.000175720 -0.000016569 -0.000215031 27 1 -0.000030628 -0.000206766 0.000091436 28 6 -0.000107127 -0.000065822 -0.000246626 29 1 -0.000005998 0.000011985 0.000003550 30 1 0.000043902 -0.000026180 0.000113861 31 1 0.000011348 0.000015894 0.000060662 32 1 -0.000049081 -0.000005075 0.000015725 33 1 0.000082509 0.000038430 -0.000017549 34 1 0.000098467 0.000000019 0.000022952 ------------------------------------------------------------------- Cartesian Forces: Max 0.006836064 RMS 0.001095367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004180482 RMS 0.000612919 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= -3.89D-03 DEPred=-4.41D-04 R= 8.82D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 5.0454D-01 4.9786D-01 Trust test= 8.82D+00 RLast= 1.66D-01 DXMaxT set to 4.98D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00524 0.00608 0.00628 0.00642 Eigenvalues --- 0.00671 0.00688 0.00706 0.00913 0.01209 Eigenvalues --- 0.01257 0.01440 0.01588 0.01857 0.02083 Eigenvalues --- 0.02084 0.02700 0.02753 0.02845 0.03948 Eigenvalues --- 0.04091 0.05398 0.05448 0.06807 0.06827 Eigenvalues --- 0.06976 0.07179 0.07210 0.07260 0.07267 Eigenvalues --- 0.07316 0.09230 0.09420 0.12786 0.12917 Eigenvalues --- 0.15879 0.15980 0.15997 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 --- 0.16048 0.21347 0.21875 0.21921 0.21971 Eigenvalues --- 0.22001 0.22783 0.24923 0.24992 0.25000 Eigenvalues --- 0.25000 0.25000 0.26977 0.28847 0.30813 Eigenvalues --- 0.31159 0.31311 0.31412 0.31645 0.31920 Eigenvalues --- 0.33703 0.33719 0.33733 0.33738 0.33739 Eigenvalues --- 0.33761 0.33793 0.33825 0.33889 0.33934 Eigenvalues --- 0.33969 0.34042 0.34268 0.34273 0.34505 Eigenvalues --- 0.34581 0.34602 0.34654 0.34908 0.35059 Eigenvalues --- 0.35735 0.38463 0.54219 0.56567 0.57186 Eigenvalues --- 0.93910 RFO step: Lambda=-2.72896514D-04 EMin= 2.30068247D-03 Quartic linear search produced a step of -0.00793. Iteration 1 RMS(Cart)= 0.02578807 RMS(Int)= 0.00016508 Iteration 2 RMS(Cart)= 0.00034071 RMS(Int)= 0.00002666 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85450 0.00006 -0.00000 0.00019 0.00019 2.85470 R2 2.06833 -0.00005 0.00000 -0.00016 -0.00016 2.06817 R3 2.07766 -0.00006 0.00000 -0.00020 -0.00020 2.07745 R4 2.07753 -0.00006 0.00000 -0.00018 -0.00018 2.07736 R5 2.53696 -0.00016 0.00000 -0.00029 -0.00029 2.53667 R6 2.85256 0.00002 -0.00000 0.00008 0.00008 2.85264 R7 2.84394 0.00021 -0.00000 0.00069 0.00068 2.84463 R8 2.06304 -0.00008 0.00000 -0.00022 -0.00022 2.06281 R9 2.94129 -0.00034 0.00000 -0.00129 -0.00129 2.94000 R10 2.07633 -0.00010 0.00000 -0.00031 -0.00031 2.07602 R11 2.06868 0.00003 0.00000 0.00009 0.00009 2.06877 R12 2.85636 0.00027 -0.00000 0.00086 0.00086 2.85722 R13 2.07738 0.00008 0.00000 0.00024 0.00024 2.07762 R14 2.07170 -0.00016 0.00000 -0.00048 -0.00048 2.07121 R15 2.56445 -0.00037 -0.00001 -0.00062 -0.00062 2.56382 R16 2.85010 -0.00033 0.00001 -0.00104 -0.00104 2.84907 R17 2.73446 -0.00167 0.00005 -0.00456 -0.00450 2.72996 R18 2.04948 0.00019 -0.00007 0.00066 0.00059 2.05008 R19 2.57340 -0.00325 0.00010 -0.00602 -0.00592 2.56749 R20 2.05770 0.00029 0.00000 0.00084 0.00084 2.05855 R21 2.81170 -0.00418 0.00018 -0.01299 -0.01281 2.79889 R22 2.05618 -0.00012 -0.00001 -0.00034 -0.00035 2.05583 R23 2.87753 0.00048 -0.00004 0.00179 0.00175 2.87927 R24 2.31424 0.00209 -0.00000 0.00225 0.00225 2.31649 R25 2.06243 0.00014 0.00001 0.00039 0.00039 2.06282 R26 2.07505 -0.00023 -0.00000 -0.00068 -0.00068 2.07438 R27 2.07454 -0.00017 -0.00000 -0.00051 -0.00051 2.07403 R28 2.06211 0.00032 0.00001 0.00091 0.00091 2.06302 R29 2.07406 -0.00013 0.00000 -0.00039 -0.00039 2.07367 R30 2.07708 -0.00004 0.00000 -0.00013 -0.00013 2.07696 R31 2.06458 0.00000 -0.00000 0.00001 0.00001 2.06459 R32 2.07698 -0.00008 0.00000 -0.00024 -0.00024 2.07674 R33 2.07699 -0.00004 0.00000 -0.00011 -0.00011 2.07688 A1 1.95392 -0.00003 -0.00000 -0.00035 -0.00036 1.95356 A2 1.93910 0.00008 0.00000 0.00063 0.00063 1.93973 A3 1.93946 -0.00001 0.00000 -0.00004 -0.00004 1.93943 A4 1.88592 -0.00004 -0.00000 -0.00035 -0.00035 1.88557 A5 1.88610 -0.00003 -0.00000 -0.00045 -0.00045 1.88565 A6 1.85544 0.00003 0.00000 0.00057 0.00057 1.85601 A7 2.10660 0.00013 0.00000 0.00052 0.00052 2.10712 A8 1.99686 -0.00011 0.00000 -0.00046 -0.00046 1.99639 A9 2.17971 -0.00001 -0.00000 -0.00004 -0.00005 2.17967 A10 2.24296 -0.00010 0.00000 -0.00046 -0.00046 2.24251 A11 2.04457 0.00012 -0.00000 0.00067 0.00067 2.04524 A12 1.99532 -0.00001 -0.00000 -0.00016 -0.00016 1.99516 A13 1.95424 0.00003 0.00000 0.00001 0.00001 1.95426 A14 1.90860 -0.00008 -0.00000 -0.00183 -0.00184 1.90676 A15 1.94312 -0.00017 0.00000 -0.00097 -0.00097 1.94215 A16 1.88279 -0.00005 -0.00001 -0.00070 -0.00071 1.88207 A17 1.91403 0.00025 0.00000 0.00294 0.00295 1.91698 A18 1.85754 0.00003 0.00000 0.00055 0.00055 1.85809 A19 1.98171 0.00046 -0.00001 0.00196 0.00196 1.98367 A20 1.88460 -0.00001 0.00000 0.00167 0.00167 1.88627 A21 1.89382 0.00000 0.00000 0.00006 0.00006 1.89388 A22 1.91960 -0.00019 0.00001 -0.00061 -0.00061 1.91899 A23 1.91626 -0.00040 -0.00001 -0.00411 -0.00413 1.91213 A24 1.86384 0.00013 0.00001 0.00109 0.00110 1.86494 A25 2.08492 -0.00003 0.00002 -0.00028 -0.00026 2.08466 A26 2.01564 0.00017 0.00002 0.00055 0.00056 2.01620 A27 2.18263 -0.00013 -0.00004 -0.00027 -0.00031 2.18231 A28 2.20509 -0.00186 -0.00012 -0.00816 -0.00829 2.19681 A29 2.06050 0.00176 0.00001 0.00944 0.00945 2.06995 A30 2.01759 0.00010 0.00012 -0.00128 -0.00116 2.01643 A31 2.22695 -0.00092 0.00059 -0.00538 -0.00479 2.22216 A32 2.04873 -0.00094 -0.00032 -0.00600 -0.00633 2.04240 A33 2.00750 0.00186 -0.00027 0.01139 0.01112 2.01862 A34 2.20674 0.00200 0.00068 0.00801 0.00869 2.21543 A35 2.06363 -0.00176 -0.00033 -0.00879 -0.00912 2.05451 A36 2.01281 -0.00025 -0.00035 0.00078 0.00043 2.01324 A37 2.00876 0.00083 -0.00012 0.00357 0.00326 2.01201 A38 2.16794 -0.00029 0.00036 -0.00182 -0.00165 2.16628 A39 2.10646 -0.00054 -0.00024 -0.00146 -0.00189 2.10457 A40 1.91455 0.00012 0.00004 0.00006 0.00010 1.91465 A41 1.92875 -0.00012 -0.00002 -0.00028 -0.00031 1.92844 A42 1.93236 -0.00004 -0.00003 0.00004 0.00001 1.93237 A43 1.91102 -0.00006 0.00000 -0.00079 -0.00079 1.91023 A44 1.91368 -0.00015 0.00000 -0.00156 -0.00156 1.91212 A45 1.86282 0.00025 0.00001 0.00255 0.00256 1.86538 A46 1.98545 -0.00013 -0.00004 -0.00107 -0.00111 1.98434 A47 1.93735 0.00007 0.00002 0.00034 0.00036 1.93771 A48 1.91854 0.00025 0.00002 0.00197 0.00199 1.92053 A49 1.88019 -0.00011 -0.00000 -0.00150 -0.00150 1.87868 A50 1.88212 -0.00008 0.00000 -0.00051 -0.00051 1.88162 A51 1.85469 -0.00001 -0.00000 0.00082 0.00082 1.85551 A52 1.98006 -0.00004 -0.00000 -0.00042 -0.00042 1.97964 A53 1.93164 0.00006 0.00000 0.00041 0.00042 1.93205 A54 1.92929 0.00005 0.00000 0.00048 0.00048 1.92977 A55 1.88266 -0.00006 -0.00000 -0.00065 -0.00065 1.88202 A56 1.88043 -0.00003 -0.00000 -0.00029 -0.00030 1.88013 A57 1.85451 0.00001 0.00000 0.00048 0.00049 1.85499 D1 0.00131 -0.00002 0.00000 -0.00003 -0.00003 0.00128 D2 3.13784 0.00002 0.00001 0.00293 0.00294 3.14079 D3 2.11161 -0.00004 -0.00000 -0.00028 -0.00028 2.11132 D4 -1.03504 -0.00000 0.00001 0.00268 0.00269 -1.03235 D5 -2.10948 0.00004 0.00000 0.00081 0.00082 -2.10867 D6 1.02706 0.00008 0.00001 0.00377 0.00379 1.03084 D7 -3.12637 0.00002 0.00000 0.00114 0.00115 -3.12522 D8 -0.01441 0.00006 0.00001 0.00354 0.00355 -0.01086 D9 0.02083 -0.00002 -0.00001 -0.00214 -0.00215 0.01868 D10 3.13279 0.00002 -0.00000 0.00025 0.00025 3.13304 D11 -3.13192 -0.00002 -0.00002 -0.00284 -0.00286 -3.13478 D12 -1.01291 -0.00008 -0.00002 -0.00367 -0.00369 -1.01660 D13 1.03689 0.00000 -0.00001 -0.00252 -0.00254 1.03436 D14 0.00438 0.00002 -0.00000 0.00026 0.00026 0.00463 D15 2.12339 -0.00004 -0.00001 -0.00057 -0.00057 2.12281 D16 -2.11000 0.00005 -0.00000 0.00058 0.00058 -2.10942 D17 1.86578 0.00030 0.00014 0.02474 0.02488 1.89066 D18 -2.33162 0.00020 0.00013 0.02266 0.02279 -2.30884 D19 -0.28395 0.00008 0.00013 0.02162 0.02175 -0.26221 D20 -1.24688 0.00026 0.00013 0.02239 0.02253 -1.22435 D21 0.83891 0.00016 0.00012 0.02031 0.02043 0.85934 D22 2.88658 0.00004 0.00012 0.01927 0.01939 2.90597 D23 3.08759 -0.00015 -0.00005 -0.01549 -0.01554 3.07204 D24 -1.06224 -0.00010 -0.00005 -0.01378 -0.01382 -1.07606 D25 0.95183 0.00005 -0.00003 -0.01159 -0.01162 0.94021 D26 0.98671 -0.00004 -0.00005 -0.01276 -0.01281 0.97390 D27 3.12007 0.00002 -0.00004 -0.01105 -0.01109 3.10897 D28 -1.14905 0.00017 -0.00002 -0.00886 -0.00889 -1.15794 D29 -1.02952 -0.00017 -0.00005 -0.01458 -0.01463 -1.04415 D30 1.10384 -0.00012 -0.00004 -0.01287 -0.01291 1.09093 D31 3.11790 0.00003 -0.00002 -0.01068 -0.01070 3.10720 D32 -1.85635 0.00014 0.00009 0.01649 0.01658 -1.83977 D33 1.28482 0.00020 0.00009 0.02126 0.02135 1.30617 D34 2.31300 -0.00003 0.00008 0.01344 0.01352 2.32652 D35 -0.82902 0.00003 0.00009 0.01821 0.01830 -0.81073 D36 0.26695 0.00016 0.00007 0.01491 0.01498 0.28193 D37 -2.87507 0.00022 0.00008 0.01968 0.01976 -2.85531 D38 3.11605 0.00022 0.00002 0.00945 0.00947 3.12552 D39 -0.02420 0.00019 0.00002 0.00812 0.00813 -0.01606 D40 -0.02507 0.00015 0.00001 0.00419 0.00421 -0.02087 D41 3.11787 0.00012 0.00001 0.00286 0.00287 3.12074 D42 -3.06658 -0.00007 -0.00008 -0.01369 -0.01377 -3.08035 D43 -0.94269 -0.00025 -0.00009 -0.01617 -0.01627 -0.95896 D44 1.10417 -0.00006 -0.00007 -0.01374 -0.01381 1.09036 D45 0.07456 -0.00001 -0.00008 -0.00861 -0.00869 0.06587 D46 2.19845 -0.00018 -0.00009 -0.01110 -0.01119 2.18726 D47 -2.03788 0.00000 -0.00007 -0.00866 -0.00873 -2.04661 D48 -3.13949 -0.00007 -0.00002 -0.00350 -0.00351 3.14018 D49 -0.00156 0.00002 -0.00001 0.00094 0.00093 -0.00063 D50 0.00078 -0.00005 -0.00002 -0.00219 -0.00221 -0.00142 D51 3.13872 0.00005 -0.00001 0.00225 0.00223 3.14095 D52 0.00116 -0.00003 -0.00001 -0.00047 -0.00047 0.00069 D53 -3.14084 -0.00004 -0.00001 -0.00075 -0.00075 -3.14158 D54 -3.13685 -0.00012 -0.00003 -0.00479 -0.00483 3.14151 D55 0.00434 -0.00013 -0.00002 -0.00507 -0.00510 -0.00076 D56 3.13897 0.00011 -0.00000 0.01614 0.01614 -3.12808 D57 0.00645 -0.00016 -0.00006 -0.02009 -0.02015 -0.01370 D58 -0.00223 0.00011 -0.00000 0.01641 0.01641 0.01418 D59 -3.13475 -0.00015 -0.00006 -0.01982 -0.01988 3.12856 D60 3.12938 -0.00014 -0.00002 -0.01619 -0.01621 3.11317 D61 -1.04512 -0.00022 -0.00001 -0.01732 -0.01733 -1.06245 D62 1.01506 -0.00001 -0.00003 -0.01431 -0.01434 1.00073 D63 -0.02094 0.00012 0.00004 0.01864 0.01868 -0.00226 D64 2.08775 0.00004 0.00005 0.01752 0.01757 2.10532 D65 -2.13526 0.00025 0.00003 0.02053 0.02056 -2.11470 Item Value Threshold Converged? Maximum Force 0.004180 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.098552 0.001800 NO RMS Displacement 0.025769 0.001200 NO Predicted change in Energy=-1.431757D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128873 -0.008274 -0.019688 2 6 0 -0.089286 0.005199 1.490373 3 6 0 1.081996 -0.008623 2.145968 4 6 0 1.323908 -0.018119 3.631684 5 6 0 1.852809 -1.395024 4.126509 6 6 0 2.199427 -1.418532 5.598032 7 6 0 3.502250 -1.409368 5.976517 8 6 0 3.988511 -1.410201 7.336853 9 6 0 5.283179 -1.402745 7.748829 10 6 0 6.490220 -1.391237 6.890569 11 6 0 7.818901 -1.403387 7.636192 12 1 0 8.642569 -1.422830 6.920107 13 1 0 7.909864 -0.514505 8.273833 14 1 0 7.885528 -2.277463 8.296588 15 8 0 6.462645 -1.400836 5.665084 16 1 0 5.473293 -1.404705 8.819986 17 1 0 3.241325 -1.418367 8.129507 18 1 0 4.266607 -1.400521 5.206719 19 6 0 1.024198 -1.457040 6.541640 20 1 0 1.305996 -1.412104 7.595388 21 1 0 0.334891 -0.625930 6.346012 22 1 0 0.447173 -2.379598 6.387045 23 1 0 1.086412 -2.152838 3.909486 24 1 0 2.737829 -1.660182 3.536823 25 1 0 2.077800 0.741154 3.880743 26 1 0 0.417733 0.251809 4.183458 27 1 0 1.990981 -0.040322 1.542379 28 6 0 -1.447119 0.037381 2.149162 29 1 0 -1.400076 0.053599 3.240560 30 1 0 -2.015953 0.919550 1.823692 31 1 0 -2.040890 -0.838700 1.852851 32 1 0 0.875127 -0.030761 -0.454721 33 1 0 -0.681632 -0.881717 -0.393997 34 1 0 -0.649330 0.877754 -0.410218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510640 0.000000 3 C 2.481183 1.342348 0.000000 4 C 3.929782 2.565711 1.505312 0.000000 5 C 4.800113 3.561119 2.537480 1.555781 0.000000 6 C 6.242482 4.913051 3.892716 2.567920 1.511977 7 C 7.148608 5.918244 4.742660 3.489841 2.478586 8 C 8.546166 7.267263 6.112081 4.771402 3.855874 9 C 9.569990 8.367434 7.140417 5.877406 4.988857 10 C 9.668331 8.625662 7.326100 6.260716 5.398668 11 C 11.123217 10.114080 8.801921 7.754998 6.921864 12 H 11.273860 10.381068 9.052881 8.145535 7.342057 13 H 11.561144 10.501039 9.188386 8.072841 7.393479 14 H 11.770314 10.729993 9.448058 8.361867 7.386606 15 O 8.814985 7.895121 6.578283 5.696774 4.859818 16 H 10.558130 9.308777 8.110181 6.786640 5.927623 17 H 8.930620 7.562910 6.515583 5.086020 4.237041 18 H 6.969500 5.895853 4.631126 3.612651 2.644486 19 C 6.817589 5.375248 4.628519 3.260087 2.554075 20 H 7.875213 6.420807 5.631706 4.201722 3.511754 21 H 6.412388 4.914822 4.310407 2.952146 2.796743 22 H 6.855744 5.472882 4.900128 3.733264 2.838172 23 H 4.638370 3.448405 2.776270 2.165780 1.099430 24 H 4.857525 3.867044 2.721012 2.168995 1.096038 25 H 4.543612 3.309344 2.136173 1.098580 2.162007 26 H 4.246511 2.751470 2.158805 1.094746 2.185119 27 H 2.633413 2.081415 1.091594 2.193325 2.920965 28 C 2.538457 1.509552 2.529535 3.143174 4.105022 29 H 3.499857 2.187159 2.713427 2.752855 3.669425 30 H 2.796423 2.158515 3.250024 3.911870 5.062365 31 H 2.802109 2.156922 3.244590 3.893516 4.543117 32 H 1.094429 2.171354 2.608997 4.110994 4.879010 33 H 1.099342 2.165259 3.213114 4.579749 5.207865 34 H 1.099289 2.165006 3.212047 4.586200 5.657572 6 7 8 9 10 6 C 0.000000 7 C 1.356718 0.000000 8 C 2.494873 1.444633 0.000000 9 C 3.759748 2.512537 1.358655 0.000000 10 C 4.481328 3.124705 2.541274 1.481111 0.000000 11 C 5.977693 4.624720 3.842075 2.538223 1.523646 12 H 6.577384 5.226225 4.672697 3.460157 2.152784 13 H 6.370735 5.050297 4.130038 2.822069 2.167364 14 H 6.352299 5.034823 4.106090 2.799534 2.170062 15 O 4.263782 2.976743 2.986007 2.394397 1.225833 16 H 4.593405 3.459819 2.098640 1.087899 2.181048 17 H 2.737502 2.168762 1.089336 2.077096 3.477214 18 H 2.103968 1.084854 2.148232 2.737836 2.789245 19 C 1.507662 2.542121 3.069480 4.427095 5.477543 20 H 2.188080 2.728422 2.694946 3.980153 5.231958 21 H 2.159673 3.283666 3.865978 5.201623 6.226580 22 H 2.148624 3.231621 3.792485 5.118169 6.144006 23 H 2.151557 3.265217 4.551982 5.737251 6.218363 24 H 2.144027 2.568920 4.008357 4.928090 5.039879 25 H 2.761904 3.323563 4.497092 5.461945 5.751138 26 H 2.822320 3.935583 5.045457 6.254757 6.848587 27 H 4.288499 4.880553 6.280336 7.156450 7.118374 28 C 5.226058 6.421681 7.652039 8.872831 9.355385 29 H 4.547666 5.801598 6.925258 8.192150 8.812882 30 H 6.122230 7.288373 8.477988 9.683885 10.167003 31 H 5.687080 6.932293 8.170347 9.419272 9.922889 32 H 6.349448 7.082595 8.503213 9.413368 9.345237 33 H 6.670314 7.639813 9.047407 10.107228 10.235232 34 H 7.034729 7.953423 9.314582 10.342408 10.460545 11 12 13 14 15 11 C 0.000000 12 H 1.091597 0.000000 13 H 1.097712 1.787313 0.000000 14 H 1.097529 1.788353 1.763272 0.000000 15 O 2.392635 2.515480 3.112170 3.117352 0.000000 16 H 2.627404 3.695157 2.650965 2.618116 3.306394 17 H 4.604106 5.534989 4.757421 4.725948 4.055933 18 H 4.303619 4.699494 4.844124 4.838688 2.243364 19 C 6.882508 7.627843 7.162490 7.129571 5.508921 20 H 6.513039 7.367593 6.699033 6.673138 5.506108 21 H 7.634095 8.365533 7.817232 7.971475 6.213977 22 H 7.540275 8.268258 7.920246 7.680229 6.137191 23 H 7.731522 8.166534 8.263847 8.092600 5.705394 24 H 6.533610 6.809471 7.106461 7.038124 4.297791 25 H 7.187676 7.550944 7.408704 7.895659 5.196042 26 H 8.332967 8.828454 8.570323 8.892863 6.439519 27 H 8.541495 8.664578 8.976107 9.239578 6.232452 28 C 10.864734 11.255929 11.196843 11.412609 8.774653 29 H 10.316682 10.796927 10.598659 10.826805 8.355602 30 H 11.657853 12.044264 11.924038 12.253921 9.593076 31 H 11.444710 11.838691 11.847009 11.921642 9.335910 32 H 10.750022 10.800884 11.220927 11.435856 8.399373 33 H 11.705347 11.862953 12.209830 12.282940 9.382038 34 H 11.902070 12.056772 12.272365 12.593954 9.627121 16 17 18 19 20 16 H 0.000000 17 H 2.336370 0.000000 18 H 3.809436 3.097452 0.000000 19 C 4.998804 2.727355 3.506911 0.000000 20 H 4.343507 2.007690 3.804089 1.091702 0.000000 21 H 5.755884 3.500881 4.166097 1.097341 1.766933 22 H 5.668465 3.430368 4.115804 1.099078 1.770231 23 H 6.627023 4.794964 3.516026 2.723278 3.766004 24 H 5.954816 4.626524 2.278846 3.465072 4.310874 25 H 6.366333 4.906049 3.337043 3.608671 4.362429 26 H 7.056919 5.131614 4.311739 2.974725 3.898575 27 H 8.182395 6.844897 4.522831 5.285298 6.244190 28 C 9.719650 7.737263 6.637988 5.256859 6.272322 29 H 8.972171 6.900079 6.171835 4.365349 5.332508 30 H 10.509000 8.536283 7.503210 6.095058 7.055808 31 H 10.262761 8.224003 7.165793 5.635766 6.671370 32 H 10.442750 9.011843 6.740199 7.141818 8.179120 33 H 11.092975 9.398282 7.491479 7.165467 8.249985 34 H 11.308970 9.661070 7.804292 7.521988 8.553157 21 22 23 24 25 21 H 0.000000 22 H 1.757738 0.000000 23 H 2.972019 2.568725 0.000000 24 H 3.838662 3.726718 1.763170 0.000000 25 H 3.314242 4.321988 3.059226 2.514027 0.000000 26 H 2.335365 3.432341 2.510880 3.075173 1.756962 27 H 5.114730 5.596994 3.299115 2.675730 2.467020 28 C 4.607504 5.233525 3.783461 4.724522 3.989827 29 H 3.621562 4.385561 3.390937 4.488550 3.602525 30 H 5.326007 6.146182 4.838881 5.673472 4.584986 31 H 5.087053 5.396641 3.966954 5.132909 4.855089 32 H 6.848069 7.246374 4.857381 4.696498 4.564923 33 H 6.821032 7.035651 4.823038 5.267834 5.340560 34 H 6.991167 7.616788 5.554920 5.787323 5.086084 26 27 28 29 30 26 H 0.000000 27 H 3.088001 0.000000 28 C 2.768034 3.492099 0.000000 29 H 2.057371 3.793667 1.092532 0.000000 30 H 3.455025 4.129893 1.098966 1.771070 0.000000 31 H 3.558900 4.121867 1.099037 1.769909 1.758669 32 H 4.669235 2.287713 3.489652 4.340364 3.801658 33 H 4.842167 3.405931 2.810403 3.821123 3.153272 34 H 4.757341 3.409802 2.809470 3.817202 2.619115 31 32 33 34 31 H 0.000000 32 H 3.805365 0.000000 33 H 2.626358 1.775194 0.000000 34 H 3.162932 1.775204 1.759843 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 -5.354992 -1.698028 0.233262 2 6 0 -4.352052 -0.623905 -0.116602 3 6 0 -3.051458 -0.921634 -0.263944 4 6 0 -1.909503 0.003853 -0.588560 5 6 0 -0.978242 0.231303 0.636786 6 6 0 0.234960 1.079040 0.327663 7 6 0 1.451186 0.487905 0.217947 8 6 0 2.693306 1.158048 -0.090294 9 6 0 3.925343 0.597057 -0.205698 10 6 0 4.270725 -0.833786 -0.041113 11 6 0 5.746786 -1.170676 -0.212125 12 1 0 5.902513 -2.237973 -0.044166 13 1 0 6.086857 -0.906130 -1.221749 14 1 0 6.360624 -0.594557 0.492049 15 8 0 3.459983 -1.708725 0.241459 16 1 0 4.759619 1.253094 -0.444699 17 1 0 2.648513 2.234777 -0.249356 18 1 0 1.523462 -0.583658 0.371039 19 6 0 -0.027279 2.555323 0.169990 20 1 0 0.856861 3.130288 -0.112012 21 1 0 -0.799246 2.739268 -0.587894 22 1 0 -0.413083 2.971904 1.111047 23 1 0 -1.571737 0.702133 1.433548 24 1 0 -0.656393 -0.745632 1.015350 25 1 0 -1.304884 -0.435503 -1.393719 26 1 0 -2.272395 0.966415 -0.963064 27 1 0 -2.757403 -1.961568 -0.110167 28 6 0 -4.945799 0.754623 -0.277452 29 1 0 -4.208176 1.517670 -0.536867 30 1 0 -5.719684 0.755608 -1.057726 31 1 0 -5.442968 1.071512 0.650065 32 1 0 -4.882527 -2.679508 0.339324 33 1 0 -5.872327 -1.465769 1.175054 34 1 0 -6.135376 -1.777316 -0.536901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5067129 0.2016106 0.1815594 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 810.3288484673 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= 1.51D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513764/Gau-14317.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001157 -0.000028 0.000270 Ang= 0.14 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) = -582.617093316 A.U. after 11 cycles NFock= 11 Conv=0.60D-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 -0.000057180 0.000053906 -0.000015604 2 6 0.000048622 0.000162981 0.000057617 3 6 -0.000192551 -0.000179671 -0.000087211 4 6 0.000259806 -0.000062381 0.000205635 5 6 -0.000078698 0.000299230 -0.000497754 6 6 -0.000266126 -0.000506414 0.000433467 7 6 -0.000087596 0.000397072 -0.000764261 8 6 -0.000063335 0.000050522 0.001221251 9 6 0.001145793 0.001136771 -0.001302773 10 6 -0.001057032 -0.003744986 0.002274967 11 6 0.000170056 0.001285371 -0.000006248 12 1 -0.000042711 0.000026833 -0.000041897 13 1 0.000207819 -0.000011839 0.000091215 14 1 -0.000187892 -0.000035408 -0.000207511 15 8 0.000266555 0.001301960 -0.001361461 16 1 -0.000065126 0.000073698 0.000296433 17 1 0.000174556 -0.000122284 -0.000271816 18 1 0.000024880 -0.000030372 0.000048530 19 6 0.000082634 -0.000135461 -0.000194547 20 1 -0.000256101 -0.000026838 -0.000028543 21 1 -0.000005165 0.000178979 -0.000025452 22 1 -0.000014342 0.000102529 -0.000022971 23 1 0.000014399 0.000064582 0.000111930 24 1 0.000024422 -0.000054610 0.000007935 25 1 -0.000046958 0.000170432 0.000046577 26 1 -0.000013698 -0.000175088 0.000041352 27 1 0.000042025 -0.000232796 0.000050058 28 6 -0.000054837 -0.000046827 -0.000066030 29 1 -0.000052005 0.000015909 -0.000014073 30 1 0.000009777 0.000015170 0.000028839 31 1 0.000011323 0.000010203 -0.000010519 32 1 0.000025138 0.000002264 -0.000020085 33 1 0.000016915 0.000008228 0.000040525 34 1 0.000016632 0.000008338 -0.000017574 ------------------------------------------------------------------- Cartesian Forces: Max 0.003744986 RMS 0.000576922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001345169 RMS 0.000260385 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= -1.10D-04 DEPred=-1.43D-04 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.3731D-01 3.2113D-01 Trust test= 7.67D-01 RLast= 1.07D-01 DXMaxT set to 4.98D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00229 0.00491 0.00528 0.00628 0.00635 Eigenvalues --- 0.00642 0.00681 0.00912 0.01156 0.01252 Eigenvalues --- 0.01428 0.01467 0.01588 0.01852 0.02086 Eigenvalues --- 0.02088 0.02704 0.02746 0.02849 0.03961 Eigenvalues --- 0.04096 0.05385 0.05447 0.06801 0.06829 Eigenvalues --- 0.06980 0.07158 0.07183 0.07259 0.07262 Eigenvalues --- 0.07327 0.09236 0.09402 0.12782 0.12930 Eigenvalues --- 0.14053 0.15962 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16071 Eigenvalues --- 0.16409 0.20219 0.21923 0.21978 0.22005 Eigenvalues --- 0.22369 0.23005 0.24736 0.25000 0.25000 Eigenvalues --- 0.25002 0.25976 0.26917 0.28553 0.30753 Eigenvalues --- 0.31055 0.31308 0.31409 0.31522 0.31859 Eigenvalues --- 0.32170 0.33703 0.33719 0.33737 0.33739 Eigenvalues --- 0.33750 0.33761 0.33804 0.33877 0.33922 Eigenvalues --- 0.33952 0.34038 0.34269 0.34273 0.34505 Eigenvalues --- 0.34581 0.34602 0.34667 0.34943 0.35146 Eigenvalues --- 0.35417 0.39400 0.54422 0.55603 0.56580 Eigenvalues --- 0.92763 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.01831930D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.25603 -0.25603 Iteration 1 RMS(Cart)= 0.05235731 RMS(Int)= 0.00079938 Iteration 2 RMS(Cart)= 0.00135656 RMS(Int)= 0.00015773 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00015773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85470 0.00001 0.00005 0.00019 0.00024 2.85494 R2 2.06817 0.00003 -0.00004 -0.00006 -0.00010 2.06807 R3 2.07745 -0.00003 -0.00005 -0.00024 -0.00030 2.07716 R4 2.07736 0.00001 -0.00004 -0.00014 -0.00018 2.07717 R5 2.53667 0.00004 -0.00007 -0.00019 -0.00026 2.53641 R6 2.85264 0.00005 0.00002 0.00020 0.00022 2.85286 R7 2.84463 0.00008 0.00018 0.00078 0.00095 2.84558 R8 2.06281 0.00001 -0.00006 -0.00016 -0.00021 2.06260 R9 2.94000 -0.00030 -0.00033 -0.00199 -0.00232 2.93768 R10 2.07602 0.00010 -0.00008 -0.00002 -0.00010 2.07592 R11 2.06877 -0.00001 0.00002 0.00005 0.00007 2.06884 R12 2.85722 0.00014 0.00022 0.00108 0.00130 2.85853 R13 2.07762 -0.00008 0.00006 -0.00000 0.00006 2.07768 R14 2.07121 0.00003 -0.00012 -0.00033 -0.00045 2.07076 R15 2.56382 0.00046 -0.00016 0.00026 0.00010 2.56392 R16 2.84907 -0.00002 -0.00027 -0.00092 -0.00119 2.84788 R17 2.72996 0.00083 -0.00115 -0.00213 -0.00328 2.72668 R18 2.05008 -0.00002 0.00015 0.00071 0.00086 2.05094 R19 2.56749 0.00034 -0.00151 -0.00461 -0.00612 2.56136 R20 2.05855 -0.00032 0.00022 -0.00006 0.00016 2.05870 R21 2.79889 -0.00097 -0.00328 -0.01359 -0.01687 2.78202 R22 2.05583 0.00028 -0.00009 0.00041 0.00032 2.05615 R23 2.87927 0.00004 0.00045 0.00174 0.00219 2.88146 R24 2.31649 0.00135 0.00058 0.00305 0.00362 2.32011 R25 2.06282 -0.00000 0.00010 0.00028 0.00038 2.06320 R26 2.07438 0.00006 -0.00017 -0.00040 -0.00057 2.07380 R27 2.07403 -0.00011 -0.00013 -0.00067 -0.00081 2.07322 R28 2.06302 -0.00009 0.00023 0.00049 0.00072 2.06374 R29 2.07367 0.00014 -0.00010 0.00002 -0.00008 2.07359 R30 2.07696 -0.00008 -0.00003 -0.00031 -0.00034 2.07662 R31 2.06459 -0.00002 0.00000 -0.00003 -0.00003 2.06456 R32 2.07674 -0.00000 -0.00006 -0.00021 -0.00027 2.07647 R33 2.07688 -0.00001 -0.00003 -0.00012 -0.00015 2.07673 A1 1.95356 0.00001 -0.00009 -0.00023 -0.00032 1.95324 A2 1.93973 -0.00005 0.00016 0.00021 0.00037 1.94010 A3 1.93943 0.00003 -0.00001 0.00015 0.00014 1.93957 A4 1.88557 0.00001 -0.00009 -0.00028 -0.00037 1.88520 A5 1.88565 -0.00002 -0.00011 -0.00043 -0.00055 1.88510 A6 1.85601 0.00002 0.00015 0.00059 0.00073 1.85675 A7 2.10712 -0.00011 0.00013 0.00007 0.00020 2.10733 A8 1.99639 -0.00013 -0.00012 -0.00080 -0.00092 1.99547 A9 2.17967 0.00023 -0.00001 0.00073 0.00072 2.18039 A10 2.24251 0.00027 -0.00012 0.00062 0.00050 2.24301 A11 2.04524 -0.00006 0.00017 0.00043 0.00060 2.04584 A12 1.99516 -0.00020 -0.00004 -0.00098 -0.00102 1.99414 A13 1.95426 -0.00008 0.00000 -0.00031 -0.00030 1.95395 A14 1.90676 0.00004 -0.00047 -0.00109 -0.00156 1.90520 A15 1.94215 0.00005 -0.00025 -0.00069 -0.00094 1.94121 A16 1.88207 0.00003 -0.00018 -0.00031 -0.00049 1.88158 A17 1.91698 -0.00002 0.00075 0.00197 0.00273 1.91971 A18 1.85809 -0.00001 0.00014 0.00044 0.00058 1.85867 A19 1.98367 -0.00018 0.00050 0.00082 0.00132 1.98499 A20 1.88627 0.00007 0.00043 0.00129 0.00172 1.88799 A21 1.89388 0.00009 0.00002 0.00090 0.00092 1.89480 A22 1.91899 -0.00003 -0.00016 -0.00147 -0.00163 1.91737 A23 1.91213 0.00007 -0.00106 -0.00266 -0.00371 1.90842 A24 1.86494 -0.00001 0.00028 0.00122 0.00150 1.86644 A25 2.08466 -0.00027 -0.00007 -0.00120 -0.00127 2.08339 A26 2.01620 -0.00062 0.00014 -0.00166 -0.00152 2.01468 A27 2.18231 0.00089 -0.00008 0.00288 0.00280 2.18511 A28 2.19681 0.00051 -0.00212 -0.00425 -0.00638 2.19043 A29 2.06995 -0.00020 0.00242 0.00700 0.00942 2.07937 A30 2.01643 -0.00031 -0.00030 -0.00275 -0.00305 2.01338 A31 2.22216 -0.00007 -0.00123 -0.00690 -0.00813 2.21403 A32 2.04240 -0.00003 -0.00162 -0.00382 -0.00544 2.03696 A33 2.01862 0.00010 0.00285 0.01071 0.01355 2.03218 A34 2.21543 0.00046 0.00223 0.00568 0.00791 2.22334 A35 2.05451 -0.00035 -0.00234 -0.00738 -0.00972 2.04479 A36 2.01324 -0.00011 0.00011 0.00170 0.00181 2.01505 A37 2.01201 0.00031 0.00083 0.00499 0.00470 2.01671 A38 2.16628 0.00020 -0.00042 -0.00146 -0.00302 2.16327 A39 2.10457 -0.00048 -0.00048 -0.00126 -0.00288 2.10168 A40 1.91465 -0.00010 0.00003 -0.00079 -0.00077 1.91388 A41 1.92844 0.00043 -0.00008 0.00246 0.00238 1.93083 A42 1.93237 -0.00041 0.00000 -0.00218 -0.00218 1.93019 A43 1.91023 -0.00009 -0.00020 -0.00070 -0.00090 1.90933 A44 1.91212 0.00012 -0.00040 -0.00133 -0.00174 1.91038 A45 1.86538 0.00005 0.00066 0.00260 0.00326 1.86864 A46 1.98434 0.00038 -0.00028 0.00143 0.00114 1.98548 A47 1.93771 -0.00020 0.00009 -0.00108 -0.00099 1.93671 A48 1.92053 -0.00001 0.00051 0.00153 0.00204 1.92258 A49 1.87868 -0.00011 -0.00038 -0.00185 -0.00224 1.87645 A50 1.88162 -0.00011 -0.00013 -0.00056 -0.00069 1.88093 A51 1.85551 0.00003 0.00021 0.00043 0.00064 1.85614 A52 1.97964 0.00008 -0.00011 0.00008 -0.00003 1.97961 A53 1.93205 -0.00001 0.00011 0.00024 0.00035 1.93240 A54 1.92977 -0.00002 0.00012 0.00028 0.00041 1.93017 A55 1.88202 -0.00005 -0.00017 -0.00080 -0.00097 1.88105 A56 1.88013 -0.00001 -0.00008 -0.00022 -0.00030 1.87983 A57 1.85499 0.00001 0.00012 0.00041 0.00054 1.85553 D1 0.00128 0.00002 -0.00001 0.00078 0.00078 0.00205 D2 3.14079 0.00000 0.00075 0.00212 0.00287 -3.13953 D3 2.11132 0.00000 -0.00007 0.00042 0.00035 2.11167 D4 -1.03235 -0.00001 0.00069 0.00175 0.00244 -1.02991 D5 -2.10867 0.00001 0.00021 0.00139 0.00160 -2.10707 D6 1.03084 -0.00000 0.00097 0.00272 0.00369 1.03453 D7 -3.12522 -0.00006 0.00029 -0.00160 -0.00131 -3.12653 D8 -0.01086 -0.00003 0.00091 0.00198 0.00289 -0.00797 D9 0.01868 -0.00005 -0.00055 -0.00308 -0.00363 0.01505 D10 3.13304 -0.00001 0.00006 0.00051 0.00057 3.13361 D11 -3.13478 0.00001 -0.00073 -0.00266 -0.00339 -3.13817 D12 -1.01660 -0.00000 -0.00094 -0.00347 -0.00441 -1.02101 D13 1.03436 -0.00001 -0.00065 -0.00263 -0.00328 1.03108 D14 0.00463 -0.00001 0.00007 -0.00126 -0.00120 0.00343 D15 2.12281 -0.00002 -0.00015 -0.00207 -0.00222 2.12059 D16 -2.10942 -0.00003 0.00015 -0.00124 -0.00109 -2.11051 D17 1.89066 0.00014 0.00637 0.03571 0.04208 1.93274 D18 -2.30884 0.00016 0.00583 0.03442 0.04025 -2.26859 D19 -0.26221 0.00019 0.00557 0.03388 0.03944 -0.22276 D20 -1.22435 0.00011 0.00577 0.03219 0.03796 -1.18639 D21 0.85934 0.00012 0.00523 0.03090 0.03613 0.89547 D22 2.90597 0.00016 0.00496 0.03036 0.03532 2.94129 D23 3.07204 0.00007 -0.00398 -0.00624 -0.01022 3.06183 D24 -1.07606 -0.00004 -0.00354 -0.00663 -0.01017 -1.08623 D25 0.94021 0.00004 -0.00297 -0.00404 -0.00701 0.93320 D26 0.97390 0.00005 -0.00328 -0.00450 -0.00778 0.96611 D27 3.10897 -0.00006 -0.00284 -0.00490 -0.00774 3.10124 D28 -1.15794 0.00002 -0.00228 -0.00230 -0.00458 -1.16252 D29 -1.04415 0.00006 -0.00375 -0.00590 -0.00965 -1.05380 D30 1.09093 -0.00005 -0.00331 -0.00630 -0.00960 1.08132 D31 3.10720 0.00003 -0.00274 -0.00370 -0.00644 3.10076 D32 -1.83977 0.00005 0.00424 0.01823 0.02247 -1.81730 D33 1.30617 -0.00006 0.00547 0.01494 0.02041 1.32658 D34 2.32652 0.00010 0.00346 0.01706 0.02053 2.34704 D35 -0.81073 -0.00001 0.00469 0.01378 0.01847 -0.79226 D36 0.28193 0.00009 0.00384 0.01801 0.02184 0.30377 D37 -2.85531 -0.00002 0.00506 0.01472 0.01978 -2.83553 D38 3.12552 -0.00004 0.00243 0.00418 0.00661 3.13213 D39 -0.01606 -0.00006 0.00208 0.00248 0.00456 -0.01150 D40 -0.02087 0.00007 0.00108 0.00779 0.00887 -0.01200 D41 3.12074 0.00006 0.00073 0.00609 0.00682 3.12756 D42 -3.08035 0.00005 -0.00353 -0.01248 -0.01600 -3.09635 D43 -0.95896 0.00003 -0.00417 -0.01469 -0.01885 -0.97781 D44 1.09036 -0.00007 -0.00353 -0.01387 -0.01740 1.07296 D45 0.06587 -0.00007 -0.00222 -0.01596 -0.01819 0.04768 D46 2.18726 -0.00008 -0.00286 -0.01817 -0.02103 2.16623 D47 -2.04661 -0.00018 -0.00223 -0.01735 -0.01958 -2.06619 D48 3.14018 -0.00001 -0.00090 -0.00255 -0.00343 3.13675 D49 -0.00063 0.00003 0.00024 0.00234 0.00257 0.00194 D50 -0.00142 0.00001 -0.00056 -0.00090 -0.00145 -0.00287 D51 3.14095 0.00005 0.00057 0.00399 0.00455 -3.13769 D52 0.00069 -0.00004 -0.00012 -0.00144 -0.00154 -0.00086 D53 -3.14158 -0.00004 -0.00019 -0.00140 -0.00157 3.14003 D54 3.14151 -0.00008 -0.00124 -0.00628 -0.00753 3.13398 D55 -0.00076 -0.00007 -0.00131 -0.00623 -0.00756 -0.00832 D56 -3.12808 -0.00052 0.00413 -0.04779 -0.04364 3.11147 D57 -0.01370 0.00056 -0.00516 0.04805 0.04287 0.02917 D58 0.01418 -0.00053 0.00420 -0.04783 -0.04361 -0.02943 D59 3.12856 0.00055 -0.00509 0.04801 0.04290 -3.11173 D60 3.11317 0.00047 -0.00415 0.05112 0.04697 -3.12305 D61 -1.06245 0.00057 -0.00444 0.05132 0.04687 -1.01557 D62 1.00073 0.00065 -0.00367 0.05472 0.05104 1.05177 D63 -0.00226 -0.00058 0.00478 -0.04103 -0.03624 -0.03849 D64 2.10532 -0.00048 0.00450 -0.04084 -0.03633 2.06898 D65 -2.11470 -0.00040 0.00526 -0.03743 -0.03216 -2.14686 Item Value Threshold Converged? Maximum Force 0.001345 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.212973 0.001800 NO RMS Displacement 0.052500 0.001200 NO Predicted change in Energy=-1.561831D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114822 -0.014394 -0.020765 2 6 0 -0.079092 0.014273 1.489307 3 6 0 1.087707 -0.052350 2.149359 4 6 0 1.324987 -0.055807 3.636358 5 6 0 1.837234 -1.434444 4.139940 6 6 0 2.193110 -1.451676 5.610048 7 6 0 3.498618 -1.431654 5.978922 8 6 0 3.985730 -1.433280 7.337107 9 6 0 5.280960 -1.418914 7.736259 10 6 0 6.479561 -1.399500 6.881683 11 6 0 7.812676 -1.344907 7.619824 12 1 0 8.631245 -1.315271 6.897957 13 1 0 7.862119 -0.457506 8.263547 14 1 0 7.930067 -2.221000 8.269682 15 8 0 6.446391 -1.364078 5.654892 16 1 0 5.470528 -1.421195 8.807683 17 1 0 3.235179 -1.454138 8.126457 18 1 0 4.264735 -1.414494 5.210373 19 6 0 1.022934 -1.493937 6.558759 20 1 0 1.309089 -1.460370 7.612152 21 1 0 0.338569 -0.655977 6.375643 22 1 0 0.438852 -2.410939 6.398964 23 1 0 1.060132 -2.184726 3.934992 24 1 0 2.716729 -1.716441 3.550246 25 1 0 2.087603 0.695907 3.881525 26 1 0 0.420244 0.229637 4.182719 27 1 0 1.996240 -0.134924 1.550125 28 6 0 -1.436325 0.121027 2.141699 29 1 0 -1.392971 0.143983 3.233114 30 1 0 -1.957971 1.028563 1.807521 31 1 0 -2.072954 -0.726000 1.850227 32 1 0 0.888012 -0.094317 -0.451575 33 1 0 -0.710879 -0.861986 -0.387523 34 1 0 -0.586225 0.893354 -0.423254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510767 0.000000 3 C 2.481321 1.342209 0.000000 4 C 3.930562 2.566355 1.505816 0.000000 5 C 4.810252 3.577281 2.536609 1.554552 0.000000 6 C 6.252870 4.928733 3.893122 2.568567 1.512667 7 C 7.145756 5.920081 4.730807 3.479258 2.478319 8 C 8.542017 7.267390 6.100675 4.761568 3.852002 9 C 9.552935 8.355154 7.117888 5.858069 4.979258 10 C 9.646150 8.607694 7.299438 6.237570 5.391621 11 C 11.090270 10.085168 8.764811 7.721392 6.915455 12 H 11.227408 10.338817 9.002729 8.099733 7.333447 13 H 11.509030 10.448719 9.134556 8.019123 7.365988 14 H 11.760989 10.729238 9.432884 8.353612 7.402436 15 O 8.779763 7.863451 6.536427 5.658164 4.852252 16 H 10.541191 9.296100 8.088024 6.767007 5.915135 17 H 8.925950 7.562564 6.504025 5.075938 4.224566 18 H 6.964597 5.895468 4.617224 3.600788 2.653109 19 C 6.839128 5.402638 4.639524 3.271067 2.552903 20 H 7.898088 6.449097 5.645675 4.216633 3.512246 21 H 6.444473 4.949743 4.334404 2.972694 2.801853 22 H 6.874802 5.500422 4.903376 3.736826 2.830584 23 H 4.662496 3.480632 2.781415 2.166016 1.099461 24 H 4.864850 3.880651 2.717608 2.168425 1.095797 25 H 4.536856 3.298772 2.135434 1.098527 2.160522 26 H 4.244422 2.747760 2.158605 1.094782 2.186060 27 H 2.634162 2.081577 1.091482 2.192991 2.901925 28 C 2.537905 1.509667 2.529991 3.144856 4.138677 29 H 3.499496 2.187227 2.714191 2.754962 3.707828 30 H 2.797783 2.158757 3.249828 3.911306 5.090203 31 H 2.800228 2.157256 3.245468 3.896849 4.586311 32 H 1.094377 2.171199 2.608926 4.111402 4.876368 33 H 1.099185 2.165520 3.213439 4.581080 5.226711 34 H 1.099193 2.165146 3.211657 4.586294 5.666969 6 7 8 9 10 6 C 0.000000 7 C 1.356769 0.000000 8 C 2.489289 1.442895 0.000000 9 C 3.749223 2.503026 1.355416 0.000000 10 C 4.471403 3.114808 2.535300 1.472182 0.000000 11 C 5.969098 4.616403 3.838393 2.535472 1.524804 12 H 6.567108 5.215556 4.667718 3.455127 2.153393 13 H 6.337752 5.020818 4.103270 2.804411 2.169877 14 H 6.370102 5.050582 4.128922 2.818803 2.169187 15 O 4.254419 2.966298 2.981525 2.386069 1.227751 16 H 4.579003 3.448249 2.089824 1.088067 2.174418 17 H 2.723642 2.163749 1.089419 2.082959 3.475409 18 H 2.110155 1.085310 2.145040 2.722652 2.774700 19 C 1.507033 2.543443 3.063929 4.418475 5.466990 20 H 2.188605 2.731722 2.690871 3.974026 5.222171 21 H 2.158378 3.277953 3.851025 5.182720 6.206504 22 H 2.149417 3.240000 3.796876 5.120399 6.143793 23 H 2.151003 3.269707 4.549525 5.731622 6.218503 24 H 2.141743 2.567280 4.003856 4.917979 5.035656 25 H 2.758811 3.304022 4.480779 5.434058 5.716728 26 H 2.829688 3.932254 5.042633 6.242751 6.830360 27 H 4.272653 4.853132 6.255634 7.120833 7.079889 28 C 5.260764 6.441178 7.668560 8.876511 9.350974 29 H 4.588672 5.826640 6.947009 8.201361 8.813124 30 H 6.151607 7.295726 8.483193 9.671722 10.140738 31 H 5.732553 6.970402 8.204496 9.444870 9.945586 32 H 6.347359 7.067887 8.488359 9.385796 9.313731 33 H 6.689674 7.653497 9.058390 10.109804 10.238785 34 H 7.044473 7.942259 9.302645 10.312522 10.418475 11 12 13 14 15 11 C 0.000000 12 H 1.091799 0.000000 13 H 1.097408 1.786660 0.000000 14 H 1.097103 1.787071 1.764813 0.000000 15 O 2.393337 2.514196 3.103425 3.126138 0.000000 16 H 2.627259 3.694375 2.635240 2.641679 3.300858 17 H 4.606744 5.535885 4.735044 4.759261 4.053224 18 H 4.289310 4.682328 4.814444 4.841950 2.227052 19 C 6.873767 7.617964 7.124250 7.152927 5.499793 20 H 6.504617 7.358335 6.661250 6.696884 5.498364 21 H 7.608212 8.335224 7.759341 7.979193 6.190830 22 H 7.549848 8.280385 7.899206 7.723598 6.143295 23 H 7.738226 8.176605 8.245405 8.123230 5.713432 24 H 6.532089 6.808055 7.090498 7.050287 4.296984 25 H 7.135564 7.480839 7.340131 7.867570 5.136867 26 H 8.303068 8.785203 8.515094 8.894174 6.404815 27 H 8.493305 8.603244 8.920909 9.204045 6.177682 28 C 10.849094 11.226794 11.147771 11.435321 8.757012 29 H 10.305530 10.772437 10.551006 10.857218 8.342352 30 H 11.613861 11.980717 11.845794 12.251224 9.547789 31 H 11.462853 11.849333 11.828290 11.979352 9.352104 32 H 10.708054 10.745417 11.167964 11.409366 8.354447 33 H 11.704777 11.855757 12.186095 12.306911 9.380265 34 H 11.842401 11.976640 12.192615 12.561591 9.565435 16 17 18 19 20 16 H 0.000000 17 H 2.337079 0.000000 18 H 3.794024 3.092750 0.000000 19 C 4.984380 2.711694 3.511941 0.000000 20 H 4.329942 1.993582 3.808739 1.092085 0.000000 21 H 5.730391 3.477464 4.165091 1.097299 1.765761 22 H 5.665622 3.423323 4.128320 1.098899 1.769949 23 H 6.616471 4.778385 3.534025 2.713434 3.756086 24 H 5.942325 4.612949 2.289873 3.459711 4.306519 25 H 6.339822 4.894801 3.310519 3.618911 4.378721 26 H 7.044211 5.129525 4.305735 2.996583 3.925199 27 H 8.148454 6.820808 4.492302 5.280213 6.243169 28 C 9.722058 7.753800 6.654072 5.307210 6.321707 29 H 8.979600 6.922323 6.192579 4.424849 5.389903 30 H 10.496960 8.547605 7.501333 6.150046 7.110711 31 H 10.285602 8.252122 7.206311 5.687225 6.721406 32 H 10.416041 8.996717 6.723301 7.149959 8.189450 33 H 11.093886 9.402652 7.509889 7.187232 8.272432 34 H 11.280585 9.654605 7.784326 7.552288 8.584870 21 22 23 24 25 21 H 0.000000 22 H 1.757980 0.000000 23 H 2.968923 2.551140 0.000000 24 H 3.842278 3.712983 1.763983 0.000000 25 H 3.332767 4.325317 3.058856 2.514948 0.000000 26 H 2.366411 3.447424 2.509975 3.075887 1.757330 27 H 5.128839 5.578255 3.281093 2.649675 2.476701 28 C 4.656207 5.296361 3.842485 4.754803 3.971844 29 H 3.676092 4.461592 3.454450 4.522320 3.583217 30 H 5.383262 6.217417 4.894926 5.694291 4.558379 31 H 5.128327 5.462527 4.036131 5.178040 4.843369 32 H 6.872281 7.245575 4.862242 4.689355 4.564999 33 H 6.847203 7.055320 4.854921 5.290048 5.336974 34 H 7.034250 7.649300 5.583850 5.788716 5.071436 26 27 28 29 30 26 H 0.000000 27 H 3.089857 0.000000 28 C 2.761233 3.492560 0.000000 29 H 2.048617 3.794337 1.092517 0.000000 30 H 3.454816 4.129860 1.098822 1.770317 0.000000 31 H 3.545391 4.122836 1.098958 1.769639 1.758845 32 H 4.669093 2.288367 3.489124 4.340115 3.803156 33 H 4.833031 3.407579 2.808834 3.819192 3.153987 34 H 4.761143 3.408917 2.810364 3.818563 2.622275 31 32 33 34 31 H 0.000000 32 H 3.803240 0.000000 33 H 2.623216 1.774788 0.000000 34 H 3.162497 1.774732 1.760123 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 -5.345149 -1.700610 0.251803 2 6 0 -4.346310 -0.631032 -0.123349 3 6 0 -3.038130 -0.916419 -0.216877 4 6 0 -1.898745 0.007627 -0.556616 5 6 0 -0.974130 0.264282 0.666432 6 6 0 0.245005 1.099423 0.343303 7 6 0 1.454767 0.495423 0.231576 8 6 0 2.697004 1.159206 -0.081768 9 6 0 3.919567 0.585014 -0.194890 10 6 0 4.258338 -0.837460 -0.024238 11 6 0 5.722104 -1.197094 -0.254633 12 1 0 5.861477 -2.271838 -0.122254 13 1 0 6.035920 -0.910792 -1.266490 14 1 0 6.367679 -0.655600 0.447972 15 8 0 3.434559 -1.713486 0.223423 16 1 0 4.754373 1.238400 -0.439991 17 1 0 2.650661 2.236283 -0.238587 18 1 0 1.526761 -0.576266 0.387125 19 6 0 -0.008079 2.575270 0.173089 20 1 0 0.881520 3.145243 -0.103309 21 1 0 -0.768929 2.756962 -0.596430 22 1 0 -0.403264 3.001699 1.105594 23 1 0 -1.568768 0.758361 1.448163 24 1 0 -0.654836 -0.702594 1.071371 25 1 0 -1.289131 -0.447803 -1.348901 26 1 0 -2.265450 0.959215 -0.954807 27 1 0 -2.734668 -1.943026 -0.003993 28 6 0 -4.954063 0.728813 -0.369417 29 1 0 -4.219414 1.489815 -0.642837 30 1 0 -5.702108 0.680671 -1.172861 31 1 0 -5.484626 1.082712 0.525550 32 1 0 -4.862792 -2.667943 0.422861 33 1 0 -5.894035 -1.428369 1.164390 34 1 0 -6.099912 -1.831905 -0.536435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4880742 0.2024295 0.1821037 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 810.7338572978 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= 1.48D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513764/Gau-14317.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999995 0.002992 0.000006 0.000553 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) = -582.616911998 A.U. after 13 cycles NFock= 13 Conv=0.49D-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 0.000202972 0.000183761 0.000035473 2 6 -0.000224048 -0.000132134 -0.000090638 3 6 -0.000327563 -0.000140478 0.000351535 4 6 0.000174461 0.000341090 -0.000416848 5 6 -0.000014000 -0.000057268 0.000070677 6 6 -0.000147203 -0.000446340 -0.001058469 7 6 -0.001101956 0.000007493 -0.000763310 8 6 -0.002803004 -0.000351435 -0.001323859 9 6 0.000445736 -0.002137257 0.005528757 10 6 0.002054321 0.007944285 -0.002411799 11 6 -0.000102522 -0.002501385 -0.000662626 12 1 -0.000227455 -0.000071517 -0.000048434 13 1 -0.000461532 -0.000018227 -0.000032094 14 1 0.000403877 -0.000042753 0.000546836 15 8 0.000933175 -0.002724624 -0.000049929 16 1 0.000686185 -0.000330010 0.000372660 17 1 0.001336034 0.000531714 0.000403236 18 1 -0.000882944 -0.000147835 -0.000293884 19 6 0.000144539 -0.000050365 0.000596950 20 1 -0.000318178 -0.000049628 -0.000251036 21 1 -0.000156168 0.000230545 -0.000252441 22 1 0.000024374 0.000077999 -0.000137702 23 1 0.000155413 0.000106171 -0.000084507 24 1 -0.000000583 -0.000012078 -0.000356931 25 1 0.000054202 0.000274066 0.000171780 26 1 0.000135726 -0.000295547 0.000241971 27 1 0.000104910 -0.000222789 -0.000027238 28 6 0.000047337 -0.000030097 0.000143114 29 1 -0.000050003 0.000011246 -0.000009980 30 1 -0.000019544 0.000064722 -0.000072396 31 1 -0.000000690 -0.000003596 -0.000092819 32 1 0.000083637 0.000002359 -0.000044356 33 1 -0.000077625 -0.000029439 0.000054927 34 1 -0.000071881 0.000019350 -0.000036617 ------------------------------------------------------------------- Cartesian Forces: Max 0.007944285 RMS 0.001183839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004523269 RMS 0.000730053 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= 1.81D-04 DEPred=-1.56D-04 R=-1.16D+00 Trust test=-1.16D+00 RLast= 1.84D-01 DXMaxT set to 2.49D-01 ITU= -1 1 1 0 0 Eigenvalues --- 0.00235 0.00452 0.00527 0.00627 0.00630 Eigenvalues --- 0.00642 0.00680 0.00913 0.01226 0.01263 Eigenvalues --- 0.01440 0.01585 0.01847 0.02089 0.02093 Eigenvalues --- 0.02663 0.02696 0.02849 0.03300 0.03956 Eigenvalues --- 0.04097 0.05379 0.05446 0.06791 0.06830 Eigenvalues --- 0.06983 0.07166 0.07205 0.07256 0.07280 Eigenvalues --- 0.07319 0.09247 0.09425 0.12791 0.12937 Eigenvalues --- 0.14183 0.15956 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16060 0.16341 Eigenvalues --- 0.16498 0.19915 0.21925 0.21983 0.22020 Eigenvalues --- 0.22038 0.23164 0.24572 0.24994 0.25000 Eigenvalues --- 0.25001 0.26039 0.26890 0.28346 0.30471 Eigenvalues --- 0.30944 0.31307 0.31383 0.31450 0.31735 Eigenvalues --- 0.31952 0.33702 0.33719 0.33737 0.33740 Eigenvalues --- 0.33753 0.33761 0.33813 0.33887 0.33925 Eigenvalues --- 0.33966 0.34040 0.34269 0.34274 0.34505 Eigenvalues --- 0.34580 0.34599 0.34650 0.34879 0.34967 Eigenvalues --- 0.35274 0.40466 0.54417 0.56339 0.56774 Eigenvalues --- 0.92247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-5.01930032D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.39019 0.33952 0.27029 Iteration 1 RMS(Cart)= 0.01919368 RMS(Int)= 0.00015878 Iteration 2 RMS(Cart)= 0.00027751 RMS(Int)= 0.00001286 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85494 -0.00002 -0.00020 0.00010 -0.00010 2.85484 R2 2.06807 0.00009 0.00010 0.00006 0.00017 2.06824 R3 2.07716 0.00005 0.00024 -0.00012 0.00012 2.07728 R4 2.07717 0.00006 0.00016 -0.00002 0.00013 2.07731 R5 2.53641 0.00016 0.00024 -0.00001 0.00022 2.53663 R6 2.85286 0.00001 -0.00015 0.00015 0.00000 2.85286 R7 2.84558 -0.00016 -0.00077 0.00034 -0.00042 2.84516 R8 2.06260 0.00012 0.00019 0.00002 0.00021 2.06281 R9 2.93768 -0.00004 0.00176 -0.00140 0.00036 2.93804 R10 2.07592 0.00026 0.00014 0.00028 0.00042 2.07634 R11 2.06884 -0.00007 -0.00007 -0.00004 -0.00011 2.06873 R12 2.85853 0.00012 -0.00103 0.00083 -0.00020 2.85833 R13 2.07768 -0.00017 -0.00010 -0.00020 -0.00030 2.07738 R14 2.07076 0.00019 0.00041 -0.00000 0.00041 2.07116 R15 2.56392 0.00062 0.00011 0.00064 0.00075 2.56467 R16 2.84788 0.00020 0.00100 -0.00035 0.00065 2.84853 R17 2.72668 0.00295 0.00322 0.00142 0.00464 2.73131 R18 2.05094 -0.00042 -0.00069 0.00014 -0.00055 2.05039 R19 2.56136 0.00452 0.00533 -0.00030 0.00503 2.56640 R20 2.05870 -0.00064 -0.00032 -0.00075 -0.00108 2.05763 R21 2.78202 0.00370 0.01375 -0.00524 0.00851 2.79053 R22 2.05615 0.00049 -0.00010 0.00082 0.00072 2.05687 R23 2.88146 -0.00053 -0.00181 0.00058 -0.00122 2.88024 R24 2.32011 -0.00005 -0.00282 0.00199 -0.00083 2.31929 R25 2.06320 -0.00014 -0.00034 0.00002 -0.00031 2.06289 R26 2.07380 -0.00005 0.00053 -0.00026 0.00028 2.07408 R27 2.07322 0.00040 0.00063 -0.00007 0.00056 2.07379 R28 2.06374 -0.00033 -0.00069 -0.00007 -0.00075 2.06299 R29 2.07359 0.00032 0.00015 0.00036 0.00052 2.07411 R30 2.07662 -0.00006 0.00024 -0.00027 -0.00003 2.07658 R31 2.06456 -0.00001 0.00002 -0.00004 -0.00002 2.06454 R32 2.07647 0.00008 0.00023 -0.00005 0.00018 2.07666 R33 2.07673 0.00003 0.00012 -0.00005 0.00007 2.07680 A1 1.95324 0.00005 0.00029 0.00002 0.00031 1.95355 A2 1.94010 -0.00013 -0.00040 -0.00022 -0.00062 1.93948 A3 1.93957 0.00003 -0.00008 0.00018 0.00011 1.93968 A4 1.88520 0.00005 0.00032 -0.00005 0.00027 1.88547 A5 1.88510 0.00000 0.00045 -0.00018 0.00027 1.88537 A6 1.85675 -0.00001 -0.00060 0.00026 -0.00034 1.85640 A7 2.10733 -0.00026 -0.00027 -0.00036 -0.00062 2.10670 A8 1.99547 -0.00006 0.00069 -0.00063 0.00006 1.99553 A9 2.18039 0.00032 -0.00043 0.00099 0.00056 2.18095 A10 2.24301 0.00049 -0.00018 0.00125 0.00108 2.24408 A11 2.04584 -0.00020 -0.00055 -0.00003 -0.00057 2.04527 A12 1.99414 -0.00029 0.00066 -0.00118 -0.00051 1.99363 A13 1.95395 -0.00012 0.00018 -0.00039 -0.00021 1.95374 A14 1.90520 0.00012 0.00145 0.00015 0.00159 1.90680 A15 1.94121 0.00022 0.00084 -0.00008 0.00076 1.94197 A16 1.88158 0.00009 0.00049 0.00019 0.00068 1.88226 A17 1.91971 -0.00026 -0.00246 0.00005 -0.00241 1.91730 A18 1.85867 -0.00004 -0.00050 0.00012 -0.00038 1.85829 A19 1.98499 -0.00066 -0.00134 -0.00062 -0.00195 1.98304 A20 1.88799 0.00011 -0.00150 0.00038 -0.00112 1.88687 A21 1.89480 0.00007 -0.00058 0.00093 0.00035 1.89516 A22 1.91737 0.00016 0.00116 -0.00118 -0.00003 1.91734 A23 1.90842 0.00047 0.00338 -0.00001 0.00337 1.91179 A24 1.86644 -0.00014 -0.00121 0.00061 -0.00060 1.86584 A25 2.08339 -0.00015 0.00085 -0.00113 -0.00029 2.08310 A26 2.01468 -0.00071 0.00078 -0.00231 -0.00154 2.01314 A27 2.18511 0.00086 -0.00162 0.00346 0.00182 2.18694 A28 2.19043 0.00204 0.00613 0.00085 0.00697 2.19740 A29 2.07937 -0.00188 -0.00830 0.00080 -0.00750 2.07187 A30 2.01338 -0.00017 0.00217 -0.00165 0.00053 2.01391 A31 2.21403 0.00185 0.00625 -0.00159 0.00466 2.21869 A32 2.03696 0.00036 0.00503 -0.00108 0.00396 2.04091 A33 2.03218 -0.00221 -0.01127 0.00267 -0.00860 2.02358 A34 2.22334 -0.00029 -0.00717 0.00330 -0.00388 2.21946 A35 2.04479 0.00077 0.00839 -0.00325 0.00514 2.04994 A36 2.01505 -0.00048 -0.00122 -0.00005 -0.00127 2.01378 A37 2.01671 -0.00056 -0.00374 0.00225 -0.00157 2.01514 A38 2.16327 0.00132 0.00229 0.00051 0.00271 2.16598 A39 2.10168 -0.00064 0.00227 -0.00180 0.00038 2.10207 A40 1.91388 -0.00024 0.00044 -0.00106 -0.00062 1.91327 A41 1.93083 -0.00078 -0.00137 0.00023 -0.00114 1.92969 A42 1.93019 0.00092 0.00133 0.00028 0.00161 1.93180 A43 1.90933 0.00038 0.00076 0.00002 0.00078 1.91011 A44 1.91038 -0.00010 0.00148 -0.00056 0.00093 1.91130 A45 1.86864 -0.00017 -0.00268 0.00113 -0.00155 1.86708 A46 1.98548 0.00049 -0.00040 0.00247 0.00208 1.98756 A47 1.93671 -0.00032 0.00051 -0.00164 -0.00113 1.93559 A48 1.92258 -0.00020 -0.00178 0.00043 -0.00136 1.92122 A49 1.87645 0.00001 0.00177 -0.00104 0.00073 1.87718 A50 1.88093 -0.00004 0.00056 -0.00026 0.00030 1.88123 A51 1.85614 0.00004 -0.00061 -0.00012 -0.00073 1.85541 A52 1.97961 0.00012 0.00013 0.00043 0.00056 1.98017 A53 1.93240 -0.00008 -0.00032 -0.00007 -0.00040 1.93201 A54 1.93017 -0.00009 -0.00038 -0.00004 -0.00042 1.92975 A55 1.88105 0.00000 0.00076 -0.00048 0.00028 1.88133 A56 1.87983 0.00003 0.00026 0.00001 0.00027 1.88011 A57 1.85553 0.00001 -0.00046 0.00013 -0.00033 1.85521 D1 0.00205 0.00004 -0.00047 0.00108 0.00062 0.00267 D2 -3.13953 -0.00002 -0.00254 0.00040 -0.00215 3.14151 D3 2.11167 0.00005 -0.00013 0.00088 0.00074 2.11241 D4 -1.02991 -0.00001 -0.00221 0.00020 -0.00202 -1.03193 D5 -2.10707 -0.00002 -0.00120 0.00117 -0.00002 -2.10709 D6 1.03453 -0.00008 -0.00327 0.00049 -0.00278 1.03175 D7 -3.12653 -0.00011 0.00049 -0.00310 -0.00261 -3.12914 D8 -0.00797 -0.00009 -0.00272 -0.00025 -0.00298 -0.01095 D9 0.01505 -0.00005 0.00280 -0.00234 0.00046 0.01551 D10 3.13361 -0.00003 -0.00042 0.00051 0.00009 3.13370 D11 -3.13817 0.00003 0.00284 -0.00144 0.00140 -3.13677 D12 -1.02101 0.00006 0.00369 -0.00182 0.00187 -1.01914 D13 1.03108 -0.00003 0.00269 -0.00172 0.00096 1.03204 D14 0.00343 -0.00003 0.00066 -0.00216 -0.00150 0.00194 D15 2.12059 0.00000 0.00151 -0.00253 -0.00102 2.11957 D16 -2.11051 -0.00009 0.00051 -0.00244 -0.00194 -2.11244 D17 1.93274 -0.00002 -0.03239 0.02789 -0.00449 1.92825 D18 -2.26859 0.00009 -0.03070 0.02798 -0.00273 -2.27131 D19 -0.22276 0.00025 -0.02993 0.02817 -0.00176 -0.22452 D20 -1.18639 -0.00004 -0.02924 0.02510 -0.00413 -1.19052 D21 0.89547 0.00008 -0.02755 0.02519 -0.00237 0.89310 D22 2.94129 0.00023 -0.02678 0.02538 -0.00140 2.93989 D23 3.06183 0.00021 0.01043 0.00422 0.01465 3.07647 D24 -1.08623 0.00007 0.00994 0.00257 0.01250 -1.07373 D25 0.93320 -0.00000 0.00742 0.00397 0.01138 0.94458 D26 0.96611 0.00008 0.00821 0.00415 0.01236 0.97847 D27 3.10124 -0.00007 0.00772 0.00250 0.01022 3.11146 D28 -1.16252 -0.00014 0.00519 0.00391 0.00910 -1.15342 D29 -1.05380 0.00022 0.00984 0.00388 0.01371 -1.04009 D30 1.08132 0.00007 0.00934 0.00222 0.01157 1.09289 D31 3.10076 0.00000 0.00682 0.00363 0.01045 3.11121 D32 -1.81730 -0.00003 -0.01818 0.01036 -0.00783 -1.82513 D33 1.32658 -0.00020 -0.01822 0.00294 -0.01527 1.31131 D34 2.34704 0.00016 -0.01617 0.01117 -0.00501 2.34203 D35 -0.79226 -0.00001 -0.01621 0.00375 -0.01246 -0.80472 D36 0.30377 -0.00005 -0.01737 0.01113 -0.00624 0.29753 D37 -2.83553 -0.00022 -0.01740 0.00371 -0.01369 -2.84922 D38 3.13213 -0.00027 -0.00659 -0.00253 -0.00912 3.12300 D39 -0.01150 -0.00022 -0.00498 -0.00286 -0.00784 -0.01935 D40 -0.01200 -0.00009 -0.00654 0.00567 -0.00088 -0.01288 D41 3.12756 -0.00003 -0.00493 0.00533 0.00040 3.12795 D42 -3.09635 0.00008 0.01348 -0.00592 0.00756 -3.08879 D43 -0.97781 0.00021 0.01589 -0.00673 0.00917 -0.96864 D44 1.07296 -0.00006 0.01434 -0.00762 0.00673 1.07969 D45 0.04768 -0.00010 0.01344 -0.01382 -0.00039 0.04730 D46 2.16623 0.00003 0.01585 -0.01463 0.00122 2.16745 D47 -2.06619 -0.00024 0.01430 -0.01552 -0.00122 -2.06741 D48 3.13675 0.00015 0.00304 0.00081 0.00383 3.14059 D49 0.00194 -0.00005 -0.00181 0.00108 -0.00072 0.00121 D50 -0.00287 0.00009 0.00148 0.00113 0.00260 -0.00027 D51 -3.13769 -0.00010 -0.00338 0.00141 -0.00195 -3.13964 D52 -0.00086 0.00020 0.00107 0.00087 0.00193 0.00107 D53 3.14003 0.00020 0.00116 0.00099 0.00214 -3.14101 D54 3.13398 0.00040 0.00590 0.00058 0.00649 3.14046 D55 -0.00832 0.00040 0.00599 0.00071 0.00670 -0.00162 D56 3.11147 0.00110 0.02225 0.00953 0.03180 -3.13992 D57 0.02917 -0.00110 -0.02069 -0.00902 -0.02974 -0.00057 D58 -0.02943 0.00110 0.02216 0.00940 0.03159 0.00215 D59 -3.11173 -0.00111 -0.02079 -0.00914 -0.02995 3.14150 D60 -3.12305 -0.00097 -0.02426 -0.00651 -0.03076 3.12938 D61 -1.01557 -0.00115 -0.02390 -0.00703 -0.03091 -1.04648 D62 1.05177 -0.00127 -0.02725 -0.00531 -0.03254 1.01923 D63 -0.03849 0.00123 0.01705 0.01140 0.02844 -0.01006 D64 2.06898 0.00104 0.01741 0.01089 0.02828 2.09726 D65 -2.14686 0.00092 0.01406 0.01261 0.02665 -2.12021 Item Value Threshold Converged? Maximum Force 0.004523 0.000450 NO RMS Force 0.000730 0.000300 NO Maximum Displacement 0.082487 0.001800 NO RMS Displacement 0.019215 0.001200 NO Predicted change in Energy=-2.525216D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128662 -0.011103 -0.018086 2 6 0 -0.086855 0.010949 1.491889 3 6 0 1.083864 -0.046573 2.146071 4 6 0 1.330089 -0.051495 3.631385 5 6 0 1.851894 -1.428861 4.129187 6 6 0 2.197014 -1.450000 5.601697 7 6 0 3.500232 -1.428270 5.979921 8 6 0 3.987898 -1.422257 7.340500 9 6 0 5.283660 -1.401794 7.746654 10 6 0 6.486662 -1.379812 6.890556 11 6 0 7.818201 -1.361872 7.631997 12 1 0 8.638705 -1.358921 6.911978 13 1 0 7.890922 -0.473464 8.272364 14 1 0 7.908796 -2.237467 8.287292 15 8 0 6.458115 -1.377893 5.663576 16 1 0 5.473637 -1.400772 8.818395 17 1 0 3.240691 -1.437646 8.132357 18 1 0 4.265879 -1.414505 5.211244 19 6 0 1.018090 -1.487729 6.540262 20 1 0 1.292504 -1.449718 7.596213 21 1 0 0.335429 -0.650695 6.345290 22 1 0 0.435632 -2.405240 6.377620 23 1 0 1.081781 -2.183616 3.915315 24 1 0 2.736256 -1.700505 3.541516 25 1 0 2.089345 0.704359 3.875245 26 1 0 0.427031 0.225952 4.184496 27 1 0 1.989860 -0.119748 1.541593 28 6 0 -1.442094 0.104287 2.150455 29 1 0 -1.394830 0.124032 3.241759 30 1 0 -1.972579 1.008502 1.820905 31 1 0 -2.072774 -0.746980 1.858267 32 1 0 0.873030 -0.079176 -0.453785 33 1 0 -0.718175 -0.862983 -0.385671 34 1 0 -0.611237 0.893531 -0.414494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510715 0.000000 3 C 2.480938 1.342328 0.000000 4 C 3.930423 2.566919 1.505593 0.000000 5 C 4.809627 3.575911 2.536403 1.554743 0.000000 6 C 6.249893 4.923510 3.892308 2.567003 1.512562 7 C 7.152155 5.922919 4.737755 3.481472 2.478353 8 C 8.549048 7.270760 6.108029 4.764501 3.856825 9 C 9.566527 8.364230 7.130318 5.864253 4.986364 10 C 9.662567 8.619219 7.312857 6.243145 5.395242 11 C 11.113099 10.103240 8.785026 7.734182 6.918887 12 H 11.256515 10.362881 9.028386 8.117113 7.335504 13 H 11.543789 10.481146 9.167865 8.047439 7.385700 14 H 11.770162 10.731416 9.438978 8.350768 7.391194 15 O 8.805397 7.884699 6.559560 5.673251 4.855329 16 H 10.554635 9.305359 8.100856 6.774556 5.925073 17 H 8.934052 7.567483 6.513263 5.082377 4.237240 18 H 6.973336 5.900153 4.625120 3.601751 2.645445 19 C 6.819633 5.380800 4.624951 3.259091 2.551858 20 H 7.878253 6.426425 5.631730 4.204318 3.511925 21 H 6.412255 4.916462 4.307964 2.951892 2.795768 22 H 6.852399 5.475521 4.887691 3.725852 2.831001 23 H 4.653668 3.472004 2.774379 2.165228 1.099304 24 H 4.871612 3.885872 2.722712 2.169013 1.096013 25 H 4.537562 3.301068 2.136570 1.098750 2.161365 26 H 4.245785 2.749625 2.158906 1.094725 2.184423 27 H 2.632971 2.081417 1.091594 2.192530 2.903179 28 C 2.537910 1.509667 2.530463 3.146811 4.137182 29 H 3.499719 2.187609 2.715430 2.758224 3.706780 30 H 2.796697 2.158546 3.249732 3.912678 5.088761 31 H 2.800319 2.156981 3.246193 3.899632 4.585309 32 H 1.094465 2.171439 2.608595 4.110753 4.876828 33 H 1.099247 2.165076 3.213034 4.581554 5.225841 34 H 1.099264 2.165230 3.211488 4.585952 5.666176 6 7 8 9 10 6 C 0.000000 7 C 1.357167 0.000000 8 C 2.496292 1.445348 0.000000 9 C 3.759062 2.510511 1.358079 0.000000 10 C 4.479638 3.122558 2.539305 1.476685 0.000000 11 C 5.977259 4.623702 3.841853 2.537447 1.524157 12 H 6.574231 5.222782 4.670936 3.457578 2.152251 13 H 6.364485 5.044315 4.123369 2.817088 2.168596 14 H 6.360579 5.041250 4.115145 2.807486 2.170002 15 O 4.262160 2.975178 2.985969 2.391470 1.227314 16 H 4.591930 3.457169 2.095723 1.088449 2.177893 17 H 2.737453 2.168047 1.088849 2.079369 3.475880 18 H 2.105686 1.085021 2.147339 2.732095 2.784451 19 C 1.507378 2.545298 3.076431 4.433717 5.480841 20 H 2.190029 2.736223 2.707636 3.994277 5.242338 21 H 2.158082 3.279343 3.863455 5.197399 6.218246 22 H 2.148723 3.241051 3.809461 5.136588 6.158699 23 H 2.150773 3.268340 4.555994 5.739877 6.221808 24 H 2.144267 2.569745 4.009527 4.925614 5.038299 25 H 2.762878 3.311853 4.487204 5.443100 5.724706 26 H 2.819595 3.924865 5.035547 6.239020 6.827911 27 H 4.277491 4.867464 6.270248 7.141116 7.100731 28 C 5.250713 6.437400 7.664968 8.878147 9.356082 29 H 4.576924 5.819691 6.940062 8.199052 8.814373 30 H 6.141997 7.292936 8.479493 9.673522 10.147125 31 H 5.721766 6.964954 8.200161 9.445582 9.949289 32 H 6.348304 7.079182 8.500421 9.404795 9.335088 33 H 6.685170 7.657366 9.063864 10.121613 10.252817 34 H 7.040807 7.948803 9.308859 10.325825 10.436091 11 12 13 14 15 11 C 0.000000 12 H 1.091632 0.000000 13 H 1.097555 1.787138 0.000000 14 H 1.097400 1.787763 1.764157 0.000000 15 O 2.392649 2.512736 3.110740 3.118851 0.000000 16 H 2.627933 3.695108 2.646000 2.629092 3.304936 17 H 4.605399 5.534806 4.751200 4.738662 4.055893 18 H 4.299047 4.692248 4.837040 4.838407 2.238715 19 C 6.888340 7.630762 7.159939 7.148149 5.511307 20 H 6.526386 7.378555 6.704429 6.698765 5.515775 21 H 7.625829 8.352670 7.799391 7.977787 6.203292 22 H 7.560715 8.286781 7.931152 7.715126 6.151066 23 H 7.737464 8.171121 8.262742 8.107109 5.710567 24 H 6.532447 6.805556 7.103319 7.040304 4.296446 25 H 7.155577 7.508195 7.374295 7.873151 5.159462 26 H 8.308781 8.796736 8.538707 8.881338 6.413577 27 H 8.520883 8.636187 8.958288 9.220791 6.207976 28 C 10.860478 11.244358 11.176617 11.427323 8.772239 29 H 10.313197 10.786171 10.577768 10.843963 8.354024 30 H 11.629567 12.005126 11.878813 12.247123 9.567528 31 H 11.469326 11.859606 11.852878 11.966021 9.362398 32 H 10.735948 10.779514 11.204997 11.426576 8.384625 33 H 11.721843 11.876567 12.215967 12.309919 9.399875 34 H 11.869637 12.012999 12.231798 12.574386 9.595730 16 17 18 19 20 16 H 0.000000 17 H 2.336249 0.000000 18 H 3.803999 3.095876 0.000000 19 C 5.004932 2.734452 3.509954 0.000000 20 H 4.356374 2.020650 3.811859 1.091686 0.000000 21 H 5.751525 3.500492 4.161478 1.097573 1.766137 22 H 5.687516 3.447274 4.124656 1.098881 1.769808 23 H 6.628834 4.795915 3.522704 2.716370 3.759258 24 H 5.952188 4.625945 2.282440 3.462635 4.311366 25 H 6.349783 4.902732 3.318400 3.613191 4.372711 26 H 7.041838 5.125412 4.299077 2.972488 3.898298 27 H 8.168816 6.836636 4.508103 5.272798 6.238072 28 C 9.723886 7.751721 6.652527 5.278014 6.288818 29 H 8.977735 6.916996 6.187858 4.393186 5.353477 30 H 10.498361 8.543783 7.502247 6.119444 7.075153 31 H 10.286844 8.250705 7.201845 5.658908 6.689018 32 H 10.434822 9.009611 6.736993 7.135948 8.176601 33 H 11.105970 9.410614 7.514680 7.167529 8.252124 34 H 11.293172 9.660248 7.795012 7.529524 8.560751 21 22 23 24 25 21 H 0.000000 22 H 1.757702 0.000000 23 H 2.968445 2.555303 0.000000 24 H 3.837605 3.719275 1.763635 0.000000 25 H 3.318661 4.320446 3.058952 2.512617 0.000000 26 H 2.333652 3.425353 2.511409 3.075253 1.757213 27 H 5.108282 5.570122 3.273944 2.656237 2.476889 28 C 4.618033 5.262367 3.836558 4.759300 3.975682 29 H 3.636743 4.425091 3.451451 4.525998 3.588532 30 H 5.343210 6.181971 4.889303 5.698452 4.562021 31 H 5.093338 5.428304 4.030706 5.183562 4.847455 32 H 6.844200 7.229799 4.853996 4.697101 4.564412 33 H 6.816229 7.032207 4.845863 5.296918 5.337990 34 H 6.998249 7.623033 5.575158 5.795235 5.072552 26 27 28 29 30 26 H 0.000000 27 H 3.089802 0.000000 28 C 2.765096 3.492737 0.000000 29 H 2.053854 3.795539 1.092506 0.000000 30 H 3.457900 4.129393 1.098919 1.770567 0.000000 31 H 3.550629 4.122948 1.098994 1.769836 1.758736 32 H 4.669654 2.287027 3.489344 4.340683 3.801940 33 H 4.835670 3.405907 2.809200 3.819726 3.153564 34 H 4.761761 3.408624 2.809304 3.817634 2.619824 31 32 33 34 31 H 0.000000 32 H 3.803855 0.000000 33 H 2.623671 1.775085 0.000000 34 H 3.161140 1.775035 1.760002 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 -5.353987 -1.695189 0.242135 2 6 0 -4.350433 -0.626706 -0.123218 3 6 0 -3.044241 -0.919036 -0.224465 4 6 0 -1.899716 0.000032 -0.559409 5 6 0 -0.972699 0.243421 0.664775 6 6 0 0.239957 1.090091 0.347826 7 6 0 1.454382 0.495546 0.231248 8 6 0 2.696928 1.161418 -0.087694 9 6 0 3.924031 0.592385 -0.209340 10 6 0 4.265917 -0.834699 -0.044586 11 6 0 5.736808 -1.182867 -0.240322 12 1 0 5.883912 -2.253369 -0.085254 13 1 0 6.065897 -0.911616 -1.251634 14 1 0 6.364985 -0.621007 0.462525 15 8 0 3.451394 -1.709817 0.232938 16 1 0 4.758352 1.246604 -0.455563 17 1 0 2.652941 2.237574 -0.247524 18 1 0 1.527375 -0.575717 0.387252 19 6 0 -0.028188 2.563841 0.179467 20 1 0 0.853208 3.144304 -0.099787 21 1 0 -0.795090 2.737319 -0.586323 22 1 0 -0.424743 2.984304 1.114076 23 1 0 -1.567997 0.724423 1.453905 24 1 0 -0.649393 -0.727737 1.056655 25 1 0 -1.293321 -0.452090 -1.356355 26 1 0 -2.260228 0.957486 -0.948942 27 1 0 -2.746701 -1.949630 -0.022173 28 6 0 -4.951729 0.738642 -0.354225 29 1 0 -4.214292 1.498902 -0.622106 30 1 0 -5.702446 0.701805 -1.155903 31 1 0 -5.478385 1.085847 0.545702 32 1 0 -4.876699 -2.667307 0.400368 33 1 0 -5.898521 -1.430175 1.159520 34 1 0 -6.112190 -1.812651 -0.545082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4969428 0.2018123 0.1817264 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 810.2889382573 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= 1.51D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513764/Gau-14317.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001127 0.000051 -0.000463 Ang= -0.14 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) = -582.617171811 A.U. after 12 cycles NFock= 12 Conv=0.28D-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 0.000067548 -0.000009356 -0.000015926 2 6 -0.000008162 0.000175107 0.000042548 3 6 -0.000167958 -0.000065494 0.000170885 4 6 0.000056522 0.000128907 -0.000201632 5 6 -0.000010466 -0.000189410 -0.000045627 6 6 0.000296667 0.000189801 -0.000093073 7 6 -0.000456454 0.000089208 -0.000146827 8 6 -0.000900307 -0.000085290 -0.000694668 9 6 -0.000001519 0.000169203 0.001677734 10 6 0.000716106 -0.000377298 -0.000848845 11 6 -0.000116227 0.000157239 -0.000259404 12 1 -0.000071351 0.000007056 -0.000020410 13 1 0.000009725 -0.000011158 0.000108565 14 1 -0.000032274 -0.000018619 0.000067528 15 8 0.000284453 0.000139902 0.000159515 16 1 0.000166542 -0.000006479 0.000012614 17 1 0.000200686 0.000027785 0.000193638 18 1 -0.000265873 -0.000073562 -0.000072430 19 6 0.000110708 -0.000109972 0.000127338 20 1 0.000096736 -0.000046820 0.000035430 21 1 -0.000003306 0.000063924 -0.000035645 22 1 -0.000025601 0.000028206 -0.000053013 23 1 0.000026170 0.000012280 -0.000062721 24 1 -0.000003630 -0.000009284 -0.000080349 25 1 -0.000025849 0.000143959 0.000050557 26 1 0.000018194 -0.000145539 0.000033612 27 1 0.000048087 -0.000171838 -0.000011876 28 6 0.000026120 -0.000037026 0.000021939 29 1 -0.000000882 0.000002370 0.000007181 30 1 0.000004583 0.000028469 -0.000015298 31 1 -0.000001196 0.000001113 -0.000039794 32 1 0.000012654 0.000001321 -0.000008819 33 1 -0.000034614 -0.000013038 -0.000010155 34 1 -0.000015830 0.000004330 0.000007428 ------------------------------------------------------------------- Cartesian Forces: Max 0.001677734 RMS 0.000256116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001181719 RMS 0.000176857 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 1 2 3 4 5 6 DE= -2.60D-04 DEPred=-2.53D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 4.1865D-01 3.2932D-01 Trust test= 1.03D+00 RLast= 1.10D-01 DXMaxT set to 3.29D-01 ITU= 1 -1 1 1 0 0 Eigenvalues --- 0.00233 0.00354 0.00526 0.00619 0.00629 Eigenvalues --- 0.00642 0.00678 0.00913 0.01250 0.01273 Eigenvalues --- 0.01438 0.01586 0.01850 0.02088 0.02091 Eigenvalues --- 0.02694 0.02716 0.02848 0.03768 0.03971 Eigenvalues --- 0.04098 0.05388 0.05448 0.06785 0.06826 Eigenvalues --- 0.06981 0.07173 0.07220 0.07261 0.07297 Eigenvalues --- 0.07331 0.09241 0.09430 0.12790 0.12924 Eigenvalues --- 0.15293 0.15942 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16084 0.16380 Eigenvalues --- 0.16514 0.20643 0.21924 0.21982 0.22030 Eigenvalues --- 0.22544 0.23090 0.24958 0.24996 0.25000 Eigenvalues --- 0.25150 0.26241 0.26886 0.29316 0.31002 Eigenvalues --- 0.31057 0.31309 0.31417 0.31623 0.31934 Eigenvalues --- 0.33137 0.33702 0.33719 0.33737 0.33740 Eigenvalues --- 0.33753 0.33761 0.33804 0.33892 0.33929 Eigenvalues --- 0.33953 0.34039 0.34269 0.34273 0.34505 Eigenvalues --- 0.34579 0.34607 0.34662 0.34948 0.35214 Eigenvalues --- 0.36398 0.39997 0.54889 0.56540 0.57153 Eigenvalues --- 0.92183 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-2.87721973D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.67709 -0.12584 -0.34084 -0.21041 Iteration 1 RMS(Cart)= 0.02627824 RMS(Int)= 0.00020449 Iteration 2 RMS(Cart)= 0.00036730 RMS(Int)= 0.00001464 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85484 0.00003 0.00011 0.00003 0.00014 2.85497 R2 2.06824 0.00001 0.00003 0.00003 0.00006 2.06830 R3 2.07728 0.00003 -0.00013 0.00022 0.00010 2.07737 R4 2.07731 0.00001 -0.00005 0.00006 0.00001 2.07732 R5 2.53663 -0.00003 -0.00005 -0.00004 -0.00010 2.53654 R6 2.85286 -0.00004 0.00014 -0.00027 -0.00013 2.85273 R7 2.84516 -0.00014 0.00038 -0.00087 -0.00049 2.84467 R8 2.06281 0.00006 -0.00002 0.00024 0.00022 2.06303 R9 2.93804 0.00004 -0.00131 0.00120 -0.00011 2.93793 R10 2.07634 0.00009 0.00017 0.00023 0.00040 2.07673 R11 2.06873 -0.00003 -0.00002 -0.00013 -0.00014 2.06859 R12 2.85833 0.00015 0.00076 0.00010 0.00086 2.85919 R13 2.07738 -0.00001 -0.00012 0.00003 -0.00009 2.07730 R14 2.07116 0.00004 -0.00008 0.00023 0.00015 2.07131 R15 2.56467 -0.00040 0.00043 -0.00144 -0.00101 2.56367 R16 2.84853 -0.00009 -0.00043 -0.00011 -0.00054 2.84799 R17 2.73131 0.00046 0.00038 0.00087 0.00125 2.73256 R18 2.05039 -0.00014 0.00023 -0.00019 0.00004 2.05043 R19 2.56640 0.00118 -0.00121 0.00254 0.00133 2.56773 R20 2.05763 0.00000 -0.00047 0.00038 -0.00008 2.05755 R21 2.79053 0.00110 -0.00623 0.00824 0.00200 2.79253 R22 2.05687 0.00004 0.00059 -0.00025 0.00033 2.05720 R23 2.88024 -0.00023 0.00075 -0.00136 -0.00061 2.87963 R24 2.31929 -0.00017 0.00191 -0.00178 0.00013 2.31942 R25 2.06289 -0.00004 0.00008 -0.00024 -0.00016 2.06272 R26 2.07408 0.00005 -0.00027 0.00040 0.00013 2.07421 R27 2.07379 0.00005 -0.00017 0.00039 0.00022 2.07401 R28 2.06299 0.00006 0.00008 0.00014 0.00023 2.06321 R29 2.07411 0.00006 0.00022 0.00001 0.00024 2.07435 R30 2.07658 -0.00000 -0.00024 0.00016 -0.00007 2.07651 R31 2.06454 0.00001 -0.00003 0.00006 0.00003 2.06456 R32 2.07666 0.00003 -0.00008 0.00015 0.00008 2.07673 R33 2.07680 0.00001 -0.00006 0.00009 0.00003 2.07682 A1 1.95355 0.00001 -0.00004 0.00021 0.00017 1.95372 A2 1.93948 -0.00000 -0.00008 0.00009 0.00001 1.93949 A3 1.93968 -0.00002 0.00014 -0.00037 -0.00023 1.93945 A4 1.88547 0.00001 -0.00009 0.00023 0.00014 1.88561 A5 1.88537 0.00001 -0.00021 0.00022 0.00001 1.88539 A6 1.85640 -0.00001 0.00029 -0.00039 -0.00010 1.85630 A7 2.10670 -0.00006 -0.00020 -0.00015 -0.00035 2.10635 A8 1.99553 -0.00002 -0.00057 0.00036 -0.00021 1.99533 A9 2.18095 0.00008 0.00077 -0.00021 0.00056 2.18151 A10 2.24408 0.00015 0.00091 0.00018 0.00109 2.24517 A11 2.04527 -0.00005 0.00009 -0.00029 -0.00021 2.04506 A12 1.99363 -0.00010 -0.00094 0.00009 -0.00085 1.99278 A13 1.95374 -0.00003 -0.00031 0.00008 -0.00023 1.95351 A14 1.90680 0.00002 -0.00017 0.00050 0.00034 1.90713 A15 1.94197 0.00004 -0.00021 0.00043 0.00022 1.94219 A16 1.88226 0.00002 0.00004 0.00014 0.00018 1.88245 A17 1.91730 -0.00004 0.00049 -0.00095 -0.00045 1.91685 A18 1.85829 -0.00001 0.00018 -0.00022 -0.00005 1.85824 A19 1.98304 -0.00016 -0.00018 -0.00071 -0.00089 1.98214 A20 1.88687 0.00004 0.00054 -0.00016 0.00038 1.88725 A21 1.89516 -0.00000 0.00076 -0.00107 -0.00031 1.89485 A22 1.91734 0.00007 -0.00104 0.00160 0.00055 1.91789 A23 1.91179 0.00010 -0.00064 0.00116 0.00052 1.91231 A24 1.86584 -0.00004 0.00065 -0.00088 -0.00023 1.86561 A25 2.08310 0.00021 -0.00095 0.00177 0.00081 2.08391 A26 2.01314 0.00017 -0.00177 0.00230 0.00053 2.01367 A27 2.18694 -0.00038 0.00271 -0.00404 -0.00134 2.18560 A28 2.19740 -0.00005 -0.00054 0.00022 -0.00032 2.19708 A29 2.07187 -0.00022 0.00210 -0.00355 -0.00144 2.07043 A30 2.01391 0.00027 -0.00157 0.00333 0.00176 2.01567 A31 2.21869 0.00061 -0.00233 0.00414 0.00180 2.22049 A32 2.04091 -0.00002 -0.00165 0.00229 0.00063 2.04155 A33 2.02358 -0.00059 0.00399 -0.00642 -0.00243 2.02115 A34 2.21946 -0.00006 0.00356 -0.00431 -0.00074 2.21872 A35 2.04994 0.00020 -0.00379 0.00497 0.00118 2.05112 A36 2.01378 -0.00014 0.00023 -0.00066 -0.00043 2.01335 A37 2.01514 -0.00019 0.00221 -0.00227 -0.00016 2.01498 A38 2.16598 0.00042 -0.00017 0.00107 0.00079 2.16677 A39 2.10207 -0.00023 -0.00173 0.00121 -0.00062 2.10144 A40 1.91327 -0.00008 -0.00082 -0.00009 -0.00091 1.91236 A41 1.92969 0.00008 0.00048 0.00009 0.00057 1.93026 A42 1.93180 -0.00003 -0.00011 0.00023 0.00012 1.93192 A43 1.91011 0.00004 -0.00013 0.00064 0.00051 1.91062 A44 1.91130 0.00006 -0.00066 0.00090 0.00024 1.91154 A45 1.86708 -0.00006 0.00128 -0.00179 -0.00050 1.86658 A46 1.98756 -0.00010 0.00180 -0.00212 -0.00032 1.98724 A47 1.93559 -0.00004 -0.00123 0.00056 -0.00068 1.93491 A48 1.92122 0.00001 0.00063 -0.00040 0.00022 1.92144 A49 1.87718 0.00008 -0.00105 0.00141 0.00036 1.87754 A50 1.88123 0.00005 -0.00028 0.00067 0.00038 1.88161 A51 1.85541 0.00001 0.00003 0.00006 0.00008 1.85549 A52 1.98017 0.00002 0.00028 -0.00001 0.00027 1.98043 A53 1.93201 -0.00003 0.00001 -0.00032 -0.00031 1.93169 A54 1.92975 -0.00003 0.00004 -0.00022 -0.00018 1.92957 A55 1.88133 0.00001 -0.00048 0.00039 -0.00009 1.88125 A56 1.88011 0.00002 -0.00004 0.00035 0.00031 1.88042 A57 1.85521 0.00001 0.00018 -0.00017 0.00001 1.85521 D1 0.00267 -0.00000 0.00084 -0.00019 0.00065 0.00332 D2 3.14151 -0.00000 0.00075 -0.00013 0.00062 -3.14106 D3 2.11241 0.00002 0.00063 0.00031 0.00094 2.11336 D4 -1.03193 0.00001 0.00054 0.00037 0.00091 -1.03102 D5 -2.10709 -0.00001 0.00104 -0.00036 0.00068 -2.10641 D6 1.03175 -0.00001 0.00095 -0.00030 0.00065 1.03240 D7 -3.12914 -0.00001 -0.00225 0.00103 -0.00122 -3.13037 D8 -0.01095 -0.00000 0.00033 0.00009 0.00042 -0.01053 D9 0.01551 -0.00001 -0.00215 0.00096 -0.00119 0.01432 D10 3.13370 0.00000 0.00043 0.00003 0.00046 3.13416 D11 -3.13677 -0.00000 -0.00152 -0.00115 -0.00268 -3.13944 D12 -1.01914 -0.00000 -0.00194 -0.00089 -0.00283 -1.02197 D13 1.03204 -0.00003 -0.00169 -0.00144 -0.00313 1.02891 D14 0.00194 -0.00001 -0.00162 -0.00109 -0.00271 -0.00077 D15 2.11957 -0.00000 -0.00204 -0.00083 -0.00286 2.11670 D16 -2.11244 -0.00003 -0.00179 -0.00138 -0.00316 -2.11561 D17 1.92825 0.00009 0.02539 0.00286 0.02825 1.95650 D18 -2.27131 0.00011 0.02514 0.00343 0.02856 -2.24275 D19 -0.22452 0.00014 0.02513 0.00372 0.02884 -0.19568 D20 -1.19052 0.00008 0.02287 0.00378 0.02665 -1.16388 D21 0.89310 0.00010 0.02261 0.00434 0.02695 0.92006 D22 2.93989 0.00013 0.02260 0.00463 0.02724 2.96713 D23 3.07647 0.00001 0.00102 0.00173 0.00274 3.07922 D24 -1.07373 0.00003 -0.00005 0.00318 0.00313 -1.07060 D25 0.94458 -0.00000 0.00140 0.00150 0.00290 0.94748 D26 0.97847 -0.00001 0.00138 0.00096 0.00235 0.98082 D27 3.11146 0.00001 0.00032 0.00242 0.00273 3.11419 D28 -1.15342 -0.00002 0.00177 0.00073 0.00250 -1.15092 D29 -1.04009 0.00002 0.00089 0.00165 0.00254 -1.03755 D30 1.09289 0.00003 -0.00018 0.00310 0.00293 1.09582 D31 3.11121 -0.00000 0.00127 0.00142 0.00269 3.11390 D32 -1.82513 0.00002 0.01057 -0.00499 0.00557 -1.81956 D33 1.31131 0.00003 0.00540 0.00151 0.00692 1.31823 D34 2.34203 0.00002 0.01077 -0.00547 0.00529 2.34732 D35 -0.80472 0.00004 0.00559 0.00104 0.00664 -0.79808 D36 0.29753 -0.00003 0.01096 -0.00601 0.00495 0.30247 D37 -2.84922 -0.00001 0.00579 0.00050 0.00629 -2.84293 D38 3.12300 -0.00001 -0.00054 0.00150 0.00096 3.12396 D39 -0.01935 -0.00002 -0.00109 0.00081 -0.00028 -0.01963 D40 -0.01288 -0.00003 0.00518 -0.00573 -0.00054 -0.01342 D41 3.12795 -0.00004 0.00463 -0.00642 -0.00178 3.12617 D42 -3.08879 -0.00005 -0.00660 -0.00528 -0.01188 -3.10067 D43 -0.96864 -0.00005 -0.00761 -0.00454 -0.01215 -0.98079 D44 1.07969 -0.00005 -0.00794 -0.00438 -0.01232 1.06737 D45 0.04730 -0.00003 -0.01212 0.00169 -0.01043 0.03686 D46 2.16745 -0.00003 -0.01313 0.00243 -0.01070 2.15674 D47 -2.06741 -0.00004 -0.01346 0.00259 -0.01087 -2.07828 D48 3.14059 0.00003 -0.00003 0.00215 0.00212 -3.14048 D49 0.00121 -0.00000 0.00112 -0.00042 0.00069 0.00190 D50 -0.00027 0.00004 0.00050 0.00283 0.00333 0.00306 D51 -3.13964 0.00002 0.00165 0.00025 0.00190 -3.13774 D52 0.00107 0.00000 0.00035 -0.00004 0.00032 0.00139 D53 -3.14101 0.00000 0.00043 -0.00024 0.00020 -3.14081 D54 3.14046 0.00003 -0.00077 0.00252 0.00174 -3.14098 D55 -0.00162 0.00003 -0.00070 0.00232 0.00162 0.00000 D56 -3.13992 -0.00005 0.00087 -0.00057 0.00030 -3.13962 D57 -0.00057 0.00007 -0.00074 0.00192 0.00117 0.00061 D58 0.00215 -0.00005 0.00080 -0.00038 0.00042 0.00257 D59 3.14150 0.00007 -0.00081 0.00211 0.00130 -3.14038 D60 3.12938 0.00005 0.00166 0.00184 0.00349 3.13287 D61 -1.04648 0.00010 0.00126 0.00264 0.00390 -1.04258 D62 1.01923 0.00005 0.00309 0.00063 0.00371 1.02294 D63 -0.01006 -0.00006 0.00321 -0.00056 0.00265 -0.00741 D64 2.09726 -0.00001 0.00282 0.00025 0.00306 2.10032 D65 -2.12021 -0.00006 0.00464 -0.00177 0.00287 -2.11734 Item Value Threshold Converged? Maximum Force 0.001182 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.123290 0.001800 NO RMS Displacement 0.026288 0.001200 NO Predicted change in Energy=-1.360618D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135144 -0.015426 -0.018898 2 6 0 -0.089910 0.015324 1.490899 3 6 0 1.080101 -0.071204 2.143046 4 6 0 1.331059 -0.072140 3.627312 5 6 0 1.852808 -1.448759 4.127053 6 6 0 2.198930 -1.466148 5.599845 7 6 0 3.501399 -1.437078 5.978243 8 6 0 3.988462 -1.427866 7.339724 9 6 0 5.283741 -1.397792 7.749165 10 6 0 6.488783 -1.366026 6.894419 11 6 0 7.818554 -1.338855 7.638082 12 1 0 8.639503 -1.325542 6.918821 13 1 0 7.882443 -0.452715 8.282638 14 1 0 7.916275 -2.216353 8.289996 15 8 0 6.463138 -1.362269 5.667310 16 1 0 5.472466 -1.395922 8.821306 17 1 0 3.241438 -1.447759 8.131595 18 1 0 4.266089 -1.420567 5.208635 19 6 0 1.021491 -1.510696 6.539515 20 1 0 1.297754 -1.481621 7.595390 21 1 0 0.339741 -0.671047 6.352031 22 1 0 0.437682 -2.426053 6.369970 23 1 0 1.082703 -2.203961 3.914974 24 1 0 2.736705 -1.721386 3.538990 25 1 0 2.091876 0.683786 3.866988 26 1 0 0.430134 0.207347 4.182720 27 1 0 1.982315 -0.173662 1.536960 28 6 0 -1.440788 0.151520 2.150796 29 1 0 -1.391693 0.174440 3.241973 30 1 0 -1.944405 1.069862 1.818035 31 1 0 -2.096841 -0.681737 1.862539 32 1 0 0.863290 -0.115465 -0.455982 33 1 0 -0.750129 -0.852055 -0.379872 34 1 0 -0.591958 0.900342 -0.420254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510788 0.000000 3 C 2.480712 1.342277 0.000000 4 C 3.930371 2.567306 1.505333 0.000000 5 C 4.816151 3.587060 2.535946 1.554684 0.000000 6 C 6.254819 4.931225 3.891928 2.566582 1.513016 7 C 7.156202 5.928172 4.736774 3.478549 2.478889 8 C 8.552686 7.274934 6.107747 4.762540 3.857812 9 C 9.571732 8.368926 7.131550 5.862655 4.989348 10 C 9.669255 8.624695 7.314777 6.241013 5.399761 11 C 11.119448 10.107693 8.786872 7.731652 6.923115 12 H 11.262450 10.366432 9.029173 8.112854 7.339508 13 H 11.549391 10.483568 9.171260 8.045964 7.390365 14 H 11.777400 10.738114 9.440336 8.348853 7.394925 15 O 8.813868 7.891933 6.562346 5.671355 4.861586 16 H 10.559369 9.309485 8.102278 6.773568 5.927962 17 H 8.937753 7.572142 6.513756 5.082366 4.238473 18 H 6.976559 5.904073 4.622677 3.596281 2.644719 19 C 6.825424 5.390034 4.626501 3.262852 2.552430 20 H 7.885449 6.436712 5.636019 4.211103 3.512624 21 H 6.422156 4.928114 4.315496 2.960658 2.800846 22 H 6.852510 5.481242 4.881076 3.723063 2.826369 23 H 4.663495 3.489468 2.772795 2.165430 1.099258 24 H 4.880203 3.898794 2.723252 2.168791 1.096091 25 H 4.533059 3.294364 2.136745 1.098960 2.161605 26 H 4.245322 2.748312 2.158777 1.094649 2.183985 27 H 2.632369 2.081334 1.091709 2.191806 2.889849 28 C 2.537745 1.509597 2.530720 3.148532 4.161041 29 H 3.499749 2.187742 2.716201 2.760918 3.734292 30 H 2.797426 2.158291 3.248892 3.912329 5.108214 31 H 2.798576 2.156799 3.247213 3.903400 4.616934 32 H 1.094496 2.171645 2.608430 4.110228 4.874528 33 H 1.099298 2.165184 3.213189 4.582263 5.238674 34 H 1.099271 2.165136 3.210947 4.585466 5.672138 6 7 8 9 10 6 C 0.000000 7 C 1.356634 0.000000 8 C 2.496211 1.446011 0.000000 9 C 3.760360 2.512858 1.358784 0.000000 10 C 4.482052 3.125523 2.540419 1.477744 0.000000 11 C 5.979196 4.626288 3.842727 2.537931 1.523832 12 H 6.575747 5.224676 4.671168 3.457721 2.151239 13 H 6.366062 5.047054 4.123481 2.816207 2.168773 14 H 6.362999 5.044066 4.117334 2.809409 2.169890 15 O 4.266007 2.978956 2.987524 2.392982 1.227383 16 H 4.593341 3.459741 2.097230 1.088626 2.178689 17 H 2.738051 2.169014 1.088806 2.078400 3.475994 18 H 2.104345 1.085043 2.149109 2.736864 2.790199 19 C 1.507093 2.543697 3.074104 4.432017 5.480709 20 H 2.189648 2.733715 2.703361 3.989832 5.239418 21 H 2.157442 3.274539 3.855059 5.188764 6.211916 22 H 2.148606 3.243129 3.813769 5.142352 6.165592 23 H 2.151539 3.270363 4.557924 5.744532 6.229360 24 H 2.145103 2.572069 4.012310 4.931296 5.046115 25 H 2.763416 3.307901 4.485087 5.439877 5.718379 26 H 2.817351 3.919273 5.030139 6.233258 6.821733 27 H 4.269013 4.860949 6.266557 7.140687 7.101574 28 C 5.268807 6.449666 7.674385 8.886022 9.363920 29 H 4.598224 5.833225 6.950181 8.206590 8.821299 30 H 6.156351 7.297181 8.480956 9.670249 10.140113 31 H 5.747730 6.989267 8.221142 9.467740 9.975020 32 H 6.346756 7.078525 8.500714 9.407932 9.340154 33 H 6.695601 7.670943 9.076231 10.138376 10.275278 34 H 7.044921 7.947317 9.306882 10.322047 10.429657 11 12 13 14 15 11 C 0.000000 12 H 1.091545 0.000000 13 H 1.097624 1.787446 0.000000 14 H 1.097517 1.787939 1.763978 0.000000 15 O 2.391996 2.510815 3.111536 3.117619 0.000000 16 H 2.628194 3.695203 2.643443 2.632034 3.306094 17 H 4.604932 5.533973 4.748879 4.740245 4.057014 18 H 4.304521 4.696862 4.843991 4.842718 2.245174 19 C 6.887413 7.629696 7.157547 7.148439 5.513103 20 H 6.522502 7.374509 6.699932 6.695306 5.514792 21 H 7.617909 8.344799 7.788920 7.971672 6.200212 22 H 7.567521 8.293505 7.935794 7.723977 6.158855 23 H 7.744781 8.179238 8.269209 8.114103 5.720857 24 H 6.540189 6.813440 7.112689 7.045920 4.306392 25 H 7.148921 7.498166 7.370229 7.867492 5.151255 26 H 8.301748 8.788045 8.531233 8.876167 6.408186 27 H 8.523090 8.637674 8.966246 9.218892 6.208893 28 C 10.865861 11.248468 11.175295 11.439022 8.782339 29 H 10.317194 10.788608 10.574084 10.855261 8.363140 30 H 11.618530 11.990625 11.860704 12.244121 9.561326 31 H 11.493640 11.884846 11.868287 11.997072 9.392159 32 H 10.741799 10.785244 11.213641 11.430243 8.390919 33 H 11.745080 11.902113 12.236007 12.334280 9.426556 34 H 11.861176 12.001518 12.222380 12.568701 9.589172 16 17 18 19 20 16 H 0.000000 17 H 2.335781 0.000000 18 H 3.808851 3.097474 0.000000 19 C 5.003092 2.732554 3.508102 0.000000 20 H 4.351831 2.016574 3.809375 1.091805 0.000000 21 H 5.741744 3.491415 4.157565 1.097699 1.766567 22 H 5.693792 3.452742 4.125094 1.098843 1.770121 23 H 6.632876 4.797069 3.524374 2.715248 3.756791 24 H 5.957615 4.628353 2.284124 3.462585 4.310736 25 H 6.348136 4.904269 3.309912 3.619927 4.384130 26 H 7.036481 5.122150 4.291521 2.975879 3.905341 27 H 8.169258 6.833588 4.500177 5.266536 6.235700 28 C 9.730537 7.762145 6.662603 5.299682 6.309545 29 H 8.983968 6.928625 6.198573 4.420059 5.378467 30 H 10.494564 8.549411 7.501243 6.143956 7.099260 31 H 10.306741 8.269528 7.226971 5.682013 6.710340 32 H 10.438014 9.009832 6.735742 7.135031 8.178002 33 H 11.121068 9.419796 7.531073 7.172890 8.258025 34 H 11.289663 9.661399 7.789199 7.540205 8.572940 21 22 23 24 25 21 H 0.000000 22 H 1.757828 0.000000 23 H 2.973393 2.548015 0.000000 24 H 3.842115 3.714365 1.763509 0.000000 25 H 3.328812 4.321154 3.059381 2.511621 0.000000 26 H 2.342148 3.423290 2.512357 3.074845 1.757290 27 H 5.111786 5.551319 3.253670 2.640583 2.485207 28 C 4.636515 5.289042 3.876676 4.783964 3.963374 29 H 3.658576 4.460218 3.497479 4.552587 3.575658 30 H 5.367049 6.214167 4.927317 5.715378 4.542998 31 H 5.108090 5.457415 4.079112 5.220587 4.840230 32 H 6.850680 7.218974 4.849249 4.695580 4.564679 33 H 6.821957 7.031979 4.861340 5.317070 5.335881 34 H 7.014355 7.631003 5.588863 5.799057 5.062638 26 27 28 29 30 26 H 0.000000 27 H 3.091032 0.000000 28 C 2.762640 3.492874 0.000000 29 H 2.050644 3.796337 1.092521 0.000000 30 H 3.460362 4.128496 1.098960 1.770557 0.000000 31 H 3.543912 4.123549 1.099007 1.770060 1.758783 32 H 4.670052 2.286355 3.489319 4.340952 3.802539 33 H 4.830383 3.405982 2.808639 3.818777 3.154497 34 H 4.765740 3.407499 2.809189 3.818169 2.620646 31 32 33 34 31 H 0.000000 32 H 3.802444 0.000000 33 H 2.621268 1.775240 0.000000 34 H 3.158923 1.775074 1.759984 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 -5.359429 -1.688871 0.249945 2 6 0 -4.354393 -0.626008 -0.127817 3 6 0 -3.045497 -0.915046 -0.198212 4 6 0 -1.898384 -0.002186 -0.540038 5 6 0 -0.971061 0.247726 0.682525 6 6 0 0.242271 1.091746 0.358991 7 6 0 1.455101 0.495915 0.238642 8 6 0 2.697588 1.160739 -0.085677 9 6 0 3.924960 0.592099 -0.214125 10 6 0 4.267410 -0.836334 -0.052769 11 6 0 5.737062 -1.184322 -0.255484 12 1 0 5.883120 -2.255661 -0.105916 13 1 0 6.063334 -0.908217 -1.266469 14 1 0 6.368275 -0.626368 0.447937 15 8 0 3.454376 -1.712460 0.226244 16 1 0 4.758728 1.246106 -0.463545 17 1 0 2.654706 2.236847 -0.245841 18 1 0 1.526097 -0.575174 0.396904 19 6 0 -0.022671 2.565759 0.190414 20 1 0 0.861719 3.145112 -0.082065 21 1 0 -0.783918 2.740403 -0.580914 22 1 0 -0.425602 2.985852 1.122414 23 1 0 -1.565589 0.733616 1.469174 24 1 0 -0.648602 -0.721569 1.079896 25 1 0 -1.293064 -0.461948 -1.333712 26 1 0 -2.255740 0.953518 -0.936501 27 1 0 -2.747535 -1.938480 0.037646 28 6 0 -4.957906 0.729204 -0.407201 29 1 0 -4.219395 1.486342 -0.680959 30 1 0 -5.692302 0.666381 -1.222325 31 1 0 -5.504336 1.097074 0.472517 32 1 0 -4.880727 -2.653777 0.444168 33 1 0 -5.921671 -1.400631 1.149532 34 1 0 -6.102813 -1.832275 -0.547057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4940346 0.2015021 0.1815542 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 809.9920858040 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= 1.51D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513764/Gau-14317.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000932 0.000023 0.000112 Ang= 0.11 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) = -582.617196749 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 0.000025622 -0.000000621 -0.000014939 2 6 0.000018410 0.000095332 0.000004545 3 6 -0.000078084 -0.000075875 0.000112458 4 6 0.000017663 0.000100385 -0.000131423 5 6 0.000086806 0.000013886 0.000085096 6 6 -0.000122885 -0.000188657 -0.000245567 7 6 0.000231072 -0.000010882 0.000128642 8 6 -0.000168324 0.000071667 -0.000485430 9 6 -0.000163271 0.000098334 0.000738201 10 6 0.000340728 -0.000268832 -0.000722603 11 6 -0.000055590 0.000117433 -0.000084334 12 1 0.000028514 0.000003727 0.000012647 13 1 0.000005677 -0.000022657 0.000040595 14 1 -0.000031001 0.000002421 0.000002933 15 8 0.000014408 0.000078321 0.000404231 16 1 0.000030293 -0.000006134 -0.000127111 17 1 0.000057145 -0.000017740 0.000068103 18 1 -0.000065048 0.000014063 0.000106449 19 6 -0.000099302 0.000071702 0.000107946 20 1 0.000000194 -0.000023106 -0.000081552 21 1 -0.000059886 0.000020770 0.000026711 22 1 -0.000008123 0.000036040 -0.000034976 23 1 0.000020426 0.000018334 0.000016077 24 1 0.000028048 -0.000001273 0.000000885 25 1 -0.000022319 0.000061078 0.000052771 26 1 -0.000015552 -0.000087454 0.000046726 27 1 0.000016129 -0.000111417 -0.000003141 28 6 -0.000006755 -0.000020765 0.000004395 29 1 0.000003135 0.000001547 -0.000019849 30 1 0.000003976 0.000010520 0.000009266 31 1 -0.000008497 0.000012448 -0.000021012 32 1 -0.000009697 0.000002136 0.000007742 33 1 -0.000006535 0.000004378 0.000003111 34 1 -0.000007376 0.000000890 -0.000007595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738201 RMS 0.000144618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000447686 RMS 0.000074715 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 1 2 3 4 5 6 7 DE= -2.49D-05 DEPred=-1.36D-05 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 7.67D-02 DXNew= 5.5384D-01 2.3013D-01 Trust test= 1.83D+00 RLast= 7.67D-02 DXMaxT set to 3.29D-01 ITU= 1 1 -1 1 1 0 0 Eigenvalues --- 0.00133 0.00236 0.00526 0.00618 0.00629 Eigenvalues --- 0.00643 0.00678 0.00914 0.01256 0.01311 Eigenvalues --- 0.01441 0.01586 0.01851 0.02085 0.02118 Eigenvalues --- 0.02691 0.02704 0.02849 0.03773 0.03982 Eigenvalues --- 0.04101 0.05396 0.05447 0.06794 0.06824 Eigenvalues --- 0.06980 0.07171 0.07212 0.07264 0.07296 Eigenvalues --- 0.07341 0.09222 0.09431 0.12790 0.12926 Eigenvalues --- 0.14772 0.15923 0.15986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16062 0.16145 0.16448 Eigenvalues --- 0.16877 0.20239 0.21758 0.21926 0.21987 Eigenvalues --- 0.22952 0.23516 0.24942 0.24998 0.25011 Eigenvalues --- 0.25472 0.26888 0.27231 0.29484 0.31075 Eigenvalues --- 0.31166 0.31310 0.31423 0.31571 0.31964 Eigenvalues --- 0.33267 0.33704 0.33719 0.33737 0.33737 Eigenvalues --- 0.33761 0.33767 0.33784 0.33893 0.33932 Eigenvalues --- 0.33947 0.34042 0.34269 0.34281 0.34507 Eigenvalues --- 0.34576 0.34599 0.34772 0.35080 0.35230 Eigenvalues --- 0.36525 0.41412 0.55061 0.56645 0.59876 Eigenvalues --- 0.94855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-3.24850719D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.22717 -0.53105 -0.20994 -0.47024 -0.01593 Iteration 1 RMS(Cart)= 0.04675495 RMS(Int)= 0.00064987 Iteration 2 RMS(Cart)= 0.00118458 RMS(Int)= 0.00002205 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00002205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85497 0.00001 0.00022 0.00001 0.00023 2.85521 R2 2.06830 -0.00001 0.00014 -0.00015 -0.00001 2.06829 R3 2.07737 -0.00000 0.00005 -0.00001 0.00004 2.07741 R4 2.07732 0.00001 0.00002 0.00000 0.00002 2.07734 R5 2.53654 0.00001 -0.00009 0.00001 -0.00009 2.53645 R6 2.85273 -0.00000 -0.00005 -0.00004 -0.00010 2.85263 R7 2.84467 -0.00007 -0.00042 -0.00025 -0.00067 2.84400 R8 2.06303 0.00003 0.00031 0.00000 0.00031 2.06334 R9 2.93793 0.00000 -0.00103 0.00049 -0.00054 2.93739 R10 2.07673 0.00004 0.00072 -0.00013 0.00060 2.07733 R11 2.06859 0.00001 -0.00022 0.00015 -0.00007 2.06852 R12 2.85919 -0.00016 0.00156 -0.00131 0.00026 2.85944 R13 2.07730 -0.00003 -0.00028 0.00003 -0.00025 2.07704 R14 2.07131 0.00002 0.00024 -0.00003 0.00020 2.07152 R15 2.56367 0.00024 -0.00068 0.00052 -0.00016 2.56351 R16 2.84799 0.00014 -0.00080 0.00082 0.00001 2.84801 R17 2.73256 -0.00013 0.00310 -0.00273 0.00037 2.73293 R18 2.05043 -0.00012 0.00010 -0.00034 -0.00024 2.05020 R19 2.56773 0.00024 0.00207 -0.00123 0.00084 2.56857 R20 2.05755 0.00001 -0.00076 0.00064 -0.00012 2.05742 R21 2.79253 0.00045 -0.00003 0.00122 0.00120 2.79373 R22 2.05720 -0.00012 0.00106 -0.00114 -0.00008 2.05712 R23 2.87963 -0.00006 -0.00051 -0.00001 -0.00052 2.87911 R24 2.31942 -0.00040 0.00138 -0.00129 0.00009 2.31951 R25 2.06272 0.00001 -0.00023 0.00018 -0.00005 2.06267 R26 2.07421 0.00001 0.00006 -0.00006 0.00000 2.07421 R27 2.07401 -0.00000 0.00026 -0.00011 0.00015 2.07415 R28 2.06321 -0.00008 0.00012 -0.00022 -0.00010 2.06311 R29 2.07435 0.00005 0.00061 -0.00011 0.00050 2.07485 R30 2.07651 -0.00002 -0.00028 0.00003 -0.00025 2.07626 R31 2.06456 -0.00002 0.00001 -0.00008 -0.00007 2.06449 R32 2.07673 0.00000 0.00009 -0.00003 0.00006 2.07679 R33 2.07682 0.00000 0.00000 0.00000 0.00001 2.07683 A1 1.95372 -0.00000 0.00026 -0.00014 0.00012 1.95384 A2 1.93949 -0.00001 -0.00023 0.00018 -0.00006 1.93943 A3 1.93945 0.00001 -0.00014 0.00004 -0.00010 1.93935 A4 1.88561 0.00001 0.00018 -0.00001 0.00016 1.88577 A5 1.88539 0.00000 -0.00007 0.00002 -0.00005 1.88534 A6 1.85630 -0.00001 0.00000 -0.00009 -0.00008 1.85622 A7 2.10635 -0.00003 -0.00076 0.00022 -0.00053 2.10582 A8 1.99533 -0.00003 -0.00067 0.00010 -0.00056 1.99476 A9 2.18151 0.00005 0.00142 -0.00033 0.00109 2.18260 A10 2.24517 0.00011 0.00232 -0.00024 0.00208 2.24725 A11 2.04506 -0.00004 -0.00035 -0.00005 -0.00040 2.04466 A12 1.99278 -0.00006 -0.00190 0.00029 -0.00161 1.99116 A13 1.95351 -0.00003 -0.00057 0.00008 -0.00049 1.95302 A14 1.90713 0.00004 0.00073 0.00008 0.00082 1.90795 A15 1.94219 0.00003 0.00033 0.00021 0.00053 1.94273 A16 1.88245 -0.00002 0.00045 -0.00069 -0.00024 1.88221 A17 1.91685 -0.00002 -0.00086 0.00031 -0.00055 1.91630 A18 1.85824 -0.00001 -0.00003 -0.00003 -0.00006 1.85818 A19 1.98214 -0.00008 -0.00178 0.00034 -0.00144 1.98071 A20 1.88725 0.00002 0.00055 0.00003 0.00058 1.88783 A21 1.89485 0.00004 0.00032 0.00016 0.00047 1.89532 A22 1.91789 0.00001 -0.00014 0.00008 -0.00007 1.91783 A23 1.91231 0.00002 0.00111 -0.00088 0.00023 1.91254 A24 1.86561 -0.00000 0.00004 0.00029 0.00033 1.86594 A25 2.08391 -0.00006 0.00017 -0.00016 0.00001 2.08391 A26 2.01367 -0.00007 -0.00115 0.00073 -0.00044 2.01323 A27 2.18560 0.00013 0.00098 -0.00058 0.00040 2.18600 A28 2.19708 0.00017 0.00123 -0.00077 0.00046 2.19754 A29 2.07043 -0.00005 -0.00226 0.00173 -0.00053 2.06990 A30 2.01567 -0.00011 0.00103 -0.00095 0.00007 2.01574 A31 2.22049 0.00008 0.00143 -0.00091 0.00051 2.22101 A32 2.04155 0.00005 0.00078 -0.00002 0.00076 2.04230 A33 2.02115 -0.00013 -0.00220 0.00093 -0.00127 2.01988 A34 2.21872 -0.00017 0.00037 -0.00168 -0.00131 2.21741 A35 2.05112 0.00014 0.00016 0.00091 0.00107 2.05218 A36 2.01335 0.00003 -0.00053 0.00077 0.00024 2.01359 A37 2.01498 -0.00007 0.00104 -0.00042 0.00046 2.01544 A38 2.16677 0.00004 0.00136 -0.00098 0.00022 2.16699 A39 2.10144 0.00002 -0.00193 0.00140 -0.00069 2.10076 A40 1.91236 0.00005 -0.00192 0.00151 -0.00041 1.91195 A41 1.93026 0.00003 0.00106 -0.00031 0.00076 1.93101 A42 1.93192 -0.00006 0.00021 -0.00061 -0.00040 1.93152 A43 1.91062 -0.00001 0.00072 -0.00013 0.00059 1.91121 A44 1.91154 0.00000 0.00007 -0.00010 -0.00004 1.91150 A45 1.86658 -0.00002 -0.00007 -0.00041 -0.00048 1.86610 A46 1.98724 -0.00003 0.00159 -0.00171 -0.00012 1.98712 A47 1.93491 0.00008 -0.00209 0.00199 -0.00011 1.93480 A48 1.92144 -0.00003 0.00035 -0.00022 0.00014 1.92158 A49 1.87754 -0.00001 -0.00016 0.00017 0.00001 1.87756 A50 1.88161 0.00002 0.00034 0.00004 0.00038 1.88199 A51 1.85549 -0.00004 -0.00008 -0.00022 -0.00031 1.85518 A52 1.98043 -0.00000 0.00070 -0.00041 0.00028 1.98072 A53 1.93169 -0.00000 -0.00048 0.00012 -0.00037 1.93133 A54 1.92957 0.00000 -0.00031 0.00027 -0.00004 1.92953 A55 1.88125 -0.00000 -0.00039 -0.00000 -0.00040 1.88085 A56 1.88042 0.00001 0.00042 0.00009 0.00051 1.88092 A57 1.85521 -0.00000 0.00005 -0.00004 0.00001 1.85522 D1 0.00332 0.00000 0.00160 -0.00022 0.00138 0.00470 D2 -3.14106 -0.00000 0.00070 -0.00007 0.00064 -3.14042 D3 2.11336 0.00001 0.00184 -0.00020 0.00164 2.11500 D4 -1.03102 -0.00000 0.00094 -0.00006 0.00089 -1.03013 D5 -2.10641 0.00000 0.00161 -0.00018 0.00143 -2.10498 D6 1.03240 -0.00001 0.00071 -0.00003 0.00068 1.03308 D7 -3.13037 -0.00002 -0.00394 0.00037 -0.00357 -3.13394 D8 -0.01053 -0.00000 -0.00010 0.00078 0.00069 -0.00984 D9 0.01432 -0.00001 -0.00294 0.00020 -0.00274 0.01158 D10 3.13416 0.00000 0.00090 0.00062 0.00152 3.13569 D11 -3.13944 -0.00000 -0.00400 -0.00170 -0.00570 3.13805 D12 -1.02197 -0.00001 -0.00437 -0.00191 -0.00628 -1.02825 D13 1.02891 -0.00002 -0.00481 -0.00171 -0.00652 1.02239 D14 -0.00077 -0.00001 -0.00494 -0.00154 -0.00648 -0.00725 D15 2.11670 -0.00002 -0.00532 -0.00175 -0.00707 2.10964 D16 -2.11561 -0.00002 -0.00575 -0.00156 -0.00731 -2.12291 D17 1.95650 0.00008 0.05240 0.00240 0.05480 2.01130 D18 -2.24275 0.00007 0.05308 0.00165 0.05473 -2.18802 D19 -0.19568 0.00010 0.05369 0.00178 0.05548 -0.14020 D20 -1.16388 0.00007 0.04864 0.00199 0.05063 -1.11324 D21 0.92006 0.00005 0.04932 0.00124 0.05056 0.97062 D22 2.96713 0.00009 0.04993 0.00138 0.05131 3.01844 D23 3.07922 0.00001 0.00835 -0.00362 0.00473 3.08394 D24 -1.07060 -0.00001 0.00738 -0.00328 0.00411 -1.06649 D25 0.94748 0.00002 0.00789 -0.00284 0.00505 0.95253 D26 0.98082 -0.00000 0.00749 -0.00332 0.00417 0.98499 D27 3.11419 -0.00003 0.00653 -0.00298 0.00355 3.11774 D28 -1.15092 -0.00000 0.00704 -0.00254 0.00450 -1.14642 D29 -1.03755 0.00002 0.00774 -0.00307 0.00467 -1.03288 D30 1.09582 0.00000 0.00677 -0.00272 0.00405 1.09987 D31 3.11390 0.00002 0.00728 -0.00228 0.00499 3.11889 D32 -1.81956 -0.00000 0.01258 -0.00386 0.00871 -1.81084 D33 1.31823 -0.00004 0.00812 -0.00475 0.00338 1.32161 D34 2.34732 0.00002 0.01320 -0.00419 0.00900 2.35633 D35 -0.79808 -0.00002 0.00874 -0.00508 0.00367 -0.79441 D36 0.30247 0.00001 0.01258 -0.00407 0.00850 0.31098 D37 -2.84293 -0.00003 0.00812 -0.00496 0.00317 -2.83976 D38 3.12396 -0.00006 -0.00181 -0.00241 -0.00423 3.11973 D39 -0.01963 -0.00002 -0.00346 0.00075 -0.00271 -0.02235 D40 -0.01342 -0.00001 0.00310 -0.00143 0.00167 -0.01175 D41 3.12617 0.00002 0.00145 0.00173 0.00319 3.12936 D42 -3.10067 -0.00001 -0.01731 0.00044 -0.01687 -3.11754 D43 -0.98079 0.00001 -0.01795 0.00094 -0.01701 -0.99780 D44 1.06737 0.00000 -0.01911 0.00174 -0.01738 1.05000 D45 0.03686 -0.00005 -0.02205 -0.00050 -0.02256 0.01431 D46 2.15674 -0.00003 -0.02269 -0.00001 -0.02270 2.13404 D47 -2.07828 -0.00004 -0.02385 0.00079 -0.02306 -2.10135 D48 -3.14048 0.00001 0.00355 -0.00065 0.00290 -3.13757 D49 0.00190 0.00002 0.00161 0.00137 0.00298 0.00488 D50 0.00306 -0.00002 0.00516 -0.00373 0.00143 0.00449 D51 -3.13774 -0.00001 0.00322 -0.00171 0.00150 -3.13624 D52 0.00139 -0.00000 0.00098 -0.00065 0.00033 0.00173 D53 -3.14081 0.00001 0.00096 0.00012 0.00108 -3.13973 D54 -3.14098 -0.00002 0.00292 -0.00265 0.00026 -3.14071 D55 0.00000 -0.00001 0.00290 -0.00188 0.00101 0.00101 D56 -3.13962 -0.00003 0.00154 -0.00129 0.00025 -3.13937 D57 0.00061 0.00004 0.00126 -0.00050 0.00076 0.00136 D58 0.00257 -0.00004 0.00156 -0.00205 -0.00048 0.00209 D59 -3.14038 0.00003 0.00128 -0.00126 0.00002 -3.14036 D60 3.13287 0.00003 0.00545 0.00060 0.00605 3.13893 D61 -1.04258 0.00007 0.00578 0.00121 0.00700 -1.03558 D62 1.02294 0.00003 0.00649 0.00013 0.00663 1.02957 D63 -0.00741 -0.00004 0.00573 -0.00016 0.00557 -0.00184 D64 2.10032 -0.00000 0.00606 0.00046 0.00651 2.10683 D65 -2.11734 -0.00004 0.00677 -0.00062 0.00614 -2.11120 Item Value Threshold Converged? Maximum Force 0.000448 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.224823 0.001800 NO RMS Displacement 0.046859 0.001200 NO Predicted change in Energy=-1.642688D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140018 -0.019719 -0.018414 2 6 0 -0.091729 0.022835 1.491124 3 6 0 1.073349 -0.116957 2.142766 4 6 0 1.329794 -0.113114 3.625729 5 6 0 1.855230 -1.487522 4.126802 6 6 0 2.200410 -1.500473 5.600000 7 6 0 3.502072 -1.456130 5.979388 8 6 0 3.988443 -1.435898 7.341203 9 6 0 5.283245 -1.387336 7.751847 10 6 0 6.487957 -1.342154 6.896146 11 6 0 7.817640 -1.295343 7.638425 12 1 0 8.637215 -1.267097 6.918066 13 1 0 7.868276 -0.410562 8.286022 14 1 0 7.930027 -2.173209 8.287605 15 8 0 6.462057 -1.341742 5.668989 16 1 0 5.472086 -1.380382 8.823902 17 1 0 3.242048 -1.463029 8.133362 18 1 0 4.266715 -1.433523 5.210065 19 6 0 1.022181 -1.551227 6.538377 20 1 0 1.297983 -1.535619 7.594603 21 1 0 0.343945 -0.706355 6.360288 22 1 0 0.434462 -2.461751 6.357563 23 1 0 1.087546 -2.245361 3.916057 24 1 0 2.740405 -1.758475 3.539688 25 1 0 2.090639 0.644551 3.861233 26 1 0 0.430692 0.166024 4.184189 27 1 0 1.968238 -0.270087 1.536209 28 6 0 -1.433452 0.234674 2.149631 29 1 0 -1.383859 0.259759 3.240699 30 1 0 -1.886057 1.177782 1.812774 31 1 0 -2.133670 -0.562766 1.863962 32 1 0 0.851346 -0.175812 -0.455157 33 1 0 -0.798391 -0.826352 -0.371103 34 1 0 -0.548814 0.914886 -0.428074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510910 0.000000 3 C 2.480406 1.342232 0.000000 4 C 3.930503 2.568219 1.504978 0.000000 5 C 4.828901 3.608134 2.534993 1.554398 0.000000 6 C 6.263930 4.945425 3.890611 2.565245 1.513152 7 C 7.162522 5.936940 4.734105 3.473067 2.478941 8 C 8.556502 7.280051 6.104190 4.756356 3.858191 9 C 9.573876 8.371115 7.127333 5.854764 4.990217 10 C 9.669024 8.623789 7.308468 6.229993 5.399310 11 C 11.116597 10.103713 8.779312 7.719556 6.922337 12 H 11.256577 10.359058 9.018779 8.097503 7.337237 13 H 11.543362 10.474739 9.164979 8.034834 7.390242 14 H 11.779351 10.740733 9.434048 8.339075 7.394972 15 O 8.813721 7.891054 6.555342 5.659024 4.860292 16 H 10.560950 9.310998 8.098315 6.766502 5.929238 17 H 8.942761 7.578996 6.511713 5.079147 4.239856 18 H 6.982487 5.911644 4.619443 3.588747 2.644169 19 C 6.832842 5.403076 4.623975 3.262868 2.552199 20 H 7.894544 6.450778 5.637871 4.216217 3.512617 21 H 6.433781 4.942700 4.320522 2.966756 2.807608 22 H 6.851761 5.489287 4.865259 3.712227 2.818510 23 H 4.684064 3.523592 2.770355 2.165513 1.099124 24 H 4.896958 3.923094 2.724894 2.168972 1.096199 25 H 4.524241 3.281262 2.137266 1.099275 2.161407 26 H 4.245243 2.747004 2.158818 1.094614 2.183304 27 H 2.631403 2.081178 1.091873 2.190513 2.864628 28 C 2.537343 1.509545 2.531351 3.152038 4.206019 29 H 3.499581 2.187863 2.717580 2.766079 3.785481 30 H 2.799270 2.158003 3.247049 3.910872 5.143521 31 H 2.795155 2.156724 3.249838 3.911725 4.678349 32 H 1.094491 2.171833 2.608055 4.109316 4.870597 33 H 1.099319 2.165266 3.213439 4.583945 5.264029 34 H 1.099283 2.165180 3.210192 4.584678 5.683123 6 7 8 9 10 6 C 0.000000 7 C 1.356549 0.000000 8 C 2.496602 1.446205 0.000000 9 C 3.761265 2.513746 1.359227 0.000000 10 C 4.481977 3.125531 2.540558 1.478377 0.000000 11 C 5.979174 4.626271 3.843286 2.538600 1.523557 12 H 6.574512 5.223651 4.671040 3.458144 2.150679 13 H 6.366108 5.047525 4.122754 2.814573 2.169078 14 H 6.364300 5.044686 4.120121 2.812489 2.169419 15 O 4.265159 2.978412 2.987295 2.393737 1.227431 16 H 4.594761 3.460918 2.098255 1.088582 2.179380 17 H 2.739404 2.169623 1.088741 2.077924 3.475808 18 H 2.103841 1.084917 2.149230 2.737904 2.790185 19 C 1.507100 2.543889 3.075149 4.433512 5.481461 20 H 2.189532 2.733724 2.704206 3.991118 5.240334 21 H 2.157573 3.268182 3.844059 5.176567 6.200021 22 H 2.148611 3.250312 3.827624 5.158400 6.179674 23 H 2.151509 3.272638 4.560928 5.749207 6.233872 24 H 2.145471 2.573652 4.014121 4.934172 5.048096 25 H 2.763419 3.300239 4.476619 5.427537 5.700359 26 H 2.813118 3.909923 5.019012 6.219998 6.805863 27 H 4.252311 4.847802 6.256061 7.132437 7.092680 28 C 5.302898 6.471881 7.690265 8.895490 9.368271 29 H 4.638071 5.858072 6.967856 8.216668 8.825752 30 H 6.181857 7.302747 8.479659 9.656672 10.115081 31 H 5.798407 7.035369 8.260920 9.505668 10.013130 32 H 6.343471 7.075940 8.497789 9.405553 9.336669 33 H 6.715752 7.695410 9.097527 10.162840 10.303874 34 H 7.051941 7.942730 9.299170 10.306514 10.404546 11 12 13 14 15 11 C 0.000000 12 H 1.091520 0.000000 13 H 1.097627 1.787798 0.000000 14 H 1.097595 1.787957 1.763729 0.000000 15 O 2.391326 2.509398 3.113425 3.115033 0.000000 16 H 2.629489 3.696360 2.640377 2.637738 3.306813 17 H 4.605337 5.533819 4.746891 4.743975 4.056637 18 H 4.304079 4.695342 4.845535 4.841307 2.244674 19 C 6.888675 7.629785 7.157122 7.152971 5.512891 20 H 6.524230 7.375237 6.701684 6.698566 5.514819 21 H 7.605041 8.330898 7.772484 7.963344 6.189741 22 H 7.583695 8.308220 7.949083 7.745439 6.169315 23 H 7.749369 8.183310 8.272931 8.120049 5.724916 24 H 6.541593 6.813754 7.116152 7.046056 4.307932 25 H 7.129439 7.473705 7.353442 7.850541 5.130558 26 H 8.284585 8.767835 8.513234 8.862848 6.391819 27 H 8.514910 8.627495 8.966056 9.205768 6.198606 28 C 10.865105 11.243292 11.162158 11.451959 8.786923 29 H 10.316294 10.783146 10.559670 10.869180 8.367782 30 H 11.585176 11.949088 11.814094 12.227351 9.534642 31 H 11.528645 11.918557 11.887176 12.047187 9.432473 32 H 10.737256 10.778454 11.211629 11.425113 8.387170 33 H 11.773210 11.931341 12.256828 12.368207 9.458458 34 H 11.830092 11.962857 12.187686 12.545523 9.561320 16 17 18 19 20 16 H 0.000000 17 H 2.335968 0.000000 18 H 3.809929 3.097818 0.000000 19 C 5.005444 2.734879 3.507886 0.000000 20 H 4.354126 2.018643 3.809175 1.091752 0.000000 21 H 5.729008 3.480710 4.152096 1.097966 1.766748 22 H 5.712254 3.468926 4.130395 1.098710 1.770214 23 H 6.637720 4.799957 3.527131 2.713422 3.752295 24 H 5.960532 4.630418 2.285907 3.462279 4.309591 25 H 6.337398 4.900889 3.297429 3.623553 4.395394 26 H 7.023814 5.114049 4.280893 2.973383 3.908798 27 H 8.162118 6.824084 4.487070 5.249574 6.225347 28 C 9.738621 7.781229 6.681394 5.336728 6.343689 29 H 8.992563 6.950191 6.218889 4.465801 5.419606 30 H 10.480573 8.556938 7.497807 6.183581 7.136540 31 H 10.341991 8.307478 7.274582 5.725959 6.750032 32 H 10.435667 9.007499 6.733596 7.129549 8.176013 33 H 11.143336 9.436971 7.561309 7.181980 8.267425 34 H 11.274686 9.660398 7.777721 7.555209 8.589469 21 22 23 24 25 21 H 0.000000 22 H 1.757731 0.000000 23 H 2.982574 2.536591 0.000000 24 H 3.847825 3.708421 1.763705 0.000000 25 H 3.334840 4.315518 3.059541 2.510004 0.000000 26 H 2.346055 3.410098 2.513589 3.074712 1.757474 27 H 5.108854 5.513739 3.215742 2.612560 2.501456 28 C 4.666294 5.335400 3.953006 4.829698 3.939137 29 H 3.694661 4.519707 3.583235 4.601327 3.550390 30 H 5.403959 6.267864 4.998402 5.745258 4.504957 31 H 5.135771 5.513066 4.173542 5.290972 4.826127 32 H 6.854868 7.198087 4.842141 4.693842 4.565092 33 H 6.828686 7.033449 4.893882 5.355952 5.331297 34 H 7.036142 7.642865 5.615720 5.805942 5.043605 26 27 28 29 30 26 H 0.000000 27 H 3.092902 0.000000 28 C 2.760284 3.493217 0.000000 29 H 2.047328 3.797706 1.092482 0.000000 30 H 3.466207 4.126549 1.098989 1.770294 0.000000 31 H 3.534196 4.125377 1.099011 1.770358 1.758818 32 H 4.670903 2.285142 3.489086 4.341107 3.803827 33 H 4.821426 3.406098 2.807700 3.816742 3.157355 34 H 4.774222 3.405601 2.808885 3.819213 2.622734 31 32 33 34 31 H 0.000000 32 H 3.799785 0.000000 33 H 2.616861 1.775359 0.000000 34 H 3.154149 1.775050 1.759956 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 -5.363005 -1.681835 0.260457 2 6 0 -4.357032 -0.626565 -0.136118 3 6 0 -3.043896 -0.904123 -0.151017 4 6 0 -1.893691 0.000268 -0.503244 5 6 0 -0.964267 0.257771 0.715780 6 6 0 0.248478 1.099029 0.382373 7 6 0 1.458948 0.500508 0.252907 8 6 0 2.699924 1.161178 -0.086214 9 6 0 3.924836 0.589145 -0.227153 10 6 0 4.263815 -0.840897 -0.066928 11 6 0 5.729577 -1.195274 -0.284150 12 1 0 5.871160 -2.267956 -0.140191 13 1 0 6.049224 -0.916023 -1.296389 14 1 0 6.369463 -0.643583 0.416492 15 8 0 3.450572 -1.713850 0.221469 16 1 0 4.758268 1.239904 -0.485833 17 1 0 2.659256 2.237064 -0.247992 18 1 0 1.528714 -0.570150 0.413748 19 6 0 -0.016380 2.572410 0.208163 20 1 0 0.870401 3.152310 -0.055006 21 1 0 -0.768912 2.744664 -0.572576 22 1 0 -0.431104 2.993560 1.134338 23 1 0 -1.556387 0.749862 1.500199 24 1 0 -0.641149 -0.708878 1.119313 25 1 0 -1.290635 -0.469285 -1.293338 26 1 0 -2.247013 0.953946 -0.908019 27 1 0 -2.744357 -1.912216 0.142603 28 6 0 -4.965699 0.706033 -0.500033 29 1 0 -4.226751 1.459996 -0.781124 30 1 0 -5.667685 0.595629 -1.338367 31 1 0 -5.549775 1.105919 0.340663 32 1 0 -4.881120 -2.630403 0.517201 33 1 0 -5.957766 -1.356766 1.125957 34 1 0 -6.078058 -1.872679 -0.552378 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4842023 0.2013550 0.1815659 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 809.7346117593 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= 1.52D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513764/Gau-14317.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001979 0.000015 0.000229 Ang= 0.23 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) = -582.617212830 A.U. after 11 cycles NFock= 11 Conv=0.51D-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 0.000000330 -0.000009958 0.000002616 2 6 0.000021001 0.000009611 -0.000042179 3 6 0.000025565 -0.000042709 0.000008193 4 6 -0.000039569 0.000042554 -0.000056352 5 6 0.000132628 0.000005033 0.000197318 6 6 -0.000248690 0.000036613 -0.000257502 7 6 0.000309500 -0.000031666 0.000278368 8 6 0.000236472 -0.000006795 -0.000230604 9 6 -0.000247921 0.000016177 0.000048524 10 6 0.000141360 -0.000138619 -0.000649097 11 6 -0.000022665 0.000055926 0.000088766 12 1 0.000061498 0.000000582 0.000039787 13 1 0.000002733 -0.000008477 -0.000006715 14 1 -0.000014884 0.000001678 -0.000024956 15 8 -0.000096086 0.000039158 0.000500775 16 1 -0.000027312 0.000028663 -0.000123846 17 1 -0.000093803 -0.000013859 0.000021272 18 1 0.000030133 0.000000378 0.000078795 19 6 -0.000123746 0.000094996 0.000079343 20 1 0.000008195 -0.000010015 -0.000044841 21 1 0.000012099 -0.000056862 0.000038759 22 1 -0.000000050 -0.000008919 0.000000954 23 1 -0.000014531 -0.000031462 -0.000013404 24 1 0.000000442 0.000038456 0.000020686 25 1 -0.000009751 -0.000009078 0.000033912 26 1 -0.000022258 -0.000008291 -0.000006401 27 1 -0.000018288 -0.000001168 -0.000010875 28 6 -0.000009828 -0.000013440 0.000009786 29 1 0.000010116 -0.000004164 -0.000003477 30 1 0.000006427 0.000001218 0.000020155 31 1 -0.000006978 0.000019785 -0.000002935 32 1 -0.000010878 0.000002720 0.000007107 33 1 0.000010432 0.000006807 0.000003180 34 1 -0.000001694 -0.000004875 -0.000005110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649097 RMS 0.000115627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000498233 RMS 0.000070160 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 1 2 3 4 5 6 7 8 DE= -1.61D-05 DEPred=-1.64D-05 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 5.5384D-01 4.2769D-01 Trust test= 9.79D-01 RLast= 1.43D-01 DXMaxT set to 4.28D-01 ITU= 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00128 0.00236 0.00526 0.00627 0.00631 Eigenvalues --- 0.00648 0.00678 0.00913 0.01257 0.01343 Eigenvalues --- 0.01442 0.01586 0.01853 0.02085 0.02124 Eigenvalues --- 0.02694 0.02705 0.02849 0.03724 0.03995 Eigenvalues --- 0.04103 0.05399 0.05449 0.06797 0.06822 Eigenvalues --- 0.06980 0.07173 0.07219 0.07266 0.07292 Eigenvalues --- 0.07345 0.09218 0.09421 0.12790 0.12919 Eigenvalues --- 0.14817 0.15920 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16073 0.16152 0.16438 Eigenvalues --- 0.16910 0.20262 0.21870 0.21948 0.22015 Eigenvalues --- 0.22934 0.23303 0.24967 0.24997 0.25037 Eigenvalues --- 0.25891 0.26908 0.27222 0.29626 0.31155 Eigenvalues --- 0.31308 0.31356 0.31428 0.31771 0.32105 Eigenvalues --- 0.33117 0.33706 0.33719 0.33737 0.33738 Eigenvalues --- 0.33761 0.33779 0.33782 0.33894 0.33934 Eigenvalues --- 0.33971 0.34048 0.34270 0.34279 0.34507 Eigenvalues --- 0.34577 0.34598 0.34857 0.35135 0.35338 Eigenvalues --- 0.36765 0.41539 0.54542 0.56670 0.57879 Eigenvalues --- 0.95236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-2.91828322D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25038 -0.26516 -0.25542 0.06212 0.15959 RFO-DIIS coefs: 0.04849 Iteration 1 RMS(Cart)= 0.00362151 RMS(Int)= 0.00000877 Iteration 2 RMS(Cart)= 0.00000936 RMS(Int)= 0.00000691 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85521 -0.00001 0.00002 -0.00004 -0.00002 2.85519 R2 2.06829 -0.00001 -0.00002 -0.00001 -0.00003 2.06826 R3 2.07741 -0.00001 0.00005 -0.00008 -0.00003 2.07738 R4 2.07734 -0.00000 0.00002 -0.00001 0.00000 2.07734 R5 2.53645 -0.00001 -0.00001 -0.00001 -0.00002 2.53643 R6 2.85263 0.00001 -0.00007 0.00011 0.00004 2.85267 R7 2.84400 0.00001 -0.00028 0.00026 -0.00001 2.84398 R8 2.06334 -0.00001 0.00007 -0.00008 -0.00000 2.06334 R9 2.93739 0.00002 0.00031 -0.00027 0.00004 2.93743 R10 2.07733 -0.00001 0.00007 -0.00003 0.00003 2.07736 R11 2.06852 0.00001 -0.00000 0.00003 0.00003 2.06855 R12 2.85944 -0.00018 -0.00021 -0.00032 -0.00053 2.85891 R13 2.07704 0.00003 -0.00001 0.00011 0.00010 2.07714 R14 2.07152 -0.00002 0.00006 -0.00010 -0.00004 2.07147 R15 2.56351 0.00027 -0.00022 0.00071 0.00049 2.56400 R16 2.84801 0.00013 0.00013 0.00026 0.00039 2.84840 R17 2.73293 -0.00034 -0.00028 -0.00040 -0.00068 2.73225 R18 2.05020 -0.00003 -0.00012 0.00000 -0.00012 2.05008 R19 2.56857 -0.00023 0.00039 -0.00066 -0.00027 2.56830 R20 2.05742 0.00008 0.00019 0.00001 0.00019 2.05762 R21 2.79373 0.00009 0.00210 -0.00154 0.00056 2.79429 R22 2.05712 -0.00013 -0.00027 -0.00006 -0.00033 2.05679 R23 2.87911 0.00007 -0.00033 0.00047 0.00014 2.87924 R24 2.31951 -0.00050 -0.00062 0.00009 -0.00053 2.31898 R25 2.06267 0.00002 -0.00002 0.00008 0.00006 2.06273 R26 2.07421 -0.00001 0.00008 -0.00011 -0.00004 2.07418 R27 2.07415 -0.00002 0.00007 -0.00010 -0.00003 2.07413 R28 2.06311 -0.00004 -0.00002 -0.00010 -0.00012 2.06299 R29 2.07485 -0.00006 0.00002 -0.00017 -0.00015 2.07471 R30 2.07626 0.00001 0.00002 -0.00001 0.00001 2.07627 R31 2.06449 -0.00000 -0.00001 0.00000 -0.00001 2.06449 R32 2.07679 -0.00001 0.00003 -0.00004 -0.00001 2.07678 R33 2.07683 -0.00001 0.00002 -0.00005 -0.00003 2.07680 A1 1.95384 -0.00000 0.00003 -0.00005 -0.00002 1.95382 A2 1.93943 -0.00000 0.00005 -0.00008 -0.00003 1.93939 A3 1.93935 0.00001 -0.00008 0.00015 0.00007 1.93942 A4 1.88577 -0.00000 0.00006 -0.00007 -0.00001 1.88577 A5 1.88534 -0.00000 0.00005 -0.00005 0.00000 1.88534 A6 1.85622 -0.00000 -0.00011 0.00009 -0.00002 1.85620 A7 2.10582 0.00003 -0.00003 0.00013 0.00010 2.10592 A8 1.99476 0.00004 0.00006 0.00007 0.00013 1.99490 A9 2.18260 -0.00007 -0.00003 -0.00021 -0.00024 2.18236 A10 2.24725 -0.00006 0.00013 -0.00029 -0.00016 2.24709 A11 2.04466 0.00001 -0.00010 0.00009 -0.00001 2.04464 A12 1.99116 0.00005 -0.00003 0.00021 0.00018 1.99134 A13 1.95302 -0.00001 -0.00000 -0.00010 -0.00010 1.95292 A14 1.90795 0.00003 0.00018 0.00022 0.00040 1.90835 A15 1.94273 -0.00001 0.00017 -0.00027 -0.00010 1.94263 A16 1.88221 -0.00002 -0.00011 -0.00002 -0.00013 1.88208 A17 1.91630 0.00001 -0.00019 0.00014 -0.00005 1.91625 A18 1.85818 -0.00000 -0.00006 0.00005 -0.00001 1.85817 A19 1.98071 0.00009 -0.00019 0.00056 0.00037 1.98107 A20 1.88783 -0.00004 0.00000 -0.00018 -0.00017 1.88765 A21 1.89532 -0.00002 -0.00017 0.00005 -0.00012 1.89520 A22 1.91783 -0.00001 0.00035 -0.00027 0.00009 1.91791 A23 1.91254 -0.00004 0.00011 -0.00033 -0.00022 1.91232 A24 1.86594 0.00002 -0.00012 0.00016 0.00004 1.86598 A25 2.08391 -0.00009 0.00034 -0.00068 -0.00033 2.08358 A26 2.01323 0.00008 0.00059 -0.00023 0.00036 2.01360 A27 2.18600 0.00001 -0.00094 0.00093 -0.00001 2.18598 A28 2.19754 0.00002 -0.00004 0.00024 0.00020 2.19774 A29 2.06990 0.00007 -0.00050 0.00079 0.00028 2.07019 A30 2.01574 -0.00009 0.00054 -0.00103 -0.00049 2.01526 A31 2.22101 -0.00000 0.00077 -0.00060 0.00017 2.22118 A32 2.04230 -0.00006 0.00055 -0.00083 -0.00028 2.04202 A33 2.01988 0.00006 -0.00132 0.00143 0.00011 2.01999 A34 2.21741 0.00007 -0.00134 0.00150 0.00017 2.21758 A35 2.05218 -0.00004 0.00132 -0.00135 -0.00002 2.05216 A36 2.01359 -0.00003 0.00001 -0.00016 -0.00014 2.01345 A37 2.01544 -0.00015 -0.00059 -0.00006 -0.00060 2.01483 A38 2.16699 -0.00005 0.00002 -0.00011 -0.00004 2.16695 A39 2.10076 0.00020 0.00043 0.00017 0.00064 2.10140 A40 1.91195 0.00011 0.00023 0.00054 0.00077 1.91272 A41 1.93101 -0.00001 0.00001 -0.00013 -0.00012 1.93089 A42 1.93152 -0.00005 -0.00008 -0.00028 -0.00036 1.93115 A43 1.91121 -0.00004 0.00015 -0.00023 -0.00007 1.91114 A44 1.91150 -0.00003 0.00017 -0.00036 -0.00019 1.91132 A45 1.86610 0.00001 -0.00050 0.00045 -0.00005 1.86605 A46 1.98712 -0.00004 -0.00077 0.00048 -0.00029 1.98683 A47 1.93480 0.00007 0.00048 -0.00003 0.00045 1.93525 A48 1.92158 -0.00001 -0.00012 0.00005 -0.00008 1.92150 A49 1.87756 -0.00001 0.00034 -0.00032 0.00002 1.87757 A50 1.88199 0.00001 0.00018 -0.00026 -0.00008 1.88191 A51 1.85518 -0.00002 -0.00005 0.00004 -0.00002 1.85517 A52 1.98072 -0.00002 -0.00006 -0.00008 -0.00014 1.98058 A53 1.93133 0.00001 -0.00007 0.00007 0.00000 1.93133 A54 1.92953 0.00002 -0.00000 0.00019 0.00018 1.92971 A55 1.88085 -0.00000 0.00006 -0.00018 -0.00012 1.88073 A56 1.88092 0.00000 0.00012 -0.00004 0.00008 1.88101 A57 1.85522 -0.00001 -0.00004 0.00004 -0.00000 1.85522 D1 0.00470 0.00000 0.00001 -0.00022 -0.00021 0.00449 D2 -3.14042 -0.00000 -0.00001 -0.00049 -0.00050 -3.14093 D3 2.11500 -0.00000 0.00014 -0.00039 -0.00026 2.11474 D4 -1.03013 -0.00001 0.00012 -0.00067 -0.00055 -1.03068 D5 -2.10498 -0.00000 -0.00002 -0.00024 -0.00025 -2.10523 D6 1.03308 -0.00000 -0.00004 -0.00051 -0.00055 1.03253 D7 -3.13394 -0.00001 0.00005 -0.00081 -0.00076 -3.13470 D8 -0.00984 0.00000 0.00020 0.00001 0.00021 -0.00963 D9 0.01158 -0.00000 0.00007 -0.00051 -0.00044 0.01115 D10 3.13569 0.00001 0.00022 0.00032 0.00053 3.13622 D11 3.13805 -0.00000 -0.00092 -0.00119 -0.00211 3.13594 D12 -1.02825 -0.00002 -0.00094 -0.00143 -0.00237 -1.03062 D13 1.02239 -0.00001 -0.00104 -0.00121 -0.00226 1.02013 D14 -0.00725 -0.00001 -0.00094 -0.00147 -0.00242 -0.00967 D15 2.10964 -0.00002 -0.00096 -0.00171 -0.00268 2.10696 D16 -2.12291 -0.00001 -0.00106 -0.00150 -0.00256 -2.12548 D17 2.01130 0.00002 0.00455 0.00084 0.00540 2.01670 D18 -2.18802 0.00001 0.00454 0.00090 0.00543 -2.18259 D19 -0.14020 0.00002 0.00468 0.00093 0.00561 -0.13459 D20 -1.11324 0.00001 0.00441 0.00004 0.00445 -1.10879 D21 0.97062 -0.00000 0.00439 0.00010 0.00449 0.97511 D22 3.01844 0.00001 0.00453 0.00013 0.00467 3.02310 D23 3.08394 -0.00000 0.00006 -0.00159 -0.00153 3.08241 D24 -1.06649 0.00001 0.00039 -0.00169 -0.00130 -1.06779 D25 0.95253 0.00000 0.00017 -0.00157 -0.00140 0.95113 D26 0.98499 -0.00002 -0.00009 -0.00179 -0.00188 0.98311 D27 3.11774 -0.00000 0.00024 -0.00189 -0.00165 3.11609 D28 -1.14642 -0.00001 0.00001 -0.00177 -0.00175 -1.14817 D29 -1.03288 -0.00001 0.00014 -0.00191 -0.00176 -1.03465 D30 1.09987 0.00000 0.00047 -0.00201 -0.00154 1.09833 D31 3.11889 -0.00001 0.00025 -0.00189 -0.00164 3.11725 D32 -1.81084 -0.00004 -0.00127 -0.00438 -0.00565 -1.81649 D33 1.32161 -0.00002 -0.00041 -0.00350 -0.00392 1.31769 D34 2.35633 -0.00004 -0.00140 -0.00435 -0.00574 2.35059 D35 -0.79441 -0.00002 -0.00054 -0.00346 -0.00401 -0.79841 D36 0.31098 -0.00003 -0.00153 -0.00419 -0.00571 0.30526 D37 -2.83976 -0.00001 -0.00067 -0.00330 -0.00398 -2.84374 D38 3.11973 0.00001 -0.00044 0.00140 0.00096 3.12069 D39 -0.02235 0.00001 0.00010 0.00048 0.00059 -0.02176 D40 -0.01175 -0.00001 -0.00138 0.00043 -0.00096 -0.01270 D41 3.12936 -0.00002 -0.00084 -0.00049 -0.00133 3.12803 D42 -3.11754 -0.00003 -0.00209 -0.00064 -0.00273 -3.12027 D43 -0.99780 -0.00002 -0.00185 -0.00073 -0.00258 -1.00038 D44 1.05000 0.00000 -0.00170 -0.00068 -0.00237 1.04762 D45 0.01431 -0.00000 -0.00118 0.00029 -0.00089 0.01342 D46 2.13404 0.00001 -0.00094 0.00020 -0.00073 2.13331 D47 -2.10135 0.00002 -0.00079 0.00026 -0.00053 -2.10188 D48 -3.13757 -0.00001 0.00054 -0.00082 -0.00028 -3.13785 D49 0.00488 -0.00001 0.00035 -0.00111 -0.00075 0.00413 D50 0.00449 -0.00000 0.00001 0.00007 0.00008 0.00458 D51 -3.13624 -0.00001 -0.00018 -0.00021 -0.00039 -3.13663 D52 0.00173 -0.00002 -0.00010 -0.00057 -0.00067 0.00106 D53 -3.13973 -0.00003 0.00005 -0.00104 -0.00099 -3.14072 D54 -3.14071 -0.00002 0.00009 -0.00029 -0.00020 -3.14091 D55 0.00101 -0.00002 0.00024 -0.00076 -0.00052 0.00049 D56 -3.13937 -0.00002 -0.00024 -0.00008 -0.00031 -3.13968 D57 0.00136 0.00002 0.00026 0.00020 0.00046 0.00183 D58 0.00209 -0.00001 -0.00038 0.00039 0.00001 0.00210 D59 -3.14036 0.00002 0.00012 0.00067 0.00078 -3.13958 D60 3.13893 0.00001 0.00079 0.00031 0.00110 3.14002 D61 -1.03558 0.00003 0.00113 0.00029 0.00143 -1.03416 D62 1.02957 0.00001 0.00047 0.00059 0.00106 1.03063 D63 -0.00184 -0.00002 0.00031 0.00004 0.00035 -0.00149 D64 2.10683 -0.00000 0.00065 0.00003 0.00068 2.10752 D65 -2.11120 -0.00002 -0.00001 0.00032 0.00031 -2.11089 Item Value Threshold Converged? Maximum Force 0.000498 0.000450 NO RMS Force 0.000070 0.000300 YES Maximum Displacement 0.017805 0.001800 NO RMS Displacement 0.003620 0.001200 NO Predicted change in Energy=-1.394613D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139097 -0.019741 -0.019617 2 6 0 -0.093158 0.022127 1.490004 3 6 0 1.070864 -0.117702 2.143502 4 6 0 1.324746 -0.113550 3.626898 5 6 0 1.856425 -1.485641 4.127806 6 6 0 2.201260 -1.497887 5.600802 7 6 0 3.503268 -1.454453 5.980035 8 6 0 3.990055 -1.434825 7.341329 9 6 0 5.284851 -1.387490 7.751663 10 6 0 6.489834 -1.344065 6.895742 11 6 0 7.819184 -1.297932 7.638808 12 1 0 8.639749 -1.269831 6.919526 13 1 0 7.869541 -0.413468 8.286828 14 1 0 7.930489 -2.176084 8.287764 15 8 0 6.463850 -1.343777 5.668865 16 1 0 5.473835 -1.379884 8.823511 17 1 0 3.243628 -1.460923 8.133633 18 1 0 4.267971 -1.432519 5.210840 19 6 0 1.023062 -1.549272 6.539515 20 1 0 1.299436 -1.535839 7.595556 21 1 0 0.345236 -0.703757 6.363410 22 1 0 0.434707 -2.459131 6.357374 23 1 0 1.092301 -2.246940 3.916314 24 1 0 2.743093 -1.752138 3.540949 25 1 0 2.081217 0.647809 3.864656 26 1 0 0.423135 0.160359 4.183928 27 1 0 1.966806 -0.270166 1.538337 28 6 0 -1.435818 0.233772 2.146707 29 1 0 -1.387931 0.256226 3.237905 30 1 0 -1.886779 1.178243 1.811489 31 1 0 -2.136519 -0.562116 1.857962 32 1 0 0.853000 -0.175209 -0.454874 33 1 0 -0.796543 -0.826515 -0.373658 34 1 0 -0.547688 0.914837 -0.429545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510900 0.000000 3 C 2.480461 1.342222 0.000000 4 C 3.930485 2.568108 1.504971 0.000000 5 C 4.830330 3.610019 2.534921 1.554421 0.000000 6 C 6.265085 4.947066 3.890454 2.565339 1.512871 7 C 7.163870 5.939271 4.735238 3.475806 2.478672 8 C 8.557797 7.282400 6.105235 4.758848 3.857680 9 C 9.575110 8.373671 7.128921 5.858244 4.989596 10 C 9.670509 8.626950 7.311155 6.235194 5.399073 11 C 11.118429 10.107200 8.782434 7.725018 6.922200 12 H 11.259777 10.364002 9.023626 8.104792 7.338512 13 H 11.545143 10.478127 9.167876 8.039853 7.389491 14 H 11.780518 10.743397 9.436278 8.343473 7.394336 15 O 8.815373 7.894488 6.558639 5.665111 4.860386 16 H 10.562003 9.313290 8.099492 6.769293 5.928447 17 H 8.944010 7.580988 6.512051 5.080175 4.239291 18 H 6.983972 5.914394 4.621558 3.593205 2.644114 19 C 6.834639 5.404887 4.623484 3.261234 2.552427 20 H 7.896758 6.453243 5.638107 4.215897 3.512556 21 H 6.437817 4.946634 4.321761 2.965853 2.809442 22 H 6.851707 5.488768 4.862479 3.708021 2.817790 23 H 4.687036 3.527174 2.770736 2.165444 1.099178 24 H 4.897535 3.924119 2.724076 2.168886 1.096176 25 H 4.523604 3.279994 2.137567 1.099293 2.161340 26 H 4.244800 2.746433 2.158752 1.094629 2.183297 27 H 2.631494 2.081159 1.091871 2.190629 2.862675 28 C 2.537462 1.509566 2.531205 3.151558 4.209513 29 H 3.499599 2.187784 2.717206 2.765261 3.788386 30 H 2.800448 2.158016 3.246130 3.908751 5.145210 31 H 2.794489 2.156863 3.250591 3.912890 4.684943 32 H 1.094475 2.171798 2.608128 4.109406 4.870837 33 H 1.099302 2.165220 3.213366 4.583955 5.266485 34 H 1.099283 2.165225 3.210361 4.584575 5.684321 6 7 8 9 10 6 C 0.000000 7 C 1.356809 0.000000 8 C 2.496638 1.445846 0.000000 9 C 3.761239 2.513401 1.359084 0.000000 10 C 4.482455 3.125745 2.540803 1.478672 0.000000 11 C 5.979508 4.626355 3.843105 2.538425 1.523629 12 H 6.576108 5.224956 4.671702 3.458560 2.151328 13 H 6.365541 5.046710 4.121595 2.813493 2.169037 14 H 6.364258 5.044467 4.119736 2.812239 2.169208 15 O 4.265919 2.978947 2.987489 2.393741 1.227152 16 H 4.594511 3.460355 2.097971 1.088408 2.179410 17 H 2.739184 2.169203 1.088843 2.077952 3.476188 18 H 2.104196 1.084856 2.148541 2.737125 2.789874 19 C 1.507306 2.544294 3.075558 4.433770 5.482208 20 H 2.189468 2.733754 2.704490 3.991229 5.240873 21 H 2.158017 3.268591 3.843891 5.176343 6.200763 22 H 2.148744 3.250820 3.828560 5.159103 6.180435 23 H 2.151365 3.271046 4.559303 5.746828 6.231014 24 H 2.145045 2.572084 4.012292 4.931896 5.045714 25 H 2.762721 3.304022 4.479764 5.432727 5.708848 26 H 2.814079 3.914184 5.023616 6.225821 6.813374 27 H 4.250398 4.846847 6.254973 7.131847 7.093154 28 C 5.306388 6.476039 7.694701 8.900079 9.373306 29 H 4.641388 5.862552 6.972838 8.222032 8.831754 30 H 6.183254 7.304825 8.482007 9.659240 10.118267 31 H 5.805243 7.042368 8.268243 9.512816 10.020212 32 H 6.343382 7.075905 8.497561 9.405220 9.336578 33 H 6.718016 7.697538 9.099593 10.164589 10.305500 34 H 7.052875 7.943960 9.300458 10.307831 10.406210 11 12 13 14 15 11 C 0.000000 12 H 1.091551 0.000000 13 H 1.097607 1.787762 0.000000 14 H 1.097580 1.787853 1.763669 0.000000 15 O 2.391591 2.510808 3.113707 3.114866 0.000000 16 H 2.628858 3.695982 2.638445 2.637443 3.306542 17 H 4.605120 5.534320 4.745493 4.743615 4.056924 18 H 4.303981 4.696650 4.844737 4.840908 2.244894 19 C 6.889041 7.631279 7.156636 7.152749 5.513841 20 H 6.524230 7.376176 6.701034 6.697756 5.515451 21 H 7.605234 8.332386 7.771678 7.962848 6.191079 22 H 7.584257 8.309824 7.948854 7.745532 6.169978 23 H 7.746517 8.181565 8.270066 8.116367 5.721947 24 H 6.539529 6.813072 7.113077 7.044221 4.305673 25 H 7.138234 7.484913 7.361155 7.858259 5.140920 26 H 8.292427 8.777340 8.521269 8.869092 6.399821 27 H 8.516007 8.630452 8.966880 9.206128 6.199783 28 C 10.870343 11.249786 11.167350 11.456338 8.791986 29 H 10.322515 10.790623 10.566025 10.874288 8.373771 30 H 11.588564 11.953782 11.817332 12.229979 9.537974 31 H 11.535841 11.926787 11.894270 12.053709 9.439297 32 H 10.737594 10.780234 11.211867 11.424888 8.387334 33 H 11.775084 11.934433 12.258696 12.369424 9.460072 34 H 11.832127 11.966229 12.189721 12.546902 9.563139 16 17 18 19 20 16 H 0.000000 17 H 2.335878 0.000000 18 H 3.808972 3.097225 0.000000 19 C 5.005469 2.734946 3.508339 0.000000 20 H 4.354056 2.018668 3.809166 1.091690 0.000000 21 H 5.728157 3.479607 4.152995 1.097887 1.766647 22 H 5.713092 3.470093 4.130664 1.098717 1.770118 23 H 6.635527 4.799147 3.524764 2.715275 3.753051 24 H 5.958270 4.629047 2.283844 3.462811 4.309381 25 H 6.341264 4.901236 3.304825 3.619631 4.393076 26 H 7.029058 5.117021 4.286557 2.971791 3.909501 27 H 8.161157 6.822470 4.487059 5.247718 6.223922 28 C 9.743044 7.785402 6.685705 5.340608 6.348471 29 H 8.997760 6.954717 6.223629 4.469153 5.424256 30 H 10.482896 8.558959 7.500174 6.185527 7.139583 31 H 10.349160 8.314919 7.281269 5.733617 6.758247 32 H 10.435123 9.007253 6.733734 7.130109 8.176799 33 H 11.145034 9.439250 7.563277 7.185074 8.270709 34 H 11.275794 9.661590 7.779113 7.556910 8.591852 21 22 23 24 25 21 H 0.000000 22 H 1.757663 0.000000 23 H 2.987943 2.536973 0.000000 24 H 3.849040 3.709546 1.763758 0.000000 25 H 3.329284 4.310187 3.059444 2.510500 0.000000 26 H 2.345828 3.403782 2.512865 3.074618 1.757493 27 H 5.108700 5.510173 3.213591 2.609467 2.503503 28 C 4.672440 5.336694 3.959397 4.832292 3.936028 29 H 3.700569 4.519542 3.588541 4.603338 3.546991 30 H 5.407754 6.267764 5.003707 5.745771 4.499094 31 H 5.145700 5.518567 4.183387 5.297095 4.824940 32 H 6.857565 7.197083 4.843203 4.693161 4.565547 33 H 6.834238 7.034785 4.897877 5.358167 5.330895 34 H 7.039986 7.642711 5.618976 5.805758 5.042085 26 27 28 29 30 26 H 0.000000 27 H 3.093125 0.000000 28 C 2.758870 3.493124 0.000000 29 H 2.045509 3.797351 1.092479 0.000000 30 H 3.464139 4.125847 1.098983 1.770206 0.000000 31 H 3.533258 4.126096 1.098996 1.770398 1.758801 32 H 4.670747 2.285273 3.489152 4.341028 3.804553 33 H 4.820075 3.406075 2.808046 3.816471 3.159515 34 H 4.774502 3.405800 2.808861 3.819682 2.623886 31 32 33 34 31 H 0.000000 32 H 3.799492 0.000000 33 H 2.616404 1.775328 0.000000 34 H 3.152533 1.775041 1.759931 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 -5.362953 -1.684235 0.259349 2 6 0 -4.358753 -0.626645 -0.135496 3 6 0 -3.045165 -0.901956 -0.151236 4 6 0 -1.896795 0.004945 -0.502968 5 6 0 -0.963090 0.256523 0.714048 6 6 0 0.249014 1.098274 0.380828 7 6 0 1.459849 0.499876 0.251493 8 6 0 2.700772 1.160541 -0.086300 9 6 0 3.925731 0.588823 -0.226735 10 6 0 4.265247 -0.841383 -0.066388 11 6 0 5.731400 -1.194410 -0.283677 12 1 0 5.874597 -2.267087 -0.141046 13 1 0 6.051024 -0.913435 -1.295425 14 1 0 6.370372 -0.642815 0.417849 15 8 0 3.452286 -1.714486 0.221165 16 1 0 4.758923 1.239622 -0.485353 17 1 0 2.659856 2.236547 -0.247904 18 1 0 1.530004 -0.570782 0.411749 19 6 0 -0.015718 2.572149 0.208831 20 1 0 0.871607 3.152329 -0.051617 21 1 0 -0.766859 2.746233 -0.572730 22 1 0 -0.431842 2.991548 1.135182 23 1 0 -1.552485 0.745356 1.502622 24 1 0 -0.639214 -0.712125 1.112075 25 1 0 -1.296137 -0.459747 -1.297773 26 1 0 -2.252271 0.960582 -0.901223 27 1 0 -2.743881 -1.910145 0.140250 28 6 0 -4.969469 0.705629 -0.497246 29 1 0 -4.231430 1.461697 -0.775040 30 1 0 -5.669446 0.595929 -1.337342 31 1 0 -5.556105 1.102311 0.343167 32 1 0 -4.879507 -2.632546 0.514028 33 1 0 -5.957833 -1.361788 1.125728 34 1 0 -6.078078 -1.874588 -0.553539 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4847630 0.2012198 0.1814478 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 809.6590078343 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= 1.52D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513764/Gau-14317.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000346 -0.000035 -0.000026 Ang= -0.04 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) = -582.617215301 A.U. after 8 cycles NFock= 8 Conv=0.79D-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 -0.000005974 -0.000018327 0.000010615 2 6 -0.000006684 0.000014186 -0.000020574 3 6 0.000030080 0.000009758 0.000011493 4 6 -0.000045950 -0.000021389 -0.000013483 5 6 0.000062569 0.000066587 0.000067157 6 6 -0.000040498 -0.000072523 -0.000079601 7 6 0.000044499 -0.000061429 0.000088526 8 6 0.000063087 0.000024701 -0.000008556 9 6 -0.000051352 0.000004820 -0.000059406 10 6 0.000021329 -0.000015230 -0.000212792 11 6 -0.000004682 0.000014212 0.000065477 12 1 0.000013198 -0.000000427 0.000011985 13 1 -0.000000106 -0.000000647 -0.000005053 14 1 -0.000002353 -0.000005170 -0.000009842 15 8 -0.000056847 -0.000002860 0.000158356 16 1 -0.000005025 -0.000003554 -0.000009144 17 1 -0.000032199 -0.000002424 0.000007624 18 1 0.000010506 0.000020269 -0.000009062 19 6 -0.000011604 0.000079047 0.000013803 20 1 0.000013162 -0.000005355 -0.000000451 21 1 0.000005495 -0.000012160 0.000016452 22 1 0.000012336 -0.000006712 -0.000008574 23 1 -0.000001520 -0.000029897 -0.000000741 24 1 -0.000000119 0.000019034 0.000006652 25 1 -0.000001845 0.000006687 -0.000002280 26 1 0.000006507 -0.000000706 -0.000014557 27 1 -0.000006599 -0.000004617 0.000000284 28 6 -0.000008863 -0.000006478 0.000001366 29 1 -0.000005720 -0.000007697 -0.000010887 30 1 0.000001603 0.000007615 0.000007996 31 1 -0.000000615 0.000011196 -0.000005091 32 1 -0.000000168 0.000002527 0.000002046 33 1 0.000003754 -0.000000362 -0.000002292 34 1 0.000000598 -0.000002674 0.000002551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212792 RMS 0.000037897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156730 RMS 0.000025223 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 1 2 3 4 5 6 7 8 9 DE= -2.47D-06 DEPred=-1.39D-06 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 7.1929D-01 5.9706D-02 Trust test= 1.77D+00 RLast= 1.99D-02 DXMaxT set to 4.28D-01 ITU= 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00115 0.00226 0.00382 0.00526 0.00628 Eigenvalues --- 0.00641 0.00679 0.00914 0.01263 0.01395 Eigenvalues --- 0.01444 0.01593 0.01859 0.02084 0.02175 Eigenvalues --- 0.02691 0.02706 0.02851 0.03807 0.04018 Eigenvalues --- 0.04120 0.05395 0.05452 0.06777 0.06823 Eigenvalues --- 0.06981 0.07173 0.07227 0.07270 0.07288 Eigenvalues --- 0.07328 0.09248 0.09435 0.12791 0.12912 Eigenvalues --- 0.14739 0.15824 0.15949 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16045 0.16078 0.16166 0.16453 Eigenvalues --- 0.16655 0.20271 0.21395 0.21897 0.22135 Eigenvalues --- 0.22937 0.23298 0.24869 0.24991 0.25134 Eigenvalues --- 0.25538 0.26884 0.26998 0.29681 0.31207 Eigenvalues --- 0.31292 0.31329 0.31417 0.31861 0.32554 Eigenvalues --- 0.33204 0.33703 0.33719 0.33732 0.33742 Eigenvalues --- 0.33759 0.33780 0.33818 0.33895 0.33935 Eigenvalues --- 0.33956 0.34042 0.34269 0.34291 0.34511 Eigenvalues --- 0.34576 0.34598 0.34883 0.35149 0.35837 Eigenvalues --- 0.37231 0.40968 0.53413 0.56694 0.58649 Eigenvalues --- 0.91603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-2.55506728D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.21897 -0.92910 -0.69229 0.28567 0.01863 RFO-DIIS coefs: 0.07038 0.02775 Iteration 1 RMS(Cart)= 0.00605328 RMS(Int)= 0.00001229 Iteration 2 RMS(Cart)= 0.00002030 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85519 -0.00001 -0.00003 -0.00003 -0.00006 2.85512 R2 2.06826 -0.00000 -0.00007 0.00005 -0.00001 2.06824 R3 2.07738 -0.00000 -0.00004 0.00003 -0.00002 2.07736 R4 2.07734 -0.00000 0.00001 -0.00002 -0.00001 2.07733 R5 2.53643 0.00003 -0.00000 0.00005 0.00005 2.53648 R6 2.85267 0.00001 0.00005 0.00002 0.00007 2.85274 R7 2.84398 -0.00000 -0.00008 0.00005 -0.00003 2.84396 R8 2.06334 -0.00001 -0.00000 -0.00001 -0.00001 2.06333 R9 2.93743 0.00002 0.00016 -0.00009 0.00007 2.93750 R10 2.07736 0.00000 0.00002 0.00004 0.00007 2.07743 R11 2.06855 -0.00001 0.00008 -0.00013 -0.00005 2.06849 R12 2.85891 -0.00005 -0.00105 0.00064 -0.00040 2.85851 R13 2.07714 0.00002 0.00011 0.00004 0.00015 2.07729 R14 2.07147 -0.00001 -0.00004 -0.00001 -0.00005 2.07142 R15 2.56400 0.00001 0.00088 -0.00065 0.00022 2.56422 R16 2.84840 -0.00000 0.00077 -0.00063 0.00014 2.84853 R17 2.73225 -0.00008 -0.00132 0.00088 -0.00044 2.73181 R18 2.05008 0.00001 -0.00026 0.00025 -0.00002 2.05006 R19 2.56830 -0.00010 -0.00045 0.00024 -0.00021 2.56809 R20 2.05762 0.00003 0.00032 -0.00013 0.00019 2.05780 R21 2.79429 -0.00003 0.00124 -0.00090 0.00034 2.79463 R22 2.05679 -0.00001 -0.00067 0.00051 -0.00016 2.05664 R23 2.87924 0.00004 0.00014 0.00005 0.00019 2.87943 R24 2.31898 -0.00016 -0.00099 0.00052 -0.00047 2.31851 R25 2.06273 0.00000 0.00011 -0.00008 0.00003 2.06276 R26 2.07418 -0.00000 -0.00005 0.00002 -0.00003 2.07415 R27 2.07413 -0.00000 -0.00005 0.00005 -0.00001 2.07412 R28 2.06299 0.00000 -0.00027 0.00024 -0.00003 2.06296 R29 2.07471 -0.00002 -0.00017 0.00004 -0.00013 2.07458 R30 2.07627 0.00000 0.00001 -0.00001 0.00000 2.07628 R31 2.06449 -0.00001 -0.00003 -0.00001 -0.00004 2.06444 R32 2.07678 0.00000 -0.00002 0.00003 0.00001 2.07679 R33 2.07680 -0.00001 -0.00003 -0.00001 -0.00004 2.07676 A1 1.95382 -0.00000 -0.00005 0.00002 -0.00003 1.95379 A2 1.93939 0.00000 -0.00004 0.00006 0.00002 1.93941 A3 1.93942 -0.00000 0.00013 -0.00013 0.00000 1.93942 A4 1.88577 -0.00000 -0.00000 0.00001 0.00001 1.88577 A5 1.88534 0.00000 0.00002 -0.00003 -0.00000 1.88534 A6 1.85620 0.00000 -0.00005 0.00006 0.00000 1.85620 A7 2.10592 -0.00001 0.00015 -0.00020 -0.00005 2.10587 A8 1.99490 -0.00001 0.00018 -0.00018 -0.00000 1.99490 A9 2.18236 0.00002 -0.00033 0.00038 0.00005 2.18241 A10 2.24709 0.00002 -0.00019 0.00031 0.00012 2.24721 A11 2.04464 -0.00001 -0.00006 -0.00006 -0.00011 2.04453 A12 1.99134 -0.00001 0.00026 -0.00026 -0.00000 1.99134 A13 1.95292 -0.00001 -0.00012 -0.00000 -0.00012 1.95280 A14 1.90835 -0.00000 0.00061 -0.00047 0.00015 1.90850 A15 1.94263 -0.00000 -0.00003 -0.00004 -0.00007 1.94256 A16 1.88208 0.00000 -0.00032 0.00028 -0.00004 1.88204 A17 1.91625 0.00001 -0.00011 0.00021 0.00010 1.91635 A18 1.85817 -0.00000 -0.00004 0.00003 -0.00001 1.85816 A19 1.98107 0.00009 0.00043 0.00032 0.00076 1.98183 A20 1.88765 -0.00003 -0.00028 -0.00001 -0.00029 1.88736 A21 1.89520 -0.00002 -0.00002 -0.00005 -0.00007 1.89513 A22 1.91791 -0.00003 0.00004 -0.00020 -0.00016 1.91775 A23 1.91232 -0.00003 -0.00033 0.00013 -0.00020 1.91212 A24 1.86598 0.00001 0.00014 -0.00022 -0.00008 1.86590 A25 2.08358 0.00000 -0.00057 0.00046 -0.00011 2.08347 A26 2.01360 0.00006 0.00041 0.00012 0.00053 2.01413 A27 2.18598 -0.00006 0.00016 -0.00058 -0.00042 2.18556 A28 2.19774 -0.00002 0.00055 -0.00056 -0.00001 2.19774 A29 2.07019 0.00001 0.00046 -0.00039 0.00007 2.07026 A30 2.01526 0.00001 -0.00101 0.00095 -0.00007 2.01519 A31 2.22118 -0.00004 0.00002 0.00007 0.00009 2.22127 A32 2.04202 0.00000 -0.00013 -0.00007 -0.00020 2.04182 A33 2.01999 0.00004 0.00011 -0.00000 0.00011 2.02010 A34 2.21758 0.00000 -0.00044 0.00071 0.00027 2.21785 A35 2.05216 -0.00001 0.00041 -0.00049 -0.00007 2.05209 A36 2.01345 0.00000 0.00003 -0.00022 -0.00019 2.01325 A37 2.01483 -0.00007 -0.00091 0.00011 -0.00077 2.01406 A38 2.16695 -0.00003 -0.00027 0.00023 -0.00002 2.16693 A39 2.10140 0.00011 0.00113 -0.00035 0.00079 2.10219 A40 1.91272 0.00003 0.00133 -0.00075 0.00058 1.91330 A41 1.93089 -0.00000 -0.00025 0.00019 -0.00006 1.93083 A42 1.93115 -0.00001 -0.00058 0.00025 -0.00033 1.93083 A43 1.91114 -0.00001 -0.00011 0.00006 -0.00005 1.91109 A44 1.91132 -0.00001 -0.00023 0.00003 -0.00019 1.91112 A45 1.86605 0.00001 -0.00021 0.00024 0.00003 1.86608 A46 1.98683 -0.00002 -0.00058 0.00025 -0.00033 1.98650 A47 1.93525 0.00003 0.00101 -0.00056 0.00044 1.93569 A48 1.92150 -0.00002 -0.00024 -0.00001 -0.00025 1.92125 A49 1.87757 -0.00000 0.00006 0.00001 0.00006 1.87764 A50 1.88191 0.00001 -0.00010 0.00006 -0.00003 1.88187 A51 1.85517 0.00001 -0.00014 0.00028 0.00013 1.85530 A52 1.98058 0.00000 -0.00024 0.00025 0.00000 1.98058 A53 1.93133 0.00000 0.00002 -0.00004 -0.00002 1.93130 A54 1.92971 0.00000 0.00028 -0.00016 0.00012 1.92982 A55 1.88073 -0.00000 -0.00015 0.00002 -0.00013 1.88059 A56 1.88101 -0.00000 0.00013 -0.00008 0.00005 1.88106 A57 1.85522 -0.00000 -0.00003 0.00001 -0.00002 1.85520 D1 0.00449 -0.00000 -0.00026 -0.00039 -0.00065 0.00384 D2 -3.14093 -0.00000 -0.00079 0.00017 -0.00062 -3.14154 D3 2.11474 -0.00000 -0.00033 -0.00031 -0.00064 2.11410 D4 -1.03068 -0.00000 -0.00086 0.00025 -0.00061 -1.03129 D5 -2.10523 -0.00000 -0.00034 -0.00028 -0.00063 -2.10586 D6 1.03253 0.00000 -0.00087 0.00028 -0.00060 1.03194 D7 -3.13470 0.00000 -0.00107 0.00083 -0.00024 -3.13494 D8 -0.00963 0.00000 0.00025 0.00008 0.00033 -0.00930 D9 0.01115 0.00000 -0.00049 0.00021 -0.00028 0.01087 D10 3.13622 0.00000 0.00084 -0.00054 0.00029 3.13651 D11 3.13594 -0.00001 -0.00290 -0.00065 -0.00354 3.13239 D12 -1.03062 -0.00001 -0.00325 -0.00048 -0.00373 -1.03435 D13 1.02013 -0.00001 -0.00310 -0.00060 -0.00370 1.01643 D14 -0.00967 -0.00001 -0.00345 -0.00006 -0.00351 -0.01318 D15 2.10696 -0.00001 -0.00380 0.00011 -0.00370 2.10326 D16 -2.12548 -0.00001 -0.00365 -0.00002 -0.00367 -2.12915 D17 2.01670 0.00001 0.00680 -0.00069 0.00611 2.02280 D18 -2.18259 0.00000 0.00673 -0.00065 0.00608 -2.17651 D19 -0.13459 -0.00000 0.00704 -0.00093 0.00612 -0.12847 D20 -1.10879 0.00001 0.00551 0.00004 0.00555 -1.10324 D21 0.97511 0.00001 0.00545 0.00008 0.00552 0.98063 D22 3.02310 0.00000 0.00576 -0.00019 0.00557 3.02867 D23 3.08241 -0.00000 -0.00187 0.00006 -0.00181 3.08060 D24 -1.06779 -0.00000 -0.00173 0.00001 -0.00173 -1.06952 D25 0.95113 -0.00001 -0.00173 -0.00029 -0.00202 0.94911 D26 0.98311 0.00000 -0.00235 0.00046 -0.00189 0.98122 D27 3.11609 0.00001 -0.00221 0.00040 -0.00181 3.11428 D28 -1.14817 -0.00000 -0.00221 0.00011 -0.00210 -1.15027 D29 -1.03465 -0.00000 -0.00207 0.00015 -0.00191 -1.03656 D30 1.09833 -0.00000 -0.00193 0.00010 -0.00183 1.09650 D31 3.11725 -0.00001 -0.00193 -0.00019 -0.00212 3.11513 D32 -1.81649 -0.00003 -0.00835 -0.00033 -0.00868 -1.82517 D33 1.31769 -0.00003 -0.00739 -0.00062 -0.00801 1.30968 D34 2.35059 -0.00003 -0.00832 -0.00039 -0.00870 2.34188 D35 -0.79841 -0.00004 -0.00736 -0.00068 -0.00804 -0.80645 D36 0.30526 -0.00001 -0.00832 -0.00008 -0.00839 0.29687 D37 -2.84374 -0.00001 -0.00736 -0.00037 -0.00773 -2.85146 D38 3.12069 -0.00001 -0.00029 0.00027 -0.00001 3.12068 D39 -0.02176 0.00000 0.00029 0.00012 0.00040 -0.02136 D40 -0.01270 -0.00001 -0.00135 0.00059 -0.00076 -0.01346 D41 3.12803 0.00001 -0.00077 0.00044 -0.00034 3.12769 D42 -3.12027 -0.00001 -0.00237 -0.00061 -0.00298 -3.12325 D43 -1.00038 -0.00000 -0.00196 -0.00084 -0.00280 -1.00318 D44 1.04762 0.00001 -0.00167 -0.00085 -0.00252 1.04510 D45 0.01342 -0.00001 -0.00135 -0.00091 -0.00226 0.01115 D46 2.13331 -0.00001 -0.00094 -0.00115 -0.00209 2.13122 D47 -2.10188 0.00000 -0.00065 -0.00116 -0.00180 -2.10368 D48 -3.13785 -0.00000 -0.00037 -0.00000 -0.00037 -3.13822 D49 0.00413 0.00000 -0.00053 0.00000 -0.00053 0.00360 D50 0.00458 -0.00002 -0.00093 0.00015 -0.00078 0.00380 D51 -3.13663 -0.00001 -0.00108 0.00015 -0.00093 -3.13756 D52 0.00106 -0.00000 -0.00091 0.00042 -0.00049 0.00057 D53 -3.14072 0.00000 -0.00105 0.00069 -0.00036 -3.14108 D54 -3.14091 -0.00001 -0.00075 0.00042 -0.00033 -3.14124 D55 0.00049 -0.00000 -0.00090 0.00069 -0.00021 0.00028 D56 -3.13968 0.00000 -0.00031 0.00032 0.00001 -3.13967 D57 0.00183 0.00000 0.00014 0.00012 0.00025 0.00208 D58 0.00210 -0.00000 -0.00017 0.00005 -0.00011 0.00198 D59 -3.13958 -0.00000 0.00028 -0.00015 0.00013 -3.13945 D60 3.14002 0.00000 0.00112 -0.00001 0.00110 3.14113 D61 -1.03416 0.00000 0.00169 -0.00031 0.00138 -1.03277 D62 1.03063 0.00000 0.00090 0.00027 0.00118 1.03180 D63 -0.00149 -0.00000 0.00069 0.00018 0.00087 -0.00062 D64 2.10752 0.00000 0.00126 -0.00011 0.00115 2.10866 D65 -2.11089 0.00000 0.00048 0.00047 0.00094 -2.10994 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.025594 0.001800 NO RMS Displacement 0.006050 0.001200 NO Predicted change in Energy=-1.214213D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138595 -0.019744 -0.021083 2 6 0 -0.096113 0.021203 1.488630 3 6 0 1.066761 -0.116874 2.144596 4 6 0 1.317601 -0.112985 3.628496 5 6 0 1.858942 -1.481752 4.128271 6 6 0 2.203554 -1.494076 5.601099 7 6 0 3.505735 -1.452389 5.980352 8 6 0 3.992462 -1.433055 7.341424 9 6 0 5.287192 -1.387857 7.751839 10 6 0 6.492736 -1.347497 6.896247 11 6 0 7.821397 -1.303307 7.640869 12 1 0 8.643240 -1.276246 6.922984 13 1 0 7.872080 -0.419140 8.289240 14 1 0 7.930456 -2.181848 8.289674 15 8 0 6.467199 -1.347973 5.669609 16 1 0 5.475972 -1.379795 8.823635 17 1 0 3.245747 -1.457347 8.133648 18 1 0 4.270505 -1.431378 5.211211 19 6 0 1.025655 -1.544420 6.540361 20 1 0 1.302958 -1.534005 7.596176 21 1 0 0.349617 -0.697059 6.366701 22 1 0 0.435255 -2.452641 6.356661 23 1 0 1.100182 -2.248155 3.915498 24 1 0 2.747578 -1.741317 3.541335 25 1 0 2.067674 0.653845 3.869089 26 1 0 0.412742 0.153043 4.184021 27 1 0 1.964284 -0.266920 1.541181 28 6 0 -1.440676 0.229838 2.142482 29 1 0 -1.395782 0.248141 3.233862 30 1 0 -1.890982 1.175516 1.809770 31 1 0 -2.140402 -0.565046 1.848736 32 1 0 0.854861 -0.172398 -0.454213 33 1 0 -0.793200 -0.827924 -0.377152 34 1 0 -0.548622 0.914079 -0.431283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510866 0.000000 3 C 2.480420 1.342249 0.000000 4 C 3.930474 2.568193 1.504957 0.000000 5 C 4.831641 3.612314 2.534838 1.554460 0.000000 6 C 6.266438 4.949437 3.890552 2.565830 1.512657 7 C 7.165950 5.943092 4.737638 3.480396 2.478507 8 C 8.559766 7.286048 6.107297 4.762699 3.857283 9 C 9.577537 8.378138 7.132223 5.863864 4.989184 10 C 9.674034 8.632994 7.316681 6.243736 5.399237 11 C 11.122703 10.113918 8.788728 7.734040 6.922504 12 H 11.265856 10.372650 9.032175 8.116146 7.340257 13 H 11.549542 10.484956 9.173897 8.048446 7.389226 14 H 11.783589 10.748648 9.441208 8.350846 7.393964 15 O 8.819563 7.901411 6.565520 5.675360 4.861035 16 H 10.564192 9.317361 8.102202 6.773945 5.927879 17 H 8.945396 7.583561 6.512572 5.081481 4.238735 18 H 6.986400 5.919033 4.625584 3.600388 2.644038 19 C 6.836130 5.406433 4.621940 3.257790 2.552739 20 H 7.898969 6.455864 5.637710 4.214499 3.512580 21 H 6.442119 4.950773 4.321699 2.962415 2.811472 22 H 6.850103 5.486344 4.857582 3.700731 2.816955 23 H 4.690102 3.531401 2.771204 2.165316 1.099256 24 H 4.897411 3.925131 2.723021 2.168847 1.096149 25 H 4.522697 3.278535 2.137688 1.099329 2.161370 26 H 4.244612 2.746169 2.158668 1.094600 2.183381 27 H 2.631324 2.081109 1.091866 2.190611 2.860060 28 C 2.537463 1.509603 2.531295 3.151802 4.214306 29 H 3.499564 2.187801 2.717325 2.765609 3.792851 30 H 2.802058 2.158038 3.245093 3.906789 5.147664 31 H 2.792994 2.156962 3.251813 3.915315 4.693759 32 H 1.094468 2.171744 2.608024 4.109278 4.870496 33 H 1.099294 2.165199 3.213138 4.583866 5.268792 34 H 1.099277 2.165193 3.210526 4.584697 5.685586 6 7 8 9 10 6 C 0.000000 7 C 1.356925 0.000000 8 C 2.496528 1.445612 0.000000 9 C 3.761089 2.513149 1.358973 0.000000 10 C 4.482854 3.126026 2.541037 1.478852 0.000000 11 C 5.979734 4.626498 3.842817 2.538043 1.523731 12 H 6.577568 5.226236 4.672196 3.458688 2.151851 13 H 6.365045 5.046142 4.120415 2.812270 2.169071 14 H 6.363873 5.044129 4.119182 2.811856 2.169060 15 O 4.266699 2.979553 2.987730 2.393677 1.226904 16 H 4.594184 3.459966 2.097758 1.088325 2.179376 17 H 2.738854 2.168940 1.088941 2.078005 3.476516 18 H 2.104336 1.084847 2.148282 2.736848 2.790106 19 C 1.507380 2.544184 3.075069 4.433157 5.482190 20 H 2.189292 2.733089 2.703428 3.989951 5.240084 21 H 2.158348 3.268160 3.842147 5.174500 6.200113 22 H 2.148627 3.251147 3.829234 5.159610 6.181065 23 H 2.151119 3.268570 4.557043 5.743577 6.227013 24 H 2.144695 2.570425 4.010666 4.929799 5.043484 25 H 2.762587 3.310842 4.485206 5.441469 5.722781 26 H 2.815691 3.920564 5.029841 6.234096 6.824523 27 H 4.248069 4.846405 6.254294 7.132355 7.095861 28 C 5.311715 6.482755 7.701507 8.907639 9.382179 29 H 4.646972 5.870253 6.980807 8.231084 8.842388 30 H 6.185961 7.309185 8.486387 9.664639 10.125442 31 H 5.814918 7.052410 8.278592 9.523276 10.030985 32 H 6.342917 7.075954 8.497396 9.405433 9.337866 33 H 6.720399 7.699912 9.101931 10.166866 10.308110 34 H 7.054311 7.946511 9.302981 10.311116 10.410962 11 12 13 14 15 11 C 0.000000 12 H 1.091567 0.000000 13 H 1.097591 1.787729 0.000000 14 H 1.097577 1.787740 1.763675 0.000000 15 O 2.392010 2.512220 3.114304 3.114676 0.000000 16 H 2.627890 3.695238 2.636242 2.636834 3.306271 17 H 4.604686 5.534568 4.743948 4.742968 4.057241 18 H 4.304471 4.698409 4.844609 4.841010 2.245563 19 C 6.888495 7.631902 7.155304 7.151411 5.514273 20 H 6.522673 7.375593 6.699002 6.695100 5.515039 21 H 7.603850 8.332413 7.769225 7.960625 6.191482 22 H 7.584540 8.311176 7.948356 7.745185 6.170631 23 H 7.742471 8.178467 8.266410 8.111131 5.717702 24 H 6.537712 6.812538 7.109943 7.042941 4.303470 25 H 7.152769 7.502640 7.374291 7.871146 5.158001 26 H 8.304151 8.791240 8.533578 8.878295 6.412213 27 H 8.519746 8.636608 8.970035 9.208925 6.203937 28 C 10.879743 11.260856 11.177265 11.463957 8.801398 29 H 10.333687 10.803488 10.578062 10.883234 8.384922 30 H 11.596404 11.963526 11.825560 12.236082 9.545971 31 H 11.546916 11.939043 11.905931 12.063246 9.450019 32 H 10.739736 10.784265 11.213840 11.426175 8.389369 33 H 11.778197 11.938986 12.262159 12.371303 9.462936 34 H 11.837806 11.973851 12.195624 12.551279 9.568674 16 17 18 19 20 16 H 0.000000 17 H 2.335808 0.000000 18 H 3.808598 3.097005 0.000000 19 C 5.004574 2.734036 3.508343 0.000000 20 H 4.352526 2.017221 3.808533 1.091673 0.000000 21 H 5.725572 3.476738 4.153041 1.097819 1.766620 22 H 5.713649 3.470901 4.130880 1.098719 1.770084 23 H 6.632601 4.798084 3.520930 2.718585 3.754800 24 H 5.956302 4.627975 2.281196 3.463805 4.309483 25 H 6.348206 4.902188 3.316913 3.613014 4.388925 26 H 7.036470 5.120432 4.295096 2.968061 3.909146 27 H 8.161163 6.820549 4.488178 5.244505 6.221401 28 C 9.750321 7.791227 6.692857 5.345290 6.354640 29 H 9.006484 6.961349 6.231974 4.473206 5.430380 30 H 10.487895 8.562090 7.505306 6.187352 7.143197 31 H 10.359642 8.325078 7.290850 5.744078 6.769688 32 H 10.435082 9.006596 6.734143 7.129914 8.177012 33 H 11.147267 9.441555 7.565386 7.188434 8.274442 34 H 11.278790 9.663277 7.782217 7.558200 8.594275 21 22 23 24 25 21 H 0.000000 22 H 1.757698 0.000000 23 H 2.996272 2.538350 0.000000 24 H 3.850116 3.711992 1.763746 0.000000 25 H 3.318845 4.301518 3.059379 2.511274 0.000000 26 H 2.343236 3.392707 2.512057 3.074590 1.757494 27 H 5.106645 5.504921 3.210818 2.605381 2.505525 28 C 4.680632 5.336115 3.967366 4.835671 3.933125 29 H 3.708707 4.516502 3.595268 4.606508 3.544522 30 H 5.412250 6.264912 5.010257 5.746519 4.492649 31 H 5.160391 5.524347 4.195920 5.304796 4.824461 32 H 6.859694 7.194691 4.843895 4.691299 4.565581 33 H 6.841250 7.035129 4.901917 5.359658 5.330178 34 H 7.043805 7.640615 5.622524 5.804977 5.040429 26 27 28 29 30 26 H 0.000000 27 H 3.093259 0.000000 28 C 2.758430 3.493149 0.000000 29 H 2.045142 3.797433 1.092456 0.000000 30 H 3.462609 4.125026 1.098991 1.770109 0.000000 31 H 3.533801 4.126975 1.098974 1.770397 1.758774 32 H 4.670609 2.285027 3.489141 4.340984 3.805542 33 H 4.818805 3.405649 2.808316 3.815814 3.162519 34 H 4.775398 3.405888 2.808596 3.820266 2.625376 31 32 33 34 31 H 0.000000 32 H 3.798598 0.000000 33 H 2.615079 1.775319 0.000000 34 H 3.149613 1.775028 1.759921 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 -5.363392 -1.687161 0.257176 2 6 0 -4.361865 -0.626033 -0.134829 3 6 0 -3.047755 -0.898788 -0.153651 4 6 0 -1.901547 0.011502 -0.503610 5 6 0 -0.961701 0.252973 0.710774 6 6 0 0.249903 1.095693 0.379158 7 6 0 1.461253 0.498017 0.250076 8 6 0 2.701832 1.159556 -0.086263 9 6 0 3.927220 0.588856 -0.226028 10 6 0 4.268171 -0.841202 -0.065750 11 6 0 5.735150 -1.191553 -0.282500 12 1 0 5.880617 -2.264142 -0.141392 13 1 0 6.055045 -0.908364 -1.293527 14 1 0 6.372422 -0.639800 0.420443 15 8 0 3.456052 -1.715049 0.220865 16 1 0 4.759971 1.240373 -0.483906 17 1 0 2.660115 2.235699 -0.247409 18 1 0 1.531889 -0.572794 0.409027 19 6 0 -0.014750 2.569878 0.209068 20 1 0 0.873420 3.150516 -0.047375 21 1 0 -0.763442 2.745660 -0.574365 22 1 0 -0.433580 2.987247 1.135117 23 1 0 -1.547081 0.736470 1.505710 24 1 0 -0.637205 -0.718990 1.100049 25 1 0 -1.304733 -0.446087 -1.305451 26 1 0 -2.259471 0.970312 -0.891840 27 1 0 -2.744270 -1.907706 0.132969 28 6 0 -4.975724 0.706564 -0.490163 29 1 0 -4.239368 1.466195 -0.762560 30 1 0 -5.673911 0.599601 -1.332109 31 1 0 -5.564948 1.096958 0.351354 32 1 0 -4.877746 -2.635736 0.506603 33 1 0 -5.957149 -1.369719 1.126158 34 1 0 -6.079758 -1.875120 -0.555168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4870931 0.2009653 0.1812456 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 809.5440927490 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= 1.51D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513764/Gau-14317.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000681 -0.000053 -0.000053 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) = -582.617216732 A.U. after 9 cycles NFock= 9 Conv=0.60D-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 -0.000002275 -0.000001272 2 6 -0.000008622 -0.000024988 0.000026099 3 6 -0.000000538 0.000021503 -0.000003667 4 6 -0.000021526 -0.000058745 0.000031119 5 6 -0.000032701 0.000065940 -0.000038829 6 6 0.000082725 -0.000026776 0.000035515 7 6 -0.000072676 -0.000030479 -0.000075091 8 6 -0.000036116 0.000000974 0.000134202 9 6 0.000056082 -0.000007339 -0.000081527 10 6 -0.000072758 0.000040858 0.000184060 11 6 0.000016147 -0.000008933 -0.000001757 12 1 -0.000012270 -0.000000510 -0.000012438 13 1 -0.000004094 0.000000719 -0.000004137 14 1 0.000001379 -0.000003406 -0.000001225 15 8 0.000003631 -0.000015334 -0.000131123 16 1 0.000002615 -0.000009365 0.000048260 17 1 0.000038365 0.000007223 -0.000017207 18 1 0.000002121 0.000015706 -0.000027768 19 6 0.000031776 0.000016000 -0.000027939 20 1 -0.000006451 -0.000007464 0.000002553 21 1 -0.000001072 0.000014642 0.000005596 22 1 -0.000007372 0.000000821 -0.000001306 23 1 0.000005283 -0.000026084 0.000004273 24 1 0.000007289 -0.000000004 0.000002274 25 1 0.000006097 0.000015904 -0.000017168 26 1 0.000005251 0.000007740 -0.000016627 27 1 0.000005555 0.000001885 0.000003450 28 6 0.000008118 0.000010629 -0.000008789 29 1 -0.000002888 -0.000007194 0.000004105 30 1 -0.000000351 0.000008432 -0.000001200 31 1 0.000006346 -0.000000355 -0.000006596 32 1 0.000003317 0.000002682 -0.000003292 33 1 0.000000068 -0.000003595 0.000000142 34 1 -0.000000707 0.000001188 -0.000002686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184060 RMS 0.000036046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131406 RMS 0.000023112 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 1 2 3 4 5 6 7 8 9 10 DE= -1.43D-06 DEPred=-1.21D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-02 DXNew= 7.1929D-01 8.3820D-02 Trust test= 1.18D+00 RLast= 2.79D-02 DXMaxT set to 4.28D-01 ITU= 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00102 0.00205 0.00295 0.00526 0.00628 Eigenvalues --- 0.00641 0.00696 0.00914 0.01266 0.01396 Eigenvalues --- 0.01454 0.01592 0.01860 0.02084 0.02188 Eigenvalues --- 0.02705 0.02722 0.02850 0.03763 0.04012 Eigenvalues --- 0.04120 0.05386 0.05455 0.06796 0.06827 Eigenvalues --- 0.06981 0.07174 0.07244 0.07272 0.07289 Eigenvalues --- 0.07329 0.09271 0.09458 0.12792 0.12918 Eigenvalues --- 0.14807 0.15878 0.15988 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16048 0.16062 0.16086 0.16173 0.16445 Eigenvalues --- 0.16955 0.20527 0.21096 0.21898 0.22173 Eigenvalues --- 0.22940 0.23368 0.24973 0.25000 0.25488 Eigenvalues --- 0.26559 0.27014 0.27154 0.29838 0.31254 Eigenvalues --- 0.31317 0.31378 0.31481 0.31862 0.32633 Eigenvalues --- 0.33290 0.33702 0.33721 0.33733 0.33742 Eigenvalues --- 0.33758 0.33780 0.33848 0.33897 0.33937 Eigenvalues --- 0.33960 0.34044 0.34269 0.34292 0.34523 Eigenvalues --- 0.34577 0.34600 0.34885 0.35273 0.35890 Eigenvalues --- 0.37711 0.43292 0.53528 0.56721 0.60196 Eigenvalues --- 0.97770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-7.78817076D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05948 0.47309 -0.41820 -0.27918 0.10795 RFO-DIIS coefs: 0.00897 0.04167 0.00621 Iteration 1 RMS(Cart)= 0.00307941 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000504 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85512 0.00001 -0.00002 0.00001 -0.00000 2.85512 R2 2.06824 0.00000 -0.00003 0.00003 -0.00000 2.06824 R3 2.07736 0.00000 -0.00002 0.00002 -0.00000 2.07736 R4 2.07733 0.00000 0.00000 -0.00000 0.00000 2.07733 R5 2.53648 -0.00001 0.00000 -0.00000 -0.00000 2.53648 R6 2.85274 -0.00001 0.00002 -0.00003 -0.00000 2.85273 R7 2.84396 -0.00001 -0.00003 -0.00000 -0.00003 2.84392 R8 2.06333 0.00000 -0.00000 0.00001 0.00000 2.06333 R9 2.93750 -0.00002 0.00008 -0.00011 -0.00003 2.93747 R10 2.07743 0.00001 0.00001 0.00004 0.00004 2.07747 R11 2.06849 -0.00001 0.00003 -0.00005 -0.00002 2.06847 R12 2.85851 0.00003 -0.00048 0.00035 -0.00013 2.85838 R13 2.07729 0.00001 0.00006 0.00001 0.00007 2.07737 R14 2.07142 0.00000 -0.00003 0.00002 -0.00001 2.07141 R15 2.56422 -0.00007 0.00038 -0.00031 0.00006 2.56428 R16 2.84853 -0.00003 0.00033 -0.00028 0.00006 2.84859 R17 2.73181 0.00011 -0.00063 0.00056 -0.00007 2.73175 R18 2.05006 0.00002 -0.00011 0.00011 -0.00000 2.05006 R19 2.56809 -0.00001 -0.00024 0.00016 -0.00008 2.56801 R20 2.05780 -0.00004 0.00016 -0.00015 0.00001 2.05781 R21 2.79463 -0.00007 0.00053 -0.00045 0.00008 2.79470 R22 2.05664 0.00005 -0.00030 0.00028 -0.00002 2.05661 R23 2.87943 -0.00001 0.00008 -0.00004 0.00004 2.87948 R24 2.31851 0.00013 -0.00046 0.00034 -0.00012 2.31839 R25 2.06276 -0.00000 0.00005 -0.00004 0.00002 2.06278 R26 2.07415 -0.00000 -0.00003 0.00001 -0.00002 2.07413 R27 2.07412 0.00000 -0.00003 0.00002 -0.00000 2.07412 R28 2.06296 0.00000 -0.00011 0.00008 -0.00003 2.06294 R29 2.07458 0.00001 -0.00009 0.00006 -0.00003 2.07454 R30 2.07628 0.00000 0.00001 -0.00000 0.00001 2.07629 R31 2.06444 0.00000 -0.00002 0.00001 -0.00000 2.06444 R32 2.07679 0.00001 -0.00001 0.00002 0.00001 2.07681 R33 2.07676 -0.00000 -0.00002 -0.00000 -0.00002 2.07674 A1 1.95379 0.00000 -0.00003 0.00003 0.00000 1.95379 A2 1.93941 -0.00000 -0.00001 -0.00000 -0.00001 1.93940 A3 1.93942 0.00000 0.00005 -0.00003 0.00002 1.93944 A4 1.88577 0.00000 -0.00000 0.00001 0.00000 1.88577 A5 1.88534 -0.00000 0.00001 -0.00002 -0.00001 1.88533 A6 1.85620 0.00000 -0.00002 0.00002 -0.00000 1.85620 A7 2.10587 -0.00001 0.00007 -0.00008 -0.00001 2.10586 A8 1.99490 -0.00001 0.00008 -0.00009 -0.00001 1.99489 A9 2.18241 0.00002 -0.00016 0.00017 0.00001 2.18243 A10 2.24721 0.00001 -0.00010 0.00013 0.00003 2.24725 A11 2.04453 0.00000 -0.00003 0.00000 -0.00002 2.04451 A12 1.99134 -0.00001 0.00013 -0.00014 -0.00001 1.99133 A13 1.95280 -0.00002 -0.00005 -0.00004 -0.00010 1.95271 A14 1.90850 -0.00001 0.00026 -0.00026 -0.00001 1.90849 A15 1.94256 -0.00000 -0.00002 -0.00002 -0.00004 1.94251 A16 1.88204 0.00002 -0.00014 0.00018 0.00004 1.88207 A17 1.91635 0.00001 -0.00002 0.00012 0.00010 1.91645 A18 1.85816 -0.00000 -0.00002 0.00003 0.00002 1.85818 A19 1.98183 0.00005 0.00026 0.00011 0.00037 1.98220 A20 1.88736 -0.00001 -0.00014 0.00005 -0.00008 1.88728 A21 1.89513 -0.00000 -0.00003 0.00003 0.00000 1.89514 A22 1.91775 -0.00002 0.00002 -0.00013 -0.00011 1.91764 A23 1.91212 -0.00002 -0.00018 0.00003 -0.00014 1.91198 A24 1.86590 0.00000 0.00005 -0.00011 -0.00006 1.86584 A25 2.08347 0.00002 -0.00024 0.00020 -0.00004 2.08344 A26 2.01413 -0.00002 0.00024 -0.00011 0.00014 2.01427 A27 2.18556 0.00000 -0.00000 -0.00010 -0.00010 2.18546 A28 2.19774 0.00003 0.00017 -0.00006 0.00011 2.19785 A29 2.07026 -0.00003 0.00025 -0.00028 -0.00003 2.07023 A30 2.01519 0.00000 -0.00042 0.00034 -0.00008 2.01511 A31 2.22127 -0.00008 0.00001 -0.00018 -0.00017 2.22110 A32 2.04182 0.00006 -0.00010 0.00020 0.00009 2.04191 A33 2.02010 0.00002 0.00009 -0.00001 0.00008 2.02018 A34 2.21785 -0.00007 -0.00013 -0.00000 -0.00014 2.21771 A35 2.05209 0.00003 0.00014 -0.00006 0.00008 2.05216 A36 2.01325 0.00004 -0.00001 0.00007 0.00006 2.01331 A37 2.01406 0.00006 -0.00044 0.00029 -0.00014 2.01392 A38 2.16693 -0.00002 -0.00012 0.00006 -0.00005 2.16688 A39 2.10219 -0.00004 0.00054 -0.00035 0.00020 2.10239 A40 1.91330 -0.00003 0.00062 -0.00046 0.00016 1.91346 A41 1.93083 -0.00000 -0.00012 0.00010 -0.00003 1.93080 A42 1.93083 0.00001 -0.00027 0.00014 -0.00012 1.93070 A43 1.91109 0.00001 -0.00006 0.00006 0.00001 1.91109 A44 1.91112 0.00001 -0.00011 0.00006 -0.00005 1.91107 A45 1.86608 0.00001 -0.00008 0.00012 0.00003 1.86612 A46 1.98650 0.00001 -0.00030 0.00019 -0.00011 1.98639 A47 1.93569 -0.00000 0.00047 -0.00030 0.00017 1.93587 A48 1.92125 0.00000 -0.00011 0.00007 -0.00004 1.92121 A49 1.87764 -0.00000 0.00003 -0.00004 -0.00000 1.87763 A50 1.88187 -0.00001 -0.00005 0.00001 -0.00004 1.88184 A51 1.85530 0.00000 -0.00004 0.00007 0.00003 1.85533 A52 1.98058 0.00001 -0.00011 0.00011 -0.00000 1.98058 A53 1.93130 -0.00000 0.00001 -0.00001 -0.00000 1.93130 A54 1.92982 -0.00001 0.00013 -0.00013 0.00000 1.92983 A55 1.88059 0.00000 -0.00007 0.00004 -0.00003 1.88056 A56 1.88106 0.00000 0.00006 -0.00003 0.00003 1.88109 A57 1.85520 0.00000 -0.00001 0.00002 0.00001 1.85521 D1 0.00384 -0.00000 -0.00017 -0.00012 -0.00029 0.00356 D2 -3.14154 -0.00000 -0.00037 -0.00008 -0.00045 3.14120 D3 2.11410 -0.00000 -0.00020 -0.00009 -0.00029 2.11381 D4 -1.03129 -0.00000 -0.00040 -0.00005 -0.00045 -1.03174 D5 -2.10586 -0.00000 -0.00020 -0.00009 -0.00029 -2.10615 D6 1.03194 -0.00000 -0.00040 -0.00005 -0.00045 1.03149 D7 -3.13494 0.00000 -0.00042 0.00023 -0.00020 -3.13514 D8 -0.00930 -0.00000 0.00015 -0.00010 0.00005 -0.00926 D9 0.01087 0.00000 -0.00021 0.00019 -0.00002 0.01085 D10 3.13651 0.00000 0.00037 -0.00014 0.00023 3.13674 D11 3.13239 -0.00001 -0.00144 -0.00011 -0.00155 3.13084 D12 -1.03435 -0.00000 -0.00161 0.00001 -0.00159 -1.03594 D13 1.01643 -0.00000 -0.00153 -0.00006 -0.00159 1.01484 D14 -0.01318 -0.00001 -0.00165 -0.00007 -0.00172 -0.01490 D15 2.10326 -0.00000 -0.00181 0.00005 -0.00176 2.10150 D16 -2.12915 -0.00001 -0.00174 -0.00002 -0.00176 -2.13090 D17 2.02280 -0.00000 0.00293 -0.00052 0.00241 2.02521 D18 -2.17651 0.00000 0.00289 -0.00050 0.00239 -2.17412 D19 -0.12847 -0.00001 0.00302 -0.00064 0.00238 -0.12609 D20 -1.10324 -0.00000 0.00238 -0.00021 0.00217 -1.10106 D21 0.98063 0.00000 0.00234 -0.00018 0.00215 0.98279 D22 3.02867 -0.00001 0.00246 -0.00032 0.00214 3.03081 D23 3.08060 -0.00000 -0.00108 0.00007 -0.00101 3.07960 D24 -1.06952 -0.00001 -0.00098 0.00002 -0.00096 -1.07048 D25 0.94911 -0.00001 -0.00101 -0.00007 -0.00107 0.94804 D26 0.98122 0.00001 -0.00127 0.00031 -0.00096 0.98026 D27 3.11428 0.00001 -0.00117 0.00026 -0.00092 3.11337 D28 -1.15027 0.00001 -0.00120 0.00017 -0.00103 -1.15130 D29 -1.03656 -0.00001 -0.00116 0.00011 -0.00106 -1.03762 D30 1.09650 -0.00001 -0.00107 0.00006 -0.00101 1.09549 D31 3.11513 -0.00001 -0.00109 -0.00003 -0.00112 3.11401 D32 -1.82517 -0.00002 -0.00418 -0.00005 -0.00423 -1.82939 D33 1.30968 -0.00002 -0.00356 -0.00023 -0.00379 1.30589 D34 2.34188 -0.00002 -0.00420 -0.00010 -0.00429 2.33759 D35 -0.80645 -0.00002 -0.00358 -0.00028 -0.00386 -0.81031 D36 0.29687 -0.00000 -0.00417 0.00010 -0.00407 0.29280 D37 -2.85146 -0.00000 -0.00355 -0.00009 -0.00364 -2.85510 D38 3.12068 0.00001 0.00001 0.00024 0.00026 3.12093 D39 -0.02136 0.00001 0.00025 0.00018 0.00043 -0.02093 D40 -0.01346 0.00001 -0.00067 0.00045 -0.00022 -0.01368 D41 3.12769 0.00001 -0.00044 0.00039 -0.00005 3.12764 D42 -3.12325 -0.00001 -0.00118 -0.00071 -0.00190 -3.12515 D43 -1.00318 -0.00001 -0.00100 -0.00085 -0.00185 -1.00503 D44 1.04510 -0.00001 -0.00083 -0.00091 -0.00174 1.04336 D45 0.01115 -0.00001 -0.00052 -0.00091 -0.00143 0.00972 D46 2.13122 -0.00001 -0.00034 -0.00105 -0.00139 2.12983 D47 -2.10368 -0.00001 -0.00017 -0.00111 -0.00128 -2.10496 D48 -3.13822 0.00000 -0.00022 0.00012 -0.00010 -3.13832 D49 0.00360 0.00000 -0.00029 0.00013 -0.00017 0.00343 D50 0.00380 -0.00000 -0.00045 0.00019 -0.00027 0.00353 D51 -3.13756 -0.00000 -0.00053 0.00019 -0.00034 -3.13790 D52 0.00057 0.00001 -0.00043 0.00033 -0.00011 0.00047 D53 -3.14108 0.00001 -0.00050 0.00042 -0.00008 -3.14116 D54 -3.14124 0.00000 -0.00036 0.00032 -0.00004 -3.14128 D55 0.00028 0.00001 -0.00043 0.00042 -0.00001 0.00028 D56 -3.13967 0.00001 -0.00001 0.00013 0.00012 -3.13955 D57 0.00208 -0.00001 -0.00008 0.00003 -0.00005 0.00203 D58 0.00198 0.00000 0.00006 0.00003 0.00009 0.00208 D59 -3.13945 -0.00001 -0.00001 -0.00007 -0.00008 -3.13953 D60 3.14113 -0.00000 0.00037 -0.00001 0.00036 3.14149 D61 -1.03277 -0.00001 0.00062 -0.00017 0.00045 -1.03233 D62 1.03180 -0.00000 0.00027 0.00012 0.00040 1.03220 D63 -0.00062 0.00001 0.00044 0.00008 0.00052 -0.00009 D64 2.10866 0.00000 0.00069 -0.00008 0.00062 2.10928 D65 -2.10994 0.00001 0.00035 0.00022 0.00057 -2.10938 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.012340 0.001800 NO RMS Displacement 0.003079 0.001200 NO Predicted change in Energy=-3.025486D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.137621 -0.019731 -0.021749 2 6 0 -0.097107 0.020548 1.488035 3 6 0 1.065141 -0.116165 2.145394 4 6 0 1.314190 -0.112410 3.629577 5 6 0 1.860019 -1.479549 4.128875 6 6 0 2.204403 -1.491914 5.601686 7 6 0 3.506613 -1.451213 5.981071 8 6 0 3.993370 -1.432347 7.342102 9 6 0 5.288175 -1.388238 7.752260 10 6 0 6.493510 -1.348968 6.896250 11 6 0 7.822370 -1.306046 7.640638 12 1 0 8.644213 -1.279351 6.922725 13 1 0 7.873785 -0.422196 8.289368 14 1 0 7.930790 -2.184963 8.289037 15 8 0 6.467512 -1.349554 5.669685 16 1 0 5.477245 -1.380301 8.823995 17 1 0 3.246715 -1.455988 8.134411 18 1 0 4.271439 -1.430537 5.211977 19 6 0 1.026460 -1.541746 6.540967 20 1 0 1.303951 -1.533255 7.596734 21 1 0 0.351611 -0.693185 6.368657 22 1 0 0.434746 -2.448877 6.356089 23 1 0 1.103859 -2.248392 3.915452 24 1 0 2.749649 -1.735871 3.542028 25 1 0 2.061144 0.657041 3.871612 26 1 0 0.407678 0.149876 4.184160 27 1 0 1.963631 -0.264576 1.543012 28 6 0 -1.442768 0.227142 2.140270 29 1 0 -1.399508 0.243442 3.231746 30 1 0 -1.893143 1.173189 1.808677 31 1 0 -2.141573 -0.567595 1.843980 32 1 0 0.856640 -0.170453 -0.453703 33 1 0 -0.790375 -0.828872 -0.379023 34 1 0 -0.548749 0.913573 -0.432030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510865 0.000000 3 C 2.480412 1.342248 0.000000 4 C 3.930462 2.568198 1.504939 0.000000 5 C 4.832113 3.613125 2.534728 1.554444 0.000000 6 C 6.267011 4.950415 3.890573 2.566071 1.512589 7 C 7.166828 5.944766 4.738730 3.482619 2.478447 8 C 8.560775 7.287867 6.108407 4.764775 3.857232 9 C 9.578481 8.380123 7.133663 5.866584 4.988939 10 C 9.674579 8.634847 7.318308 6.247046 5.398578 11 C 11.123319 10.115952 8.790544 7.737556 6.921864 12 H 11.266453 10.374790 9.034281 8.120087 7.339684 13 H 11.550726 10.487577 9.176040 8.052199 7.388713 14 H 11.783745 10.750118 9.442532 8.353768 7.393160 15 O 8.819786 7.903012 6.567152 5.678846 4.860039 16 H 10.565276 9.319446 8.103605 6.776470 5.927758 17 H 8.946481 7.585224 6.513273 5.082655 4.238844 18 H 6.987280 5.920945 4.627295 3.603717 2.643948 19 C 6.836728 5.406966 4.621130 3.256068 2.552817 20 H 7.900011 6.457048 5.637578 4.213934 3.512569 21 H 6.444391 4.952901 4.321809 2.960813 2.812523 22 H 6.848736 5.484421 4.854781 3.696805 2.816289 23 H 4.691456 3.533095 2.771461 2.165267 1.099294 24 H 4.897140 3.925292 2.722426 2.168832 1.096144 25 H 4.522261 3.277897 2.137685 1.099352 2.161400 26 H 4.244500 2.746019 2.158611 1.094587 2.183432 27 H 2.631290 2.081096 1.091868 2.190590 2.858948 28 C 2.537456 1.509601 2.531303 3.151849 4.216130 29 H 3.499550 2.187797 2.717347 2.765693 3.794478 30 H 2.802745 2.158040 3.244573 3.905820 5.148453 31 H 2.792297 2.156953 3.252330 3.916356 4.697355 32 H 1.094466 2.171742 2.608012 4.109246 4.870372 33 H 1.099292 2.165188 3.213031 4.583818 5.269641 34 H 1.099278 2.165208 3.210625 4.584739 5.686040 6 7 8 9 10 6 C 0.000000 7 C 1.356959 0.000000 8 C 2.496597 1.445577 0.000000 9 C 3.761033 2.512975 1.358932 0.000000 10 C 4.482495 3.125630 2.540951 1.478894 0.000000 11 C 5.979416 4.626121 3.842696 2.537983 1.523753 12 H 6.577345 5.226010 4.672218 3.458753 2.151992 13 H 6.364733 5.045722 4.120114 2.811957 2.169065 14 H 6.363464 5.043653 4.119028 2.811816 2.168990 15 O 4.266027 2.978963 2.987509 2.393627 1.226841 16 H 4.594260 3.459861 2.097761 1.088313 2.179444 17 H 2.739051 2.168973 1.088948 2.078025 3.476517 18 H 2.104348 1.084847 2.148198 2.736527 2.789449 19 C 1.507409 2.544177 3.075117 4.433172 5.481973 20 H 2.189232 2.732914 2.703330 3.989895 5.239862 21 H 2.158484 3.267854 3.841402 5.173696 6.199301 22 H 2.148625 3.251513 3.830060 5.160429 6.181440 23 H 2.151010 3.267339 4.556000 5.741905 6.224344 24 H 2.144528 2.569621 4.009929 4.928592 5.041526 25 H 2.762551 3.314202 4.488133 5.445762 5.728732 26 H 2.816572 3.923745 5.033211 6.238300 6.829299 27 H 4.247018 4.846160 6.254036 7.132319 7.095975 28 C 5.313983 6.485753 7.704840 8.911200 9.385519 29 H 4.649328 5.873727 6.984728 8.235444 8.846699 30 H 6.187049 7.311205 8.488737 9.667390 10.128209 31 H 5.819126 7.056791 8.283397 9.527979 10.034970 32 H 6.342749 7.075946 8.497413 9.405283 9.337291 33 H 6.721399 7.700792 9.102976 10.167567 10.308010 34 H 7.054923 7.947706 9.304370 10.312644 10.412309 11 12 13 14 15 11 C 0.000000 12 H 1.091575 0.000000 13 H 1.097582 1.787732 0.000000 14 H 1.097575 1.787712 1.763689 0.000000 15 O 2.392110 2.512582 3.114537 3.114498 0.000000 16 H 2.627824 3.695227 2.635754 2.636957 3.306244 17 H 4.604662 5.534651 4.743682 4.742981 4.057060 18 H 4.303835 4.697942 4.843964 4.840279 2.244724 19 C 6.888340 7.631825 7.155150 7.151171 5.513721 20 H 6.522525 7.375513 6.699023 6.694699 5.514492 21 H 7.603011 8.331736 7.768248 7.959725 6.190608 22 H 7.585059 8.311691 7.948856 7.745748 6.170407 23 H 7.739730 8.175553 8.264263 8.107975 5.714369 24 H 6.535736 6.810536 7.107724 7.041306 4.301007 25 H 7.158980 7.509707 7.380252 7.876762 5.164840 26 H 8.309309 8.796757 8.539483 8.882494 6.416904 27 H 8.520007 8.637201 8.970400 9.208894 6.204155 28 C 10.883358 11.264483 11.181736 11.466873 8.804275 29 H 10.338388 10.808263 10.583789 10.887047 8.388753 30 H 11.599550 11.966800 11.829518 12.238542 9.548412 31 H 11.551048 11.942923 11.910985 12.066778 9.453243 32 H 10.739149 10.783675 11.213608 11.425294 8.388566 33 H 11.778031 11.938589 12.262710 12.370649 9.462288 34 H 11.839354 11.975470 12.197792 12.552311 9.569774 16 17 18 19 20 16 H 0.000000 17 H 2.335919 0.000000 18 H 3.808302 3.096987 0.000000 19 C 5.004775 2.734219 3.508343 0.000000 20 H 4.352694 2.017275 3.808359 1.091658 0.000000 21 H 5.724765 3.475829 4.152909 1.097802 1.766591 22 H 5.714824 3.472093 4.131129 1.098723 1.770051 23 H 6.631281 4.797849 3.519010 2.720049 3.755436 24 H 5.955282 4.627677 2.279869 3.464202 4.309493 25 H 6.351898 4.903257 3.322645 3.609804 4.387171 26 H 7.040598 5.122833 4.299159 2.966313 3.909207 27 H 8.161068 6.819994 4.488513 5.242996 6.220311 28 C 9.754108 7.794479 6.695928 5.347166 6.357394 29 H 9.011078 6.965026 6.235637 4.474724 5.433090 30 H 10.490835 8.564207 7.507591 6.187853 7.144778 31 H 10.364723 8.330211 7.294848 5.748659 6.774829 32 H 10.435009 9.006707 6.734137 7.129845 8.177215 33 H 11.148214 9.442983 7.565927 7.189946 8.276174 34 H 11.280446 9.664589 7.783565 7.558608 8.595377 21 22 23 24 25 21 H 0.000000 22 H 1.757705 0.000000 23 H 3.000461 2.538625 0.000000 24 H 3.850664 3.712963 1.763732 0.000000 25 H 3.313736 4.297037 3.059388 2.511711 0.000000 26 H 2.342205 3.386964 2.511685 3.074606 1.757513 27 H 5.105797 5.502215 3.209861 2.603574 2.506245 28 C 4.684661 5.334723 3.970497 4.836808 3.931890 29 H 3.712667 4.513822 3.597713 4.607544 3.543530 30 H 5.414397 6.262379 5.012758 5.746535 4.489821 31 H 5.167634 5.525918 4.201059 5.307758 4.824298 32 H 6.860969 7.193225 4.844426 4.690404 4.565515 33 H 6.844978 7.034705 4.903638 5.359950 5.329821 34 H 7.045684 7.638841 5.624032 5.804491 5.039710 26 27 28 29 30 26 H 0.000000 27 H 3.093286 0.000000 28 C 2.758188 3.493145 0.000000 29 H 2.044937 3.797448 1.092454 0.000000 30 H 3.461772 4.124616 1.098998 1.770094 0.000000 31 H 3.534103 4.127360 1.098965 1.770406 1.758777 32 H 4.670540 2.284986 3.489134 4.340973 3.805923 33 H 4.818289 3.405466 2.808491 3.815567 3.163918 34 H 4.775687 3.406006 2.808414 3.820487 2.625941 31 32 33 34 31 H 0.000000 32 H 3.798203 0.000000 33 H 2.614525 1.775317 0.000000 34 H 3.148201 1.775021 1.759917 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 -5.363054 -1.688904 0.256155 2 6 0 -4.362941 -0.625867 -0.134280 3 6 0 -3.048596 -0.897334 -0.155117 4 6 0 -1.903602 0.014778 -0.504232 5 6 0 -0.960882 0.251530 0.708832 6 6 0 0.250471 1.094785 0.377969 7 6 0 1.462105 0.497551 0.249148 8 6 0 2.702687 1.159516 -0.086193 9 6 0 3.928157 0.588975 -0.225482 10 6 0 4.268947 -0.841192 -0.065440 11 6 0 5.736124 -1.191332 -0.281354 12 1 0 5.881703 -2.264002 -0.140921 13 1 0 6.056749 -0.907328 -1.291912 14 1 0 6.372738 -0.640017 0.422525 15 8 0 3.456622 -1.714981 0.220494 16 1 0 4.761045 1.240572 -0.482668 17 1 0 2.660893 2.235720 -0.246960 18 1 0 1.532942 -0.573353 0.407384 19 6 0 -0.014384 2.569070 0.208807 20 1 0 0.874140 3.150179 -0.045270 21 1 0 -0.761574 2.745539 -0.575880 22 1 0 -0.435077 2.985359 1.134503 23 1 0 -1.544328 0.732454 1.506799 24 1 0 -0.636002 -0.721943 1.093975 25 1 0 -1.308629 -0.439343 -1.309439 26 1 0 -2.262877 0.975000 -0.887657 27 1 0 -2.743892 -1.906684 0.128683 28 6 0 -4.978455 0.706942 -0.485930 29 1 0 -4.243013 1.468380 -0.755733 30 1 0 -5.676089 0.601537 -1.328541 31 1 0 -5.568615 1.094009 0.356456 32 1 0 -4.876271 -2.637704 0.502484 33 1 0 -5.956008 -1.374267 1.126702 34 1 0 -6.080267 -1.875367 -0.555787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4879083 0.2008865 0.1811752 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 809.5121789947 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= 1.51D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513764/Gau-14317.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000302 -0.000025 -0.000011 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -582.617217071 A.U. after 8 cycles NFock= 8 Conv=0.54D-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 -0.000002200 -0.000001761 -0.000002904 2 6 -0.000007332 -0.000019973 0.000027622 3 6 -0.000005293 0.000024536 -0.000014263 4 6 -0.000008378 -0.000065864 0.000042432 5 6 -0.000051860 0.000060795 -0.000068591 6 6 0.000105642 -0.000026115 0.000080846 7 6 -0.000117960 -0.000012215 -0.000118245 8 6 -0.000068867 -0.000002789 0.000146289 9 6 0.000091560 -0.000001660 -0.000085980 10 6 -0.000085796 0.000026380 0.000291741 11 6 0.000018337 -0.000006599 -0.000021717 12 1 -0.000021816 -0.000000338 -0.000016589 13 1 -0.000001546 0.000001683 -0.000000150 14 1 0.000002693 -0.000002601 0.000002742 15 8 0.000039910 -0.000007146 -0.000207537 16 1 0.000004949 -0.000009866 0.000054160 17 1 0.000040283 0.000006602 -0.000018997 18 1 -0.000007561 0.000010905 -0.000024893 19 6 0.000043810 -0.000003733 -0.000038626 20 1 -0.000005027 -0.000007011 0.000012246 21 1 0.000000290 0.000022668 0.000002055 22 1 -0.000009743 0.000005018 -0.000001311 23 1 0.000007303 -0.000019670 0.000006396 24 1 0.000005864 -0.000004161 -0.000001321 25 1 0.000006759 0.000014263 -0.000018434 26 1 0.000007019 0.000008930 -0.000014133 27 1 0.000007047 0.000003591 0.000004521 28 6 0.000007811 0.000010326 -0.000008855 29 1 -0.000003764 -0.000006058 0.000004819 30 1 -0.000000191 0.000005947 -0.000003455 31 1 0.000004799 -0.000002964 -0.000004505 32 1 0.000004481 0.000001753 -0.000003732 33 1 -0.000000959 -0.000004309 -0.000000615 34 1 -0.000000266 0.000001438 -0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291741 RMS 0.000050431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207024 RMS 0.000027514 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 1 2 3 4 5 6 7 8 9 10 11 DE= -3.39D-07 DEPred=-3.03D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.31D-02 DXMaxT set to 4.28D-01 ITU= 0 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00093 0.00171 0.00265 0.00526 0.00628 Eigenvalues --- 0.00641 0.00721 0.00914 0.01268 0.01406 Eigenvalues --- 0.01458 0.01594 0.01861 0.02085 0.02196 Eigenvalues --- 0.02704 0.02739 0.02850 0.03732 0.04011 Eigenvalues --- 0.04119 0.05381 0.05452 0.06811 0.06829 Eigenvalues --- 0.06981 0.07173 0.07244 0.07273 0.07284 Eigenvalues --- 0.07333 0.09243 0.09441 0.12795 0.12929 Eigenvalues --- 0.14761 0.15875 0.15991 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16044 0.16086 0.16096 0.16184 0.16444 Eigenvalues --- 0.17171 0.20411 0.21015 0.21902 0.22174 Eigenvalues --- 0.22951 0.24218 0.24973 0.25002 0.25518 Eigenvalues --- 0.26558 0.26961 0.28442 0.29863 0.31312 Eigenvalues --- 0.31339 0.31395 0.31509 0.31855 0.32491 Eigenvalues --- 0.33477 0.33704 0.33721 0.33734 0.33742 Eigenvalues --- 0.33759 0.33782 0.33824 0.33895 0.33940 Eigenvalues --- 0.33972 0.34047 0.34269 0.34292 0.34524 Eigenvalues --- 0.34578 0.34622 0.34877 0.35321 0.35844 Eigenvalues --- 0.38417 0.42484 0.54661 0.56727 0.63012 Eigenvalues --- 1.03573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.89041579D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.71911 -1.91920 0.20009 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00544306 RMS(Int)= 0.00000690 Iteration 2 RMS(Cart)= 0.00001233 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85512 0.00001 0.00001 0.00001 0.00002 2.85514 R2 2.06824 0.00000 -0.00000 0.00001 0.00000 2.06824 R3 2.07736 0.00000 -0.00000 0.00001 0.00000 2.07736 R4 2.07733 0.00000 0.00001 -0.00000 0.00000 2.07734 R5 2.53648 -0.00001 -0.00001 0.00000 -0.00001 2.53647 R6 2.85273 -0.00001 -0.00002 0.00000 -0.00002 2.85271 R7 2.84392 -0.00000 -0.00005 0.00006 0.00001 2.84393 R8 2.06333 0.00000 0.00001 -0.00001 0.00000 2.06333 R9 2.93747 -0.00003 -0.00007 -0.00009 -0.00015 2.93732 R10 2.07747 0.00001 0.00006 -0.00000 0.00006 2.07754 R11 2.06847 -0.00001 -0.00003 -0.00001 -0.00005 2.06842 R12 2.85838 0.00006 -0.00014 0.00015 0.00001 2.85839 R13 2.07737 0.00001 0.00010 0.00000 0.00010 2.07746 R14 2.07141 0.00001 -0.00001 0.00000 -0.00000 2.07141 R15 2.56428 -0.00010 0.00007 -0.00011 -0.00005 2.56424 R16 2.84859 -0.00004 0.00007 -0.00008 -0.00001 2.84858 R17 2.73175 0.00014 -0.00002 0.00016 0.00014 2.73189 R18 2.05006 0.00001 0.00000 -0.00000 0.00000 2.05007 R19 2.56801 0.00005 -0.00009 0.00008 -0.00001 2.56800 R20 2.05781 -0.00004 -0.00002 -0.00004 -0.00006 2.05775 R21 2.79470 -0.00006 0.00007 -0.00018 -0.00011 2.79460 R22 2.05661 0.00005 -0.00001 0.00007 0.00006 2.05668 R23 2.87948 -0.00002 0.00003 -0.00000 0.00003 2.87951 R24 2.31839 0.00021 -0.00011 0.00017 0.00006 2.31845 R25 2.06278 -0.00000 0.00002 -0.00002 0.00000 2.06278 R26 2.07413 0.00000 -0.00002 0.00001 -0.00001 2.07411 R27 2.07412 0.00000 -0.00001 0.00001 0.00000 2.07412 R28 2.06294 0.00001 -0.00004 0.00004 -0.00000 2.06293 R29 2.07454 0.00002 -0.00003 0.00002 -0.00001 2.07454 R30 2.07629 0.00000 0.00001 -0.00000 0.00001 2.07629 R31 2.06444 0.00000 0.00000 0.00001 0.00001 2.06445 R32 2.07681 0.00001 0.00002 -0.00000 0.00002 2.07683 R33 2.07674 0.00000 -0.00002 0.00001 -0.00002 2.07673 A1 1.95379 0.00000 0.00001 0.00000 0.00001 1.95380 A2 1.93940 -0.00000 -0.00002 0.00001 -0.00001 1.93939 A3 1.93944 -0.00000 0.00004 -0.00002 0.00002 1.93946 A4 1.88577 -0.00000 0.00000 -0.00000 -0.00000 1.88577 A5 1.88533 -0.00000 -0.00002 -0.00000 -0.00002 1.88531 A6 1.85620 0.00000 -0.00001 0.00001 0.00000 1.85620 A7 2.10586 -0.00001 -0.00001 -0.00001 -0.00002 2.10584 A8 1.99489 -0.00001 -0.00001 -0.00002 -0.00003 1.99486 A9 2.18243 0.00002 0.00001 0.00003 0.00005 2.18247 A10 2.24725 0.00001 0.00004 -0.00001 0.00003 2.24728 A11 2.04451 0.00000 -0.00001 0.00002 0.00001 2.04452 A12 1.99133 -0.00001 -0.00002 -0.00002 -0.00004 1.99130 A13 1.95271 -0.00001 -0.00014 0.00001 -0.00013 1.95257 A14 1.90849 -0.00001 -0.00004 -0.00011 -0.00015 1.90834 A15 1.94251 -0.00000 -0.00006 -0.00002 -0.00009 1.94243 A16 1.88207 0.00002 0.00007 0.00007 0.00014 1.88222 A17 1.91645 0.00001 0.00016 0.00005 0.00021 1.91666 A18 1.85818 -0.00000 0.00003 0.00001 0.00003 1.85821 A19 1.98220 0.00004 0.00049 0.00012 0.00061 1.98281 A20 1.88728 -0.00000 -0.00009 0.00001 -0.00007 1.88720 A21 1.89514 -0.00000 0.00002 0.00003 0.00005 1.89519 A22 1.91764 -0.00002 -0.00015 -0.00012 -0.00028 1.91737 A23 1.91198 -0.00001 -0.00021 0.00000 -0.00020 1.91177 A24 1.86584 0.00000 -0.00009 -0.00005 -0.00014 1.86570 A25 2.08344 0.00003 -0.00005 0.00008 0.00003 2.08347 A26 2.01427 -0.00002 0.00013 -0.00004 0.00009 2.01435 A27 2.18546 -0.00001 -0.00008 -0.00003 -0.00011 2.18535 A28 2.19785 0.00000 0.00019 -0.00015 0.00004 2.19789 A29 2.07023 -0.00002 -0.00007 0.00003 -0.00004 2.07019 A30 2.01511 0.00002 -0.00012 0.00012 -0.00001 2.01510 A31 2.22110 -0.00002 -0.00031 0.00018 -0.00013 2.22097 A32 2.04191 0.00003 0.00020 -0.00011 0.00009 2.04199 A33 2.02018 -0.00001 0.00012 -0.00007 0.00004 2.02022 A34 2.21771 -0.00001 -0.00029 0.00039 0.00010 2.21780 A35 2.05216 0.00000 0.00015 -0.00023 -0.00008 2.05209 A36 2.01331 0.00001 0.00014 -0.00016 -0.00002 2.01330 A37 2.01392 0.00007 -0.00009 0.00012 0.00003 2.01395 A38 2.16688 0.00002 -0.00009 0.00013 0.00004 2.16692 A39 2.10239 -0.00008 0.00018 -0.00025 -0.00007 2.10232 A40 1.91346 -0.00004 0.00016 -0.00024 -0.00008 1.91338 A41 1.93080 0.00000 -0.00003 0.00007 0.00003 1.93084 A42 1.93070 0.00001 -0.00014 0.00011 -0.00004 1.93067 A43 1.91109 0.00001 0.00002 0.00002 0.00004 1.91113 A44 1.91107 0.00001 -0.00005 0.00003 -0.00002 1.91105 A45 1.86612 0.00000 0.00005 0.00002 0.00007 1.86619 A46 1.98639 0.00001 -0.00012 0.00005 -0.00007 1.98632 A47 1.93587 -0.00001 0.00021 -0.00010 0.00011 1.93597 A48 1.92121 0.00001 -0.00002 0.00008 0.00005 1.92126 A49 1.87763 -0.00000 -0.00002 -0.00005 -0.00007 1.87756 A50 1.88184 -0.00001 -0.00006 0.00000 -0.00005 1.88178 A51 1.85533 0.00000 0.00002 0.00002 0.00003 1.85536 A52 1.98058 0.00001 -0.00000 0.00003 0.00003 1.98061 A53 1.93130 -0.00000 0.00000 -0.00000 -0.00000 1.93130 A54 1.92983 -0.00001 -0.00002 -0.00002 -0.00004 1.92979 A55 1.88056 0.00000 -0.00003 0.00003 -0.00000 1.88056 A56 1.88109 -0.00000 0.00004 -0.00003 0.00000 1.88109 A57 1.85521 0.00000 0.00001 0.00000 0.00001 1.85522 D1 0.00356 -0.00000 -0.00036 -0.00017 -0.00053 0.00303 D2 3.14120 -0.00000 -0.00064 -0.00002 -0.00066 3.14054 D3 2.11381 -0.00000 -0.00037 -0.00017 -0.00053 2.11327 D4 -1.03174 -0.00000 -0.00065 -0.00001 -0.00066 -1.03241 D5 -2.10615 -0.00000 -0.00037 -0.00016 -0.00053 -2.10668 D6 1.03149 -0.00000 -0.00065 -0.00000 -0.00066 1.03083 D7 -3.13514 0.00000 -0.00029 0.00027 -0.00002 -3.13515 D8 -0.00926 -0.00000 0.00001 -0.00001 0.00000 -0.00925 D9 0.01085 0.00000 0.00002 0.00011 0.00013 0.01098 D10 3.13674 -0.00000 0.00033 -0.00018 0.00015 3.13689 D11 3.13084 -0.00001 -0.00196 -0.00003 -0.00199 3.12885 D12 -1.03594 0.00000 -0.00199 0.00002 -0.00198 -1.03792 D13 1.01484 -0.00000 -0.00199 0.00001 -0.00198 1.01286 D14 -0.01490 -0.00001 -0.00226 0.00013 -0.00213 -0.01703 D15 2.10150 0.00000 -0.00229 0.00018 -0.00211 2.09939 D16 -2.13090 -0.00000 -0.00229 0.00017 -0.00212 -2.13302 D17 2.02521 -0.00001 0.00292 -0.00182 0.00110 2.02631 D18 -2.17412 -0.00000 0.00290 -0.00180 0.00109 -2.17303 D19 -0.12609 -0.00001 0.00287 -0.00188 0.00099 -0.12511 D20 -1.10106 -0.00000 0.00263 -0.00155 0.00108 -1.09999 D21 0.98279 0.00000 0.00260 -0.00153 0.00107 0.98386 D22 3.03081 -0.00001 0.00257 -0.00160 0.00097 3.03178 D23 3.07960 -0.00000 -0.00137 -0.00009 -0.00145 3.07815 D24 -1.07048 -0.00001 -0.00130 -0.00016 -0.00146 -1.07193 D25 0.94804 -0.00001 -0.00144 -0.00019 -0.00163 0.94641 D26 0.98026 0.00001 -0.00128 0.00000 -0.00127 0.97898 D27 3.11337 0.00001 -0.00121 -0.00007 -0.00128 3.11209 D28 -1.15130 0.00001 -0.00135 -0.00011 -0.00146 -1.15276 D29 -1.03762 -0.00000 -0.00143 -0.00007 -0.00150 -1.03912 D30 1.09549 -0.00001 -0.00137 -0.00014 -0.00151 1.09398 D31 3.11401 -0.00001 -0.00151 -0.00018 -0.00169 3.11232 D32 -1.82939 -0.00001 -0.00553 -0.00061 -0.00614 -1.83553 D33 1.30589 -0.00001 -0.00492 -0.00083 -0.00575 1.30014 D34 2.33759 -0.00002 -0.00564 -0.00062 -0.00626 2.33133 D35 -0.81031 -0.00002 -0.00503 -0.00084 -0.00587 -0.81618 D36 0.29280 0.00000 -0.00532 -0.00049 -0.00580 0.28699 D37 -2.85510 0.00000 -0.00471 -0.00071 -0.00542 -2.86052 D38 3.12093 0.00001 0.00044 0.00015 0.00059 3.12152 D39 -0.02093 0.00001 0.00066 0.00010 0.00075 -0.02018 D40 -0.01368 0.00001 -0.00023 0.00039 0.00016 -0.01353 D41 3.12764 0.00001 -0.00002 0.00034 0.00032 3.12796 D42 -3.12515 -0.00000 -0.00266 -0.00065 -0.00331 -3.12846 D43 -1.00503 -0.00001 -0.00262 -0.00075 -0.00337 -1.00841 D44 1.04336 -0.00001 -0.00249 -0.00075 -0.00324 1.04013 D45 0.00972 -0.00001 -0.00201 -0.00089 -0.00290 0.00682 D46 2.12983 -0.00001 -0.00197 -0.00099 -0.00296 2.12687 D47 -2.10496 -0.00001 -0.00184 -0.00098 -0.00282 -2.10778 D48 -3.13832 0.00000 -0.00009 0.00008 -0.00002 -3.13834 D49 0.00343 0.00000 -0.00018 0.00016 -0.00003 0.00340 D50 0.00353 -0.00000 -0.00030 0.00012 -0.00018 0.00336 D51 -3.13790 0.00000 -0.00039 0.00020 -0.00019 -3.13809 D52 0.00047 0.00001 -0.00008 0.00021 0.00013 0.00060 D53 -3.14116 0.00001 -0.00006 0.00019 0.00013 -3.14102 D54 -3.14128 0.00001 0.00000 0.00013 0.00014 -3.14114 D55 0.00028 0.00001 0.00003 0.00011 0.00014 0.00042 D56 -3.13955 0.00000 0.00021 -0.00009 0.00012 -3.13943 D57 0.00203 -0.00000 -0.00014 0.00007 -0.00007 0.00196 D58 0.00208 0.00000 0.00019 -0.00007 0.00011 0.00219 D59 -3.13953 -0.00000 -0.00016 0.00009 -0.00008 -3.13961 D60 3.14149 -0.00000 0.00039 -0.00004 0.00035 -3.14135 D61 -1.03233 -0.00001 0.00050 -0.00013 0.00037 -1.03196 D62 1.03220 0.00000 0.00045 0.00000 0.00045 1.03266 D63 -0.00009 0.00000 0.00073 -0.00019 0.00053 0.00044 D64 2.10928 -0.00000 0.00083 -0.00028 0.00055 2.10983 D65 -2.10938 0.00001 0.00079 -0.00015 0.00063 -2.10874 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.018133 0.001800 NO RMS Displacement 0.005441 0.001200 NO Predicted change in Energy=-2.890210D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136606 -0.019747 -0.022693 2 6 0 -0.098712 0.019331 1.487199 3 6 0 1.062987 -0.113491 2.146311 4 6 0 1.309671 -0.110100 3.630893 5 6 0 1.861409 -1.475066 4.129385 6 6 0 2.205720 -1.487775 5.602214 7 6 0 3.507946 -1.449182 5.981673 8 6 0 3.994749 -1.431600 7.342784 9 6 0 5.289667 -1.389618 7.752797 10 6 0 6.494984 -1.351683 6.896800 11 6 0 7.823970 -1.311278 7.641136 12 1 0 8.645739 -1.285050 6.923121 13 1 0 7.876676 -0.428125 8.290699 14 1 0 7.931236 -2.191010 8.288622 15 8 0 6.468998 -1.351658 5.670204 16 1 0 5.478808 -1.382527 8.824560 17 1 0 3.248144 -1.454416 8.135122 18 1 0 4.272809 -1.429182 5.212595 19 6 0 1.027763 -1.536030 6.541549 20 1 0 1.305512 -1.531126 7.597271 21 1 0 0.355695 -0.684791 6.371613 22 1 0 0.432994 -2.440736 6.354575 23 1 0 1.108642 -2.247097 3.915202 24 1 0 2.752220 -1.727173 3.542506 25 1 0 2.052475 0.662824 3.874773 26 1 0 0.401002 0.147231 4.184217 27 1 0 1.963019 -0.257891 1.545256 28 6 0 -1.446210 0.220328 2.137365 29 1 0 -1.405135 0.233847 3.228967 30 1 0 -1.898666 1.165964 1.807399 31 1 0 -2.142117 -0.575632 1.837588 32 1 0 0.859002 -0.165714 -0.453179 33 1 0 -0.785226 -0.831425 -0.381743 34 1 0 -0.551154 0.912114 -0.432814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510873 0.000000 3 C 2.480401 1.342242 0.000000 4 C 3.930467 2.568213 1.504942 0.000000 5 C 4.832160 3.613370 2.534551 1.554362 0.000000 6 C 6.267470 4.951275 3.890728 2.566515 1.512593 7 C 7.167877 5.946832 4.740453 3.485932 2.478452 8 C 8.562224 7.290370 6.110317 4.768034 3.857326 9 C 9.580147 8.383166 7.136246 5.870914 4.988925 10 C 9.676333 8.638303 7.321670 6.252611 5.398502 11 C 11.125335 10.119799 8.794241 7.743446 6.921803 12 H 11.268314 10.378636 9.038174 8.126326 7.339496 13 H 11.553872 10.492599 9.180352 8.058566 7.388915 14 H 11.784838 10.752908 9.445471 8.358813 7.392877 15 O 8.821398 7.906450 6.570832 5.684972 4.859962 16 H 10.567115 9.322596 8.106105 6.780482 5.927799 17 H 8.947890 7.587374 6.514510 5.084578 4.239031 18 H 6.988396 5.923424 4.629913 3.608593 2.643917 19 C 6.836969 5.406898 4.619846 3.253408 2.552884 20 H 7.901127 6.458230 5.637506 4.213251 3.512605 21 H 6.447620 4.955782 4.322016 2.958359 2.814124 22 H 6.845084 5.479598 4.849995 3.690375 2.815024 23 H 4.692413 3.534062 2.771882 2.165178 1.099346 24 H 4.896045 3.924586 2.721551 2.168798 1.096143 25 H 4.521971 3.277529 2.137600 1.099385 2.161460 26 H 4.244407 2.745902 2.158532 1.094562 2.183494 27 H 2.631274 2.081095 1.091869 2.190568 2.858245 28 C 2.537429 1.509591 2.531320 3.151934 4.216971 29 H 3.499539 2.187811 2.717428 2.765866 3.794924 30 H 2.803570 2.158039 3.243957 3.904727 5.148284 31 H 2.791367 2.156909 3.252933 3.917589 4.699951 32 H 1.094468 2.171756 2.608004 4.109239 4.870228 33 H 1.099293 2.165186 3.212845 4.583683 5.269651 34 H 1.099280 2.165229 3.210795 4.584900 5.686190 6 7 8 9 10 6 C 0.000000 7 C 1.356935 0.000000 8 C 2.496671 1.445652 0.000000 9 C 3.761033 2.512958 1.358928 0.000000 10 C 4.482439 3.125597 2.540956 1.478837 0.000000 11 C 5.979388 4.626110 3.842710 2.537971 1.523769 12 H 6.577214 5.225914 4.672183 3.458687 2.151948 13 H 6.364790 5.045786 4.120056 2.811836 2.169098 14 H 6.363400 5.043591 4.119131 2.811979 2.168977 15 O 4.265992 2.978985 2.987611 2.393628 1.226871 16 H 4.594311 3.459876 2.097736 1.088347 2.179409 17 H 2.739230 2.169070 1.088917 2.078025 3.476487 18 H 2.104303 1.084848 2.148262 2.736456 2.789375 19 C 1.507402 2.544074 3.075043 4.433101 5.481851 20 H 2.189179 2.732689 2.703085 3.989700 5.239607 21 H 2.158552 3.266961 3.839741 5.171898 6.197695 22 H 2.148660 3.252317 3.831581 5.162087 6.182860 23 H 2.150851 3.265522 4.554445 5.739632 6.221283 24 H 2.144382 2.568645 4.009159 4.927386 5.039897 25 H 2.762718 3.319336 4.492899 5.452614 5.738185 26 H 2.817973 3.928421 5.038281 6.244655 6.836773 27 H 4.246225 4.846418 6.254347 7.133089 7.097472 28 C 5.315956 6.489193 7.709039 8.916111 9.390740 29 H 4.651296 5.877784 6.989704 8.241423 8.853179 30 H 6.187805 7.314028 8.492360 9.672171 10.133800 31 H 5.823066 7.061143 8.288606 9.533293 10.039790 32 H 6.342656 7.076123 8.497789 9.405678 9.337719 33 H 6.721926 7.701040 9.103663 10.167922 10.307730 34 H 7.055593 7.949696 9.306888 10.315881 10.416145 11 12 13 14 15 11 C 0.000000 12 H 1.091576 0.000000 13 H 1.097574 1.787749 0.000000 14 H 1.097576 1.787700 1.763730 0.000000 15 O 2.392102 2.512457 3.114718 3.114284 0.000000 16 H 2.627804 3.695189 2.635462 2.637286 3.306265 17 H 4.604638 5.534588 4.743499 4.743152 4.057127 18 H 4.303772 4.697786 4.844038 4.840084 2.244697 19 C 6.888253 7.631654 7.155039 7.151168 5.513644 20 H 6.522312 7.375227 6.699079 6.694299 5.514289 21 H 7.601269 8.330024 7.766204 7.958168 6.189439 22 H 7.586661 8.313124 7.950319 7.747679 6.171531 23 H 7.736534 8.171961 8.261956 8.104180 5.710977 24 H 6.534093 6.808641 7.105836 7.040097 4.299133 25 H 7.168872 7.520490 7.389986 7.885827 5.175653 26 H 8.317331 8.805040 8.548681 8.889204 6.424594 27 H 8.521744 8.639169 8.972253 9.210296 6.206075 28 C 10.889147 11.270184 11.189290 11.471225 8.809234 29 H 10.345580 10.815447 10.592986 10.892560 8.394965 30 H 11.605984 11.973411 11.837720 12.243468 9.553925 31 H 11.556177 11.947542 11.918079 12.070531 9.457402 32 H 10.739694 10.784062 11.214812 11.425297 8.388941 33 H 11.777737 11.937751 12.263867 12.369333 9.461525 34 H 11.843768 11.979990 12.203452 12.555627 9.573611 16 17 18 19 20 16 H 0.000000 17 H 2.335884 0.000000 18 H 3.808267 3.097053 0.000000 19 C 5.004748 2.734269 3.508255 0.000000 20 H 4.352553 2.017173 3.808139 1.091658 0.000000 21 H 5.722767 3.473981 4.152255 1.097798 1.766542 22 H 5.716718 3.473937 4.131771 1.098727 1.770019 23 H 6.629300 4.797242 3.516271 2.722105 3.756195 24 H 5.954255 4.627360 2.278198 3.464758 4.309584 25 H 6.357956 4.905395 3.331087 3.605092 4.385015 26 H 7.046776 5.126514 4.305059 2.963649 3.909470 27 H 8.161730 6.819791 4.489591 5.241306 6.219351 28 C 9.759282 7.798385 6.699634 5.348100 6.360042 29 H 9.017316 6.969475 6.240151 4.474892 5.435514 30 H 10.495831 8.567153 7.511141 6.186835 7.145884 31 H 10.370503 8.335832 7.298664 5.753065 6.780343 32 H 10.435500 9.007089 6.734346 7.129689 8.177619 33 H 11.148894 9.444214 7.565556 7.191340 8.278008 34 H 11.283829 9.666678 7.786073 7.558316 8.596447 21 22 23 24 25 21 H 0.000000 22 H 1.757728 0.000000 23 H 3.006940 2.538610 0.000000 24 H 3.851460 3.714259 1.763681 0.000000 25 H 3.305955 4.290014 3.059427 2.512395 0.000000 26 H 2.340730 3.377729 2.511161 3.074640 1.757542 27 H 5.104847 5.498667 3.209913 2.602044 2.506466 28 C 4.689879 5.328933 3.971921 4.836734 3.931308 29 H 3.717613 4.505723 3.597927 4.607332 3.543466 30 H 5.416594 6.254737 5.013553 5.745570 4.487616 31 H 5.177680 5.523856 4.204487 5.309174 4.824779 32 H 6.862984 7.190461 4.845330 4.689128 4.565306 33 H 6.850622 7.032206 4.904548 5.358695 5.329470 34 H 7.047888 7.634056 5.625014 5.803558 5.039478 26 27 28 29 30 26 H 0.000000 27 H 3.093241 0.000000 28 C 2.758104 3.493154 0.000000 29 H 2.045027 3.797520 1.092459 0.000000 30 H 3.460571 4.124160 1.099010 1.770105 0.000000 31 H 3.535060 4.127779 1.098956 1.770405 1.758788 32 H 4.670454 2.284971 3.489119 4.340988 3.806352 33 H 4.817976 3.405160 2.808734 3.815275 3.165700 34 H 4.775837 3.406280 2.808116 3.820730 2.626554 31 32 33 34 31 H 0.000000 32 H 3.797679 0.000000 33 H 2.613812 1.775320 0.000000 34 H 3.146312 1.775013 1.759923 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 -5.362833 -1.691310 0.254490 2 6 0 -4.364596 -0.625515 -0.133250 3 6 0 -3.050102 -0.895817 -0.158859 4 6 0 -1.906713 0.018905 -0.506413 5 6 0 -0.960322 0.248981 0.704971 6 6 0 0.250900 1.093022 0.375617 7 6 0 1.462979 0.496543 0.247748 8 6 0 2.703726 1.159432 -0.085470 9 6 0 3.929569 0.589443 -0.223698 10 6 0 4.270754 -0.840680 -0.064645 11 6 0 5.738399 -1.189992 -0.278823 12 1 0 5.884077 -2.262809 -0.139613 13 1 0 6.060481 -0.904497 -1.288489 14 1 0 6.373705 -0.639462 0.426851 15 8 0 3.458463 -1.715151 0.219427 16 1 0 4.762550 1.241662 -0.479145 17 1 0 2.661709 2.235728 -0.245353 18 1 0 1.534106 -0.574496 0.404950 19 6 0 -0.014374 2.567316 0.207253 20 1 0 0.874770 3.149342 -0.042518 21 1 0 -0.758483 2.744342 -0.580227 22 1 0 -0.439020 2.982191 1.131783 23 1 0 -1.541191 0.726321 1.507031 24 1 0 -0.635071 -0.726588 1.084452 25 1 0 -1.314228 -0.430375 -1.316200 26 1 0 -2.267806 0.981054 -0.883173 27 1 0 -2.743855 -1.906323 0.119109 28 6 0 -4.982154 0.708448 -0.476806 29 1 0 -4.247956 1.472421 -0.742821 30 1 0 -5.680315 0.606919 -1.319472 31 1 0 -5.572160 1.089871 0.368247 32 1 0 -4.874689 -2.641082 0.494303 33 1 0 -5.953387 -1.381716 1.128470 34 1 0 -6.082348 -1.873948 -0.556286 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4896960 0.2007490 0.1810532 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 809.4542201348 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= 1.51D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513764/Gau-14317.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000509 -0.000030 -0.000039 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -582.617217584 A.U. after 8 cycles NFock= 8 Conv=0.75D-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 0.000000180 0.000001868 -0.000003595 2 6 -0.000004113 -0.000014388 0.000016496 3 6 -0.000006596 0.000014932 -0.000016476 4 6 0.000005564 -0.000041600 0.000032047 5 6 -0.000045473 0.000023353 -0.000061252 6 6 0.000074824 -0.000013616 0.000072217 7 6 -0.000087031 0.000013207 -0.000090178 8 6 -0.000058475 -0.000005238 0.000076469 9 6 0.000065933 0.000004370 -0.000031670 10 6 -0.000049621 0.000005039 0.000233127 11 6 0.000007924 -0.000002675 -0.000034319 12 1 -0.000019338 0.000000146 -0.000012981 13 1 0.000001022 0.000001018 0.000004812 14 1 0.000002181 0.000000154 0.000006386 15 8 0.000031806 0.000001104 -0.000165799 16 1 0.000005562 -0.000006309 0.000033248 17 1 0.000027789 0.000002161 -0.000007986 18 1 -0.000005216 0.000002472 -0.000013762 19 6 0.000030665 -0.000020377 -0.000026506 20 1 -0.000002256 -0.000007748 0.000011311 21 1 0.000002899 0.000023518 0.000002130 22 1 -0.000009353 0.000011109 -0.000003901 23 1 0.000006552 -0.000007395 0.000004904 24 1 0.000003510 -0.000005650 -0.000002706 25 1 0.000004126 0.000006266 -0.000010795 26 1 0.000004379 0.000007079 -0.000006087 27 1 0.000005723 0.000005613 0.000003073 28 6 0.000005023 0.000007518 -0.000004041 29 1 -0.000002136 -0.000002180 0.000003269 30 1 -0.000000741 0.000001443 -0.000004109 31 1 0.000002345 -0.000003752 -0.000001127 32 1 0.000003514 0.000000346 -0.000002168 33 1 -0.000001091 -0.000002753 -0.000000041 34 1 -0.000000078 0.000000965 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233127 RMS 0.000037696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165451 RMS 0.000021301 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 1 2 3 4 5 6 7 8 9 10 11 12 DE= -5.13D-07 DEPred=-2.89D-07 R= 1.77D+00 Trust test= 1.77D+00 RLast= 1.80D-02 DXMaxT set to 4.28D-01 ITU= 0 0 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00072 0.00146 0.00253 0.00526 0.00628 Eigenvalues --- 0.00641 0.00807 0.00914 0.01269 0.01416 Eigenvalues --- 0.01474 0.01592 0.01862 0.02084 0.02210 Eigenvalues --- 0.02678 0.02722 0.02850 0.03745 0.04006 Eigenvalues --- 0.04121 0.05380 0.05452 0.06818 0.06822 Eigenvalues --- 0.06981 0.07173 0.07225 0.07269 0.07282 Eigenvalues --- 0.07333 0.09182 0.09411 0.12794 0.12934 Eigenvalues --- 0.14647 0.15906 0.15991 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16029 0.16082 0.16130 0.16184 0.16442 Eigenvalues --- 0.17280 0.20105 0.21223 0.21907 0.22186 Eigenvalues --- 0.22980 0.23876 0.24973 0.24997 0.25409 Eigenvalues --- 0.26042 0.26888 0.27550 0.29904 0.31298 Eigenvalues --- 0.31344 0.31405 0.31440 0.31875 0.32407 Eigenvalues --- 0.33406 0.33706 0.33719 0.33731 0.33742 Eigenvalues --- 0.33762 0.33776 0.33784 0.33897 0.33940 Eigenvalues --- 0.33981 0.34050 0.34269 0.34289 0.34523 Eigenvalues --- 0.34578 0.34614 0.34861 0.35175 0.35834 Eigenvalues --- 0.38505 0.40638 0.54430 0.56722 0.60887 Eigenvalues --- 0.95476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.41480491D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.47057 -1.83157 0.36100 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00666381 RMS(Int)= 0.00001122 Iteration 2 RMS(Cart)= 0.00001826 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85514 0.00000 0.00002 0.00000 0.00002 2.85516 R2 2.06824 0.00000 0.00001 0.00000 0.00001 2.06825 R3 2.07736 0.00000 0.00000 -0.00000 0.00000 2.07737 R4 2.07734 0.00000 0.00000 -0.00000 0.00000 2.07734 R5 2.53647 -0.00000 -0.00002 -0.00000 -0.00002 2.53645 R6 2.85271 -0.00000 -0.00003 0.00001 -0.00002 2.85269 R7 2.84393 0.00001 0.00002 0.00003 0.00005 2.84397 R8 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R9 2.93732 -0.00002 -0.00022 -0.00003 -0.00024 2.93708 R10 2.07754 0.00000 0.00007 -0.00001 0.00007 2.07760 R11 2.06842 -0.00000 -0.00006 0.00001 -0.00005 2.06837 R12 2.85839 0.00005 0.00006 0.00007 0.00013 2.85852 R13 2.07746 -0.00000 0.00012 -0.00002 0.00010 2.07756 R14 2.07141 0.00001 0.00000 0.00001 0.00001 2.07142 R15 2.56424 -0.00007 -0.00009 -0.00002 -0.00012 2.56412 R16 2.84858 -0.00003 -0.00004 -0.00001 -0.00005 2.84853 R17 2.73189 0.00010 0.00023 0.00003 0.00026 2.73215 R18 2.05007 0.00001 0.00000 0.00001 0.00001 2.05008 R19 2.56800 0.00005 0.00002 0.00002 0.00003 2.56804 R20 2.05775 -0.00003 -0.00009 -0.00000 -0.00009 2.05766 R21 2.79460 -0.00004 -0.00019 -0.00004 -0.00023 2.79437 R22 2.05668 0.00003 0.00010 0.00000 0.00010 2.05678 R23 2.87951 -0.00002 0.00003 -0.00006 -0.00003 2.87947 R24 2.31845 0.00017 0.00013 0.00006 0.00019 2.31864 R25 2.06278 -0.00001 -0.00001 -0.00001 -0.00001 2.06277 R26 2.07411 0.00000 -0.00001 0.00001 -0.00000 2.07411 R27 2.07412 0.00000 0.00000 0.00001 0.00001 2.07413 R28 2.06293 0.00001 0.00001 0.00001 0.00002 2.06295 R29 2.07454 0.00002 0.00000 0.00003 0.00003 2.07457 R30 2.07629 -0.00000 0.00001 -0.00002 -0.00001 2.07628 R31 2.06445 0.00000 0.00001 0.00000 0.00001 2.06446 R32 2.07683 0.00000 0.00003 -0.00000 0.00002 2.07685 R33 2.07673 0.00000 -0.00002 0.00000 -0.00001 2.07671 A1 1.95380 0.00000 0.00001 -0.00000 0.00001 1.95381 A2 1.93939 -0.00000 -0.00002 -0.00001 -0.00003 1.93936 A3 1.93946 -0.00000 0.00002 -0.00000 0.00002 1.93948 A4 1.88577 0.00000 -0.00000 0.00001 0.00000 1.88578 A5 1.88531 -0.00000 -0.00002 0.00001 -0.00001 1.88530 A6 1.85620 0.00000 0.00001 0.00000 0.00001 1.85622 A7 2.10584 -0.00001 -0.00002 -0.00000 -0.00002 2.10582 A8 1.99486 -0.00001 -0.00004 0.00001 -0.00004 1.99482 A9 2.18247 0.00001 0.00007 -0.00001 0.00006 2.18254 A10 2.24728 0.00001 0.00003 -0.00001 0.00002 2.24730 A11 2.04452 0.00000 0.00002 0.00002 0.00003 2.04455 A12 1.99130 -0.00001 -0.00005 -0.00000 -0.00005 1.99124 A13 1.95257 -0.00000 -0.00016 0.00003 -0.00013 1.95245 A14 1.90834 -0.00001 -0.00022 0.00001 -0.00022 1.90812 A15 1.94243 -0.00000 -0.00011 -0.00000 -0.00011 1.94231 A16 1.88222 0.00001 0.00020 0.00001 0.00021 1.88243 A17 1.91666 0.00000 0.00027 -0.00003 0.00023 1.91689 A18 1.85821 -0.00000 0.00004 -0.00002 0.00003 1.85824 A19 1.98281 0.00001 0.00076 -0.00008 0.00067 1.98348 A20 1.88720 0.00000 -0.00008 0.00004 -0.00003 1.88717 A21 1.89519 0.00000 0.00008 0.00002 0.00010 1.89528 A22 1.91737 -0.00001 -0.00037 0.00001 -0.00036 1.91700 A23 1.91177 -0.00000 -0.00025 0.00001 -0.00024 1.91154 A24 1.86570 -0.00000 -0.00018 0.00000 -0.00018 1.86552 A25 2.08347 0.00002 0.00006 0.00000 0.00006 2.08353 A26 2.01435 -0.00001 0.00008 -0.00002 0.00005 2.01441 A27 2.18535 -0.00001 -0.00013 0.00002 -0.00012 2.18523 A28 2.19789 -0.00001 0.00003 0.00000 0.00003 2.19792 A29 2.07019 -0.00001 -0.00005 0.00002 -0.00002 2.07016 A30 2.01510 0.00002 0.00002 -0.00002 -0.00000 2.01510 A31 2.22097 -0.00001 -0.00013 -0.00007 -0.00020 2.22077 A32 2.04199 0.00002 0.00009 0.00009 0.00018 2.04217 A33 2.02022 -0.00001 0.00004 -0.00002 0.00002 2.02024 A34 2.21780 -0.00002 0.00019 -0.00022 -0.00003 2.21777 A35 2.05209 0.00001 -0.00014 0.00013 -0.00002 2.05207 A36 2.01330 0.00001 -0.00005 0.00009 0.00005 2.01334 A37 2.01395 0.00006 0.00009 0.00018 0.00027 2.01422 A38 2.16692 0.00001 0.00008 -0.00009 -0.00001 2.16691 A39 2.10232 -0.00007 -0.00017 -0.00009 -0.00026 2.10206 A40 1.91338 -0.00004 -0.00017 -0.00010 -0.00027 1.91311 A41 1.93084 0.00001 0.00006 0.00004 0.00010 1.93094 A42 1.93067 0.00001 -0.00001 0.00006 0.00004 1.93071 A43 1.91113 0.00001 0.00005 0.00002 0.00007 1.91120 A44 1.91105 0.00001 -0.00001 0.00003 0.00002 1.91107 A45 1.86619 -0.00000 0.00009 -0.00005 0.00004 1.86623 A46 1.98632 0.00001 -0.00006 0.00002 -0.00004 1.98628 A47 1.93597 -0.00002 0.00010 -0.00008 0.00001 1.93599 A48 1.92126 0.00001 0.00009 0.00006 0.00015 1.92141 A49 1.87756 -0.00000 -0.00010 -0.00003 -0.00013 1.87743 A50 1.88178 -0.00000 -0.00007 0.00004 -0.00003 1.88176 A51 1.85536 0.00000 0.00004 -0.00000 0.00004 1.85540 A52 1.98061 0.00000 0.00004 0.00000 0.00004 1.98065 A53 1.93130 -0.00000 -0.00000 0.00001 0.00000 1.93130 A54 1.92979 -0.00001 -0.00006 -0.00000 -0.00006 1.92972 A55 1.88056 0.00000 0.00001 0.00001 0.00002 1.88058 A56 1.88109 -0.00000 -0.00000 -0.00001 -0.00001 1.88108 A57 1.85522 0.00000 0.00002 -0.00001 0.00001 1.85523 D1 0.00303 -0.00000 -0.00068 0.00008 -0.00060 0.00243 D2 3.14054 -0.00000 -0.00081 0.00004 -0.00077 3.13977 D3 2.11327 -0.00000 -0.00068 0.00007 -0.00061 2.11266 D4 -1.03241 -0.00000 -0.00082 0.00004 -0.00077 -1.03318 D5 -2.10668 -0.00000 -0.00067 0.00007 -0.00060 -2.10728 D6 1.03083 -0.00000 -0.00080 0.00003 -0.00077 1.03006 D7 -3.13515 0.00000 0.00005 -0.00003 0.00002 -3.13513 D8 -0.00925 -0.00000 -0.00001 -0.00003 -0.00004 -0.00929 D9 0.01098 0.00000 0.00020 0.00001 0.00021 0.01119 D10 3.13689 -0.00000 0.00014 0.00001 0.00015 3.13703 D11 3.12885 -0.00000 -0.00237 0.00049 -0.00187 3.12698 D12 -1.03792 0.00000 -0.00233 0.00051 -0.00182 -1.03974 D13 1.01286 0.00000 -0.00235 0.00050 -0.00184 1.01102 D14 -0.01703 -0.00000 -0.00251 0.00046 -0.00205 -0.01908 D15 2.09939 0.00000 -0.00247 0.00047 -0.00200 2.09739 D16 -2.13302 0.00000 -0.00249 0.00047 -0.00202 -2.13504 D17 2.02631 -0.00001 0.00074 -0.00065 0.00009 2.02640 D18 -2.17303 -0.00000 0.00074 -0.00061 0.00013 -2.17290 D19 -0.12511 -0.00001 0.00059 -0.00063 -0.00003 -0.12514 D20 -1.09999 -0.00001 0.00080 -0.00065 0.00015 -1.09983 D21 0.98386 -0.00000 0.00080 -0.00061 0.00019 0.98405 D22 3.03178 -0.00001 0.00065 -0.00062 0.00002 3.03181 D23 3.07815 -0.00000 -0.00177 0.00005 -0.00172 3.07643 D24 -1.07193 -0.00000 -0.00180 0.00004 -0.00176 -1.07369 D25 0.94641 -0.00000 -0.00201 0.00008 -0.00194 0.94447 D26 0.97898 0.00001 -0.00153 0.00002 -0.00151 0.97747 D27 3.11209 0.00000 -0.00155 0.00000 -0.00155 3.11054 D28 -1.15276 0.00000 -0.00177 0.00004 -0.00173 -1.15449 D29 -1.03912 -0.00000 -0.00183 0.00005 -0.00178 -1.04091 D30 1.09398 -0.00000 -0.00186 0.00003 -0.00183 1.09216 D31 3.11232 -0.00000 -0.00208 0.00007 -0.00200 3.11032 D32 -1.83553 -0.00000 -0.00750 0.00070 -0.00680 -1.84233 D33 1.30014 -0.00000 -0.00708 0.00047 -0.00661 1.29353 D34 2.33133 -0.00001 -0.00765 0.00069 -0.00696 2.32438 D35 -0.81618 -0.00001 -0.00724 0.00047 -0.00676 -0.82294 D36 0.28699 0.00000 -0.00707 0.00068 -0.00639 0.28060 D37 -2.86052 0.00000 -0.00665 0.00045 -0.00620 -2.86671 D38 3.12152 0.00001 0.00077 0.00002 0.00079 3.12231 D39 -0.02018 0.00001 0.00095 -0.00005 0.00090 -0.01927 D40 -0.01353 0.00001 0.00031 0.00026 0.00058 -0.01295 D41 3.12796 0.00001 0.00049 0.00020 0.00069 3.12865 D42 -3.12846 -0.00000 -0.00419 -0.00152 -0.00571 -3.13417 D43 -1.00841 -0.00001 -0.00429 -0.00161 -0.00590 -1.01431 D44 1.04013 -0.00001 -0.00413 -0.00163 -0.00575 1.03437 D45 0.00682 -0.00001 -0.00374 -0.00176 -0.00550 0.00132 D46 2.12687 -0.00002 -0.00385 -0.00185 -0.00570 2.12118 D47 -2.10778 -0.00002 -0.00369 -0.00186 -0.00555 -2.11333 D48 -3.13834 0.00000 0.00001 0.00030 0.00031 -3.13803 D49 0.00340 0.00000 0.00002 0.00031 0.00033 0.00374 D50 0.00336 0.00000 -0.00016 0.00036 0.00020 0.00356 D51 -3.13809 0.00000 -0.00015 0.00038 0.00022 -3.13786 D52 0.00060 0.00001 0.00023 0.00008 0.00031 0.00090 D53 -3.14102 0.00001 0.00023 0.00007 0.00029 -3.14073 D54 -3.14114 0.00001 0.00022 0.00007 0.00028 -3.14086 D55 0.00042 0.00001 0.00021 0.00005 0.00027 0.00069 D56 -3.13943 -0.00000 0.00013 -0.00007 0.00006 -3.13937 D57 0.00196 -0.00000 -0.00008 -0.00001 -0.00009 0.00187 D58 0.00219 -0.00000 0.00013 -0.00006 0.00007 0.00226 D59 -3.13961 -0.00000 -0.00008 0.00000 -0.00008 -3.13969 D60 -3.14135 0.00000 0.00039 -0.00004 0.00035 -3.14100 D61 -1.03196 -0.00000 0.00038 -0.00006 0.00032 -1.03164 D62 1.03266 0.00000 0.00052 -0.00006 0.00047 1.03312 D63 0.00044 0.00000 0.00059 -0.00010 0.00049 0.00093 D64 2.10983 -0.00000 0.00058 -0.00012 0.00046 2.11029 D65 -2.10874 0.00000 0.00073 -0.00012 0.00061 -2.10813 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.022488 0.001800 NO RMS Displacement 0.006662 0.001200 NO Predicted change in Energy=-3.155084D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135108 -0.019677 -0.023703 2 6 0 -0.100218 0.017785 1.486316 3 6 0 1.060921 -0.109923 2.147400 4 6 0 1.304891 -0.107089 3.632456 5 6 0 1.862741 -1.469750 4.130053 6 6 0 2.207024 -1.482926 5.602956 7 6 0 3.509244 -1.447073 5.982486 8 6 0 3.996092 -1.431214 7.343749 9 6 0 5.291166 -1.391638 7.753567 10 6 0 6.496257 -1.354753 6.897417 11 6 0 7.825654 -1.317201 7.641132 12 1 0 8.646903 -1.291204 6.922524 13 1 0 7.880045 -0.434991 8.291832 14 1 0 7.932093 -2.197977 8.287343 15 8 0 6.469996 -1.353598 5.670728 16 1 0 5.480506 -1.385862 8.825359 17 1 0 3.249608 -1.453357 8.136154 18 1 0 4.274167 -1.428005 5.213436 19 6 0 1.029035 -1.528730 6.542329 20 1 0 1.307072 -1.529917 7.597993 21 1 0 0.361727 -0.672951 6.376368 22 1 0 0.429113 -2.429247 6.351679 23 1 0 1.113528 -2.245090 3.915109 24 1 0 2.754749 -1.717511 3.543131 25 1 0 2.043242 0.669483 3.878419 26 1 0 0.393888 0.144976 4.184310 27 1 0 1.962794 -0.249066 1.547860 28 6 0 -1.449910 0.211379 2.134146 29 1 0 -1.411274 0.221947 3.225878 30 1 0 -1.905579 1.156073 1.805865 31 1 0 -2.141829 -0.586613 1.830591 32 1 0 0.862105 -0.159463 -0.452535 33 1 0 -0.778443 -0.834605 -0.384899 34 1 0 -0.554190 0.910306 -0.433487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510886 0.000000 3 C 2.480386 1.342232 0.000000 4 C 3.930488 2.568237 1.504965 0.000000 5 C 4.831956 3.613214 2.534356 1.554234 0.000000 6 C 6.267852 4.951992 3.890958 2.567030 1.512662 7 C 7.168896 5.948914 4.742378 3.489610 2.478507 8 C 8.563796 7.293071 6.112535 4.771747 3.857527 9 C 9.581892 8.386414 7.139109 5.875714 4.988993 10 C 9.677775 8.641606 7.324967 6.258348 5.398240 11 C 11.126859 10.123409 8.797740 7.749465 6.921508 12 H 11.269009 10.381615 9.041258 8.132147 7.338571 13 H 11.556958 10.497841 9.184779 8.065355 7.389119 14 H 11.785508 10.755538 9.448380 8.364185 7.392592 15 O 8.822318 7.909343 6.574090 5.690927 4.859420 16 H 10.569176 9.326107 8.109001 6.785077 5.927998 17 H 8.949581 7.589858 6.516160 5.087009 4.239400 18 H 6.989472 5.925958 4.632803 3.613989 2.643943 19 C 6.837049 5.406495 4.618380 3.250311 2.552963 20 H 7.902592 6.459756 5.637903 4.213067 3.512691 21 H 6.452482 4.960154 4.323199 2.956149 2.816712 22 H 6.838850 5.471738 4.842976 3.681519 2.812748 23 H 4.693165 3.534518 2.772455 2.165078 1.099398 24 H 4.894509 3.923338 2.720562 2.168761 1.096148 25 H 4.521804 3.277391 2.137488 1.099420 2.161531 26 H 4.244328 2.745814 2.158451 1.094535 2.183532 27 H 2.631277 2.081109 1.091871 2.190555 2.857936 28 C 2.537401 1.509580 2.531341 3.152028 4.217048 29 H 3.499537 2.187836 2.717536 2.766066 3.794541 30 H 2.804331 2.158041 3.243381 3.903733 5.147527 31 H 2.790476 2.156849 3.253492 3.918742 4.701493 32 H 1.094472 2.171779 2.607995 4.109252 4.870137 33 H 1.099296 2.165179 3.212625 4.583524 5.269160 34 H 1.099282 2.165254 3.210985 4.585102 5.686133 6 7 8 9 10 6 C 0.000000 7 C 1.356874 0.000000 8 C 2.496758 1.445790 0.000000 9 C 3.761036 2.512975 1.358946 0.000000 10 C 4.482140 3.125358 2.540844 1.478715 0.000000 11 C 5.979183 4.625945 3.842784 2.538073 1.523752 12 H 6.576477 5.225275 4.671946 3.458568 2.151731 13 H 6.364856 5.045918 4.120244 2.811974 2.169153 14 H 6.363462 5.043591 4.119515 2.812401 2.168997 15 O 4.265471 2.978587 2.987512 2.393597 1.226970 16 H 4.594452 3.459992 2.097787 1.088403 2.179376 17 H 2.739516 2.169270 1.088868 2.078013 3.476338 18 H 2.104239 1.084854 2.148388 2.736398 2.789057 19 C 1.507375 2.543920 3.074932 4.433018 5.481503 20 H 2.189132 2.732451 2.702814 3.989527 5.239191 21 H 2.158552 3.265160 3.836586 5.168418 6.194255 22 H 2.148739 3.253948 3.834529 5.165412 6.185678 23 H 2.150687 3.263486 4.552707 5.737142 6.217768 24 H 2.144274 2.567655 4.008441 4.926193 5.038026 25 H 2.762917 3.325067 4.498340 5.460219 5.748149 26 H 2.819589 3.933637 5.044036 6.251728 6.844635 27 H 4.245687 4.846921 6.254926 7.134026 7.098774 28 C 5.317563 6.492565 7.713431 8.921304 9.395908 29 H 4.652867 5.881838 6.994956 8.247807 8.859753 30 H 6.188354 7.317161 8.496584 9.677765 10.139970 31 H 5.826374 7.064931 8.293511 9.538297 10.043868 32 H 6.342659 7.076354 8.498310 9.406112 9.337782 33 H 6.722182 7.700842 9.104072 10.167844 10.306499 34 H 7.056238 7.951946 9.309843 10.319641 10.420242 11 12 13 14 15 11 C 0.000000 12 H 1.091569 0.000000 13 H 1.097572 1.787785 0.000000 14 H 1.097581 1.787714 1.763759 0.000000 15 O 2.391992 2.511933 3.114846 3.114061 0.000000 16 H 2.628084 3.695377 2.635639 2.638043 3.306331 17 H 4.604757 5.534436 4.743654 4.743731 4.056991 18 H 4.303376 4.696862 4.844064 4.839647 2.244174 19 C 6.888116 7.631047 7.154954 7.151586 5.513113 20 H 6.522194 7.374710 6.699570 6.694207 5.513730 21 H 7.597690 8.326143 7.762134 7.955373 6.186449 22 H 7.590004 8.315833 7.953467 7.752096 6.173571 23 H 7.732843 8.167385 8.259414 8.100092 5.706900 24 H 6.532070 6.805844 7.103779 7.038699 4.296762 25 H 7.179221 7.531215 7.400429 7.895537 5.186654 26 H 8.325787 8.813210 8.558659 8.896563 6.432282 27 H 8.523028 8.640045 8.973828 9.211483 6.207488 28 C 10.894932 11.275281 11.197453 11.475575 8.813710 29 H 10.352984 10.822279 10.603021 10.898301 8.400836 30 H 11.613110 11.980161 11.847266 12.249041 9.559596 31 H 11.560574 11.950772 11.925124 12.073527 9.460362 32 H 10.739591 10.783107 11.215674 11.424786 8.388608 33 H 11.776271 11.934992 12.264370 12.366891 9.459378 34 H 11.848335 11.984058 12.209723 12.559112 9.577364 16 17 18 19 20 16 H 0.000000 17 H 2.335908 0.000000 18 H 3.808283 3.097199 0.000000 19 C 5.004821 2.734393 3.508131 0.000000 20 H 4.352554 2.017157 3.807906 1.091666 0.000000 21 H 5.719064 3.470696 4.150867 1.097816 1.766476 22 H 5.720517 3.477341 4.133101 1.098720 1.770002 23 H 6.627166 4.796551 3.513250 2.724444 3.756670 24 H 5.953291 4.627151 2.276480 3.465388 4.309625 25 H 6.364860 4.908164 3.340471 3.599607 4.383439 26 H 7.053827 5.130971 4.311604 2.960566 3.910550 27 H 8.162634 6.819957 4.490967 5.239672 6.218895 28 C 9.764947 7.802622 6.703332 5.348385 6.362916 29 H 9.024182 6.974329 6.244755 4.474240 5.438182 30 H 10.501857 8.570743 7.515202 6.184999 7.147337 31 H 10.376202 8.341400 7.301820 5.756946 6.785843 32 H 10.436139 9.007769 6.734582 7.129577 8.178456 33 H 11.149313 9.445442 7.564545 7.192723 8.280060 34 H 11.287877 9.669256 7.788996 7.557612 8.597887 21 22 23 24 25 21 H 0.000000 22 H 1.757761 0.000000 23 H 3.015729 2.537560 0.000000 24 H 3.852907 3.715252 1.763609 0.000000 25 H 3.296873 4.280719 3.059486 2.513245 0.000000 26 H 2.339905 3.365316 2.510531 3.074676 1.757568 27 H 5.104662 5.493819 3.210799 2.600890 2.506334 28 C 4.696863 5.318949 3.972063 4.835805 3.931216 29 H 3.724240 4.492937 3.596656 4.606288 3.543978 30 H 5.419918 6.242574 5.013166 5.744061 4.486139 31 H 5.190312 5.517724 4.206318 5.309256 4.825577 32 H 6.866437 7.185870 4.846583 4.687746 4.565019 33 H 6.858633 7.027272 4.905006 5.356527 5.329171 34 H 7.051222 7.626137 5.625664 5.802412 5.039562 26 27 28 29 30 26 H 0.000000 27 H 3.093154 0.000000 28 C 2.758111 3.493177 0.000000 29 H 2.045269 3.797621 1.092467 0.000000 30 H 3.459317 4.123747 1.099022 1.770132 0.000000 31 H 3.536252 4.128172 1.098949 1.770397 1.758800 32 H 4.670358 2.284978 3.489105 4.341019 3.806715 33 H 4.817843 3.404819 2.809010 3.815034 3.167441 34 H 4.775838 3.406624 2.807766 3.820913 2.627042 31 32 33 34 31 H 0.000000 32 H 3.797202 0.000000 33 H 2.613182 1.775328 0.000000 34 H 3.144425 1.775010 1.759933 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 -5.362321 -1.694121 0.252506 2 6 0 -4.366159 -0.625182 -0.131949 3 6 0 -3.051576 -0.894360 -0.163614 4 6 0 -1.909963 0.023331 -0.509276 5 6 0 -0.959821 0.246301 0.700335 6 6 0 0.251369 1.091196 0.372739 7 6 0 1.463965 0.495594 0.246339 8 6 0 2.704999 1.159569 -0.084236 9 6 0 3.931251 0.590118 -0.221214 10 6 0 4.272506 -0.840026 -0.063627 11 6 0 5.740513 -1.189046 -0.275668 12 1 0 5.885587 -2.262133 -0.137974 13 1 0 6.064582 -0.901896 -1.284226 14 1 0 6.374564 -0.639873 0.432195 15 8 0 3.459903 -1.715153 0.217948 16 1 0 4.764503 1.242981 -0.474356 17 1 0 2.662876 2.235989 -0.242916 18 1 0 1.535435 -0.575569 0.402573 19 6 0 -0.014465 2.565384 0.204572 20 1 0 0.875711 3.148742 -0.038356 21 1 0 -0.753268 2.742650 -0.587859 22 1 0 -0.445923 2.978646 1.126658 23 1 0 -1.537969 0.719834 1.506677 24 1 0 -0.634228 -0.731455 1.073861 25 1 0 -1.320074 -0.420623 -1.323929 26 1 0 -2.273080 0.987472 -0.878852 27 1 0 -2.743649 -1.906329 0.107093 28 6 0 -4.985901 0.710327 -0.465367 29 1 0 -4.253096 1.477057 -0.727295 30 1 0 -5.685316 0.613706 -1.307585 31 1 0 -5.574992 1.085165 0.383253 32 1 0 -4.872739 -2.645168 0.484211 33 1 0 -5.949737 -1.390629 1.130735 34 1 0 -6.084792 -1.871850 -0.556733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4916196 0.2006223 0.1809337 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 809.4051232701 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= 1.51D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513764/Gau-14317.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000557 -0.000029 -0.000037 Ang= -0.06 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) = -582.617218064 A.U. after 9 cycles NFock= 9 Conv=0.43D-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 0.000002033 0.000003014 -0.000002144 2 6 0.000000299 -0.000000117 -0.000001100 3 6 -0.000001231 0.000002056 -0.000007320 4 6 0.000008979 0.000000715 0.000005570 5 6 -0.000011954 -0.000028631 -0.000019655 6 6 0.000006963 -0.000003307 0.000027481 7 6 -0.000020095 0.000032581 -0.000024246 8 6 -0.000025150 -0.000004612 -0.000024199 9 6 0.000014449 0.000008207 0.000035920 10 6 0.000007761 -0.000014224 0.000062715 11 6 -0.000006399 0.000001025 -0.000028580 12 1 -0.000006097 0.000000473 -0.000002065 13 1 0.000002051 0.000000444 0.000006094 14 1 0.000000349 0.000002274 0.000006230 15 8 0.000023103 0.000007845 -0.000046079 16 1 0.000001859 -0.000000415 -0.000002063 17 1 0.000001466 -0.000003133 0.000004360 18 1 -0.000006122 -0.000005683 0.000006517 19 6 0.000002146 -0.000023653 -0.000003724 20 1 0.000002880 -0.000008865 0.000003857 21 1 0.000003743 0.000017865 0.000004702 22 1 -0.000006100 0.000015032 -0.000006850 23 1 0.000002589 0.000007576 0.000000956 24 1 -0.000000293 -0.000003217 -0.000001784 25 1 0.000001116 -0.000006012 -0.000000811 26 1 -0.000000367 0.000002487 0.000004255 27 1 0.000001224 0.000005980 0.000000143 28 6 0.000000869 0.000000382 0.000002130 29 1 0.000000778 0.000002776 0.000000435 30 1 -0.000000389 -0.000003758 -0.000003982 31 1 -0.000001024 -0.000003501 0.000002746 32 1 0.000000764 -0.000001397 0.000000233 33 1 -0.000000723 -0.000000223 -0.000000856 34 1 0.000000523 0.000000017 0.000001115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062715 RMS 0.000012856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046186 RMS 0.000009604 Search for a local minimum. Step number 13 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 6 7 8 9 10 11 12 13 DE= -4.80D-07 DEPred=-3.16D-07 R= 1.52D+00 Trust test= 1.52D+00 RLast= 2.27D-02 DXMaxT set to 4.28D-01 ITU= 0 0 0 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00055 0.00141 0.00248 0.00526 0.00627 Eigenvalues --- 0.00639 0.00719 0.00914 0.01271 0.01403 Eigenvalues --- 0.01474 0.01592 0.01863 0.02084 0.02225 Eigenvalues --- 0.02663 0.02711 0.02851 0.03776 0.04003 Eigenvalues --- 0.04133 0.05390 0.05465 0.06775 0.06825 Eigenvalues --- 0.06981 0.07174 0.07241 0.07272 0.07283 Eigenvalues --- 0.07327 0.09270 0.09450 0.12786 0.12929 Eigenvalues --- 0.14680 0.15868 0.15964 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16041 0.16076 0.16139 0.16184 0.16448 Eigenvalues --- 0.16956 0.20361 0.21523 0.21951 0.22253 Eigenvalues --- 0.22965 0.23259 0.24975 0.25005 0.25635 Eigenvalues --- 0.26245 0.26851 0.27377 0.29879 0.31236 Eigenvalues --- 0.31325 0.31432 0.31459 0.31881 0.32561 Eigenvalues --- 0.33256 0.33704 0.33721 0.33727 0.33743 Eigenvalues --- 0.33759 0.33784 0.33844 0.33902 0.33944 Eigenvalues --- 0.34003 0.34050 0.34269 0.34294 0.34526 Eigenvalues --- 0.34578 0.34634 0.34887 0.35220 0.36006 Eigenvalues --- 0.38881 0.41733 0.53548 0.56737 0.59047 Eigenvalues --- 0.91002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.72149862D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.02571 -2.00000 0.97429 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00509243 RMS(Int)= 0.00001011 Iteration 2 RMS(Cart)= 0.00001260 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85516 0.00000 0.00001 0.00001 0.00002 2.85518 R2 2.06825 0.00000 0.00000 -0.00000 0.00000 2.06826 R3 2.07737 0.00000 0.00000 0.00000 0.00001 2.07737 R4 2.07734 -0.00000 0.00000 -0.00000 -0.00000 2.07734 R5 2.53645 -0.00000 -0.00001 -0.00000 -0.00001 2.53644 R6 2.85269 0.00000 -0.00000 -0.00001 -0.00001 2.85268 R7 2.84397 0.00001 0.00004 0.00000 0.00004 2.84402 R8 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R9 2.93708 -0.00000 -0.00010 -0.00006 -0.00016 2.93692 R10 2.07760 -0.00000 0.00001 0.00002 0.00003 2.07763 R11 2.06837 0.00000 -0.00001 -0.00001 -0.00002 2.06835 R12 2.85852 0.00002 0.00013 -0.00002 0.00010 2.85862 R13 2.07756 -0.00001 0.00000 0.00004 0.00004 2.07761 R14 2.07142 0.00000 0.00001 -0.00000 0.00001 2.07143 R15 2.56412 -0.00001 -0.00007 -0.00000 -0.00007 2.56404 R16 2.84853 -0.00000 -0.00004 0.00001 -0.00003 2.84850 R17 2.73215 0.00001 0.00013 0.00003 0.00016 2.73231 R18 2.05008 -0.00001 0.00001 -0.00003 -0.00002 2.05006 R19 2.56804 0.00005 0.00004 0.00003 0.00007 2.56811 R20 2.05766 0.00000 -0.00004 -0.00001 -0.00005 2.05762 R21 2.79437 0.00002 -0.00013 0.00004 -0.00009 2.79428 R22 2.05678 -0.00000 0.00005 0.00000 0.00005 2.05683 R23 2.87947 -0.00002 -0.00006 -0.00001 -0.00007 2.87940 R24 2.31864 0.00005 0.00014 0.00002 0.00015 2.31879 R25 2.06277 -0.00000 -0.00001 -0.00000 -0.00002 2.06275 R26 2.07411 0.00000 0.00001 -0.00000 0.00001 2.07412 R27 2.07413 0.00000 0.00001 0.00000 0.00001 2.07414 R28 2.06295 0.00000 0.00002 -0.00000 0.00001 2.06296 R29 2.07457 0.00001 0.00004 0.00003 0.00007 2.07464 R30 2.07628 -0.00001 -0.00002 -0.00003 -0.00005 2.07623 R31 2.06446 0.00000 0.00001 0.00000 0.00001 2.06447 R32 2.07685 -0.00000 0.00000 0.00001 0.00001 2.07686 R33 2.07671 0.00000 0.00000 -0.00000 -0.00000 2.07671 A1 1.95381 -0.00000 0.00000 -0.00000 0.00000 1.95381 A2 1.93936 0.00000 -0.00002 0.00001 -0.00001 1.93935 A3 1.93948 -0.00000 -0.00000 -0.00000 -0.00000 1.93948 A4 1.88578 -0.00000 0.00000 -0.00000 0.00000 1.88578 A5 1.88530 0.00000 0.00000 -0.00000 0.00000 1.88530 A6 1.85622 0.00000 0.00001 0.00000 0.00001 1.85622 A7 2.10582 0.00000 -0.00001 0.00000 -0.00000 2.10581 A8 1.99482 0.00000 -0.00001 -0.00000 -0.00001 1.99481 A9 2.18254 -0.00000 0.00001 -0.00000 0.00001 2.18255 A10 2.24730 -0.00000 -0.00001 -0.00002 -0.00003 2.24727 A11 2.04455 0.00000 0.00003 0.00001 0.00004 2.04459 A12 1.99124 0.00000 -0.00002 0.00001 -0.00001 1.99123 A13 1.95245 0.00001 -0.00000 -0.00003 -0.00003 1.95242 A14 1.90812 -0.00000 -0.00007 -0.00007 -0.00015 1.90797 A15 1.94231 -0.00000 -0.00003 -0.00004 -0.00007 1.94224 A16 1.88243 -0.00000 0.00008 0.00006 0.00013 1.88256 A17 1.91689 -0.00001 0.00004 0.00006 0.00010 1.91699 A18 1.85824 0.00000 -0.00000 0.00003 0.00002 1.85827 A19 1.98348 -0.00002 0.00010 0.00026 0.00036 1.98384 A20 1.88717 0.00001 0.00004 -0.00007 -0.00003 1.88714 A21 1.89528 0.00001 0.00005 0.00007 0.00011 1.89540 A22 1.91700 0.00001 -0.00010 -0.00014 -0.00024 1.91677 A23 1.91154 0.00001 -0.00004 -0.00009 -0.00013 1.91141 A24 1.86552 -0.00000 -0.00005 -0.00005 -0.00010 1.86542 A25 2.08353 0.00000 0.00003 -0.00001 0.00003 2.08356 A26 2.01441 -0.00000 -0.00003 0.00007 0.00005 2.01445 A27 2.18523 -0.00000 -0.00001 -0.00007 -0.00008 2.18516 A28 2.19792 -0.00002 -0.00002 -0.00004 -0.00006 2.19786 A29 2.07016 0.00001 0.00001 0.00002 0.00004 2.07020 A30 2.01510 0.00001 0.00000 0.00002 0.00002 2.01512 A31 2.22077 0.00004 -0.00008 0.00018 0.00010 2.22087 A32 2.04217 -0.00002 0.00010 -0.00009 0.00001 2.04219 A33 2.02024 -0.00002 -0.00002 -0.00009 -0.00012 2.02013 A34 2.21777 0.00002 -0.00012 0.00026 0.00013 2.21790 A35 2.05207 -0.00001 0.00006 -0.00014 -0.00008 2.05199 A36 2.01334 -0.00001 0.00006 -0.00012 -0.00005 2.01329 A37 2.01422 0.00002 0.00025 -0.00004 0.00021 2.01443 A38 2.16691 0.00002 -0.00005 0.00012 0.00007 2.16698 A39 2.10206 -0.00004 -0.00020 -0.00008 -0.00028 2.10178 A40 1.91311 -0.00001 -0.00020 -0.00001 -0.00021 1.91289 A41 1.93094 0.00001 0.00007 0.00002 0.00009 1.93103 A42 1.93071 0.00001 0.00008 -0.00001 0.00008 1.93079 A43 1.91120 0.00000 0.00004 0.00001 0.00005 1.91124 A44 1.91107 0.00000 0.00004 -0.00001 0.00003 1.91111 A45 1.86623 -0.00001 -0.00003 -0.00000 -0.00003 1.86621 A46 1.98628 -0.00000 0.00002 -0.00009 -0.00007 1.98621 A47 1.93599 -0.00001 -0.00009 0.00005 -0.00004 1.93595 A48 1.92141 0.00001 0.00010 0.00007 0.00017 1.92158 A49 1.87743 0.00000 -0.00007 -0.00006 -0.00013 1.87730 A50 1.88176 0.00000 0.00002 0.00001 0.00003 1.88178 A51 1.85540 0.00000 0.00001 0.00003 0.00004 1.85544 A52 1.98065 -0.00000 0.00002 0.00000 0.00002 1.98067 A53 1.93130 -0.00000 0.00001 -0.00001 -0.00001 1.93130 A54 1.92972 0.00000 -0.00003 0.00000 -0.00003 1.92970 A55 1.88058 0.00000 0.00002 0.00000 0.00002 1.88060 A56 1.88108 -0.00000 -0.00002 -0.00000 -0.00002 1.88106 A57 1.85523 -0.00000 -0.00000 0.00000 0.00000 1.85524 D1 0.00243 0.00000 -0.00010 -0.00026 -0.00036 0.00207 D2 3.13977 0.00000 -0.00014 -0.00019 -0.00034 3.13943 D3 2.11266 0.00000 -0.00010 -0.00026 -0.00036 2.11230 D4 -1.03318 0.00000 -0.00015 -0.00019 -0.00034 -1.03352 D5 -2.10728 -0.00000 -0.00010 -0.00025 -0.00036 -2.10763 D6 1.03006 0.00000 -0.00015 -0.00019 -0.00034 1.02973 D7 -3.13513 0.00000 0.00004 0.00014 0.00017 -3.13496 D8 -0.00929 -0.00000 -0.00005 0.00005 0.00001 -0.00929 D9 0.01119 0.00000 0.00009 0.00007 0.00015 0.01134 D10 3.13703 -0.00000 0.00000 -0.00002 -0.00002 3.13702 D11 3.12698 0.00000 0.00002 -0.00066 -0.00064 3.12633 D12 -1.03974 0.00000 0.00006 -0.00066 -0.00060 -1.04034 D13 1.01102 0.00000 0.00005 -0.00066 -0.00062 1.01040 D14 -0.01908 0.00000 -0.00003 -0.00059 -0.00062 -0.01971 D15 2.09739 0.00000 0.00001 -0.00059 -0.00058 2.09681 D16 -2.13504 0.00000 -0.00000 -0.00059 -0.00060 -2.13564 D17 2.02640 -0.00001 -0.00097 -0.00006 -0.00103 2.02537 D18 -2.17290 -0.00001 -0.00093 -0.00005 -0.00098 -2.17388 D19 -0.12514 -0.00000 -0.00100 -0.00009 -0.00109 -0.12623 D20 -1.09983 -0.00001 -0.00089 0.00002 -0.00087 -1.10070 D21 0.98405 -0.00000 -0.00085 0.00003 -0.00082 0.98323 D22 3.03181 -0.00000 -0.00092 -0.00000 -0.00092 3.03088 D23 3.07643 0.00000 -0.00035 -0.00077 -0.00111 3.07531 D24 -1.07369 -0.00000 -0.00039 -0.00082 -0.00120 -1.07490 D25 0.94447 0.00000 -0.00040 -0.00088 -0.00127 0.94319 D26 0.97747 -0.00000 -0.00031 -0.00070 -0.00100 0.97647 D27 3.11054 -0.00000 -0.00034 -0.00075 -0.00109 3.10945 D28 -1.15449 -0.00000 -0.00035 -0.00081 -0.00116 -1.15565 D29 -1.04091 0.00000 -0.00036 -0.00079 -0.00116 -1.04207 D30 1.09216 0.00000 -0.00040 -0.00085 -0.00125 1.09091 D31 3.11032 0.00000 -0.00041 -0.00091 -0.00132 3.10900 D32 -1.84233 0.00000 -0.00100 -0.00348 -0.00448 -1.84682 D33 1.29353 0.00000 -0.00118 -0.00361 -0.00479 1.28875 D34 2.32438 0.00001 -0.00104 -0.00347 -0.00451 2.31986 D35 -0.82294 0.00000 -0.00122 -0.00360 -0.00482 -0.82776 D36 0.28060 0.00000 -0.00090 -0.00328 -0.00418 0.27642 D37 -2.86671 -0.00000 -0.00108 -0.00341 -0.00449 -2.87120 D38 3.12231 0.00000 0.00024 0.00015 0.00039 3.12271 D39 -0.01927 -0.00000 0.00020 0.00030 0.00049 -0.01878 D40 -0.01295 0.00000 0.00044 0.00029 0.00073 -0.01222 D41 3.12865 0.00000 0.00039 0.00044 0.00083 3.12948 D42 -3.13417 -0.00001 -0.00263 -0.00424 -0.00687 -3.14103 D43 -1.01431 -0.00001 -0.00277 -0.00434 -0.00711 -1.02142 D44 1.03437 -0.00001 -0.00275 -0.00423 -0.00698 1.02739 D45 0.00132 -0.00001 -0.00282 -0.00437 -0.00719 -0.00587 D46 2.12118 -0.00002 -0.00296 -0.00448 -0.00744 2.11374 D47 -2.11333 -0.00002 -0.00294 -0.00436 -0.00731 -2.12063 D48 -3.13803 0.00000 0.00033 0.00040 0.00073 -3.13730 D49 0.00374 0.00000 0.00037 0.00034 0.00071 0.00445 D50 0.00356 0.00001 0.00038 0.00025 0.00063 0.00418 D51 -3.13786 0.00001 0.00041 0.00020 0.00061 -3.13725 D52 0.00090 0.00000 0.00019 0.00008 0.00027 0.00117 D53 -3.14073 0.00000 0.00017 0.00005 0.00022 -3.14051 D54 -3.14086 0.00000 0.00016 0.00013 0.00029 -3.14057 D55 0.00069 0.00000 0.00014 0.00011 0.00024 0.00093 D56 -3.13937 -0.00000 -0.00006 -0.00004 -0.00010 -3.13947 D57 0.00187 0.00000 -0.00003 0.00001 -0.00002 0.00185 D58 0.00226 -0.00000 -0.00004 -0.00001 -0.00005 0.00221 D59 -3.13969 0.00000 -0.00001 0.00004 0.00003 -3.13966 D60 -3.14100 0.00000 0.00001 0.00020 0.00022 -3.14078 D61 -1.03164 0.00000 -0.00003 0.00022 0.00020 -1.03144 D62 1.03312 0.00000 0.00004 0.00023 0.00027 1.03339 D63 0.00093 -0.00000 -0.00002 0.00016 0.00014 0.00107 D64 2.11029 -0.00000 -0.00006 0.00017 0.00012 2.11041 D65 -2.10813 -0.00000 0.00000 0.00018 0.00019 -2.10795 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.020955 0.001800 NO RMS Displacement 0.005092 0.001200 NO Predicted change in Energy=-1.388028D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134462 -0.019508 -0.024301 2 6 0 -0.101258 0.016695 1.485795 3 6 0 1.059699 -0.107049 2.147939 4 6 0 1.302090 -0.104826 3.633279 5 6 0 1.863475 -1.466199 4.130165 6 6 0 2.207857 -1.479765 5.603097 7 6 0 3.510119 -1.446194 5.982551 8 6 0 3.997018 -1.431458 7.343897 9 6 0 5.292127 -1.393369 7.753870 10 6 0 6.497402 -1.356967 6.898039 11 6 0 7.826789 -1.321042 7.641775 12 1 0 8.647902 -1.295069 6.923024 13 1 0 7.881941 -0.439428 8.293227 14 1 0 7.932655 -2.202439 8.287243 15 8 0 6.471492 -1.354906 5.671263 16 1 0 5.481297 -1.388504 8.825723 17 1 0 3.250545 -1.453205 8.136289 18 1 0 4.275048 -1.428147 5.213496 19 6 0 1.029902 -1.522890 6.542616 20 1 0 1.308327 -1.531273 7.598154 21 1 0 0.368145 -0.661862 6.381417 22 1 0 0.424025 -2.418443 6.347609 23 1 0 1.116254 -2.243382 3.914818 24 1 0 2.756100 -1.711474 3.543130 25 1 0 2.037823 0.673822 3.880581 26 1 0 0.389733 0.144056 4.184317 27 1 0 1.962742 -0.242080 1.549224 28 6 0 -1.452365 0.204346 2.132411 29 1 0 -1.414999 0.213422 3.224206 30 1 0 -1.911164 1.147831 1.804999 31 1 0 -2.140975 -0.595758 1.826900 32 1 0 0.863777 -0.154608 -0.452252 33 1 0 -0.773925 -0.836861 -0.386900 34 1 0 -0.557123 0.909049 -0.433641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510895 0.000000 3 C 2.480385 1.342225 0.000000 4 C 3.930502 2.568236 1.504989 0.000000 5 C 4.831589 3.612733 2.534278 1.554150 0.000000 6 C 6.267888 4.952129 3.891110 2.567305 1.512717 7 C 7.169426 5.950034 4.743640 3.491954 2.478542 8 C 8.564641 7.294544 6.113909 4.774022 3.857628 9 C 9.583074 8.388423 7.141045 5.878776 4.989208 10 C 9.679318 8.644168 7.327643 6.262410 5.398734 11 C 11.128532 10.126182 8.800541 7.753640 6.921965 12 H 11.270416 10.384218 9.043984 8.136342 7.338787 13 H 11.559426 10.501460 9.187929 8.069791 7.389674 14 H 11.786658 10.757695 9.450886 8.368020 7.393125 15 O 8.823909 7.912046 6.577117 5.695507 4.860164 16 H 10.570422 9.328132 8.110823 6.787862 5.928148 17 H 8.950362 7.591065 6.517076 5.088390 4.239477 18 H 6.990176 5.927511 4.634805 3.617561 2.644001 19 C 6.836688 5.405672 4.617216 3.247959 2.553033 20 H 7.903726 6.460965 5.638712 4.213671 3.512744 21 H 6.457434 4.964665 4.325321 2.955471 2.819770 22 H 6.831400 5.462880 4.835685 3.673065 2.809954 23 H 4.693246 3.534181 2.772901 2.164999 1.099421 24 H 4.893327 3.922204 2.720021 2.168775 1.096152 25 H 4.521905 3.277572 2.137413 1.099434 2.161568 26 H 4.244289 2.745781 2.158412 1.094523 2.183522 27 H 2.631308 2.081125 1.091870 2.190567 2.858247 28 C 2.537397 1.509575 2.531339 3.152018 4.216223 29 H 3.499547 2.187851 2.717569 2.766079 3.793452 30 H 2.804583 2.158036 3.243202 3.903429 5.146595 31 H 2.790180 2.156826 3.253647 3.919020 4.700884 32 H 1.094474 2.171788 2.607996 4.109277 4.870135 33 H 1.099299 2.165185 3.212508 4.583399 5.268379 34 H 1.099282 2.165258 3.211094 4.585243 5.685897 6 7 8 9 10 6 C 0.000000 7 C 1.356834 0.000000 8 C 2.496761 1.445874 0.000000 9 C 3.761118 2.513148 1.358983 0.000000 10 C 4.482427 3.125690 2.540916 1.478668 0.000000 11 C 5.979448 4.626265 3.842924 2.538170 1.523715 12 H 6.576511 5.225336 4.671879 3.458495 2.151536 13 H 6.365087 5.046349 4.120434 2.812125 2.169189 14 H 6.363978 5.044040 4.119897 2.812734 2.169024 15 O 4.266008 2.979088 2.987739 2.393665 1.227050 16 H 4.594459 3.460129 2.097793 1.088429 2.179319 17 H 2.739519 2.169335 1.088844 2.077951 3.476292 18 H 2.104218 1.084845 2.148469 2.736633 2.789553 19 C 1.507360 2.543822 3.074767 4.432885 5.481552 20 H 2.189077 2.732269 2.702530 3.989226 5.238992 21 H 2.158538 3.262862 3.832410 5.163751 6.190142 22 H 2.148830 3.256149 3.838360 5.169793 6.189960 23 H 2.150580 3.262149 4.551550 5.735744 6.216276 24 H 2.144231 2.567040 4.008007 4.925744 5.037701 25 H 2.762953 3.328724 4.501690 5.464993 5.754737 26 H 2.820515 3.936922 5.047544 6.256106 6.849889 27 H 4.245684 4.847541 6.255488 7.134977 7.100417 28 C 5.317812 6.494160 7.715648 8.924219 9.399346 29 H 4.653073 5.883841 6.997673 8.251374 8.863930 30 H 6.188387 7.319236 8.499338 9.681640 10.144804 31 H 5.826961 7.065942 8.295216 9.540239 10.045767 32 H 6.342700 7.076582 8.498676 9.406660 9.338639 33 H 6.721935 7.700274 9.103882 10.167538 10.305971 34 H 7.056469 7.953436 9.311728 10.322315 10.423755 11 12 13 14 15 11 C 0.000000 12 H 1.091560 0.000000 13 H 1.097576 1.787812 0.000000 14 H 1.097587 1.787733 1.763750 0.000000 15 O 2.391839 2.511423 3.114829 3.113946 0.000000 16 H 2.628235 3.695454 2.635790 2.638486 3.306392 17 H 4.604783 5.534300 4.743649 4.744080 4.057156 18 H 4.303821 4.697025 4.844790 4.839993 2.244834 19 C 6.888147 7.630893 7.154647 7.152168 5.513472 20 H 6.521997 7.374344 6.699825 6.693805 5.513826 21 H 7.593049 8.321578 7.756393 7.951563 6.183484 22 H 7.594739 8.320169 7.957540 7.758115 6.177411 23 H 7.731248 8.165434 8.258283 8.098339 5.705529 24 H 6.531709 6.805175 7.103223 7.038777 4.296537 25 H 7.185972 7.538311 7.407057 7.901936 5.194199 26 H 8.331287 8.818671 8.564858 8.901445 6.437833 27 H 8.524693 8.641636 8.975380 9.213239 6.209542 28 C 10.898744 11.278902 11.202651 11.478379 8.817157 29 H 10.357613 10.826762 10.609161 10.901806 8.405027 30 H 11.618563 11.985650 11.854173 12.253349 9.564550 31 H 11.562661 11.952380 11.928817 12.074580 9.462031 32 H 10.740456 10.783689 11.216914 11.425473 8.389555 33 H 11.775667 11.933808 12.264852 12.365682 9.458635 34 H 11.852242 11.987958 12.214517 12.562305 9.581064 16 17 18 19 20 16 H 0.000000 17 H 2.335757 0.000000 18 H 3.808515 3.097250 0.000000 19 C 5.004553 2.734210 3.508063 0.000000 20 H 4.352124 2.016902 3.807711 1.091673 0.000000 21 H 5.713751 3.466126 4.149111 1.097850 1.766427 22 H 5.725191 3.481418 4.134885 1.098694 1.770006 23 H 6.625813 4.795873 3.511289 2.726150 3.756455 24 H 5.952881 4.626910 2.275435 3.465868 4.309494 25 H 6.369076 4.909786 3.346657 3.595536 4.383487 26 H 7.058004 5.133574 4.315867 2.958057 3.912138 27 H 8.163452 6.820168 4.492261 5.238762 6.219310 28 C 9.767972 7.804576 6.705325 5.347421 6.364601 29 H 9.027849 6.976640 6.247293 4.472602 5.439842 30 H 10.505809 8.572856 7.518160 6.182850 7.148661 31 H 10.378391 8.343386 7.302552 5.757778 6.788243 32 H 10.436705 9.008111 6.734937 7.129374 8.179356 33 H 11.149194 9.445687 7.563477 7.193235 8.281248 34 H 11.290575 9.670692 7.791183 7.556530 8.599116 21 22 23 24 25 21 H 0.000000 22 H 1.757794 0.000000 23 H 3.024068 2.535410 0.000000 24 H 3.854852 3.715303 1.763568 0.000000 25 H 3.290297 4.272314 3.059500 2.513848 0.000000 26 H 2.340346 3.353716 2.510045 3.074704 1.757586 27 H 5.105785 5.488961 3.212130 2.600806 2.505941 28 C 4.703045 5.307331 3.970662 4.834426 3.931656 29 H 3.730109 4.479327 3.594451 4.604889 3.544683 30 H 5.423453 6.229504 5.011679 5.742828 4.486337 31 H 5.200354 5.508014 4.205188 5.307693 4.826157 32 H 6.870371 7.180281 4.847476 4.686981 4.564879 33 H 6.866227 7.020691 4.904677 5.354545 5.329116 34 H 7.054708 7.617100 5.625576 5.801663 5.039999 26 27 28 29 30 26 H 0.000000 27 H 3.093084 0.000000 28 C 2.758130 3.493188 0.000000 29 H 2.045405 3.797654 1.092472 0.000000 30 H 3.458734 4.123641 1.099026 1.770155 0.000000 31 H 3.536838 4.128279 1.098948 1.770389 1.758806 32 H 4.670298 2.285013 3.489103 4.341038 3.806813 33 H 4.817916 3.404656 2.809149 3.814991 3.168081 34 H 4.775697 3.406842 2.807612 3.820954 2.627157 31 32 33 34 31 H 0.000000 32 H 3.797062 0.000000 33 H 2.613019 1.775332 0.000000 34 H 3.143737 1.775012 1.759940 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 -5.362192 -1.695836 0.250931 2 6 0 -4.367183 -0.624957 -0.131138 3 6 0 -3.052642 -0.893737 -0.167306 4 6 0 -1.912051 0.025835 -0.511446 5 6 0 -0.959868 0.244418 0.697253 6 6 0 0.251364 1.089841 0.370927 7 6 0 1.464350 0.494816 0.245992 8 6 0 2.705559 1.159522 -0.082825 9 6 0 3.932219 0.590700 -0.219135 10 6 0 4.274054 -0.839398 -0.062833 11 6 0 5.742343 -1.187719 -0.273803 12 1 0 5.887349 -2.260959 -0.137306 13 1 0 6.067460 -0.899224 -1.281643 14 1 0 6.375572 -0.639355 0.435432 15 8 0 3.461629 -1.715387 0.216918 16 1 0 4.765438 1.244257 -0.470704 17 1 0 2.663249 2.236038 -0.240635 18 1 0 1.536105 -0.576355 0.401974 19 6 0 -0.014934 2.563826 0.201847 20 1 0 0.876489 3.148425 -0.033434 21 1 0 -0.747402 2.740822 -0.596551 22 1 0 -0.454409 2.975920 1.120634 23 1 0 -1.536495 0.715646 1.506062 24 1 0 -0.634145 -0.734649 1.067227 25 1 0 -1.323585 -0.414749 -1.328971 26 1 0 -2.276340 0.991208 -0.876588 27 1 0 -2.743822 -1.906859 0.098010 28 6 0 -4.988008 0.711933 -0.456896 29 1 0 -4.255978 1.480185 -0.716542 30 1 0 -5.689059 0.619131 -1.298189 31 1 0 -5.575544 1.082458 0.394691 32 1 0 -4.871887 -2.647933 0.476733 33 1 0 -5.947217 -1.396610 1.132218 34 1 0 -6.086866 -1.869762 -0.557165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4931046 0.2005278 0.1808479 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 809.3663020024 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= 1.51D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513764/Gau-14317.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000386 -0.000011 -0.000041 Ang= -0.04 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) = -582.617218455 A.U. after 9 cycles NFock= 9 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 0.000002669 0.000006745 0.000000696 2 6 0.000000360 -0.000000173 -0.000011583 3 6 0.000003768 -0.000008934 0.000004171 4 6 0.000002991 0.000033106 -0.000016130 5 6 0.000014623 -0.000057960 0.000016680 6 6 -0.000034521 0.000006985 -0.000018351 7 6 0.000040675 0.000032495 0.000035566 8 6 0.000012071 -0.000002510 -0.000061106 9 6 -0.000022921 0.000003791 0.000048981 10 6 0.000032450 -0.000005418 -0.000080518 11 6 -0.000010016 -0.000002407 -0.000002701 12 1 0.000005004 0.000000254 0.000005512 13 1 0.000000723 0.000000348 0.000002447 14 1 -0.000000404 0.000002413 0.000003185 15 8 -0.000020514 0.000002659 0.000054812 16 1 -0.000000907 0.000002611 -0.000017588 17 1 -0.000011904 -0.000004300 0.000009105 18 1 0.000004090 -0.000008518 0.000006845 19 6 -0.000015605 -0.000015860 0.000011839 20 1 0.000002507 -0.000008978 -0.000003004 21 1 0.000004592 0.000009001 0.000006221 22 1 -0.000001907 0.000013138 -0.000007185 23 1 -0.000000980 0.000013265 -0.000003247 24 1 -0.000003101 0.000000969 -0.000001271 25 1 0.000000655 -0.000011166 0.000006323 26 1 -0.000000964 -0.000002101 0.000007720 27 1 -0.000001498 0.000005234 -0.000002029 28 6 -0.000001652 -0.000001838 0.000004340 29 1 0.000001877 0.000005719 -0.000002114 30 1 -0.000001237 -0.000005640 -0.000003048 31 1 -0.000001331 -0.000002559 0.000004150 32 1 -0.000000681 -0.000002062 0.000001122 33 1 0.000000182 0.000001848 0.000000348 34 1 0.000000906 -0.000000157 -0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080518 RMS 0.000017569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054035 RMS 0.000009585 Search for a local minimum. Step number 14 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 6 7 8 9 10 11 12 13 14 DE= -3.92D-07 DEPred=-1.39D-07 R= 2.82D+00 Trust test= 2.82D+00 RLast= 2.14D-02 DXMaxT set to 4.28D-01 ITU= 0 0 0 0 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00035 0.00129 0.00238 0.00408 0.00526 Eigenvalues --- 0.00629 0.00648 0.00914 0.01270 0.01389 Eigenvalues --- 0.01473 0.01595 0.01863 0.02085 0.02232 Eigenvalues --- 0.02706 0.02730 0.02853 0.03757 0.04006 Eigenvalues --- 0.04136 0.05388 0.05465 0.06783 0.06825 Eigenvalues --- 0.06981 0.07174 0.07255 0.07281 0.07286 Eigenvalues --- 0.07329 0.09315 0.09565 0.12786 0.12937 Eigenvalues --- 0.14818 0.15854 0.15991 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16008 Eigenvalues --- 0.16067 0.16083 0.16126 0.16190 0.16450 Eigenvalues --- 0.17126 0.20570 0.21317 0.21911 0.22227 Eigenvalues --- 0.22943 0.24215 0.24977 0.25011 0.25653 Eigenvalues --- 0.26010 0.26927 0.29110 0.29906 0.31306 Eigenvalues --- 0.31327 0.31457 0.31493 0.31890 0.32509 Eigenvalues --- 0.33393 0.33703 0.33721 0.33726 0.33743 Eigenvalues --- 0.33759 0.33783 0.33886 0.33916 0.33944 Eigenvalues --- 0.33954 0.34047 0.34269 0.34299 0.34529 Eigenvalues --- 0.34580 0.34612 0.34872 0.35441 0.36043 Eigenvalues --- 0.39179 0.42945 0.54167 0.56752 0.63397 Eigenvalues --- 1.01609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.99556963D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.55384 -2.00000 0.44616 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00689331 RMS(Int)= 0.00002468 Iteration 2 RMS(Cart)= 0.00002835 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85518 -0.00000 0.00001 -0.00001 0.00000 2.85518 R2 2.06826 -0.00000 0.00000 0.00000 0.00000 2.06826 R3 2.07737 -0.00000 0.00001 -0.00001 0.00000 2.07737 R4 2.07734 -0.00000 -0.00000 0.00000 0.00000 2.07734 R5 2.53644 0.00000 -0.00001 0.00001 -0.00000 2.53644 R6 2.85268 0.00000 -0.00001 0.00001 -0.00000 2.85268 R7 2.84402 0.00000 0.00005 -0.00001 0.00004 2.84406 R8 2.06333 -0.00000 -0.00000 -0.00000 -0.00000 2.06333 R9 2.93692 0.00002 -0.00014 0.00003 -0.00011 2.93681 R10 2.07763 -0.00001 0.00001 0.00001 0.00002 2.07765 R11 2.06835 0.00000 -0.00001 -0.00002 -0.00003 2.06832 R12 2.85862 -0.00001 0.00010 -0.00003 0.00007 2.85869 R13 2.07761 -0.00001 0.00003 0.00002 0.00004 2.07765 R14 2.07143 -0.00000 0.00001 -0.00001 -0.00000 2.07143 R15 2.56404 0.00003 -0.00006 0.00003 -0.00004 2.56401 R16 2.84850 0.00001 -0.00002 0.00002 0.00000 2.84850 R17 2.73231 -0.00004 0.00013 -0.00003 0.00011 2.73241 R18 2.05006 -0.00000 -0.00003 0.00002 -0.00001 2.05005 R19 2.56811 -0.00001 0.00009 -0.00006 0.00004 2.56814 R20 2.05762 0.00001 -0.00003 0.00001 -0.00002 2.05759 R21 2.79428 0.00002 -0.00004 -0.00004 -0.00008 2.79420 R22 2.05683 -0.00002 0.00003 -0.00000 0.00003 2.05686 R23 2.87940 0.00000 -0.00009 0.00001 -0.00008 2.87932 R24 2.31879 -0.00005 0.00015 -0.00005 0.00011 2.31890 R25 2.06275 0.00000 -0.00002 0.00001 -0.00001 2.06274 R26 2.07412 0.00000 0.00002 -0.00000 0.00001 2.07413 R27 2.07414 -0.00000 0.00001 -0.00000 0.00001 2.07415 R28 2.06296 -0.00000 0.00001 -0.00001 0.00001 2.06297 R29 2.07464 0.00000 0.00009 0.00001 0.00010 2.07474 R30 2.07623 -0.00001 -0.00007 -0.00003 -0.00009 2.07614 R31 2.06447 -0.00000 0.00001 -0.00001 0.00000 2.06448 R32 2.07686 -0.00000 0.00000 0.00000 0.00000 2.07686 R33 2.07671 0.00000 0.00000 -0.00000 0.00000 2.07671 A1 1.95381 -0.00000 -0.00000 -0.00000 -0.00000 1.95381 A2 1.93935 -0.00000 0.00000 -0.00003 -0.00002 1.93933 A3 1.93948 0.00000 -0.00001 0.00003 0.00001 1.93949 A4 1.88578 0.00000 -0.00000 -0.00000 -0.00000 1.88578 A5 1.88530 0.00000 0.00001 0.00000 0.00001 1.88531 A6 1.85622 -0.00000 0.00001 -0.00000 0.00000 1.85623 A7 2.10581 0.00000 0.00000 -0.00001 -0.00001 2.10581 A8 1.99481 0.00001 0.00000 -0.00001 -0.00000 1.99481 A9 2.18255 -0.00001 -0.00001 0.00002 0.00001 2.18256 A10 2.24727 -0.00001 -0.00005 0.00002 -0.00003 2.24724 A11 2.04459 0.00000 0.00004 -0.00002 0.00002 2.04461 A12 1.99123 0.00001 0.00000 -0.00000 0.00000 1.99124 A13 1.95242 0.00001 0.00001 -0.00002 -0.00001 1.95241 A14 1.90797 0.00000 -0.00013 0.00002 -0.00011 1.90786 A15 1.94224 0.00000 -0.00006 0.00001 -0.00005 1.94219 A16 1.88256 -0.00001 0.00011 -0.00001 0.00011 1.88267 A17 1.91699 -0.00001 0.00005 -0.00002 0.00003 1.91702 A18 1.85827 0.00000 0.00002 0.00002 0.00004 1.85831 A19 1.98384 -0.00003 0.00026 0.00007 0.00032 1.98416 A20 1.88714 0.00000 -0.00003 -0.00005 -0.00009 1.88705 A21 1.89540 0.00000 0.00013 -0.00000 0.00013 1.89553 A22 1.91677 0.00001 -0.00021 0.00001 -0.00019 1.91657 A23 1.91141 0.00001 -0.00009 -0.00002 -0.00011 1.91129 A24 1.86542 -0.00000 -0.00007 -0.00001 -0.00008 1.86534 A25 2.08356 -0.00001 0.00002 -0.00002 -0.00001 2.08355 A26 2.01445 0.00001 0.00005 0.00007 0.00011 2.01457 A27 2.18516 0.00000 -0.00007 -0.00005 -0.00011 2.18504 A28 2.19786 0.00000 -0.00010 0.00009 -0.00001 2.19785 A29 2.07020 0.00001 0.00007 -0.00003 0.00004 2.07024 A30 2.01512 -0.00001 0.00003 -0.00006 -0.00002 2.01510 A31 2.22087 -0.00001 0.00025 -0.00032 -0.00007 2.22080 A32 2.04219 0.00000 -0.00006 0.00017 0.00011 2.04230 A33 2.02013 0.00001 -0.00019 0.00015 -0.00004 2.02008 A34 2.21790 -0.00003 0.00022 -0.00040 -0.00018 2.21772 A35 2.05199 0.00002 -0.00011 0.00020 0.00009 2.05208 A36 2.01329 0.00001 -0.00010 0.00020 0.00009 2.01338 A37 2.01443 -0.00001 0.00020 0.00002 0.00023 2.01466 A38 2.16698 -0.00002 0.00011 -0.00018 -0.00007 2.16690 A39 2.10178 0.00003 -0.00031 0.00016 -0.00016 2.10162 A40 1.91289 0.00001 -0.00021 0.00007 -0.00014 1.91275 A41 1.93103 -0.00000 0.00010 -0.00003 0.00006 1.93109 A42 1.93079 -0.00000 0.00010 -0.00003 0.00007 1.93085 A43 1.91124 -0.00000 0.00004 -0.00001 0.00003 1.91128 A44 1.91111 -0.00000 0.00004 -0.00001 0.00003 1.91114 A45 1.86621 -0.00000 -0.00006 0.00001 -0.00005 1.86616 A46 1.98621 -0.00000 -0.00009 -0.00005 -0.00013 1.98607 A47 1.93595 -0.00000 -0.00007 0.00003 -0.00003 1.93592 A48 1.92158 0.00000 0.00020 0.00001 0.00021 1.92179 A49 1.87730 0.00000 -0.00014 -0.00003 -0.00017 1.87714 A50 1.88178 0.00000 0.00006 0.00000 0.00006 1.88185 A51 1.85544 0.00000 0.00004 0.00003 0.00007 1.85551 A52 1.98067 -0.00000 0.00001 0.00001 0.00002 1.98070 A53 1.93130 0.00000 -0.00001 0.00001 0.00000 1.93130 A54 1.92970 0.00000 -0.00001 -0.00001 -0.00002 1.92967 A55 1.88060 -0.00000 0.00003 -0.00000 0.00002 1.88062 A56 1.88106 -0.00000 -0.00002 0.00000 -0.00002 1.88104 A57 1.85524 -0.00000 0.00000 -0.00001 -0.00001 1.85523 D1 0.00207 0.00000 -0.00029 0.00010 -0.00019 0.00189 D2 3.13943 0.00000 -0.00018 -0.00007 -0.00025 3.13918 D3 2.11230 0.00000 -0.00029 0.00008 -0.00021 2.11210 D4 -1.03352 0.00000 -0.00018 -0.00009 -0.00027 -1.03379 D5 -2.10763 0.00000 -0.00029 0.00008 -0.00021 -2.10784 D6 1.02973 0.00000 -0.00018 -0.00009 -0.00027 1.02946 D7 -3.13496 -0.00000 0.00026 -0.00017 0.00009 -3.13487 D8 -0.00929 -0.00000 0.00003 -0.00008 -0.00005 -0.00934 D9 0.01134 -0.00000 0.00014 0.00002 0.00016 0.01151 D10 3.13702 -0.00000 -0.00009 0.00011 0.00002 3.13703 D11 3.12633 0.00001 -0.00016 0.00031 0.00015 3.12648 D12 -1.04034 0.00000 -0.00012 0.00032 0.00020 -1.04014 D13 1.01040 0.00000 -0.00014 0.00032 0.00018 1.01058 D14 -0.01971 0.00001 -0.00005 0.00014 0.00008 -0.01962 D15 2.09681 0.00000 -0.00001 0.00015 0.00013 2.09694 D16 -2.13564 0.00001 -0.00003 0.00014 0.00011 -2.13553 D17 2.02537 -0.00000 -0.00165 -0.00013 -0.00178 2.02359 D18 -2.17388 -0.00001 -0.00159 -0.00014 -0.00172 -2.17560 D19 -0.12623 0.00000 -0.00167 -0.00009 -0.00177 -0.12799 D20 -1.10070 -0.00000 -0.00142 -0.00022 -0.00164 -1.10234 D21 0.98323 -0.00001 -0.00136 -0.00022 -0.00158 0.98165 D22 3.03088 0.00000 -0.00144 -0.00018 -0.00162 3.02926 D23 3.07531 0.00000 -0.00097 -0.00057 -0.00153 3.07378 D24 -1.07490 0.00000 -0.00108 -0.00055 -0.00163 -1.07652 D25 0.94319 0.00000 -0.00111 -0.00058 -0.00170 0.94150 D26 0.97647 -0.00001 -0.00088 -0.00058 -0.00146 0.97501 D27 3.10945 -0.00000 -0.00100 -0.00056 -0.00156 3.10789 D28 -1.15565 -0.00000 -0.00103 -0.00059 -0.00163 -1.15728 D29 -1.04207 0.00000 -0.00100 -0.00059 -0.00159 -1.04366 D30 1.09091 0.00000 -0.00112 -0.00056 -0.00169 1.08922 D31 3.10900 0.00000 -0.00115 -0.00060 -0.00175 3.10724 D32 -1.84682 0.00001 -0.00393 -0.00164 -0.00556 -1.85238 D33 1.28875 0.00000 -0.00449 -0.00168 -0.00616 1.28258 D34 2.31986 0.00001 -0.00391 -0.00162 -0.00553 2.31433 D35 -0.82776 0.00001 -0.00447 -0.00166 -0.00613 -0.83390 D36 0.27642 -0.00000 -0.00365 -0.00161 -0.00526 0.27116 D37 -2.87120 -0.00000 -0.00421 -0.00165 -0.00586 -2.87706 D38 3.12271 -0.00000 0.00025 -0.00001 0.00024 3.12295 D39 -0.01878 -0.00000 0.00037 0.00007 0.00043 -0.01834 D40 -0.01222 -0.00000 0.00087 0.00003 0.00090 -0.01132 D41 3.12948 -0.00000 0.00099 0.00011 0.00110 3.13058 D42 -3.14103 -0.00001 -0.00812 -0.00331 -0.01143 3.13072 D43 -1.02142 -0.00001 -0.00841 -0.00336 -0.01177 -1.03319 D44 1.02739 -0.00001 -0.00828 -0.00329 -0.01157 1.01582 D45 -0.00587 -0.00001 -0.00872 -0.00335 -0.01207 -0.01795 D46 2.11374 -0.00001 -0.00901 -0.00340 -0.01241 2.10133 D47 -2.12063 -0.00001 -0.00888 -0.00334 -0.01221 -2.13285 D48 -3.13730 0.00000 0.00100 0.00030 0.00130 -3.13600 D49 0.00445 0.00000 0.00096 0.00024 0.00120 0.00564 D50 0.00418 0.00001 0.00089 0.00022 0.00111 0.00530 D51 -3.13725 0.00000 0.00085 0.00016 0.00101 -3.13624 D52 0.00117 -0.00000 0.00028 -0.00002 0.00026 0.00143 D53 -3.14051 -0.00000 0.00021 0.00000 0.00021 -3.14029 D54 -3.14057 -0.00000 0.00032 0.00004 0.00036 -3.14022 D55 0.00093 -0.00000 0.00025 0.00006 0.00031 0.00125 D56 -3.13947 -0.00000 -0.00018 0.00011 -0.00007 -3.13954 D57 0.00185 0.00000 0.00002 -0.00010 -0.00009 0.00177 D58 0.00221 -0.00000 -0.00011 0.00009 -0.00003 0.00218 D59 -3.13966 0.00000 0.00008 -0.00013 -0.00004 -3.13970 D60 -3.14078 0.00000 0.00018 -0.00009 0.00009 -3.14069 D61 -1.03144 0.00000 0.00016 -0.00007 0.00009 -1.03135 D62 1.03339 -0.00000 0.00021 -0.00010 0.00011 1.03350 D63 0.00107 -0.00000 -0.00000 0.00011 0.00011 0.00118 D64 2.11041 0.00000 -0.00003 0.00013 0.00010 2.11051 D65 -2.10795 -0.00000 0.00002 0.00010 0.00012 -2.10782 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.029815 0.001800 NO RMS Displacement 0.006892 0.001200 NO Predicted change in Energy=-2.225437D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132839 -0.018911 -0.024919 2 6 0 -0.102040 0.015241 1.485278 3 6 0 1.058590 -0.103329 2.148938 4 6 0 1.298750 -0.102116 3.634662 5 6 0 1.864251 -1.462051 4.130641 6 6 0 2.208603 -1.476073 5.603614 7 6 0 3.510922 -1.445522 5.983052 8 6 0 3.997866 -1.431890 7.344453 9 6 0 5.293066 -1.395394 7.754346 10 6 0 6.498113 -1.359662 6.898238 11 6 0 7.827865 -1.325482 7.641315 12 1 0 8.648537 -1.299792 6.922060 13 1 0 7.884232 -0.444372 8.293352 14 1 0 7.933299 -2.207402 8.286148 15 8 0 6.471787 -1.356858 5.671416 16 1 0 5.482429 -1.391388 8.826183 17 1 0 3.251470 -1.453048 8.136916 18 1 0 4.275907 -1.429082 5.214022 19 6 0 1.030634 -1.515330 6.543286 20 1 0 1.309509 -1.535545 7.598548 21 1 0 0.377719 -0.646085 6.389963 22 1 0 0.415470 -2.402841 6.341003 23 1 0 1.119360 -2.241324 3.914668 24 1 0 2.757639 -1.704343 3.543528 25 1 0 2.031285 0.678929 3.883943 26 1 0 0.384662 0.142786 4.184584 27 1 0 1.963213 -0.232746 1.551374 28 6 0 -1.455060 0.194867 2.130171 29 1 0 -1.419352 0.202683 3.222034 30 1 0 -1.918402 1.136323 1.803308 31 1 0 -2.138949 -0.608491 1.822601 32 1 0 0.866752 -0.147903 -0.451598 33 1 0 -0.767268 -0.839240 -0.389636 34 1 0 -0.560006 0.907907 -0.433527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510897 0.000000 3 C 2.480380 1.342225 0.000000 4 C 3.930509 2.568236 1.505009 0.000000 5 C 4.831118 3.612013 2.534238 1.554095 0.000000 6 C 6.267858 4.952149 3.891238 2.567559 1.512753 7 C 7.169932 5.951243 4.745086 3.494765 2.478553 8 C 8.565446 7.296119 6.115373 4.776617 3.857694 9 C 9.583951 8.390368 7.142886 5.882085 4.989234 10 C 9.679733 8.645953 7.329572 6.266237 5.398402 11 C 11.128840 10.128066 8.802439 7.757527 6.921572 12 H 11.270037 10.385592 9.045524 8.140072 7.337907 13 H 11.560627 10.504364 9.190186 8.073977 7.389452 14 H 11.786684 10.759120 9.452730 8.371726 7.393046 15 O 8.823799 7.913382 6.578897 5.699391 4.859469 16 H 10.571516 9.330262 8.112648 6.790971 5.928265 17 H 8.951304 7.592509 6.518154 5.090032 4.239657 18 H 6.990860 5.929251 4.637185 3.621972 2.644028 19 C 6.836246 5.404539 4.615715 3.244866 2.553157 20 H 7.905554 6.462931 5.640253 4.215119 3.512765 21 H 6.465657 4.972269 4.329487 2.955653 2.824910 22 H 6.819730 5.449129 4.824393 3.660301 2.805308 23 H 4.693343 3.533531 2.773539 2.164901 1.099443 24 H 4.891764 3.920602 2.719354 2.168822 1.096152 25 H 4.522125 3.277980 2.137359 1.099446 2.161610 26 H 4.244275 2.745797 2.158381 1.094509 2.183483 27 H 2.631322 2.081138 1.091867 2.190585 2.858952 28 C 2.537397 1.509575 2.531346 3.152010 4.214865 29 H 3.499560 2.187868 2.717605 2.766089 3.791960 30 H 2.804499 2.158041 3.243252 3.903544 5.145531 31 H 2.790235 2.156809 3.253605 3.918898 4.699067 32 H 1.094476 2.171788 2.607983 4.109287 4.870206 33 H 1.099299 2.165172 3.212427 4.583313 5.267419 34 H 1.099283 2.165270 3.211164 4.585332 5.685538 6 7 8 9 10 6 C 0.000000 7 C 1.356814 0.000000 8 C 2.496785 1.445930 0.000000 9 C 3.761127 2.513172 1.359003 0.000000 10 C 4.482131 3.125419 2.540779 1.478626 0.000000 11 C 5.979215 4.626039 3.842960 2.538280 1.523671 12 H 6.575875 5.224754 4.671681 3.458471 2.151389 13 H 6.364894 5.046348 4.120612 2.812315 2.169200 14 H 6.364196 5.044020 4.120176 2.813006 2.169037 15 O 4.265390 2.978539 2.987468 2.393630 1.227107 16 H 4.594570 3.460227 2.097879 1.088444 2.179356 17 H 2.739657 2.169448 1.088831 2.077932 3.476167 18 H 2.104219 1.084840 2.148499 2.736603 2.789194 19 C 1.507361 2.543731 3.074621 4.432762 5.481199 20 H 2.188988 2.732060 2.702327 3.989065 5.238604 21 H 2.158555 3.259086 3.825442 5.155933 6.182779 22 H 2.148945 3.259818 3.844895 5.177203 6.196553 23 H 2.150487 3.260534 4.550209 5.733982 6.213694 24 H 2.144179 2.566263 4.007422 4.924920 5.036272 25 H 2.762742 3.332998 4.505344 5.470106 5.761456 26 H 2.821544 3.940902 5.051694 6.261121 6.855330 27 H 4.245789 4.848299 6.255999 7.135583 7.101001 28 C 5.317826 6.495887 7.718127 8.927345 9.402339 29 H 4.653193 5.886205 7.000887 8.255439 8.868013 30 H 6.188627 7.322141 8.503072 9.686574 10.150171 31 H 5.826660 7.066189 8.296345 9.541471 10.046153 32 H 6.342727 7.076734 8.498877 9.406700 9.338130 33 H 6.721637 7.699458 9.103509 10.166681 10.303869 34 H 7.056601 7.955096 9.313743 10.324965 10.426585 11 12 13 14 15 11 C 0.000000 12 H 1.091554 0.000000 13 H 1.097582 1.787834 0.000000 14 H 1.097593 1.787752 1.763728 0.000000 15 O 2.391742 2.511097 3.114832 3.113883 0.000000 16 H 2.628559 3.695716 2.636172 2.638993 3.306445 17 H 4.604920 5.534230 4.743879 4.744560 4.056893 18 H 4.303358 4.696169 4.844785 4.839449 2.244174 19 C 6.887965 7.630359 7.154124 7.152854 5.512841 20 H 6.521879 7.373910 6.700776 6.693189 5.513155 21 H 7.584994 8.313657 7.746697 7.944811 6.177311 22 H 7.602309 8.326928 7.964275 7.767853 6.182345 23 H 7.728564 8.162070 8.256235 8.095725 5.702361 24 H 6.530129 6.803001 7.101431 7.037968 4.294596 25 H 7.192763 7.545430 7.413615 7.908483 5.201687 26 H 8.337030 8.824196 8.571481 8.906635 6.443034 27 H 8.524999 8.641552 8.975385 9.214033 6.210123 28 C 10.902149 11.281794 11.207846 11.480778 8.819477 29 H 10.362256 10.830975 10.615726 10.905314 8.408432 30 H 11.624651 11.991517 11.862163 12.258211 9.569404 31 H 11.563256 11.952081 11.931543 12.074111 9.461406 32 H 10.739601 10.782108 11.216376 11.424791 8.388641 33 H 11.773229 11.930231 12.263714 12.362888 9.455592 34 H 11.855271 11.990656 12.218520 12.564796 9.583611 16 17 18 19 20 16 H 0.000000 17 H 2.335824 0.000000 18 H 3.808520 3.097314 0.000000 19 C 5.004544 2.734163 3.508016 0.000000 20 H 4.352141 2.016893 3.807468 1.091677 0.000000 21 H 5.705148 3.458537 4.146298 1.097904 1.766366 22 H 5.733518 3.488596 4.137785 1.098645 1.770008 23 H 6.624330 4.795273 3.508824 2.728474 3.755696 24 H 5.952216 4.626687 2.274084 3.466529 4.309149 25 H 6.373567 4.911411 3.354273 3.590012 4.384421 26 H 7.062957 5.136750 4.321146 2.954675 3.915008 27 H 8.163957 6.820419 4.493859 5.237740 6.220364 28 C 9.771466 7.806922 6.707558 5.345936 6.367128 29 H 9.032283 6.979548 6.250332 4.470427 5.442610 30 H 10.511061 8.575955 7.522216 6.180248 7.151440 31 H 10.380198 8.345086 7.302430 5.757906 6.790645 32 H 10.436856 9.008488 6.735207 7.129174 8.180858 33 H 11.148763 9.446116 7.561912 7.194093 8.283051 34 H 11.293361 9.672328 7.793739 7.555007 8.601149 21 22 23 24 25 21 H 0.000000 22 H 1.757844 0.000000 23 H 3.036759 2.531531 0.000000 24 H 3.858254 3.714771 1.763534 0.000000 25 H 3.281780 4.259731 3.059483 2.514649 0.000000 26 H 2.342234 3.336362 2.509306 3.074713 1.757613 27 H 5.108482 5.481366 3.214286 2.601036 2.505327 28 C 4.712972 5.289431 3.968262 4.832329 3.932510 29 H 3.739739 4.459069 3.591375 4.602973 3.545678 30 H 5.430152 6.209937 5.009425 5.741350 4.487570 31 H 5.214962 5.491876 4.202317 5.304625 4.826742 32 H 6.877085 7.171320 4.848764 4.686042 4.564724 33 H 6.878319 7.010366 4.904309 5.351930 5.329186 34 H 7.060752 7.603082 5.625364 5.800652 5.040611 26 27 28 29 30 26 H 0.000000 27 H 3.092999 0.000000 28 C 2.758243 3.493201 0.000000 29 H 2.045619 3.797690 1.092474 0.000000 30 H 3.458568 4.123682 1.099029 1.770174 0.000000 31 H 3.537230 4.128254 1.098949 1.770377 1.758804 32 H 4.670235 2.285021 3.489102 4.341055 3.806695 33 H 4.818175 3.404538 2.809246 3.815099 3.168117 34 H 4.775432 3.406985 2.807507 3.820856 2.626946 31 32 33 34 31 H 0.000000 32 H 3.797152 0.000000 33 H 2.613187 1.775333 0.000000 34 H 3.143666 1.775020 1.759944 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 -5.361399 -1.698327 0.248576 2 6 0 -4.367926 -0.624814 -0.130093 3 6 0 -3.053434 -0.892976 -0.172129 4 6 0 -1.914212 0.029106 -0.514171 5 6 0 -0.959681 0.242443 0.693541 6 6 0 0.251525 1.088552 0.368730 7 6 0 1.465055 0.494263 0.245804 8 6 0 2.706419 1.159731 -0.081124 9 6 0 3.933381 0.591354 -0.216763 10 6 0 4.275107 -0.838869 -0.061775 11 6 0 5.743525 -1.187199 -0.271506 12 1 0 5.888025 -2.260644 -0.136130 13 1 0 6.069898 -0.897563 -1.278619 14 1 0 6.376117 -0.639861 0.439099 15 8 0 3.462324 -1.715200 0.216108 16 1 0 4.766791 1.245338 -0.466649 17 1 0 2.664016 2.236364 -0.238015 18 1 0 1.537222 -0.576868 0.401841 19 6 0 -0.015427 2.562222 0.197934 20 1 0 0.877926 3.148710 -0.025025 21 1 0 -0.737559 2.738753 -0.609998 22 1 0 -0.467751 2.972517 1.111214 23 1 0 -1.534620 0.710837 1.505222 24 1 0 -0.633788 -0.738177 1.059227 25 1 0 -1.327261 -0.407119 -1.335132 26 1 0 -2.280010 0.995963 -0.873794 27 1 0 -2.743454 -1.907595 0.086007 28 6 0 -4.990187 0.713839 -0.445713 29 1 0 -4.259244 1.483880 -0.703126 30 1 0 -5.694025 0.625914 -1.285204 31 1 0 -5.574980 1.079031 0.410056 32 1 0 -4.870110 -2.651693 0.466760 33 1 0 -5.943520 -1.404773 1.133686 34 1 0 -6.088747 -1.867365 -0.558154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4945517 0.2004677 0.1807819 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 809.3540970917 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= 1.51D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513764/Gau-14317.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000443 -0.000011 -0.000033 Ang= -0.05 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) = -582.617218841 A.U. after 9 cycles NFock= 9 Conv=0.36D-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 0.000001887 0.000002634 0.000002015 2 6 0.000004163 0.000014936 -0.000015388 3 6 0.000006037 -0.000013378 0.000013335 4 6 -0.000005625 0.000049780 -0.000030742 5 6 0.000037306 -0.000065990 0.000046053 6 6 -0.000062020 0.000006898 -0.000049651 7 6 0.000065105 0.000022259 0.000064713 8 6 0.000032286 -0.000000958 -0.000074640 9 6 -0.000044404 0.000001521 0.000045834 10 6 0.000044405 -0.000008589 -0.000173748 11 6 -0.000007872 -0.000001532 0.000020311 12 1 0.000013104 -0.000000017 0.000011217 13 1 -0.000000516 0.000000720 -0.000001963 14 1 -0.000002004 0.000001732 -0.000001509 15 8 -0.000014567 0.000003358 0.000120638 16 1 -0.000004234 0.000005409 -0.000028575 17 1 -0.000024108 -0.000003389 0.000008140 18 1 -0.000000406 -0.000007549 0.000013985 19 6 -0.000028935 -0.000000186 0.000018896 20 1 0.000003978 -0.000006588 -0.000006032 21 1 0.000002207 -0.000000747 0.000006123 22 1 0.000001931 0.000007231 -0.000004541 23 1 -0.000003857 0.000014787 -0.000004622 24 1 -0.000004199 0.000004498 -0.000000029 25 1 -0.000000328 -0.000013183 0.000008190 26 1 -0.000004050 -0.000005489 0.000009710 27 1 -0.000003697 0.000001466 -0.000003324 28 6 -0.000002528 -0.000006725 0.000004289 29 1 0.000003361 0.000006794 -0.000001873 30 1 0.000000163 -0.000006873 -0.000002405 31 1 -0.000002555 -0.000002170 0.000004993 32 1 -0.000002087 -0.000002750 0.000001296 33 1 0.000000143 0.000002650 -0.000001650 34 1 0.000001914 -0.000000560 0.000000953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173748 RMS 0.000029723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119985 RMS 0.000016841 Search for a local minimum. Step number 15 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 6 7 8 9 10 11 12 13 14 15 DE= -3.85D-07 DEPred=-2.23D-07 R= 1.73D+00 Trust test= 1.73D+00 RLast= 3.32D-02 DXMaxT set to 4.28D-01 ITU= 0 0 0 0 0 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00028 0.00120 0.00220 0.00300 0.00527 Eigenvalues --- 0.00630 0.00654 0.00914 0.01273 0.01394 Eigenvalues --- 0.01476 0.01595 0.01863 0.02085 0.02237 Eigenvalues --- 0.02704 0.02746 0.02853 0.03742 0.04005 Eigenvalues --- 0.04133 0.05383 0.05459 0.06801 0.06826 Eigenvalues --- 0.06982 0.07173 0.07247 0.07277 0.07286 Eigenvalues --- 0.07332 0.09296 0.09521 0.12789 0.12942 Eigenvalues --- 0.14709 0.15892 0.15991 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16021 Eigenvalues --- 0.16064 0.16113 0.16132 0.16193 0.16445 Eigenvalues --- 0.17467 0.20414 0.21033 0.21904 0.22236 Eigenvalues --- 0.22970 0.23676 0.24984 0.25011 0.25677 Eigenvalues --- 0.26840 0.27824 0.28477 0.30109 0.31316 Eigenvalues --- 0.31381 0.31463 0.31762 0.31944 0.32468 Eigenvalues --- 0.33529 0.33704 0.33722 0.33724 0.33744 Eigenvalues --- 0.33759 0.33781 0.33891 0.33928 0.33949 Eigenvalues --- 0.34042 0.34054 0.34269 0.34299 0.34532 Eigenvalues --- 0.34580 0.34602 0.34905 0.35421 0.36264 Eigenvalues --- 0.39305 0.43922 0.53524 0.56765 0.64282 Eigenvalues --- 1.08117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.35632328D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.99120 -2.00000 1.00880 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00370982 RMS(Int)= 0.00001021 Iteration 2 RMS(Cart)= 0.00001109 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85518 -0.00000 -0.00001 0.00000 -0.00001 2.85517 R2 2.06826 -0.00000 -0.00000 -0.00000 -0.00000 2.06826 R3 2.07737 -0.00000 -0.00000 0.00001 0.00000 2.07738 R4 2.07734 -0.00000 0.00000 -0.00001 -0.00000 2.07734 R5 2.53644 0.00000 0.00001 -0.00001 0.00000 2.53644 R6 2.85268 0.00000 0.00001 -0.00001 0.00000 2.85268 R7 2.84406 -0.00001 -0.00001 -0.00002 -0.00002 2.84403 R8 2.06333 -0.00000 -0.00000 -0.00000 -0.00001 2.06332 R9 2.93681 0.00003 0.00006 0.00003 0.00009 2.93690 R10 2.07765 -0.00001 -0.00000 -0.00001 -0.00001 2.07764 R11 2.06832 0.00001 -0.00000 0.00001 0.00001 2.06833 R12 2.85869 -0.00004 -0.00004 -0.00005 -0.00009 2.85860 R13 2.07765 -0.00001 -0.00000 0.00000 -0.00000 2.07764 R14 2.07143 -0.00000 -0.00001 -0.00000 -0.00001 2.07142 R15 2.56401 0.00006 0.00004 0.00002 0.00005 2.56406 R16 2.84850 0.00002 0.00003 0.00003 0.00006 2.84856 R17 2.73241 -0.00007 -0.00006 -0.00001 -0.00007 2.73234 R18 2.05005 -0.00001 0.00001 -0.00004 -0.00003 2.05002 R19 2.56814 -0.00002 -0.00003 0.00005 0.00001 2.56816 R20 2.05759 0.00002 0.00002 0.00001 0.00003 2.05762 R21 2.79420 0.00004 0.00001 0.00013 0.00014 2.79433 R22 2.05686 -0.00003 -0.00002 -0.00002 -0.00004 2.05682 R23 2.87932 0.00002 -0.00001 0.00001 0.00000 2.87932 R24 2.31890 -0.00012 -0.00005 -0.00002 -0.00006 2.31883 R25 2.06274 0.00000 0.00001 -0.00000 0.00000 2.06274 R26 2.07413 -0.00000 0.00000 0.00000 0.00001 2.07413 R27 2.07415 -0.00000 -0.00000 -0.00000 -0.00000 2.07415 R28 2.06297 -0.00000 -0.00001 0.00000 -0.00000 2.06297 R29 2.07474 -0.00000 0.00003 0.00003 0.00006 2.07480 R30 2.07614 -0.00001 -0.00005 -0.00003 -0.00007 2.07606 R31 2.06448 -0.00000 -0.00001 0.00001 0.00000 2.06448 R32 2.07686 -0.00001 -0.00000 -0.00001 -0.00001 2.07685 R33 2.07671 0.00000 0.00000 0.00001 0.00001 2.07672 A1 1.95381 -0.00000 -0.00000 0.00000 -0.00000 1.95380 A2 1.93933 0.00000 -0.00002 0.00004 0.00003 1.93936 A3 1.93949 -0.00000 0.00002 -0.00004 -0.00002 1.93947 A4 1.88578 -0.00000 -0.00000 -0.00001 -0.00001 1.88577 A5 1.88531 0.00000 0.00001 0.00000 0.00001 1.88532 A6 1.85623 -0.00000 -0.00000 -0.00000 -0.00000 1.85622 A7 2.10581 0.00001 -0.00000 0.00003 0.00002 2.10583 A8 1.99481 0.00001 0.00001 0.00003 0.00003 1.99484 A9 2.18256 -0.00002 -0.00000 -0.00005 -0.00005 2.18251 A10 2.24724 -0.00001 -0.00000 -0.00006 -0.00007 2.24718 A11 2.04461 0.00000 -0.00001 0.00002 0.00000 2.04462 A12 1.99124 0.00001 0.00002 0.00004 0.00006 1.99129 A13 1.95241 0.00001 0.00002 0.00002 0.00004 1.95245 A14 1.90786 0.00001 0.00004 -0.00002 0.00002 1.90788 A15 1.94219 0.00000 0.00002 -0.00001 0.00001 1.94220 A16 1.88267 -0.00001 -0.00003 0.00001 -0.00002 1.88265 A17 1.91702 -0.00001 -0.00007 -0.00003 -0.00010 1.91691 A18 1.85831 0.00000 0.00002 0.00004 0.00006 1.85837 A19 1.98416 -0.00003 -0.00004 0.00001 -0.00003 1.98413 A20 1.88705 0.00000 -0.00005 -0.00006 -0.00012 1.88694 A21 1.89553 0.00000 0.00001 0.00006 0.00007 1.89560 A22 1.91657 0.00002 0.00005 -0.00004 0.00001 1.91658 A23 1.91129 0.00001 0.00002 0.00002 0.00004 1.91133 A24 1.86534 -0.00000 0.00002 0.00002 0.00004 1.86538 A25 2.08355 -0.00002 -0.00003 -0.00000 -0.00004 2.08352 A26 2.01457 0.00001 0.00007 0.00004 0.00010 2.01467 A27 2.18504 0.00000 -0.00004 -0.00004 -0.00007 2.18497 A28 2.19785 -0.00001 0.00005 -0.00011 -0.00006 2.19779 A29 2.07024 0.00001 -0.00000 0.00004 0.00004 2.07027 A30 2.01510 -0.00001 -0.00005 0.00007 0.00003 2.01513 A31 2.22080 0.00003 -0.00017 0.00040 0.00023 2.22103 A32 2.04230 -0.00003 0.00010 -0.00023 -0.00014 2.04216 A33 2.02008 -0.00000 0.00008 -0.00017 -0.00009 2.01999 A34 2.21772 0.00003 -0.00031 0.00050 0.00019 2.21791 A35 2.05208 -0.00002 0.00017 -0.00025 -0.00009 2.05200 A36 2.01338 -0.00002 0.00015 -0.00025 -0.00010 2.01328 A37 2.01466 -0.00005 0.00001 -0.00015 -0.00014 2.01452 A38 2.16690 0.00001 -0.00014 0.00023 0.00009 2.16699 A39 2.10162 0.00005 0.00012 -0.00008 0.00005 2.10167 A40 1.91275 0.00003 0.00008 0.00002 0.00009 1.91284 A41 1.93109 -0.00001 -0.00003 -0.00001 -0.00004 1.93105 A42 1.93085 -0.00001 -0.00001 0.00001 -0.00000 1.93085 A43 1.91128 -0.00001 -0.00001 -0.00001 -0.00003 1.91125 A44 1.91114 -0.00001 -0.00000 -0.00000 -0.00001 1.91113 A45 1.86616 0.00000 -0.00002 -0.00000 -0.00002 1.86613 A46 1.98607 -0.00001 -0.00006 -0.00008 -0.00014 1.98593 A47 1.93592 0.00001 0.00001 0.00003 0.00004 1.93595 A48 1.92179 -0.00000 0.00004 0.00005 0.00008 1.92188 A49 1.87714 0.00000 -0.00004 -0.00003 -0.00007 1.87707 A50 1.88185 0.00000 0.00003 0.00001 0.00004 1.88188 A51 1.85551 -0.00000 0.00003 0.00003 0.00006 1.85557 A52 1.98070 -0.00000 0.00000 -0.00002 -0.00002 1.98068 A53 1.93130 -0.00000 0.00001 -0.00002 -0.00001 1.93129 A54 1.92967 0.00001 0.00000 0.00003 0.00003 1.92970 A55 1.88062 0.00000 0.00000 0.00001 0.00002 1.88064 A56 1.88104 -0.00000 -0.00000 -0.00001 -0.00001 1.88103 A57 1.85523 -0.00000 -0.00001 0.00000 -0.00001 1.85522 D1 0.00189 0.00000 0.00017 0.00001 0.00018 0.00207 D2 3.13918 0.00000 0.00009 0.00033 0.00042 3.13960 D3 2.11210 0.00000 0.00016 0.00003 0.00019 2.11229 D4 -1.03379 0.00000 0.00008 0.00035 0.00042 -1.03337 D5 -2.10784 0.00000 0.00016 0.00003 0.00019 -2.10765 D6 1.02946 0.00000 0.00007 0.00035 0.00042 1.02988 D7 -3.13487 0.00000 -0.00009 0.00034 0.00025 -3.13462 D8 -0.00934 0.00000 -0.00006 0.00013 0.00007 -0.00927 D9 0.01151 -0.00000 0.00001 -0.00002 -0.00001 0.01150 D10 3.13703 -0.00000 0.00003 -0.00022 -0.00019 3.13684 D11 3.12648 0.00001 0.00080 0.00040 0.00119 3.12768 D12 -1.04014 0.00000 0.00081 0.00039 0.00119 -1.03895 D13 1.01058 0.00000 0.00080 0.00040 0.00120 1.01178 D14 -0.01962 0.00001 0.00071 0.00073 0.00144 -0.01818 D15 2.09694 0.00000 0.00072 0.00072 0.00144 2.09838 D16 -2.13553 0.00001 0.00071 0.00073 0.00144 -2.13409 D17 2.02359 -0.00000 -0.00072 -0.00075 -0.00147 2.02212 D18 -2.17560 -0.00000 -0.00072 -0.00074 -0.00146 -2.17706 D19 -0.12799 0.00000 -0.00066 -0.00072 -0.00137 -0.12937 D20 -1.10234 -0.00000 -0.00074 -0.00055 -0.00130 -1.10364 D21 0.98165 -0.00001 -0.00074 -0.00054 -0.00128 0.98037 D22 3.02926 0.00000 -0.00068 -0.00052 -0.00120 3.02806 D23 3.07378 0.00000 -0.00039 -0.00017 -0.00056 3.07322 D24 -1.07652 0.00000 -0.00040 -0.00025 -0.00066 -1.07718 D25 0.94150 0.00000 -0.00040 -0.00024 -0.00064 0.94086 D26 0.97501 -0.00001 -0.00044 -0.00016 -0.00059 0.97441 D27 3.10789 -0.00000 -0.00044 -0.00024 -0.00069 3.10720 D28 -1.15728 -0.00000 -0.00044 -0.00023 -0.00067 -1.15795 D29 -1.04366 0.00000 -0.00041 -0.00019 -0.00059 -1.04425 D30 1.08922 0.00000 -0.00041 -0.00027 -0.00069 1.08854 D31 3.10724 0.00000 -0.00041 -0.00026 -0.00067 3.10658 D32 -1.85238 0.00000 -0.00099 -0.00142 -0.00241 -1.85479 D33 1.28258 0.00000 -0.00128 -0.00175 -0.00303 1.27955 D34 2.31433 0.00001 -0.00093 -0.00132 -0.00225 2.31208 D35 -0.83390 0.00001 -0.00122 -0.00165 -0.00286 -0.83676 D36 0.27116 -0.00000 -0.00099 -0.00133 -0.00232 0.26884 D37 -2.87706 -0.00000 -0.00128 -0.00166 -0.00294 -2.88000 D38 3.12295 -0.00001 -0.00016 -0.00012 -0.00028 3.12267 D39 -0.01834 -0.00001 -0.00007 -0.00003 -0.00010 -0.01844 D40 -0.01132 -0.00000 0.00016 0.00024 0.00040 -0.01091 D41 3.13058 -0.00000 0.00025 0.00034 0.00058 3.13116 D42 3.13072 -0.00001 -0.00441 -0.00322 -0.00763 3.12309 D43 -1.03319 -0.00000 -0.00449 -0.00330 -0.00779 -1.04098 D44 1.01582 -0.00000 -0.00443 -0.00321 -0.00764 1.00817 D45 -0.01795 -0.00001 -0.00471 -0.00357 -0.00829 -0.02623 D46 2.10133 -0.00001 -0.00480 -0.00365 -0.00845 2.09288 D47 -2.13285 -0.00000 -0.00474 -0.00356 -0.00830 -2.14115 D48 -3.13600 0.00000 0.00055 0.00036 0.00092 -3.13508 D49 0.00564 -0.00000 0.00047 0.00026 0.00073 0.00638 D50 0.00530 0.00000 0.00047 0.00027 0.00074 0.00604 D51 -3.13624 0.00000 0.00039 0.00017 0.00056 -3.13569 D52 0.00143 -0.00000 -0.00002 0.00001 -0.00001 0.00142 D53 -3.14029 -0.00001 -0.00001 -0.00005 -0.00006 -3.14035 D54 -3.14022 -0.00000 0.00007 0.00011 0.00018 -3.14004 D55 0.00125 -0.00000 0.00007 0.00006 0.00012 0.00137 D56 -3.13954 -0.00000 0.00003 -0.00012 -0.00008 -3.13962 D57 0.00177 0.00000 -0.00007 0.00012 0.00005 0.00182 D58 0.00218 -0.00000 0.00003 -0.00006 -0.00003 0.00215 D59 -3.13970 0.00000 -0.00007 0.00017 0.00010 -3.13960 D60 -3.14069 0.00000 -0.00013 0.00003 -0.00010 -3.14078 D61 -1.03135 0.00000 -0.00011 0.00002 -0.00009 -1.03145 D62 1.03350 -0.00000 -0.00016 0.00002 -0.00015 1.03335 D63 0.00118 -0.00000 -0.00003 -0.00020 -0.00023 0.00095 D64 2.11051 0.00000 -0.00002 -0.00020 -0.00022 2.11029 D65 -2.10782 -0.00000 -0.00007 -0.00021 -0.00027 -2.10810 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.017296 0.001800 NO RMS Displacement 0.003710 0.001200 NO Predicted change in Energy=-7.922000D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132772 -0.018428 -0.025076 2 6 0 -0.102575 0.014718 1.485151 3 6 0 1.058119 -0.101319 2.149150 4 6 0 1.297606 -0.100828 3.634970 5 6 0 1.864621 -1.460408 4.130340 6 6 0 2.209004 -1.474667 5.603256 7 6 0 3.511417 -1.445694 5.982598 8 6 0 3.998377 -1.432172 7.343955 9 6 0 5.293514 -1.396246 7.754123 10 6 0 6.498980 -1.361144 6.898456 11 6 0 7.828345 -1.327412 7.642247 12 1 0 8.649487 -1.302269 6.923508 13 1 0 7.884731 -0.446167 8.294105 14 1 0 7.932995 -2.209208 8.287377 15 8 0 6.473255 -1.358375 5.671655 16 1 0 5.482554 -1.392187 8.825996 17 1 0 3.251860 -1.452737 8.136343 18 1 0 4.276382 -1.430405 5.213547 19 6 0 1.031082 -1.511490 6.543137 20 1 0 1.310310 -1.539547 7.598126 21 1 0 0.383917 -0.636995 6.395134 22 1 0 0.409958 -2.393688 6.336099 23 1 0 1.120458 -2.240293 3.914075 24 1 0 2.758216 -1.701561 3.543084 25 1 0 2.029025 0.680969 3.885138 26 1 0 0.382941 0.142442 4.184666 27 1 0 1.963299 -0.227894 1.551827 28 6 0 -1.456293 0.190054 2.129761 29 1 0 -1.420773 0.198362 3.221628 30 1 0 -1.922703 1.129845 1.802494 31 1 0 -2.137476 -0.615678 1.822372 32 1 0 0.867273 -0.144707 -0.451499 33 1 0 -0.765097 -0.840010 -0.390629 34 1 0 -0.562026 0.907659 -0.433148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510893 0.000000 3 C 2.480393 1.342225 0.000000 4 C 3.930485 2.568186 1.504997 0.000000 5 C 4.830773 3.611492 2.534301 1.554141 0.000000 6 C 6.267589 4.951813 3.891204 2.567534 1.512708 7 C 7.170032 5.951536 4.745666 3.495853 2.478511 8 C 8.565494 7.296361 6.115741 4.777365 3.857595 9 C 9.584305 8.390983 7.143608 5.883265 4.989311 10 C 9.680822 8.647392 7.331169 6.268415 5.399037 11 C 11.130169 10.129691 8.804168 7.759725 6.922224 12 H 11.272052 10.387915 9.047964 8.142979 7.339020 13 H 11.561665 10.505776 9.191411 8.075705 7.389679 14 H 11.787832 10.760414 9.454361 8.373682 7.393701 15 O 8.825407 7.915412 6.581180 5.702355 4.860615 16 H 10.571687 9.330651 8.113090 6.791770 5.928176 17 H 8.951075 7.592366 6.518076 5.090101 4.239405 18 H 6.991244 5.929973 4.638342 3.623919 2.644017 19 C 6.835585 5.403491 4.614807 3.243214 2.553231 20 H 7.906295 6.463779 5.641227 4.216240 3.512700 21 H 6.470603 4.976880 4.332422 2.956486 2.828389 22 H 6.811826 5.440111 4.817220 3.652564 2.802219 23 H 4.692993 3.532783 2.773816 2.164854 1.099441 24 H 4.891064 3.919799 2.719219 2.168910 1.096146 25 H 4.522422 3.278345 2.137355 1.099438 2.161631 26 H 4.244263 2.745801 2.158382 1.094513 2.183450 27 H 2.631352 2.081139 1.091864 2.190612 2.859643 28 C 2.537419 1.509575 2.531313 3.151861 4.213646 29 H 3.499576 2.187858 2.717521 2.765854 3.790921 30 H 2.803997 2.158027 3.243645 3.904217 5.145104 31 H 2.790809 2.156836 3.253180 3.917955 4.696495 32 H 1.094474 2.171782 2.608003 4.109299 4.870218 33 H 1.099300 2.165190 3.212516 4.583294 5.266827 34 H 1.099281 2.165250 3.211100 4.585287 5.685224 6 7 8 9 10 6 C 0.000000 7 C 1.356842 0.000000 8 C 2.496737 1.445892 0.000000 9 C 3.761194 2.513287 1.359010 0.000000 10 C 4.482669 3.125935 2.540970 1.478698 0.000000 11 C 5.979646 4.626477 3.842995 2.538233 1.523672 12 H 6.576672 5.225480 4.671882 3.458513 2.151459 13 H 6.364932 5.046582 4.120526 2.812230 2.169176 14 H 6.364599 5.044334 4.120078 2.812850 2.169035 15 O 4.266385 2.979395 2.987818 2.393721 1.227074 16 H 4.594451 3.460224 2.097814 1.088422 2.179333 17 H 2.739446 2.169340 1.088848 2.077892 3.476283 18 H 2.104253 1.084824 2.148471 2.736832 2.789921 19 C 1.507393 2.543737 3.074482 4.432617 5.481493 20 H 2.188919 2.731961 2.702191 3.988832 5.238670 21 H 2.158636 3.256599 3.820587 5.150480 6.178326 22 H 2.149006 3.262316 3.849291 5.182161 6.201498 23 H 2.150453 3.259887 4.549677 5.733479 6.213528 24 H 2.144160 2.565933 4.007143 4.924815 5.036638 25 H 2.762443 3.334595 4.506343 5.471815 5.764617 26 H 2.821692 3.942347 5.052909 6.262772 6.857941 27 H 4.246044 4.848860 6.256244 7.136096 7.102331 28 C 5.317036 6.496013 7.718346 8.928028 9.403884 29 H 4.652575 5.886627 7.001386 8.256387 8.869814 30 H 6.188721 7.323683 8.504758 9.689004 10.153747 31 H 5.824503 7.064447 8.294772 9.540155 10.045433 32 H 6.342641 7.076841 8.498852 9.406923 9.339041 33 H 6.721215 7.698926 9.103029 10.166275 10.303842 34 H 7.056362 7.955690 9.314258 10.326022 10.428695 11 12 13 14 15 11 C 0.000000 12 H 1.091555 0.000000 13 H 1.097584 1.787820 0.000000 14 H 1.097592 1.787747 1.763714 0.000000 15 O 2.391748 2.511229 3.114744 3.113962 0.000000 16 H 2.628344 3.695540 2.635966 2.638616 3.306433 17 H 4.604786 5.534257 4.743582 4.744269 4.057214 18 H 4.304142 4.697280 4.845487 4.840019 2.245285 19 C 6.888012 7.630764 7.153552 7.153012 5.513636 20 H 6.521636 7.373936 6.700961 6.692045 5.513630 21 H 7.579675 8.309117 7.739813 7.939837 6.174451 22 H 7.607590 8.332232 7.968617 7.774162 6.186835 23 H 7.728413 8.162283 8.255843 8.095517 5.702570 24 H 6.530646 6.803954 7.101365 7.038776 4.295360 25 H 7.195942 7.549533 7.416112 7.911365 5.205934 26 H 8.339627 8.827470 8.573844 8.908749 6.446357 27 H 8.526484 8.643747 8.976042 9.215775 6.212140 28 C 10.903885 11.284230 11.209757 11.481787 8.821586 29 H 10.364171 10.833557 10.617808 10.906474 8.410811 30 H 11.628575 11.996298 11.866363 12.261230 9.573597 31 H 11.562660 11.952053 11.931333 12.072697 9.461146 32 H 10.740765 10.783948 11.217004 11.426047 8.390056 33 H 11.773356 11.930829 12.263737 12.362819 9.455884 34 H 11.857734 11.994004 12.220699 12.566932 9.586381 16 17 18 19 20 16 H 0.000000 17 H 2.335655 0.000000 18 H 3.808687 3.097238 0.000000 19 C 5.004126 2.733791 3.508041 0.000000 20 H 4.351666 2.016638 3.807323 1.091676 0.000000 21 H 5.698728 3.452874 4.144505 1.097938 1.766350 22 H 5.738799 3.493232 4.139718 1.098605 1.770000 23 H 6.623755 4.794859 3.507763 2.729673 3.754906 24 H 5.952049 4.626406 2.273500 3.466906 4.308833 25 H 6.374709 4.911291 3.357557 3.587162 4.385604 26 H 7.064211 5.137221 4.323346 2.952619 3.916734 27 H 8.164207 6.820300 4.494951 5.237349 6.221299 28 C 9.771931 7.806696 6.708143 5.344172 6.367780 29 H 9.032979 6.979545 6.251255 4.468513 5.443609 30 H 10.513232 8.576915 7.524547 6.178607 7.153137 31 H 10.378755 8.343371 7.300782 5.755681 6.789705 32 H 10.436902 9.008232 6.735562 7.128806 8.181584 33 H 11.148283 9.445668 7.561208 7.194044 8.283530 34 H 11.294156 9.672299 7.794991 7.553729 8.602082 21 22 23 24 25 21 H 0.000000 22 H 1.757878 0.000000 23 H 3.044456 2.528743 0.000000 24 H 3.860672 3.714066 1.763552 0.000000 25 H 3.277727 4.252306 3.059429 2.514989 0.000000 26 H 2.343863 3.325860 2.508899 3.074720 1.757647 27 H 5.110718 5.476568 3.215641 2.601671 2.504934 28 C 4.718453 5.277490 3.966108 4.830918 3.933165 29 H 3.745113 4.446373 3.589481 4.601846 3.546020 30 H 5.434571 6.197594 5.007737 5.740863 4.489437 31 H 5.221880 5.479459 4.198658 5.301678 4.826596 32 H 6.881306 7.165092 4.849105 4.685739 4.564847 33 H 6.885349 7.003110 4.903732 5.350710 5.329416 34 H 7.064432 7.593836 5.624828 5.800211 5.041083 26 27 28 29 30 26 H 0.000000 27 H 3.092980 0.000000 28 C 2.758203 3.493179 0.000000 29 H 2.045471 3.797614 1.092476 0.000000 30 H 3.459147 4.123990 1.099022 1.770179 0.000000 31 H 3.536620 4.127945 1.098955 1.770378 1.758799 32 H 4.670232 2.285061 3.489116 4.341050 3.806434 33 H 4.818354 3.404697 2.809119 3.815302 3.167045 34 H 4.775220 3.406885 2.807698 3.820724 2.626576 31 32 33 34 31 H 0.000000 32 H 3.797476 0.000000 33 H 2.613642 1.775326 0.000000 34 H 3.144832 1.775023 1.759941 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 -5.361438 -1.699154 0.247170 2 6 0 -4.368359 -0.624704 -0.129857 3 6 0 -3.053971 -0.892930 -0.174668 4 6 0 -1.915181 0.030126 -0.515466 5 6 0 -0.959938 0.241251 0.692131 6 6 0 0.251197 1.087669 0.368072 7 6 0 1.465033 0.493711 0.246262 8 6 0 2.706319 1.159489 -0.080163 9 6 0 3.933550 0.591659 -0.215736 10 6 0 4.276118 -0.838485 -0.061193 11 6 0 5.744803 -1.185682 -0.270939 12 1 0 5.890182 -2.259047 -0.135865 13 1 0 6.070982 -0.895516 -1.277966 14 1 0 6.376957 -0.638034 0.439815 15 8 0 3.463899 -1.715456 0.216172 16 1 0 4.766659 1.246120 -0.465283 17 1 0 2.663574 2.236149 -0.236902 18 1 0 1.537461 -0.577326 0.402714 19 6 0 -0.016114 2.561139 0.195840 20 1 0 0.878479 3.148737 -0.019073 21 1 0 -0.731380 2.737311 -0.618301 22 1 0 -0.476792 2.970399 1.105354 23 1 0 -1.534437 0.708460 1.504804 24 1 0 -0.634048 -0.740009 1.056081 25 1 0 -1.328600 -0.404239 -1.337667 26 1 0 -2.281411 0.997676 -0.872792 27 1 0 -2.743751 -1.908357 0.079962 28 6 0 -4.990800 0.715070 -0.440324 29 1 0 -4.260157 1.485396 -0.697739 30 1 0 -5.696959 0.629651 -1.278113 31 1 0 -5.573085 1.078372 0.417964 32 1 0 -4.869964 -2.653184 0.462004 33 1 0 -5.942323 -1.408037 1.133897 34 1 0 -6.089903 -1.865831 -0.559040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4955177 0.2004174 0.1807397 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 809.3371309270 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= 1.51D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513764/Gau-14317.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000225 0.000001 -0.000040 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -582.617219037 A.U. after 8 cycles NFock= 8 Conv=0.39D-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 0.000001144 0.000007440 0.000002399 2 6 -0.000000528 -0.000001958 -0.000012090 3 6 0.000005424 -0.000014151 0.000009854 4 6 -0.000004446 0.000035517 -0.000019966 5 6 0.000023479 -0.000035484 0.000031918 6 6 -0.000035719 0.000008792 -0.000040252 7 6 0.000055148 0.000006139 0.000054095 8 6 0.000032002 0.000001131 -0.000032982 9 6 -0.000032113 -0.000003827 0.000008758 10 6 0.000020041 0.000008138 -0.000124699 11 6 -0.000001335 -0.000005993 0.000025553 12 1 0.000008505 -0.000000290 0.000006553 13 1 -0.000001175 0.000000461 -0.000003148 14 1 -0.000000856 0.000001076 -0.000001500 15 8 -0.000043137 -0.000004115 0.000088464 16 1 -0.000002061 0.000002668 -0.000013638 17 1 -0.000012806 -0.000000792 0.000004491 18 1 0.000010609 -0.000003353 0.000000029 19 6 -0.000017799 0.000004683 0.000013351 20 1 -0.000000518 -0.000002731 -0.000005292 21 1 0.000002494 -0.000004821 0.000003153 22 1 0.000002779 0.000001621 -0.000001503 23 1 -0.000002713 0.000006823 -0.000003856 24 1 -0.000003054 0.000004079 0.000000065 25 1 0.000000173 -0.000006708 0.000007548 26 1 0.000001169 -0.000005045 0.000003596 27 1 -0.000002161 0.000000229 -0.000001914 28 6 -0.000002831 -0.000001184 0.000002198 29 1 0.000000763 0.000005616 -0.000003731 30 1 -0.000001696 -0.000004036 -0.000001151 31 1 -0.000000118 -0.000001081 0.000002902 32 1 -0.000000864 -0.000001710 0.000000973 33 1 0.000000851 0.000002551 0.000001599 34 1 0.000001347 0.000000315 -0.000001777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124699 RMS 0.000021067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087254 RMS 0.000014431 Search for a local minimum. Step number 16 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 6 7 8 9 10 11 12 13 14 15 16 DE= -1.96D-07 DEPred=-7.92D-08 R= 2.48D+00 Trust test= 2.48D+00 RLast= 2.14D-02 DXMaxT set to 4.28D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00026 0.00114 0.00194 0.00270 0.00527 Eigenvalues --- 0.00629 0.00653 0.00914 0.01277 0.01406 Eigenvalues --- 0.01481 0.01598 0.01864 0.02083 0.02242 Eigenvalues --- 0.02692 0.02727 0.02854 0.03746 0.04008 Eigenvalues --- 0.04130 0.05373 0.05456 0.06805 0.06825 Eigenvalues --- 0.06982 0.07173 0.07235 0.07273 0.07286 Eigenvalues --- 0.07329 0.09209 0.09433 0.12791 0.12937 Eigenvalues --- 0.14585 0.15868 0.15991 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16014 Eigenvalues --- 0.16054 0.16110 0.16121 0.16201 0.16449 Eigenvalues --- 0.17502 0.20129 0.20892 0.21907 0.22241 Eigenvalues --- 0.22966 0.24141 0.24984 0.25011 0.25659 Eigenvalues --- 0.26898 0.27020 0.29099 0.29957 0.31306 Eigenvalues --- 0.31369 0.31466 0.31663 0.31938 0.32524 Eigenvalues --- 0.33454 0.33704 0.33722 0.33732 0.33744 Eigenvalues --- 0.33752 0.33777 0.33797 0.33896 0.33951 Eigenvalues --- 0.33968 0.34054 0.34269 0.34294 0.34530 Eigenvalues --- 0.34580 0.34669 0.34891 0.35295 0.36169 Eigenvalues --- 0.39970 0.41476 0.55242 0.56780 0.63994 Eigenvalues --- 0.99896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.14645906D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.94420 -1.33234 0.38813 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00110377 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85517 -0.00000 -0.00001 -0.00001 -0.00002 2.85516 R2 2.06826 -0.00000 -0.00000 0.00000 -0.00000 2.06825 R3 2.07738 -0.00000 0.00000 -0.00001 -0.00001 2.07737 R4 2.07734 0.00000 -0.00000 0.00001 0.00000 2.07734 R5 2.53644 0.00001 0.00000 0.00002 0.00002 2.53646 R6 2.85268 0.00000 0.00000 0.00001 0.00002 2.85270 R7 2.84403 -0.00000 -0.00004 0.00002 -0.00002 2.84401 R8 2.06332 -0.00000 -0.00000 0.00000 -0.00000 2.06332 R9 2.93690 0.00002 0.00012 -0.00001 0.00011 2.93702 R10 2.07764 -0.00000 -0.00002 0.00001 -0.00001 2.07762 R11 2.06833 -0.00000 0.00002 -0.00002 -0.00000 2.06833 R12 2.85860 -0.00002 -0.00011 0.00003 -0.00008 2.85852 R13 2.07764 -0.00000 -0.00002 0.00000 -0.00002 2.07762 R14 2.07142 -0.00000 -0.00001 -0.00000 -0.00001 2.07140 R15 2.56406 0.00004 0.00007 -0.00001 0.00005 2.56411 R16 2.84856 0.00002 0.00006 -0.00001 0.00005 2.84861 R17 2.73234 -0.00005 -0.00011 0.00001 -0.00010 2.73224 R18 2.05002 0.00001 -0.00002 0.00004 0.00001 2.05003 R19 2.56816 -0.00005 -0.00000 -0.00005 -0.00005 2.56810 R20 2.05762 0.00001 0.00004 -0.00001 0.00003 2.05766 R21 2.79433 -0.00001 0.00016 -0.00011 0.00005 2.79438 R22 2.05682 -0.00001 -0.00005 0.00002 -0.00003 2.05679 R23 2.87932 0.00002 0.00003 -0.00000 0.00003 2.87935 R24 2.31883 -0.00009 -0.00010 0.00001 -0.00009 2.31874 R25 2.06274 0.00000 0.00001 0.00000 0.00001 2.06275 R26 2.07413 -0.00000 0.00000 -0.00000 -0.00000 2.07413 R27 2.07415 -0.00000 -0.00001 -0.00000 -0.00001 2.07414 R28 2.06297 -0.00001 -0.00000 -0.00000 -0.00001 2.06296 R29 2.07480 -0.00001 0.00002 -0.00001 0.00001 2.07482 R30 2.07606 -0.00000 -0.00003 -0.00000 -0.00003 2.07603 R31 2.06448 -0.00000 0.00000 -0.00001 -0.00001 2.06447 R32 2.07685 -0.00000 -0.00001 0.00000 -0.00001 2.07684 R33 2.07672 0.00000 0.00001 -0.00000 0.00001 2.07673 A1 1.95380 -0.00000 -0.00000 -0.00001 -0.00001 1.95380 A2 1.93936 -0.00000 0.00004 -0.00004 -0.00001 1.93935 A3 1.93947 0.00000 -0.00003 0.00004 0.00001 1.93948 A4 1.88577 0.00000 -0.00001 0.00001 -0.00000 1.88577 A5 1.88532 -0.00000 0.00001 0.00000 0.00001 1.88533 A6 1.85622 -0.00000 -0.00001 0.00000 -0.00000 1.85622 A7 2.10583 0.00000 0.00003 -0.00003 -0.00000 2.10582 A8 1.99484 0.00000 0.00003 -0.00003 0.00000 1.99484 A9 2.18251 -0.00000 -0.00005 0.00006 0.00000 2.18251 A10 2.24718 0.00000 -0.00005 0.00006 0.00001 2.24719 A11 2.04462 -0.00000 -0.00000 -0.00002 -0.00003 2.04459 A12 1.99129 0.00000 0.00005 -0.00004 0.00002 1.99131 A13 1.95245 0.00000 0.00004 -0.00002 0.00002 1.95247 A14 1.90788 0.00001 0.00006 0.00003 0.00009 1.90797 A15 1.94220 0.00000 0.00003 0.00002 0.00005 1.94225 A16 1.88265 -0.00001 -0.00006 -0.00001 -0.00007 1.88258 A17 1.91691 -0.00000 -0.00011 -0.00001 -0.00012 1.91680 A18 1.85837 0.00000 0.00003 -0.00001 0.00002 1.85839 A19 1.98413 -0.00001 -0.00016 0.00002 -0.00014 1.98399 A20 1.88694 -0.00000 -0.00008 0.00002 -0.00006 1.88688 A21 1.89560 -0.00000 0.00001 -0.00003 -0.00002 1.89558 A22 1.91658 0.00001 0.00008 0.00002 0.00011 1.91669 A23 1.91133 0.00000 0.00008 -0.00002 0.00006 1.91139 A24 1.86538 0.00000 0.00007 -0.00001 0.00005 1.86543 A25 2.08352 -0.00001 -0.00003 0.00000 -0.00003 2.08349 A26 2.01467 0.00001 0.00005 0.00000 0.00006 2.01473 A27 2.18497 0.00001 -0.00003 -0.00001 -0.00003 2.18494 A28 2.19779 0.00001 -0.00005 0.00009 0.00004 2.19783 A29 2.07027 0.00000 0.00002 -0.00003 -0.00001 2.07027 A30 2.01513 -0.00002 0.00003 -0.00007 -0.00004 2.01509 A31 2.22103 -0.00005 0.00024 -0.00041 -0.00016 2.22087 A32 2.04216 0.00002 -0.00017 0.00023 0.00006 2.04222 A33 2.01999 0.00003 -0.00007 0.00017 0.00010 2.02009 A34 2.21791 -0.00005 0.00025 -0.00051 -0.00026 2.21765 A35 2.05200 0.00003 -0.00012 0.00026 0.00015 2.05214 A36 2.01328 0.00003 -0.00014 0.00025 0.00011 2.01339 A37 2.01452 -0.00002 -0.00022 0.00014 -0.00008 2.01444 A38 2.16699 -0.00004 0.00011 -0.00023 -0.00012 2.16687 A39 2.10167 0.00006 0.00011 0.00010 0.00020 2.10187 A40 1.91284 0.00002 0.00014 -0.00002 0.00013 1.91297 A41 1.93105 -0.00001 -0.00006 -0.00001 -0.00007 1.93099 A42 1.93085 -0.00000 -0.00003 0.00000 -0.00002 1.93082 A43 1.91125 -0.00000 -0.00004 0.00001 -0.00003 1.91122 A44 1.91113 -0.00001 -0.00002 0.00001 -0.00001 1.91112 A45 1.86613 0.00000 -0.00000 0.00000 0.00000 1.86614 A46 1.98593 -0.00000 -0.00008 0.00002 -0.00006 1.98587 A47 1.93595 0.00001 0.00005 -0.00002 0.00003 1.93599 A48 1.92188 -0.00000 -0.00000 -0.00000 -0.00001 1.92187 A49 1.87707 -0.00000 0.00000 -0.00000 -0.00000 1.87707 A50 1.88188 0.00000 0.00001 -0.00000 0.00001 1.88189 A51 1.85557 0.00000 0.00003 0.00000 0.00003 1.85560 A52 1.98068 -0.00000 -0.00003 0.00002 -0.00000 1.98068 A53 1.93129 0.00000 -0.00001 0.00002 0.00001 1.93130 A54 1.92970 0.00000 0.00004 -0.00003 0.00001 1.92971 A55 1.88064 -0.00000 0.00001 -0.00001 -0.00001 1.88063 A56 1.88103 -0.00000 0.00000 -0.00000 -0.00000 1.88103 A57 1.85522 -0.00000 -0.00000 -0.00001 -0.00001 1.85521 D1 0.00207 0.00000 0.00025 0.00019 0.00044 0.00251 D2 3.13960 0.00000 0.00049 -0.00011 0.00038 3.13998 D3 2.11229 0.00000 0.00026 0.00017 0.00043 2.11271 D4 -1.03337 0.00000 0.00050 -0.00013 0.00037 -1.03300 D5 -2.10765 0.00000 0.00026 0.00017 0.00043 -2.10723 D6 1.02988 0.00000 0.00050 -0.00013 0.00037 1.03025 D7 -3.13462 -0.00000 0.00020 -0.00033 -0.00013 -3.13474 D8 -0.00927 -0.00000 0.00009 -0.00015 -0.00006 -0.00933 D9 0.01150 -0.00000 -0.00007 0.00001 -0.00006 0.01143 D10 3.13684 0.00000 -0.00018 0.00018 -0.00000 3.13684 D11 3.12768 0.00001 0.00107 0.00041 0.00148 3.12915 D12 -1.03895 0.00000 0.00105 0.00043 0.00147 -1.03747 D13 1.01178 0.00000 0.00106 0.00041 0.00147 1.01325 D14 -0.01818 0.00000 0.00133 0.00009 0.00142 -0.01677 D15 2.09838 0.00000 0.00131 0.00011 0.00142 2.09979 D16 -2.13409 0.00000 0.00132 0.00010 0.00141 -2.13267 D17 2.02212 0.00000 -0.00070 0.00020 -0.00050 2.02163 D18 -2.17706 -0.00000 -0.00071 0.00020 -0.00051 -2.17757 D19 -0.12937 0.00001 -0.00061 0.00021 -0.00040 -0.12977 D20 -1.10364 -0.00000 -0.00059 0.00003 -0.00056 -1.10419 D21 0.98037 -0.00000 -0.00060 0.00003 -0.00057 0.97980 D22 3.02806 0.00000 -0.00050 0.00004 -0.00046 3.02760 D23 3.07322 0.00000 0.00006 -0.00016 -0.00010 3.07312 D24 -1.07718 0.00000 0.00001 -0.00011 -0.00009 -1.07727 D25 0.94086 0.00000 0.00006 -0.00013 -0.00007 0.94079 D26 0.97441 -0.00000 0.00001 -0.00018 -0.00017 0.97424 D27 3.10720 -0.00000 -0.00004 -0.00013 -0.00017 3.10703 D28 -1.15795 -0.00000 0.00000 -0.00015 -0.00015 -1.15810 D29 -1.04425 0.00000 0.00006 -0.00016 -0.00010 -1.04435 D30 1.08854 0.00000 0.00001 -0.00011 -0.00010 1.08844 D31 3.10658 0.00000 0.00005 -0.00013 -0.00008 3.10650 D32 -1.85479 0.00000 -0.00012 0.00009 -0.00003 -1.85483 D33 1.27955 0.00000 -0.00047 0.00021 -0.00026 1.27930 D34 2.31208 0.00000 0.00002 0.00004 0.00006 2.31214 D35 -0.83676 0.00001 -0.00032 0.00016 -0.00016 -0.83692 D36 0.26884 -0.00000 -0.00015 0.00005 -0.00010 0.26874 D37 -2.88000 -0.00000 -0.00050 0.00017 -0.00032 -2.88032 D38 3.12267 -0.00000 -0.00035 0.00006 -0.00029 3.12238 D39 -0.01844 -0.00000 -0.00026 0.00004 -0.00022 -0.01866 D40 -0.01091 -0.00000 0.00003 -0.00007 -0.00004 -0.01096 D41 3.13116 -0.00000 0.00012 -0.00010 0.00003 3.13119 D42 3.12309 -0.00000 -0.00277 -0.00009 -0.00286 3.12023 D43 -1.04098 -0.00000 -0.00279 -0.00009 -0.00288 -1.04386 D44 1.00817 -0.00000 -0.00272 -0.00010 -0.00282 1.00535 D45 -0.02623 -0.00000 -0.00314 0.00004 -0.00309 -0.02933 D46 2.09288 -0.00000 -0.00316 0.00004 -0.00311 2.08977 D47 -2.14115 0.00000 -0.00310 0.00003 -0.00306 -2.14421 D48 -3.13508 -0.00000 0.00036 -0.00007 0.00029 -3.13479 D49 0.00638 -0.00000 0.00022 -0.00002 0.00020 0.00658 D50 0.00604 -0.00000 0.00027 -0.00004 0.00023 0.00627 D51 -3.13569 -0.00000 0.00013 -0.00000 0.00013 -3.13555 D52 0.00142 -0.00000 -0.00011 0.00001 -0.00010 0.00132 D53 -3.14035 -0.00000 -0.00014 0.00006 -0.00008 -3.14043 D54 -3.14004 -0.00000 0.00003 -0.00003 -0.00001 -3.14004 D55 0.00137 -0.00000 -0.00000 0.00002 0.00001 0.00138 D56 -3.13962 0.00000 -0.00005 0.00011 0.00006 -3.13956 D57 0.00182 -0.00000 0.00008 -0.00010 -0.00002 0.00179 D58 0.00215 0.00000 -0.00002 0.00007 0.00004 0.00219 D59 -3.13960 -0.00000 0.00011 -0.00015 -0.00004 -3.13964 D60 -3.14078 -0.00000 -0.00013 -0.00015 -0.00028 -3.14106 D61 -1.03145 -0.00000 -0.00012 -0.00016 -0.00028 -1.03172 D62 1.03335 -0.00000 -0.00018 -0.00015 -0.00033 1.03302 D63 0.00095 0.00000 -0.00026 0.00006 -0.00020 0.00076 D64 2.11029 0.00000 -0.00025 0.00005 -0.00020 2.11009 D65 -2.10810 -0.00000 -0.00031 0.00005 -0.00025 -2.10835 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004804 0.001800 NO RMS Displacement 0.001104 0.001200 YES Predicted change in Energy=-5.047995D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132161 -0.018006 -0.024959 2 6 0 -0.102213 0.014644 1.485275 3 6 0 1.058443 -0.101094 2.149413 4 6 0 1.297742 -0.100852 3.635253 5 6 0 1.864582 -1.460604 4.130540 6 6 0 2.208820 -1.474850 5.603447 7 6 0 3.511241 -1.446030 5.982876 8 6 0 3.998150 -1.432177 7.344191 9 6 0 5.293315 -1.396075 7.754163 10 6 0 6.498462 -1.361207 6.897994 11 6 0 7.828076 -1.327269 7.641363 12 1 0 8.649094 -1.302602 6.922458 13 1 0 7.884716 -0.445677 8.292729 14 1 0 7.932759 -2.208724 8.286947 15 8 0 6.472106 -1.358863 5.671256 16 1 0 5.482656 -1.391681 8.825962 17 1 0 3.251649 -1.452527 8.136624 18 1 0 4.276259 -1.431079 5.213862 19 6 0 1.030837 -1.511179 6.543313 20 1 0 1.310105 -1.542090 7.598207 21 1 0 0.385513 -0.634991 6.397248 22 1 0 0.407863 -2.391615 6.334433 23 1 0 1.120297 -2.240321 3.914137 24 1 0 2.758182 -1.701787 3.543316 25 1 0 2.029209 0.680794 3.885723 26 1 0 0.383036 0.142325 4.184921 27 1 0 1.963744 -0.227117 1.552159 28 6 0 -1.456107 0.189228 2.129739 29 1 0 -1.420574 0.198650 3.221591 30 1 0 -1.923493 1.128209 1.801563 31 1 0 -2.136480 -0.617502 1.823160 32 1 0 0.867958 -0.144132 -0.451252 33 1 0 -0.764404 -0.839484 -0.390876 34 1 0 -0.561371 0.908200 -0.432810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510884 0.000000 3 C 2.480391 1.342236 0.000000 4 C 3.930476 2.568194 1.504986 0.000000 5 C 4.830760 3.611380 2.534362 1.554201 0.000000 6 C 6.267499 4.951647 3.891134 2.567435 1.512666 7 C 7.169917 5.951389 4.745577 3.495771 2.478477 8 C 8.565263 7.296106 6.115503 4.777117 3.857522 9 C 9.583820 8.390519 7.143132 5.882824 4.989090 10 C 9.679702 8.646352 7.330123 6.267492 5.398289 11 C 11.128884 10.128556 8.803008 7.758755 6.921483 12 H 11.270635 10.386696 9.046742 8.142007 7.338213 13 H 11.560154 10.504492 9.190052 8.074603 7.388904 14 H 11.786856 10.759502 9.453446 8.372863 7.393117 15 O 8.823894 7.913951 6.579749 5.701047 4.859366 16 H 10.571280 9.330284 8.112680 6.791407 5.928086 17 H 8.950947 7.592195 6.517915 5.089904 4.239426 18 H 6.991151 5.929881 4.638323 3.623958 2.643983 19 C 6.835520 5.403304 4.614700 3.243005 2.553266 20 H 7.906683 6.464210 5.641734 4.216910 3.512663 21 H 6.472511 4.978693 4.333818 2.957378 2.829708 22 H 6.809370 5.437334 4.814991 3.650350 2.801064 23 H 4.692954 3.532531 2.773873 2.164854 1.099431 24 H 4.890991 3.919634 2.719246 2.168947 1.096140 25 H 4.522530 3.278546 2.137406 1.099431 2.161625 26 H 4.244317 2.745880 2.158406 1.094512 2.183418 27 H 2.631320 2.081129 1.091862 2.190612 2.859959 28 C 2.537421 1.509584 2.531330 3.151888 4.213326 29 H 3.499577 2.187860 2.717524 2.765875 3.790984 30 H 2.803367 2.158038 3.244092 3.905044 5.145444 31 H 2.791458 2.156854 3.252792 3.917205 4.695031 32 H 1.094473 2.171768 2.607988 4.109272 4.870234 33 H 1.099297 2.165173 3.212642 4.583421 5.266931 34 H 1.099282 2.165253 3.210974 4.585153 5.685125 6 7 8 9 10 6 C 0.000000 7 C 1.356871 0.000000 8 C 2.496741 1.445839 0.000000 9 C 3.761103 2.513113 1.358982 0.000000 10 C 4.482164 3.125400 2.540804 1.478723 0.000000 11 C 5.979208 4.625987 3.842870 2.538203 1.523688 12 H 6.576213 5.225027 4.671822 3.458572 2.151569 13 H 6.364529 5.046128 4.120473 2.812236 2.169142 14 H 6.364214 5.043835 4.119825 2.812636 2.169028 15 O 4.265403 2.978494 2.987397 2.393624 1.227023 16 H 4.594510 3.460140 2.097866 1.088404 2.179416 17 H 2.739521 2.169346 1.088865 2.077946 3.476253 18 H 2.104280 1.084830 2.148405 2.736559 2.789152 19 C 1.507419 2.543765 3.074508 4.432621 5.481169 20 H 2.188899 2.731945 2.702257 3.988935 5.238518 21 H 2.158687 3.255713 3.818816 5.148494 6.176268 22 H 2.149010 3.263232 3.851012 5.184050 6.202801 23 H 2.150487 3.259937 4.549770 5.733465 6.212962 24 H 2.144165 2.565923 4.007102 4.924590 5.035827 25 H 2.762180 3.334344 4.505816 5.471069 5.763486 26 H 2.821516 3.942230 5.052632 6.262347 6.857099 27 H 4.246155 4.848891 6.256086 7.135640 7.101252 28 C 5.316717 6.495789 7.718055 8.927598 9.402939 29 H 4.652563 5.886635 7.001286 8.256129 8.869060 30 H 6.189204 7.324371 8.505419 9.689570 10.153823 31 H 5.822993 7.063034 8.293321 9.538596 10.043369 32 H 6.342563 7.076715 8.498594 9.406380 9.337841 33 H 6.721285 7.698945 9.102993 10.165993 10.302866 34 H 7.056152 7.955476 9.313879 10.325384 10.427471 11 12 13 14 15 11 C 0.000000 12 H 1.091560 0.000000 13 H 1.097584 1.787803 0.000000 14 H 1.097588 1.787743 1.763711 0.000000 15 O 2.391856 2.511562 3.114722 3.114099 0.000000 16 H 2.628388 3.695618 2.636125 2.638390 3.306397 17 H 4.604852 5.534355 4.743777 4.744177 4.056865 18 H 4.303365 4.696540 4.844729 4.839274 2.244141 19 C 6.887816 7.630537 7.153419 7.152857 5.512812 20 H 6.521653 7.373923 6.701492 6.691660 5.512982 21 H 7.577521 8.307124 7.737360 7.937791 6.172331 22 H 7.609236 8.333643 7.970252 7.776234 6.187198 23 H 7.727883 8.161622 8.255312 8.095190 5.701429 24 H 6.529784 6.802998 7.100429 7.038130 4.294061 25 H 7.194722 7.548410 7.414688 7.910246 5.204581 26 H 8.338784 8.826643 8.572924 8.907994 6.445116 27 H 8.525206 8.642377 8.974462 9.214840 6.210728 28 C 10.902927 11.283208 11.208769 11.480948 8.820174 29 H 10.363414 10.832746 10.616969 10.905876 8.409584 30 H 11.628661 11.996333 11.866479 12.261364 9.573199 31 H 11.560607 11.949929 11.929342 12.070713 9.458605 32 H 10.739343 10.782380 11.215303 11.424977 8.388513 33 H 11.772236 11.929513 12.262437 12.362042 9.454432 34 H 11.856324 11.992509 12.219018 12.565812 9.584832 16 17 18 19 20 16 H 0.000000 17 H 2.335868 0.000000 18 H 3.808440 3.097227 0.000000 19 C 5.004344 2.733878 3.508079 0.000000 20 H 4.352032 2.016806 3.807294 1.091672 0.000000 21 H 5.696674 3.450874 4.143918 1.097946 1.766353 22 H 5.741176 3.495268 4.140386 1.098587 1.769988 23 H 6.623925 4.795068 3.507741 2.729875 3.754455 24 H 5.951914 4.626459 2.273448 3.466993 4.308663 25 H 6.373964 4.910761 3.357558 3.586681 4.386441 26 H 7.063891 5.136969 4.323366 2.952243 3.917554 27 H 8.163771 6.820227 4.495033 5.237437 6.221824 28 C 9.771648 7.806471 6.707997 5.343773 6.368165 29 H 9.032869 6.979513 6.251325 4.468419 5.444406 30 H 10.513947 8.577604 7.525335 6.178886 7.154560 31 H 10.377371 8.342004 7.299451 5.754164 6.788592 32 H 10.436404 9.008080 6.735449 7.128765 8.181906 33 H 11.148130 9.445780 7.561175 7.194237 8.283882 34 H 11.293564 9.671988 7.794857 7.553464 8.602534 21 22 23 24 25 21 H 0.000000 22 H 1.757889 0.000000 23 H 3.046774 2.527506 0.000000 24 H 3.861677 3.713516 1.763574 0.000000 25 H 3.277314 4.250252 3.059386 2.515023 0.000000 26 H 2.344913 3.322931 2.508761 3.074691 1.757656 27 H 5.111952 5.475031 3.216105 2.602016 2.504817 28 C 4.720437 5.273953 3.965431 4.830566 3.933515 29 H 3.747226 4.443247 3.589461 4.601866 3.546060 30 H 5.436975 6.194457 5.007457 5.741138 4.490853 31 H 5.223316 5.474737 4.196704 5.300220 4.826251 32 H 6.882997 7.162988 4.849156 4.685703 4.564905 33 H 6.887870 7.000937 4.903834 5.350706 5.329617 34 H 7.065955 7.591033 5.624691 5.800090 5.041086 26 27 28 29 30 26 H 0.000000 27 H 3.092985 0.000000 28 C 2.758336 3.493181 0.000000 29 H 2.045529 3.797616 1.092470 0.000000 30 H 3.460121 4.124284 1.099016 1.770166 0.000000 31 H 3.535988 4.127672 1.098959 1.770376 1.758788 32 H 4.670258 2.285014 3.489115 4.341043 3.806078 33 H 4.818557 3.404875 2.808951 3.815521 3.165769 34 H 4.775135 3.406648 2.807870 3.820516 2.626063 31 32 33 34 31 H 0.000000 32 H 3.797852 0.000000 33 H 2.614159 1.775321 0.000000 34 H 3.146131 1.775028 1.759938 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 -5.360962 -1.699456 0.246706 2 6 0 -4.367958 -0.624783 -0.129846 3 6 0 -3.053562 -0.892969 -0.174986 4 6 0 -1.914837 0.030233 -0.515551 5 6 0 -0.959739 0.241419 0.692229 6 6 0 0.251302 1.087889 0.368151 7 6 0 1.465205 0.493978 0.246466 8 6 0 2.706393 1.159668 -0.080277 9 6 0 3.933474 0.591611 -0.215982 10 6 0 4.275475 -0.838656 -0.061094 11 6 0 5.744031 -1.186403 -0.270951 12 1 0 5.889253 -2.259731 -0.135373 13 1 0 6.070031 -0.896835 -1.278207 14 1 0 6.376468 -0.638520 0.439363 15 8 0 3.462867 -1.715067 0.216680 16 1 0 4.766726 1.245739 -0.465845 17 1 0 2.663686 2.236314 -0.237239 18 1 0 1.537720 -0.577012 0.403241 19 6 0 -0.016100 2.561313 0.195441 20 1 0 0.878923 3.149266 -0.016679 21 1 0 -0.729000 2.737409 -0.620799 22 1 0 -0.479608 2.970182 1.103671 23 1 0 -1.534427 0.708598 1.504772 24 1 0 -0.633847 -0.739826 1.056201 25 1 0 -1.328017 -0.403937 -1.337675 26 1 0 -2.281074 0.997815 -0.872780 27 1 0 -2.743322 -1.908527 0.079092 28 6 0 -4.990470 0.715145 -0.439546 29 1 0 -4.259980 1.485245 -0.698047 30 1 0 -5.697828 0.629867 -1.276331 31 1 0 -5.571457 1.078684 0.419526 32 1 0 -4.869400 -2.653479 0.461361 33 1 0 -5.942025 -1.408657 1.133416 34 1 0 -6.089279 -1.866003 -0.559667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4952910 0.2004603 0.1807706 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 809.3661856571 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= 1.51D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513764/Gau-14317.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000016 0.000002 0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -582.617219097 A.U. after 7 cycles NFock= 7 Conv=0.78D-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 -0.000000076 -0.000002029 -0.000000195 2 6 0.000003248 0.000012010 -0.000000474 3 6 -0.000000061 -0.000002470 0.000002989 4 6 -0.000004110 0.000005923 -0.000006049 5 6 0.000008596 -0.000002659 0.000012127 6 6 -0.000012506 -0.000003005 -0.000011160 7 6 0.000007059 -0.000003268 0.000008480 8 6 0.000007107 0.000000069 -0.000001833 9 6 -0.000005069 -0.000001175 -0.000006832 10 6 0.000001098 -0.000002428 -0.000029547 11 6 0.000001931 -0.000001361 0.000010064 12 1 0.000002867 -0.000000306 0.000002532 13 1 -0.000000734 0.000000533 -0.000002159 14 1 -0.000001138 0.000000189 -0.000001430 15 8 0.000008964 0.000001358 0.000023039 16 1 -0.000001948 0.000001280 -0.000003986 17 1 -0.000005380 0.000001075 -0.000001095 18 1 -0.000003615 0.000000667 0.000004926 19 6 -0.000005420 0.000007486 0.000002414 20 1 -0.000000085 0.000000620 -0.000001587 21 1 -0.000000965 -0.000003211 0.000001034 22 1 0.000000997 -0.000001383 0.000000521 23 1 -0.000000999 0.000000058 -0.000000362 24 1 -0.000000153 0.000001822 0.000001169 25 1 -0.000000130 -0.000000772 -0.000000380 26 1 -0.000002298 -0.000001209 -0.000000314 27 1 -0.000000772 -0.000002506 -0.000000526 28 6 0.000000356 -0.000003418 -0.000000652 29 1 0.000001482 0.000001873 0.000000420 30 1 0.000001093 -0.000001800 -0.000001446 31 1 -0.000000461 -0.000001134 0.000001307 32 1 -0.000000325 -0.000001236 -0.000000186 33 1 -0.000000085 0.000000582 -0.000001768 34 1 0.000001532 -0.000000174 0.000000961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029547 RMS 0.000005352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044189 RMS 0.000006436 Search for a local minimum. Step number 17 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 6 7 8 9 10 11 12 13 14 15 16 17 DE= -6.04D-08 DEPred=-5.05D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 8.34D-03 DXMaxT set to 4.28D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00025 0.00115 0.00195 0.00264 0.00527 Eigenvalues --- 0.00626 0.00636 0.00913 0.01286 0.01404 Eigenvalues --- 0.01488 0.01601 0.01864 0.02081 0.02250 Eigenvalues --- 0.02648 0.02713 0.02853 0.03742 0.04010 Eigenvalues --- 0.04128 0.05369 0.05459 0.06783 0.06824 Eigenvalues --- 0.06984 0.07173 0.07226 0.07271 0.07283 Eigenvalues --- 0.07322 0.09089 0.09399 0.12792 0.12927 Eigenvalues --- 0.14511 0.15868 0.15973 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16023 Eigenvalues --- 0.16049 0.16097 0.16122 0.16207 0.16444 Eigenvalues --- 0.17278 0.20074 0.20940 0.21913 0.22248 Eigenvalues --- 0.22986 0.23326 0.24991 0.25013 0.25624 Eigenvalues --- 0.26514 0.26935 0.29776 0.30739 0.31300 Eigenvalues --- 0.31368 0.31455 0.31922 0.32394 0.32928 Eigenvalues --- 0.33492 0.33704 0.33723 0.33729 0.33735 Eigenvalues --- 0.33753 0.33766 0.33806 0.33897 0.33954 Eigenvalues --- 0.33988 0.34056 0.34270 0.34298 0.34533 Eigenvalues --- 0.34579 0.34717 0.34957 0.35231 0.36350 Eigenvalues --- 0.39621 0.40963 0.54890 0.56810 0.60763 Eigenvalues --- 0.91506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.05218958D-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. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.51282 -0.82910 0.31628 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00079498 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85516 0.00000 -0.00001 0.00001 -0.00000 2.85516 R2 2.06825 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 R3 2.07737 0.00000 -0.00000 0.00000 0.00000 2.07737 R4 2.07734 -0.00000 0.00000 -0.00001 -0.00000 2.07734 R5 2.53646 -0.00000 0.00001 -0.00001 -0.00000 2.53645 R6 2.85270 -0.00000 0.00001 -0.00001 -0.00000 2.85270 R7 2.84401 -0.00000 -0.00000 -0.00001 -0.00002 2.84399 R8 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R9 2.93702 0.00001 0.00003 0.00002 0.00005 2.93707 R10 2.07762 -0.00000 -0.00000 -0.00001 -0.00001 2.07761 R11 2.06833 0.00000 -0.00000 0.00001 0.00001 2.06834 R12 2.85852 -0.00001 -0.00001 -0.00003 -0.00004 2.85848 R13 2.07762 0.00000 -0.00001 0.00000 -0.00001 2.07762 R14 2.07140 -0.00000 -0.00000 -0.00000 -0.00000 2.07140 R15 2.56411 0.00001 0.00001 0.00002 0.00003 2.56414 R16 2.84861 0.00001 0.00001 0.00001 0.00002 2.84863 R17 2.73224 -0.00001 -0.00003 -0.00001 -0.00004 2.73220 R18 2.05003 -0.00001 0.00002 -0.00002 -0.00001 2.05002 R19 2.56810 0.00000 -0.00003 0.00003 -0.00001 2.56810 R20 2.05766 0.00000 0.00001 0.00001 0.00001 2.05767 R21 2.79438 0.00001 -0.00002 0.00007 0.00005 2.79443 R22 2.05679 -0.00000 -0.00000 -0.00001 -0.00002 2.05677 R23 2.87935 0.00001 0.00001 0.00001 0.00003 2.87938 R24 2.31874 -0.00002 -0.00003 -0.00002 -0.00004 2.31869 R25 2.06275 0.00000 0.00000 -0.00000 0.00000 2.06275 R26 2.07413 -0.00000 -0.00000 -0.00000 -0.00000 2.07413 R27 2.07414 -0.00000 -0.00000 -0.00000 -0.00001 2.07414 R28 2.06296 -0.00000 -0.00000 -0.00000 -0.00000 2.06296 R29 2.07482 -0.00000 -0.00001 -0.00000 -0.00001 2.07480 R30 2.07603 0.00000 0.00001 0.00000 0.00001 2.07604 R31 2.06447 0.00000 -0.00001 0.00001 0.00000 2.06447 R32 2.07684 -0.00000 -0.00000 -0.00001 -0.00001 2.07683 R33 2.07673 0.00000 0.00000 0.00000 0.00000 2.07674 A1 1.95380 0.00000 -0.00000 0.00000 0.00000 1.95380 A2 1.93935 0.00000 -0.00001 0.00003 0.00002 1.93937 A3 1.93948 -0.00000 0.00001 -0.00003 -0.00002 1.93946 A4 1.88577 -0.00000 0.00000 -0.00001 -0.00000 1.88576 A5 1.88533 0.00000 0.00000 -0.00000 -0.00000 1.88533 A6 1.85622 -0.00000 0.00000 -0.00000 -0.00000 1.85622 A7 2.10582 0.00000 -0.00001 0.00002 0.00001 2.10584 A8 1.99484 0.00000 -0.00001 0.00002 0.00001 1.99486 A9 2.18251 -0.00001 0.00002 -0.00004 -0.00002 2.18249 A10 2.24719 -0.00000 0.00003 -0.00004 -0.00002 2.24718 A11 2.04459 0.00000 -0.00002 0.00001 -0.00000 2.04458 A12 1.99131 0.00000 -0.00001 0.00003 0.00002 1.99133 A13 1.95247 0.00000 -0.00000 0.00001 0.00001 1.95248 A14 1.90797 0.00000 0.00004 -0.00002 0.00002 1.90799 A15 1.94225 -0.00000 0.00002 -0.00001 0.00001 1.94225 A16 1.88258 -0.00000 -0.00003 0.00000 -0.00003 1.88255 A17 1.91680 0.00000 -0.00003 0.00001 -0.00002 1.91678 A18 1.85839 0.00000 -0.00001 0.00002 0.00001 1.85840 A19 1.98399 0.00000 -0.00006 0.00000 -0.00006 1.98393 A20 1.88688 -0.00000 0.00001 -0.00001 -0.00001 1.88687 A21 1.89558 -0.00000 -0.00003 0.00001 -0.00002 1.89556 A22 1.91669 -0.00000 0.00005 -0.00000 0.00005 1.91674 A23 1.91139 -0.00000 0.00002 -0.00000 0.00002 1.91141 A24 1.86543 0.00000 0.00002 0.00001 0.00003 1.86546 A25 2.08349 -0.00000 -0.00000 -0.00001 -0.00002 2.08347 A26 2.01473 0.00000 -0.00000 0.00000 0.00000 2.01473 A27 2.18494 0.00000 0.00001 0.00001 0.00001 2.18496 A28 2.19783 -0.00000 0.00004 -0.00005 -0.00001 2.19782 A29 2.07027 0.00000 -0.00001 0.00002 0.00000 2.07027 A30 2.01509 0.00000 -0.00003 0.00003 0.00001 2.01509 A31 2.22087 0.00003 -0.00016 0.00025 0.00009 2.22096 A32 2.04222 -0.00002 0.00007 -0.00015 -0.00008 2.04215 A33 2.02009 -0.00001 0.00008 -0.00010 -0.00001 2.02008 A34 2.21765 0.00004 -0.00019 0.00034 0.00015 2.21780 A35 2.05214 -0.00002 0.00010 -0.00018 -0.00007 2.05207 A36 2.01339 -0.00002 0.00009 -0.00016 -0.00007 2.01332 A37 2.01444 -0.00002 0.00000 -0.00011 -0.00010 2.01434 A38 2.16687 0.00002 -0.00009 0.00015 0.00006 2.16693 A39 2.10187 0.00000 0.00009 -0.00004 0.00005 2.10192 A40 1.91297 0.00001 0.00004 0.00002 0.00006 1.91303 A41 1.93099 -0.00000 -0.00002 -0.00001 -0.00003 1.93095 A42 1.93082 -0.00000 -0.00001 -0.00000 -0.00001 1.93081 A43 1.91122 -0.00000 -0.00001 -0.00001 -0.00002 1.91120 A44 1.91112 -0.00000 -0.00000 -0.00001 -0.00001 1.91111 A45 1.86614 0.00000 0.00001 0.00001 0.00001 1.86615 A46 1.98587 -0.00000 0.00001 -0.00001 0.00000 1.98587 A47 1.93599 0.00000 0.00000 0.00003 0.00003 1.93602 A48 1.92187 -0.00000 -0.00003 -0.00001 -0.00004 1.92183 A49 1.87707 -0.00000 0.00002 0.00000 0.00002 1.87709 A50 1.88189 0.00000 -0.00001 -0.00000 -0.00001 1.88188 A51 1.85560 -0.00000 -0.00000 -0.00000 -0.00000 1.85559 A52 1.98068 -0.00000 0.00000 -0.00002 -0.00001 1.98066 A53 1.93130 -0.00000 0.00001 -0.00002 -0.00001 1.93129 A54 1.92971 0.00000 -0.00000 0.00002 0.00002 1.92973 A55 1.88063 0.00000 -0.00001 0.00001 -0.00000 1.88063 A56 1.88103 0.00000 0.00000 0.00000 0.00000 1.88103 A57 1.85521 0.00000 -0.00001 0.00001 0.00000 1.85521 D1 0.00251 -0.00000 0.00017 -0.00001 0.00015 0.00266 D2 3.13998 0.00000 0.00007 0.00022 0.00029 3.14027 D3 2.11271 0.00000 0.00016 0.00001 0.00016 2.11288 D4 -1.03300 0.00000 0.00006 0.00024 0.00030 -1.03270 D5 -2.10723 0.00000 0.00016 0.00001 0.00016 -2.10706 D6 1.03025 0.00000 0.00006 0.00024 0.00030 1.03055 D7 -3.13474 0.00000 -0.00014 0.00022 0.00007 -3.13467 D8 -0.00933 0.00000 -0.00005 0.00010 0.00005 -0.00929 D9 0.01143 -0.00000 -0.00003 -0.00004 -0.00007 0.01136 D10 3.13684 -0.00000 0.00006 -0.00016 -0.00010 3.13674 D11 3.12915 0.00000 0.00038 0.00005 0.00043 3.12958 D12 -1.03747 0.00000 0.00038 0.00003 0.00041 -1.03706 D13 1.01325 0.00000 0.00038 0.00004 0.00042 1.01367 D14 -0.01677 0.00000 0.00027 0.00029 0.00056 -0.01620 D15 2.09979 0.00000 0.00027 0.00028 0.00055 2.10034 D16 -2.13267 0.00000 0.00027 0.00029 0.00056 -2.13211 D17 2.02163 0.00000 0.00021 -0.00006 0.00016 2.02178 D18 -2.17757 0.00000 0.00020 -0.00006 0.00014 -2.17743 D19 -0.12977 0.00000 0.00023 -0.00006 0.00017 -0.12959 D20 -1.10419 0.00000 0.00012 0.00006 0.00018 -1.10401 D21 0.97980 0.00000 0.00011 0.00005 0.00017 0.97996 D22 3.02760 0.00000 0.00014 0.00005 0.00020 3.02780 D23 3.07312 -0.00000 0.00013 0.00003 0.00016 3.07328 D24 -1.07727 0.00000 0.00016 0.00002 0.00018 -1.07710 D25 0.94079 0.00000 0.00016 0.00003 0.00019 0.94098 D26 0.97424 -0.00000 0.00010 0.00004 0.00014 0.97438 D27 3.10703 0.00000 0.00013 0.00003 0.00016 3.10719 D28 -1.15810 0.00000 0.00013 0.00004 0.00017 -1.15792 D29 -1.04435 -0.00000 0.00014 0.00002 0.00016 -1.04420 D30 1.08844 -0.00000 0.00017 0.00001 0.00018 1.08861 D31 3.10650 -0.00000 0.00017 0.00002 0.00019 3.10669 D32 -1.85483 -0.00000 0.00075 -0.00009 0.00066 -1.85417 D33 1.27930 -0.00000 0.00083 -0.00013 0.00069 1.27999 D34 2.31214 -0.00000 0.00074 -0.00007 0.00067 2.31281 D35 -0.83692 -0.00000 0.00082 -0.00012 0.00071 -0.83622 D36 0.26874 -0.00000 0.00068 -0.00008 0.00060 0.26934 D37 -2.88032 -0.00000 0.00076 -0.00013 0.00064 -2.87969 D38 3.12238 -0.00000 -0.00006 -0.00004 -0.00011 3.12228 D39 -0.01866 -0.00000 -0.00008 -0.00003 -0.00011 -0.01877 D40 -0.01096 -0.00000 -0.00015 0.00000 -0.00015 -0.01110 D41 3.13119 -0.00000 -0.00017 0.00002 -0.00015 3.13103 D42 3.12023 -0.00000 0.00095 0.00010 0.00105 3.12128 D43 -1.04386 0.00000 0.00099 0.00011 0.00110 -1.04276 D44 1.00535 0.00000 0.00097 0.00012 0.00109 1.00644 D45 -0.02933 -0.00000 0.00103 0.00005 0.00109 -0.02824 D46 2.08977 0.00000 0.00107 0.00007 0.00114 2.09091 D47 -2.14421 0.00000 0.00106 0.00007 0.00113 -2.14308 D48 -3.13479 -0.00000 -0.00014 -0.00002 -0.00016 -3.13495 D49 0.00658 -0.00000 -0.00013 -0.00006 -0.00018 0.00639 D50 0.00627 -0.00000 -0.00012 -0.00004 -0.00016 0.00611 D51 -3.13555 -0.00000 -0.00011 -0.00007 -0.00018 -3.13573 D52 0.00132 -0.00000 -0.00005 -0.00002 -0.00007 0.00125 D53 -3.14043 -0.00000 -0.00002 -0.00005 -0.00007 -3.14051 D54 -3.14004 -0.00000 -0.00006 0.00001 -0.00005 -3.14009 D55 0.00138 -0.00000 -0.00003 -0.00002 -0.00005 0.00133 D56 -3.13956 -0.00000 0.00006 -0.00005 0.00001 -3.13956 D57 0.00179 0.00000 -0.00003 0.00008 0.00005 0.00185 D58 0.00219 -0.00000 0.00003 -0.00002 0.00001 0.00220 D59 -3.13964 0.00000 -0.00005 0.00011 0.00006 -3.13958 D60 -3.14106 0.00000 -0.00011 0.00001 -0.00010 -3.14116 D61 -1.03172 -0.00000 -0.00011 0.00001 -0.00011 -1.03183 D62 1.03302 -0.00000 -0.00012 0.00000 -0.00012 1.03290 D63 0.00076 -0.00000 -0.00003 -0.00012 -0.00015 0.00061 D64 2.11009 -0.00000 -0.00003 -0.00012 -0.00015 2.10994 D65 -2.10835 -0.00000 -0.00004 -0.00012 -0.00017 -2.10852 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003142 0.001800 NO RMS Displacement 0.000795 0.001200 YES Predicted change in Energy=-1.423565D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132514 -0.018026 -0.024887 2 6 0 -0.102204 0.014896 1.485333 3 6 0 1.058522 -0.101426 2.149244 4 6 0 1.298105 -0.101128 3.635028 5 6 0 1.864473 -1.461087 4.130371 6 6 0 2.208750 -1.475296 5.603247 7 6 0 3.511195 -1.446128 5.982624 8 6 0 3.998140 -1.432071 7.343900 9 6 0 5.293274 -1.395798 7.753942 10 6 0 6.498618 -1.360989 6.898002 11 6 0 7.828011 -1.326831 7.641788 12 1 0 8.649298 -1.302328 6.923182 13 1 0 7.884396 -0.445058 8.292929 14 1 0 7.932487 -2.208110 8.287640 15 8 0 6.472588 -1.358808 5.671280 16 1 0 5.482470 -1.391196 8.825757 17 1 0 3.251601 -1.452381 8.136307 18 1 0 4.276175 -1.431041 5.213582 19 6 0 1.030798 -1.512041 6.543151 20 1 0 1.310098 -1.541869 7.598065 21 1 0 0.384582 -0.636635 6.396401 22 1 0 0.408724 -2.393277 6.334947 23 1 0 1.119893 -2.240534 3.914032 24 1 0 2.757968 -1.702598 3.543124 25 1 0 2.029959 0.680214 3.885297 26 1 0 0.383605 0.142479 4.184856 27 1 0 1.963620 -0.228076 1.551818 28 6 0 -1.455856 0.190254 2.130090 29 1 0 -1.419988 0.200286 3.221926 30 1 0 -1.923040 1.129196 1.801524 31 1 0 -2.136579 -0.616435 1.824173 32 1 0 0.867411 -0.145004 -0.451380 33 1 0 -0.765475 -0.839077 -0.390523 34 1 0 -0.561095 0.908440 -0.432807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510883 0.000000 3 C 2.480397 1.342234 0.000000 4 C 3.930466 2.568174 1.504977 0.000000 5 C 4.830792 3.611449 2.534383 1.554228 0.000000 6 C 6.267459 4.951605 3.891102 2.567391 1.512644 7 C 7.169817 5.951207 4.745380 3.495425 2.478459 8 C 8.565095 7.295844 6.115261 4.776748 3.857479 9 C 9.583716 8.390274 7.142910 5.882431 4.989109 10 C 9.679972 8.646438 7.330201 6.267342 5.398620 11 C 11.129279 10.128696 8.803161 7.758617 6.921840 12 H 11.271438 10.387207 9.047239 8.142166 7.338859 13 H 11.560245 10.504318 9.189968 8.074252 7.389092 14 H 11.787231 10.759618 9.453540 8.372645 7.393357 15 O 8.824477 7.914360 6.580111 5.701171 4.859998 16 H 10.571071 9.329925 8.112376 6.790939 5.928022 17 H 8.950682 7.591862 6.517637 5.089552 4.239308 18 H 6.991045 5.929652 4.638031 3.623451 2.643966 19 C 6.835532 5.403402 4.614869 3.243348 2.553256 20 H 7.906492 6.464024 5.641614 4.216816 3.512657 21 H 6.471708 4.977955 4.333472 2.957443 2.829257 22 H 6.810452 5.438668 4.816111 3.651645 2.801489 23 H 4.692883 3.532572 2.773810 2.164870 1.099427 24 H 4.891152 3.919805 2.719332 2.168952 1.096138 25 H 4.522540 3.278504 2.137412 1.099426 2.161623 26 H 4.244300 2.745854 2.158406 1.094517 2.183429 27 H 2.631330 2.081126 1.091862 2.190615 2.859909 28 C 2.537428 1.509582 2.531312 3.151832 4.213388 29 H 3.499578 2.187848 2.717478 2.765779 3.791189 30 H 2.803191 2.158028 3.244234 3.905280 5.145712 31 H 2.791665 2.156867 3.252625 3.916860 4.694720 32 H 1.094472 2.171768 2.608001 4.109276 4.870179 33 H 1.099297 2.165187 3.212711 4.583448 5.267068 34 H 1.099281 2.165239 3.210915 4.585099 5.685123 6 7 8 9 10 6 C 0.000000 7 C 1.356886 0.000000 8 C 2.496729 1.445816 0.000000 9 C 3.761130 2.513147 1.358979 0.000000 10 C 4.482457 3.125678 2.540918 1.478749 0.000000 11 C 5.979447 4.626226 3.842880 2.538154 1.523703 12 H 6.576686 5.225460 4.671949 3.458583 2.151628 13 H 6.364647 5.046240 4.120417 2.812174 2.169132 14 H 6.364287 5.043961 4.119705 2.812495 2.169029 15 O 4.265971 2.978994 2.987627 2.393664 1.227000 16 H 4.594441 3.460109 2.097811 1.088395 2.179382 17 H 2.739427 2.169281 1.088872 2.077940 3.476330 18 H 2.104291 1.084826 2.148384 2.736633 2.789522 19 C 1.507428 2.543797 3.074526 4.432633 5.481404 20 H 2.188906 2.731967 2.702263 3.988901 5.238659 21 H 2.158712 3.256102 3.819460 5.149224 6.177195 22 H 2.148993 3.262905 3.850430 5.183372 6.202375 23 H 2.150499 3.260135 4.549936 5.733725 6.213563 24 H 2.144158 2.565987 4.007132 4.924723 5.036305 25 H 2.762162 3.333792 4.505266 5.470418 5.762970 26 H 2.821380 3.941759 5.052091 6.261751 6.856746 27 H 4.246142 4.848781 6.255964 7.135581 7.101506 28 C 5.316598 6.495487 7.717630 8.927151 9.402818 29 H 4.652526 5.886314 7.000811 8.255576 8.868790 30 H 6.189359 7.324261 8.505198 9.689276 10.153789 31 H 5.822450 7.062468 8.292612 9.537939 10.043143 32 H 6.342505 7.076646 8.498493 9.406384 9.338229 33 H 6.721315 7.699053 9.103020 10.166155 10.303496 34 H 7.056074 7.955205 9.313526 10.325019 10.427397 11 12 13 14 15 11 C 0.000000 12 H 1.091562 0.000000 13 H 1.097583 1.787791 0.000000 14 H 1.097585 1.787738 1.763716 0.000000 15 O 2.391881 2.511676 3.114673 3.114154 0.000000 16 H 2.628210 3.695469 2.635968 2.638086 3.306373 17 H 4.604763 5.534377 4.743629 4.743914 4.057076 18 H 4.303788 4.697181 4.844977 4.839658 2.244757 19 C 6.887918 7.630855 7.153459 7.152696 5.513321 20 H 6.521606 7.374056 6.701285 6.691444 5.513376 21 H 7.578391 8.308200 7.738264 7.938337 6.173423 22 H 7.608611 8.333261 7.969625 7.775236 6.187166 23 H 7.728510 8.162546 8.255724 8.095736 5.702342 24 H 6.530359 6.803880 7.100868 7.038581 4.294839 25 H 7.194225 7.548170 7.414034 7.909670 5.204258 26 H 8.338372 8.826527 8.572242 8.907510 6.445078 27 H 8.525613 8.643139 8.974700 9.215162 6.211225 28 C 10.902777 11.283425 11.208234 11.480791 8.820422 29 H 10.363047 10.832713 10.616171 10.905531 8.409688 30 H 11.628575 11.996584 11.866020 12.261269 9.573492 31 H 11.560379 11.950125 11.928709 12.070456 9.458811 32 H 10.739927 10.783382 11.215661 11.425505 8.389177 33 H 11.773017 11.930752 12.262865 12.362820 9.455429 34 H 11.856332 11.992890 12.218704 12.565827 9.585040 16 17 18 19 20 16 H 0.000000 17 H 2.335779 0.000000 18 H 3.808483 3.097181 0.000000 19 C 5.004226 2.733802 3.508102 0.000000 20 H 4.351853 2.016717 3.807315 1.091669 0.000000 21 H 5.697333 3.451451 4.144229 1.097938 1.766359 22 H 5.740314 3.494586 4.140112 1.098591 1.769982 23 H 6.624085 4.795099 3.508023 2.729635 3.754519 24 H 5.951983 4.626404 2.273571 3.466927 4.308678 25 H 6.373282 4.910342 3.356669 3.587268 4.386399 26 H 7.063183 5.136433 4.322770 2.952600 3.917322 27 H 8.163660 6.820067 4.494836 5.237569 6.221756 28 C 9.771045 7.805962 6.707660 5.343815 6.367849 29 H 9.032146 6.978982 6.250935 4.468663 5.444177 30 H 10.513506 8.577350 7.525106 6.179346 7.154555 31 H 10.376528 8.341122 7.298978 5.753532 6.787771 32 H 10.436333 9.007883 6.735381 7.128740 8.181733 33 H 11.148161 9.445628 7.561392 7.194116 8.283686 34 H 11.293096 9.671600 7.794489 7.553597 8.602341 21 22 23 24 25 21 H 0.000000 22 H 1.757883 0.000000 23 H 3.045543 2.527830 0.000000 24 H 3.861403 3.713524 1.763586 0.000000 25 H 3.278262 4.251534 3.059381 2.514930 0.000000 26 H 2.344771 3.324693 2.508828 3.074692 1.757662 27 H 5.111778 5.475777 3.215885 2.602019 2.504898 28 C 4.719360 5.275616 3.965560 4.830721 3.933410 29 H 3.746224 4.445409 3.589931 4.602113 3.545775 30 H 5.436559 6.196521 5.007715 5.741434 4.491091 31 H 5.221295 5.475657 4.196405 5.300106 4.825926 32 H 6.882363 7.163753 4.848898 4.685762 4.565004 33 H 6.886650 7.001874 4.903865 5.351065 5.329665 34 H 7.065383 7.592390 5.624657 5.800148 5.040998 26 27 28 29 30 26 H 0.000000 27 H 3.093000 0.000000 28 C 2.758253 3.493167 0.000000 29 H 2.045366 3.797573 1.092471 0.000000 30 H 3.460418 4.124399 1.099012 1.770163 0.000000 31 H 3.535548 4.127546 1.098961 1.770381 1.758789 32 H 4.670267 2.285033 3.489119 4.341036 3.806019 33 H 4.818499 3.404992 2.808851 3.815554 3.165301 34 H 4.775140 3.406551 2.807994 3.820504 2.625998 31 32 33 34 31 H 0.000000 32 H 3.797939 0.000000 33 H 2.614264 1.775318 0.000000 34 H 3.146641 1.775026 1.759935 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 -5.361162 -1.699146 0.246927 2 6 0 -4.367951 -0.624813 -0.130043 3 6 0 -3.053556 -0.893103 -0.174517 4 6 0 -1.914672 0.029824 -0.515259 5 6 0 -0.959867 0.241589 0.692685 6 6 0 0.251168 1.087971 0.368458 7 6 0 1.465010 0.493947 0.246539 8 6 0 2.706160 1.159517 -0.080488 9 6 0 3.933245 0.591498 -0.216286 10 6 0 4.275567 -0.838696 -0.061180 11 6 0 5.744198 -1.186043 -0.271289 12 1 0 5.889853 -2.259282 -0.135460 13 1 0 6.069835 -0.896644 -1.278709 14 1 0 6.376617 -0.637743 0.438716 15 8 0 3.463249 -1.715254 0.216875 16 1 0 4.766360 1.245671 -0.466448 17 1 0 2.663389 2.236139 -0.237644 18 1 0 1.537469 -0.577037 0.403347 19 6 0 -0.016139 2.561443 0.195924 20 1 0 0.878745 3.149188 -0.017338 21 1 0 -0.730026 2.737634 -0.619422 22 1 0 -0.478422 2.970469 1.104711 23 1 0 -1.534786 0.709079 1.504880 24 1 0 -0.634006 -0.739489 1.057129 25 1 0 -1.327638 -0.404813 -1.336977 26 1 0 -2.280731 0.997256 -0.873090 27 1 0 -2.743468 -1.908507 0.080362 28 6 0 -4.990229 0.714985 -0.440767 29 1 0 -4.259602 1.484719 -0.699971 30 1 0 -5.697677 0.629162 -1.277415 31 1 0 -5.571064 1.079351 0.418060 32 1 0 -4.869730 -2.653006 0.462601 33 1 0 -5.942653 -1.407614 1.133116 34 1 0 -6.089088 -1.866333 -0.559665 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4951948 0.2004558 0.1807702 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 809.3597835419 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= 1.51D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513764/Gau-14317.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000043 0.000002 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -582.617219119 A.U. after 7 cycles NFock= 7 Conv=0.45D-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 0.000000274 0.000002102 -0.000000023 2 6 -0.000000722 -0.000001757 -0.000000144 3 6 0.000000230 -0.000002914 -0.000000062 4 6 -0.000000314 -0.000001018 0.000001366 5 6 -0.000000861 0.000006581 -0.000000871 6 6 0.000002454 -0.000001146 0.000000186 7 6 -0.000001475 -0.000003758 0.000000150 8 6 0.000001301 0.000000312 0.000009335 9 6 0.000001006 -0.000001697 -0.000010069 10 6 -0.000005100 0.000003223 0.000004198 11 6 0.000001897 -0.000002710 0.000004117 12 1 -0.000000743 -0.000000303 -0.000000129 13 1 -0.000000410 0.000000379 -0.000000648 14 1 -0.000000217 0.000000098 0.000000379 15 8 -0.000005394 -0.000001200 -0.000002022 16 1 -0.000000110 -0.000000268 0.000002955 17 1 0.000001293 0.000001180 -0.000000737 18 1 0.000001943 0.000001018 -0.000002609 19 6 0.000002390 0.000003067 -0.000000728 20 1 -0.000001048 0.000000846 -0.000000079 21 1 -0.000000211 -0.000000718 -0.000000604 22 1 0.000000039 -0.000001073 0.000000265 23 1 0.000000037 -0.000001639 0.000000103 24 1 0.000000208 0.000000312 0.000000075 25 1 0.000000465 0.000001251 0.000000039 26 1 0.000001167 -0.000000509 -0.000001507 27 1 0.000000414 -0.000000957 0.000000174 28 6 -0.000000048 0.000000836 -0.000000743 29 1 -0.000000311 0.000001298 -0.000000934 30 1 -0.000000427 -0.000000331 -0.000000908 31 1 0.000000725 -0.000000568 0.000000112 32 1 0.000000539 -0.000000515 -0.000000192 33 1 0.000000247 0.000000268 0.000000425 34 1 0.000000764 0.000000307 -0.000000867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010069 RMS 0.000002128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013333 RMS 0.000002397 Search for a local minimum. Step number 18 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 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.16D-08 DEPred=-1.42D-08 R= 1.52D+00 Trust test= 1.52D+00 RLast= 3.54D-03 DXMaxT set to 4.28D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00026 0.00112 0.00202 0.00259 0.00478 Eigenvalues --- 0.00535 0.00631 0.00913 0.01301 0.01386 Eigenvalues --- 0.01491 0.01607 0.01865 0.02082 0.02259 Eigenvalues --- 0.02649 0.02710 0.02853 0.03756 0.04012 Eigenvalues --- 0.04131 0.05379 0.05461 0.06765 0.06826 Eigenvalues --- 0.06985 0.07173 0.07232 0.07271 0.07282 Eigenvalues --- 0.07324 0.09141 0.09414 0.12787 0.12925 Eigenvalues --- 0.14547 0.15832 0.15975 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16043 Eigenvalues --- 0.16055 0.16076 0.16120 0.16212 0.16443 Eigenvalues --- 0.17069 0.20162 0.21080 0.21930 0.22319 Eigenvalues --- 0.22793 0.23167 0.24991 0.25011 0.25800 Eigenvalues --- 0.26590 0.26960 0.29750 0.30818 0.31292 Eigenvalues --- 0.31340 0.31462 0.31962 0.32361 0.33051 Eigenvalues --- 0.33511 0.33707 0.33722 0.33734 0.33748 Eigenvalues --- 0.33758 0.33783 0.33850 0.33899 0.33953 Eigenvalues --- 0.34042 0.34205 0.34270 0.34312 0.34538 Eigenvalues --- 0.34580 0.34776 0.35214 0.35298 0.36834 Eigenvalues --- 0.39540 0.43445 0.56069 0.56899 0.59930 Eigenvalues --- 0.90630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.17862141D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.43377 -0.56625 0.13249 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039272 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85516 -0.00000 0.00000 -0.00000 -0.00000 2.85515 R2 2.06825 0.00000 -0.00000 0.00000 0.00000 2.06825 R3 2.07737 -0.00000 0.00000 -0.00000 -0.00000 2.07737 R4 2.07734 0.00000 -0.00000 0.00000 0.00000 2.07734 R5 2.53645 0.00000 -0.00000 0.00001 0.00000 2.53646 R6 2.85270 0.00000 -0.00000 0.00001 0.00000 2.85270 R7 2.84399 0.00000 -0.00000 0.00001 0.00000 2.84399 R8 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R9 2.93707 -0.00000 0.00001 -0.00001 -0.00000 2.93706 R10 2.07761 0.00000 -0.00000 0.00000 0.00000 2.07762 R11 2.06834 -0.00000 0.00000 -0.00001 -0.00000 2.06833 R12 2.85848 0.00000 -0.00001 0.00001 -0.00000 2.85848 R13 2.07762 0.00000 -0.00000 0.00000 0.00000 2.07762 R14 2.07140 0.00000 -0.00000 0.00000 0.00000 2.07140 R15 2.56414 -0.00000 0.00001 -0.00001 0.00000 2.56414 R16 2.84863 -0.00000 0.00000 -0.00001 -0.00001 2.84862 R17 2.73220 0.00000 -0.00001 0.00000 -0.00000 2.73219 R18 2.05002 0.00000 -0.00001 0.00001 0.00000 2.05003 R19 2.56810 -0.00001 0.00000 -0.00001 -0.00001 2.56809 R20 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R21 2.79443 -0.00001 0.00002 -0.00003 -0.00001 2.79442 R22 2.05677 0.00000 -0.00000 0.00001 0.00000 2.05677 R23 2.87938 0.00000 0.00001 0.00000 0.00001 2.87939 R24 2.31869 0.00000 -0.00001 0.00000 -0.00000 2.31869 R25 2.06275 -0.00000 0.00000 0.00000 0.00000 2.06275 R26 2.07413 -0.00000 -0.00000 -0.00000 -0.00000 2.07413 R27 2.07414 -0.00000 -0.00000 -0.00000 -0.00000 2.07413 R28 2.06296 -0.00000 -0.00000 0.00000 -0.00000 2.06296 R29 2.07480 -0.00000 -0.00001 -0.00000 -0.00001 2.07479 R30 2.07604 0.00000 0.00001 0.00000 0.00001 2.07604 R31 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R32 2.07683 0.00000 -0.00000 0.00000 -0.00000 2.07683 R33 2.07674 0.00000 0.00000 -0.00000 0.00000 2.07674 A1 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A2 1.93937 -0.00000 0.00001 -0.00001 -0.00000 1.93937 A3 1.93946 0.00000 -0.00001 0.00001 0.00000 1.93947 A4 1.88576 0.00000 -0.00000 0.00000 0.00000 1.88576 A5 1.88533 -0.00000 -0.00000 -0.00000 -0.00000 1.88533 A6 1.85622 0.00000 -0.00000 0.00000 0.00000 1.85622 A7 2.10584 -0.00000 0.00001 -0.00001 -0.00000 2.10583 A8 1.99486 -0.00000 0.00000 -0.00001 -0.00001 1.99485 A9 2.18249 0.00000 -0.00001 0.00002 0.00001 2.18250 A10 2.24718 0.00000 -0.00001 0.00002 0.00001 2.24719 A11 2.04458 -0.00000 0.00000 -0.00001 -0.00001 2.04458 A12 1.99133 -0.00000 0.00001 -0.00001 -0.00001 1.99132 A13 1.95248 -0.00000 0.00000 -0.00001 -0.00001 1.95246 A14 1.90799 0.00000 -0.00000 0.00001 0.00001 1.90800 A15 1.94225 0.00000 -0.00000 0.00000 0.00000 1.94225 A16 1.88255 0.00000 -0.00000 -0.00000 -0.00000 1.88255 A17 1.91678 0.00000 0.00001 0.00000 0.00001 1.91678 A18 1.85840 -0.00000 0.00000 -0.00000 -0.00000 1.85840 A19 1.98393 0.00001 -0.00001 0.00002 0.00001 1.98394 A20 1.88687 -0.00000 0.00001 -0.00000 0.00000 1.88688 A21 1.89556 -0.00000 -0.00001 -0.00000 -0.00001 1.89555 A22 1.91674 -0.00000 0.00001 -0.00000 0.00000 1.91674 A23 1.91141 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A24 1.86546 0.00000 0.00000 -0.00001 -0.00000 1.86546 A25 2.08347 0.00000 -0.00000 0.00000 -0.00000 2.08347 A26 2.01473 -0.00000 -0.00001 0.00000 -0.00000 2.01473 A27 2.18496 0.00000 0.00001 -0.00001 0.00000 2.18496 A28 2.19782 0.00000 -0.00001 0.00002 0.00001 2.19783 A29 2.07027 -0.00000 0.00000 -0.00001 -0.00001 2.07026 A30 2.01509 -0.00000 0.00001 -0.00001 -0.00001 2.01509 A31 2.22096 -0.00001 0.00006 -0.00010 -0.00004 2.22093 A32 2.04215 0.00001 -0.00004 0.00006 0.00001 2.04216 A33 2.02008 0.00001 -0.00002 0.00004 0.00002 2.02010 A34 2.21780 -0.00001 0.00010 -0.00011 -0.00002 2.21778 A35 2.05207 0.00000 -0.00005 0.00006 0.00001 2.05208 A36 2.01332 0.00001 -0.00005 0.00006 0.00001 2.01333 A37 2.01434 0.00000 -0.00003 0.00003 -0.00001 2.01433 A38 2.16693 -0.00001 0.00004 -0.00005 -0.00001 2.16692 A39 2.10192 0.00000 -0.00001 0.00002 0.00002 2.10194 A40 1.91303 -0.00000 0.00001 -0.00000 0.00000 1.91303 A41 1.93095 -0.00000 -0.00001 -0.00000 -0.00001 1.93095 A42 1.93081 0.00000 -0.00000 0.00000 -0.00000 1.93081 A43 1.91120 0.00000 -0.00000 0.00000 -0.00000 1.91120 A44 1.91111 0.00000 -0.00000 0.00000 0.00000 1.91111 A45 1.86615 0.00000 0.00001 0.00000 0.00001 1.86616 A46 1.98587 0.00000 0.00001 0.00000 0.00001 1.98589 A47 1.93602 0.00000 0.00001 -0.00000 0.00001 1.93602 A48 1.92183 -0.00000 -0.00002 -0.00000 -0.00002 1.92181 A49 1.87709 -0.00000 0.00001 0.00000 0.00001 1.87710 A50 1.88188 -0.00000 -0.00001 -0.00000 -0.00001 1.88187 A51 1.85559 0.00000 -0.00001 0.00000 -0.00001 1.85559 A52 1.98066 0.00000 -0.00001 0.00001 0.00000 1.98067 A53 1.93129 0.00000 -0.00000 0.00001 0.00000 1.93130 A54 1.92973 -0.00000 0.00001 -0.00001 -0.00000 1.92973 A55 1.88063 -0.00000 0.00000 -0.00000 -0.00000 1.88063 A56 1.88103 -0.00000 0.00000 -0.00000 0.00000 1.88104 A57 1.85521 -0.00000 0.00000 -0.00000 -0.00000 1.85521 D1 0.00266 0.00000 0.00001 0.00006 0.00007 0.00273 D2 3.14027 0.00000 0.00007 -0.00003 0.00004 3.14031 D3 2.11288 0.00000 0.00001 0.00006 0.00007 2.11295 D4 -1.03270 -0.00000 0.00008 -0.00004 0.00004 -1.03266 D5 -2.10706 0.00000 0.00001 0.00006 0.00007 -2.10699 D6 1.03055 0.00000 0.00008 -0.00004 0.00004 1.03059 D7 -3.13467 -0.00000 0.00005 -0.00011 -0.00006 -3.13473 D8 -0.00929 -0.00000 0.00003 -0.00004 -0.00001 -0.00930 D9 0.01136 -0.00000 -0.00002 -0.00000 -0.00003 0.01133 D10 3.13674 0.00000 -0.00004 0.00006 0.00002 3.13676 D11 3.12958 0.00000 -0.00001 0.00011 0.00010 3.12968 D12 -1.03706 0.00000 -0.00002 0.00012 0.00010 -1.03696 D13 1.01367 0.00000 -0.00001 0.00011 0.00010 1.01377 D14 -0.01620 0.00000 0.00006 0.00002 0.00007 -0.01613 D15 2.10034 0.00000 0.00005 0.00002 0.00007 2.10041 D16 -2.13211 0.00000 0.00005 0.00002 0.00007 -2.13204 D17 2.02178 0.00000 0.00013 0.00014 0.00027 2.02205 D18 -2.17743 0.00000 0.00013 0.00014 0.00027 -2.17716 D19 -0.12959 0.00000 0.00013 0.00014 0.00027 -0.12932 D20 -1.10401 0.00000 0.00015 0.00008 0.00023 -1.10378 D21 0.97996 0.00000 0.00015 0.00008 0.00022 0.98019 D22 3.02780 0.00000 0.00015 0.00008 0.00023 3.02803 D23 3.07328 -0.00000 0.00008 -0.00003 0.00005 3.07333 D24 -1.07710 0.00000 0.00009 -0.00003 0.00006 -1.07704 D25 0.94098 -0.00000 0.00009 -0.00004 0.00005 0.94103 D26 0.97438 0.00000 0.00008 -0.00004 0.00004 0.97442 D27 3.10719 0.00000 0.00009 -0.00004 0.00006 3.10725 D28 -1.15792 -0.00000 0.00010 -0.00004 0.00005 -1.15787 D29 -1.04420 -0.00000 0.00008 -0.00004 0.00004 -1.04415 D30 1.08861 -0.00000 0.00009 -0.00003 0.00006 1.08867 D31 3.10669 -0.00000 0.00009 -0.00004 0.00005 3.10674 D32 -1.85417 -0.00000 0.00029 -0.00012 0.00017 -1.85400 D33 1.27999 -0.00000 0.00033 -0.00008 0.00025 1.28024 D34 2.31281 -0.00000 0.00028 -0.00013 0.00016 2.31297 D35 -0.83622 -0.00000 0.00033 -0.00009 0.00024 -0.83598 D36 0.26934 -0.00000 0.00027 -0.00011 0.00016 0.26950 D37 -2.87969 -0.00000 0.00032 -0.00008 0.00024 -2.87944 D38 3.12228 0.00000 -0.00001 0.00002 0.00002 3.12229 D39 -0.01877 0.00000 -0.00002 0.00002 0.00000 -0.01877 D40 -0.01110 -0.00000 -0.00006 -0.00002 -0.00008 -0.01118 D41 3.13103 -0.00000 -0.00007 -0.00002 -0.00009 3.13094 D42 3.12128 0.00000 0.00083 0.00001 0.00084 3.12212 D43 -1.04276 0.00000 0.00086 0.00001 0.00087 -1.04189 D44 1.00644 0.00000 0.00085 0.00001 0.00086 1.00730 D45 -0.02824 0.00000 0.00088 0.00005 0.00093 -0.02731 D46 2.09091 0.00000 0.00091 0.00005 0.00096 2.09187 D47 -2.14308 0.00000 0.00090 0.00005 0.00095 -2.14213 D48 -3.13495 -0.00000 -0.00011 -0.00003 -0.00014 -3.13509 D49 0.00639 -0.00000 -0.00011 -0.00002 -0.00013 0.00626 D50 0.00611 -0.00000 -0.00010 -0.00003 -0.00013 0.00598 D51 -3.13573 -0.00000 -0.00009 -0.00002 -0.00012 -3.13585 D52 0.00125 0.00000 -0.00002 0.00000 -0.00002 0.00124 D53 -3.14051 0.00000 -0.00002 0.00001 -0.00001 -3.14052 D54 -3.14009 0.00000 -0.00002 -0.00001 -0.00003 -3.14012 D55 0.00133 0.00000 -0.00002 0.00000 -0.00002 0.00131 D56 -3.13956 0.00000 -0.00001 0.00003 0.00002 -3.13954 D57 0.00185 -0.00000 0.00003 -0.00002 0.00000 0.00185 D58 0.00220 0.00000 -0.00000 0.00002 0.00002 0.00221 D59 -3.13958 -0.00000 0.00003 -0.00003 -0.00001 -3.13959 D60 -3.14116 -0.00000 -0.00001 -0.00004 -0.00005 -3.14121 D61 -1.03183 -0.00000 -0.00001 -0.00005 -0.00006 -1.03189 D62 1.03290 -0.00000 -0.00001 -0.00005 -0.00005 1.03284 D63 0.00061 0.00000 -0.00004 0.00001 -0.00003 0.00058 D64 2.10994 -0.00000 -0.00004 0.00000 -0.00004 2.10991 D65 -2.10852 0.00000 -0.00004 0.00001 -0.00003 -2.10855 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001963 0.001800 NO RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-3.456703D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132496 -0.018039 -0.024882 2 6 0 -0.102179 0.014952 1.485336 3 6 0 1.058519 -0.101649 2.149250 4 6 0 1.298136 -0.101274 3.635029 5 6 0 1.864474 -1.461227 4.130418 6 6 0 2.208734 -1.475413 5.603297 7 6 0 3.511169 -1.446060 5.982692 8 6 0 3.998112 -1.431975 7.343967 9 6 0 5.293255 -1.395671 7.753961 10 6 0 6.498549 -1.360872 6.897963 11 6 0 7.827981 -1.326704 7.641691 12 1 0 8.649240 -1.302262 6.923051 13 1 0 7.884410 -0.444889 8.292771 14 1 0 7.932460 -2.207947 8.287590 15 8 0 6.472442 -1.358730 5.671245 16 1 0 5.482495 -1.391040 8.825769 17 1 0 3.251583 -1.452297 8.136384 18 1 0 4.276155 -1.430846 5.213655 19 6 0 1.030776 -1.512464 6.543177 20 1 0 1.310043 -1.541426 7.598123 21 1 0 0.383887 -0.637658 6.395845 22 1 0 0.409394 -2.394316 6.335491 23 1 0 1.119892 -2.240674 3.914080 24 1 0 2.757976 -1.702755 3.543189 25 1 0 2.030022 0.680055 3.885246 26 1 0 0.383656 0.142391 4.184863 27 1 0 1.963577 -0.228585 1.551822 28 6 0 -1.455784 0.190746 2.130075 29 1 0 -1.419911 0.200925 3.221909 30 1 0 -1.922734 1.129758 1.801379 31 1 0 -2.136711 -0.615815 1.824274 32 1 0 0.867387 -0.145379 -0.451365 33 1 0 -0.765734 -0.838894 -0.390474 34 1 0 -0.560761 0.908550 -0.432855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510883 0.000000 3 C 2.480394 1.342235 0.000000 4 C 3.930469 2.568184 1.504977 0.000000 5 C 4.830859 3.611549 2.534372 1.554227 0.000000 6 C 6.267511 4.951677 3.891101 2.567397 1.512643 7 C 7.169832 5.951223 4.745336 3.495352 2.478458 8 C 8.565108 7.295857 6.115232 4.776699 3.857481 9 C 9.583686 8.390246 7.142848 5.882350 4.989078 10 C 9.679863 8.646330 7.330065 6.267186 5.398520 11 C 11.129157 10.128582 8.803027 7.758472 6.921744 12 H 11.271286 10.387065 9.047082 8.142002 7.338741 13 H 11.560118 10.504200 9.189856 8.074134 7.389029 14 H 11.787129 10.759524 9.453400 8.372494 7.393248 15 O 8.824314 7.914194 6.579914 5.700949 4.859838 16 H 10.571059 9.329917 8.112337 6.790887 5.928012 17 H 8.950718 7.591902 6.517634 5.089540 4.239330 18 H 6.991030 5.929629 4.637944 3.623316 2.643961 19 C 6.835635 5.403549 4.614950 3.243496 2.553250 20 H 7.906443 6.463966 5.641493 4.216669 3.512664 21 H 6.471191 4.977475 4.333129 2.957307 2.828880 22 H 6.811364 5.439695 4.816876 3.652451 2.801832 23 H 4.692974 3.532719 2.773774 2.164872 1.099428 24 H 4.891240 3.919918 2.719331 2.168942 1.096138 25 H 4.522490 3.278446 2.137420 1.099428 2.161621 26 H 4.244303 2.745856 2.158406 1.094515 2.183432 27 H 2.631320 2.081124 1.091862 2.190610 2.859787 28 C 2.537424 1.509583 2.531320 3.151862 4.213609 29 H 3.499576 2.187850 2.717492 2.765822 3.791480 30 H 2.803145 2.158031 3.244264 3.905344 5.145928 31 H 2.791701 2.156865 3.252610 3.916856 4.694944 32 H 1.094472 2.171767 2.607995 4.109270 4.870151 33 H 1.099296 2.165184 3.212729 4.583483 5.267234 34 H 1.099281 2.165242 3.210893 4.585075 5.685162 6 7 8 9 10 6 C 0.000000 7 C 1.356886 0.000000 8 C 2.496736 1.445815 0.000000 9 C 3.761115 2.513118 1.358973 0.000000 10 C 4.482387 3.125606 2.540897 1.478742 0.000000 11 C 5.979390 4.626163 3.842866 2.538148 1.523709 12 H 6.576614 5.225392 4.671937 3.458580 2.151636 13 H 6.364632 5.046191 4.120422 2.812185 2.169130 14 H 6.364203 5.043891 4.119667 2.812465 2.169032 15 O 4.265846 2.978886 2.987586 2.393648 1.226998 16 H 4.594449 3.460093 2.097811 1.088396 2.179383 17 H 2.739452 2.169289 1.088872 2.077950 3.476324 18 H 2.104290 1.084828 2.148380 2.736583 2.789413 19 C 1.507426 2.543797 3.074545 4.432648 5.481368 20 H 2.188911 2.731971 2.702274 3.988922 5.238646 21 H 2.158710 3.256394 3.820012 5.149850 6.177722 22 H 2.148980 3.262617 3.849938 5.182803 6.201789 23 H 2.150501 3.260180 4.549974 5.733731 6.213498 24 H 2.144155 2.566003 4.007140 4.924687 5.036197 25 H 2.762188 3.333683 4.505197 5.470310 5.762776 26 H 2.821374 3.941662 5.052014 6.261649 6.856575 27 H 4.246073 4.848701 6.255911 7.135501 7.101357 28 C 5.316770 6.495569 7.717698 8.927169 9.402749 29 H 4.652761 5.886428 7.000907 8.255617 8.868742 30 H 6.189550 7.324310 8.505244 9.689248 10.153640 31 H 5.822612 7.062598 8.292718 9.538016 10.043164 32 H 6.342487 7.076612 8.498468 9.406323 9.338096 33 H 6.721451 7.699207 9.103161 10.166276 10.303571 34 H 7.056097 7.955127 9.313449 10.324867 10.427129 11 12 13 14 15 11 C 0.000000 12 H 1.091562 0.000000 13 H 1.097582 1.787788 0.000000 14 H 1.097584 1.787738 1.763721 0.000000 15 O 2.391896 2.511704 3.114668 3.114174 0.000000 16 H 2.628209 3.695469 2.635997 2.638049 3.306367 17 H 4.604770 5.534382 4.743670 4.743888 4.057042 18 H 4.303681 4.697068 4.844850 4.839580 2.244609 19 C 6.887905 7.630825 7.153537 7.152617 5.513223 20 H 6.521618 7.374058 6.701285 6.691489 5.513311 21 H 7.579013 8.308773 7.739078 7.938858 6.173774 22 H 7.607982 8.332639 7.969133 7.774442 6.186616 23 H 7.728446 8.162451 8.255693 8.095662 5.702214 24 H 6.530244 6.803739 7.100781 7.038455 4.294675 25 H 7.194045 7.547973 7.413881 7.909486 5.203992 26 H 8.338217 8.826357 8.572112 8.907351 6.444843 27 H 8.525468 8.642973 8.974600 9.214988 6.211018 28 C 10.902699 11.283315 11.208125 11.480760 8.820291 29 H 10.362993 10.832628 10.616077 10.905532 8.409578 30 H 11.628409 11.996370 11.865823 12.261161 9.573266 31 H 11.560397 11.950124 11.928685 12.070524 9.458785 32 H 10.739784 10.783210 11.215535 11.425357 8.388994 33 H 11.773086 11.930804 12.262910 12.362915 9.455467 34 H 11.856038 11.992546 12.218398 12.565568 9.584703 16 17 18 19 20 16 H 0.000000 17 H 2.335802 0.000000 18 H 3.808440 3.097184 0.000000 19 C 5.004276 2.733846 3.508101 0.000000 20 H 4.351906 2.016741 3.807326 1.091669 0.000000 21 H 5.698063 3.452071 4.144450 1.097933 1.766362 22 H 5.739722 3.494089 4.139883 1.098596 1.769981 23 H 6.624113 4.795153 3.508092 2.729539 3.754634 24 H 5.951960 4.626426 2.273601 3.466895 4.308716 25 H 6.373208 4.910327 3.356439 3.587510 4.386207 26 H 7.063114 5.136395 4.322618 2.952787 3.917113 27 H 8.163602 6.820036 4.494716 5.237565 6.221609 28 C 9.771084 7.806065 6.707693 5.344097 6.367870 29 H 9.032210 6.979117 6.250991 4.469048 5.444235 30 H 10.513510 8.577462 7.525061 6.179741 7.154601 31 H 10.376619 8.341232 7.299111 5.753694 6.787798 32 H 10.436289 9.007878 6.735323 7.128761 8.181635 33 H 11.148290 9.445761 7.561568 7.194210 8.283724 34 H 11.292970 9.671578 7.794331 7.553762 8.602261 21 22 23 24 25 21 H 0.000000 22 H 1.757879 0.000000 23 H 3.044753 2.528170 0.000000 24 H 3.861137 3.713630 1.763586 0.000000 25 H 3.278603 4.252281 3.059383 2.514897 0.000000 26 H 2.344550 3.325769 2.508857 3.074688 1.757661 27 H 5.111489 5.476254 3.215675 2.601882 2.504977 28 C 4.718838 5.277021 3.965928 4.830943 3.933305 29 H 3.745768 4.447024 3.590419 4.602386 3.545648 30 H 5.436302 6.198071 5.008083 5.741609 4.490992 31 H 5.220455 5.476932 4.196775 5.300383 4.825821 32 H 6.881889 7.164418 4.848828 4.685745 4.565003 33 H 6.885946 7.002775 4.904055 5.351307 5.329656 34 H 7.065002 7.593459 5.624771 5.800159 5.040869 26 27 28 29 30 26 H 0.000000 27 H 3.093005 0.000000 28 C 2.758266 3.493171 0.000000 29 H 2.045376 3.797586 1.092470 0.000000 30 H 3.460539 4.124414 1.099012 1.770160 0.000000 31 H 3.535464 4.127534 1.098961 1.770381 1.758788 32 H 4.670270 2.285019 3.489117 4.341036 3.805996 33 H 4.818478 3.405015 2.808825 3.815558 3.165196 34 H 4.775169 3.406508 2.808010 3.820493 2.625968 31 32 33 34 31 H 0.000000 32 H 3.797953 0.000000 33 H 2.614279 1.775318 0.000000 34 H 3.146735 1.775025 1.759936 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 -5.361150 -1.699106 0.247030 2 6 0 -4.367936 -0.624818 -0.130061 3 6 0 -3.053519 -0.893054 -0.174250 4 6 0 -1.914618 0.029807 -0.515112 5 6 0 -0.959805 0.241679 0.692804 6 6 0 0.251223 1.088044 0.368512 7 6 0 1.465036 0.493992 0.246440 8 6 0 2.706185 1.159531 -0.080648 9 6 0 3.933236 0.591449 -0.216435 10 6 0 4.275473 -0.838747 -0.061232 11 6 0 5.744091 -1.186186 -0.271320 12 1 0 5.889704 -2.259416 -0.135369 13 1 0 6.069718 -0.896923 -1.278782 14 1 0 6.376541 -0.637830 0.438612 15 8 0 3.463099 -1.715224 0.216903 16 1 0 4.766380 1.245564 -0.466658 17 1 0 2.663439 2.236148 -0.237849 18 1 0 1.537474 -0.577007 0.403178 19 6 0 -0.016044 2.561547 0.196205 20 1 0 0.878707 3.149174 -0.017937 21 1 0 -0.730714 2.737825 -0.618430 22 1 0 -0.477377 2.970644 1.105449 23 1 0 -1.534721 0.709218 1.504975 24 1 0 -0.633933 -0.739372 1.057312 25 1 0 -1.327594 -0.404935 -1.336783 26 1 0 -2.280658 0.997205 -0.873051 27 1 0 -2.743427 -1.908374 0.080961 28 6 0 -4.990248 0.714851 -0.441275 29 1 0 -4.259635 1.484536 -0.700661 30 1 0 -5.697616 0.628729 -1.277959 31 1 0 -5.571177 1.079465 0.417383 32 1 0 -4.869694 -2.652863 0.463104 33 1 0 -5.942848 -1.407340 1.133005 34 1 0 -6.088894 -1.866598 -0.559663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4951084 0.2004589 0.1807729 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 809.3607395277 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= 1.51D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513764/Gau-14317.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000018 -0.000001 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -582.617219124 A.U. after 6 cycles NFock= 6 Conv=0.64D-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 0.000000386 0.000000331 -0.000000431 2 6 0.000000318 0.000001216 0.000000897 3 6 -0.000000524 -0.000000677 -0.000000662 4 6 0.000000207 -0.000002511 0.000001466 5 6 -0.000001918 0.000004509 -0.000002258 6 6 0.000003364 -0.000000667 0.000002430 7 6 -0.000004358 -0.000001771 -0.000003339 8 6 -0.000002457 0.000000005 0.000005136 9 6 0.000002162 -0.000000423 -0.000002933 10 6 -0.000002689 0.000000166 0.000008911 11 6 0.000000628 -0.000001597 0.000000080 12 1 -0.000001035 -0.000000253 -0.000000222 13 1 -0.000000196 0.000000296 0.000000085 14 1 -0.000000324 0.000000151 0.000000808 15 8 0.000000715 0.000000107 -0.000005939 16 1 0.000000105 -0.000000234 0.000002226 17 1 0.000001442 0.000000719 -0.000000336 18 1 -0.000000212 0.000000522 -0.000000912 19 6 0.000001988 0.000001029 -0.000001006 20 1 -0.000000586 0.000000543 0.000000194 21 1 -0.000000295 0.000000351 -0.000000486 22 1 -0.000000496 -0.000000182 0.000000162 23 1 0.000000188 -0.000001189 0.000000260 24 1 0.000000251 -0.000000228 0.000000090 25 1 0.000000240 0.000000996 -0.000000731 26 1 0.000000303 -0.000000004 -0.000000934 27 1 0.000000461 -0.000000807 0.000000095 28 6 0.000000480 0.000000004 -0.000000639 29 1 0.000000093 0.000000878 -0.000000188 30 1 0.000000162 -0.000000264 -0.000001075 31 1 0.000000361 -0.000000569 0.000000057 32 1 0.000000481 -0.000000513 -0.000000261 33 1 0.000000048 -0.000000030 -0.000000324 34 1 0.000000705 0.000000095 -0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008911 RMS 0.000001691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006221 RMS 0.000000984 Search for a local minimum. Step number 19 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -4.72D-09 DEPred=-3.46D-09 R= 1.37D+00 Trust test= 1.37D+00 RLast= 2.39D-03 DXMaxT set to 4.28D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00028 0.00119 0.00197 0.00244 0.00306 Eigenvalues --- 0.00533 0.00631 0.00914 0.01314 0.01386 Eigenvalues --- 0.01496 0.01620 0.01865 0.02082 0.02266 Eigenvalues --- 0.02670 0.02715 0.02857 0.03762 0.04015 Eigenvalues --- 0.04133 0.05370 0.05455 0.06780 0.06826 Eigenvalues --- 0.06987 0.07173 0.07232 0.07269 0.07275 Eigenvalues --- 0.07329 0.09164 0.09415 0.12796 0.12929 Eigenvalues --- 0.14567 0.15868 0.15991 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16058 Eigenvalues --- 0.16064 0.16104 0.16119 0.16223 0.16435 Eigenvalues --- 0.17378 0.20078 0.20757 0.21942 0.22354 Eigenvalues --- 0.22896 0.23486 0.24995 0.25034 0.25857 Eigenvalues --- 0.26754 0.27012 0.29828 0.30852 0.31300 Eigenvalues --- 0.31350 0.31469 0.32026 0.32424 0.33101 Eigenvalues --- 0.33512 0.33708 0.33722 0.33734 0.33747 Eigenvalues --- 0.33764 0.33783 0.33845 0.33900 0.33955 Eigenvalues --- 0.34039 0.34192 0.34271 0.34312 0.34549 Eigenvalues --- 0.34581 0.34788 0.35202 0.35341 0.36755 Eigenvalues --- 0.39711 0.42376 0.56569 0.57036 0.61853 Eigenvalues --- 0.92810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.49359605D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.06276 -0.06276 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019642 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85515 0.00000 -0.00000 0.00000 0.00000 2.85516 R2 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 R3 2.07737 0.00000 -0.00000 -0.00000 -0.00000 2.07737 R4 2.07734 0.00000 0.00000 0.00000 0.00000 2.07734 R5 2.53646 -0.00000 0.00000 -0.00000 -0.00000 2.53646 R6 2.85270 -0.00000 0.00000 -0.00000 -0.00000 2.85270 R7 2.84399 0.00000 0.00000 -0.00000 -0.00000 2.84399 R8 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R9 2.93706 -0.00000 -0.00000 -0.00001 -0.00001 2.93706 R10 2.07762 0.00000 0.00000 0.00000 0.00000 2.07762 R11 2.06833 -0.00000 -0.00000 -0.00000 -0.00000 2.06833 R12 2.85848 0.00000 -0.00000 -0.00000 -0.00000 2.85848 R13 2.07762 0.00000 0.00000 0.00000 0.00000 2.07762 R14 2.07140 0.00000 0.00000 -0.00000 -0.00000 2.07140 R15 2.56414 -0.00000 0.00000 -0.00000 -0.00000 2.56414 R16 2.84862 -0.00000 -0.00000 -0.00000 -0.00000 2.84862 R17 2.73219 0.00000 -0.00000 0.00000 0.00000 2.73220 R18 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R19 2.56809 0.00000 -0.00000 -0.00000 -0.00000 2.56809 R20 2.05767 -0.00000 -0.00000 -0.00000 -0.00000 2.05767 R21 2.79442 -0.00000 -0.00000 -0.00001 -0.00001 2.79441 R22 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 R23 2.87939 -0.00000 0.00000 0.00000 0.00000 2.87940 R24 2.31869 0.00001 -0.00000 0.00000 0.00000 2.31869 R25 2.06275 -0.00000 0.00000 0.00000 0.00000 2.06275 R26 2.07413 0.00000 -0.00000 0.00000 0.00000 2.07413 R27 2.07413 -0.00000 -0.00000 -0.00000 -0.00000 2.07413 R28 2.06296 0.00000 -0.00000 -0.00000 -0.00000 2.06295 R29 2.07479 0.00000 -0.00000 -0.00000 -0.00000 2.07479 R30 2.07604 0.00000 0.00000 0.00000 0.00000 2.07605 R31 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R32 2.07683 -0.00000 -0.00000 -0.00000 -0.00000 2.07683 R33 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A1 1.95380 0.00000 -0.00000 0.00000 0.00000 1.95380 A2 1.93937 0.00000 -0.00000 0.00000 0.00000 1.93937 A3 1.93947 -0.00000 0.00000 -0.00000 -0.00000 1.93946 A4 1.88576 -0.00000 0.00000 -0.00000 -0.00000 1.88576 A5 1.88533 0.00000 -0.00000 -0.00000 -0.00000 1.88533 A6 1.85622 0.00000 0.00000 0.00000 0.00000 1.85622 A7 2.10583 -0.00000 -0.00000 -0.00000 -0.00000 2.10583 A8 1.99485 -0.00000 -0.00000 -0.00000 -0.00000 1.99485 A9 2.18250 0.00000 0.00000 0.00000 0.00000 2.18250 A10 2.24719 0.00000 0.00000 0.00000 0.00001 2.24719 A11 2.04458 -0.00000 -0.00000 -0.00000 -0.00000 2.04458 A12 1.99132 -0.00000 -0.00000 -0.00000 -0.00000 1.99131 A13 1.95246 -0.00000 -0.00000 -0.00001 -0.00001 1.95246 A14 1.90800 -0.00000 0.00000 -0.00000 -0.00000 1.90800 A15 1.94225 0.00000 0.00000 -0.00000 -0.00000 1.94225 A16 1.88255 0.00000 -0.00000 0.00001 0.00001 1.88255 A17 1.91678 0.00000 0.00000 0.00001 0.00001 1.91679 A18 1.85840 -0.00000 -0.00000 0.00000 0.00000 1.85840 A19 1.98394 0.00000 0.00000 0.00003 0.00003 1.98397 A20 1.88688 -0.00000 0.00000 -0.00000 -0.00000 1.88687 A21 1.89555 -0.00000 -0.00000 0.00000 -0.00000 1.89554 A22 1.91674 -0.00000 0.00000 -0.00001 -0.00001 1.91673 A23 1.91141 -0.00000 -0.00000 -0.00001 -0.00001 1.91140 A24 1.86546 0.00000 -0.00000 -0.00001 -0.00001 1.86545 A25 2.08347 0.00000 -0.00000 -0.00000 -0.00000 2.08347 A26 2.01473 -0.00000 -0.00000 0.00000 0.00000 2.01473 A27 2.18496 -0.00000 0.00000 -0.00000 -0.00000 2.18496 A28 2.19783 0.00000 0.00000 0.00001 0.00001 2.19784 A29 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 A30 2.01509 0.00000 -0.00000 -0.00000 -0.00000 2.01508 A31 2.22093 -0.00000 -0.00000 -0.00001 -0.00001 2.22091 A32 2.04216 0.00000 0.00000 0.00001 0.00001 2.04217 A33 2.02010 -0.00000 0.00000 0.00000 0.00000 2.02011 A34 2.21778 -0.00000 -0.00000 0.00000 0.00000 2.21779 A35 2.05208 0.00000 0.00000 -0.00000 -0.00000 2.05207 A36 2.01333 0.00000 0.00000 -0.00000 -0.00000 2.01333 A37 2.01433 0.00000 -0.00000 -0.00000 -0.00000 2.01433 A38 2.16692 0.00000 -0.00000 0.00000 -0.00000 2.16692 A39 2.10194 -0.00000 0.00000 0.00000 0.00000 2.10194 A40 1.91303 -0.00000 0.00000 -0.00000 -0.00000 1.91303 A41 1.93095 -0.00000 -0.00000 -0.00001 -0.00001 1.93094 A42 1.93081 0.00000 -0.00000 0.00000 0.00000 1.93081 A43 1.91120 0.00000 -0.00000 -0.00000 -0.00000 1.91119 A44 1.91111 0.00000 0.00000 0.00000 0.00000 1.91112 A45 1.86616 0.00000 0.00000 0.00000 0.00000 1.86616 A46 1.98589 0.00000 0.00000 0.00000 0.00000 1.98589 A47 1.93602 -0.00000 0.00000 0.00001 0.00001 1.93603 A48 1.92181 0.00000 -0.00000 -0.00000 -0.00000 1.92181 A49 1.87710 -0.00000 0.00000 0.00000 0.00000 1.87710 A50 1.88187 -0.00000 -0.00000 -0.00000 -0.00000 1.88187 A51 1.85559 -0.00000 -0.00000 -0.00000 -0.00000 1.85559 A52 1.98067 0.00000 0.00000 0.00000 0.00000 1.98067 A53 1.93130 -0.00000 0.00000 -0.00000 -0.00000 1.93129 A54 1.92973 -0.00000 -0.00000 -0.00000 -0.00000 1.92973 A55 1.88063 0.00000 -0.00000 -0.00000 -0.00000 1.88063 A56 1.88104 -0.00000 0.00000 0.00000 0.00000 1.88104 A57 1.85521 0.00000 -0.00000 0.00000 0.00000 1.85521 D1 0.00273 0.00000 0.00000 0.00007 0.00007 0.00280 D2 3.14031 0.00000 0.00000 0.00008 0.00009 3.14040 D3 2.11295 0.00000 0.00000 0.00007 0.00007 2.11302 D4 -1.03266 0.00000 0.00000 0.00009 0.00009 -1.03257 D5 -2.10699 0.00000 0.00000 0.00007 0.00007 -2.10692 D6 1.03059 0.00000 0.00000 0.00009 0.00009 1.03068 D7 -3.13473 -0.00000 -0.00000 -0.00000 -0.00000 -3.13473 D8 -0.00930 -0.00000 -0.00000 0.00000 0.00000 -0.00930 D9 0.01133 -0.00000 -0.00000 -0.00002 -0.00002 0.01131 D10 3.13676 -0.00000 0.00000 -0.00002 -0.00002 3.13674 D11 3.12968 0.00000 0.00001 0.00017 0.00018 3.12986 D12 -1.03696 0.00000 0.00001 0.00017 0.00018 -1.03678 D13 1.01377 0.00000 0.00001 0.00017 0.00017 1.01394 D14 -0.01613 0.00000 0.00000 0.00019 0.00019 -0.01594 D15 2.10041 0.00000 0.00000 0.00019 0.00019 2.10061 D16 -2.13204 0.00000 0.00000 0.00019 0.00019 -2.13185 D17 2.02205 0.00000 0.00002 0.00012 0.00014 2.02219 D18 -2.17716 0.00000 0.00002 0.00012 0.00014 -2.17703 D19 -0.12932 0.00000 0.00002 0.00012 0.00014 -0.12919 D20 -1.10378 0.00000 0.00001 0.00011 0.00013 -1.10365 D21 0.98019 0.00000 0.00001 0.00011 0.00013 0.98031 D22 3.02803 0.00000 0.00001 0.00012 0.00013 3.02816 D23 3.07333 -0.00000 0.00000 -0.00006 -0.00005 3.07327 D24 -1.07704 -0.00000 0.00000 -0.00005 -0.00005 -1.07709 D25 0.94103 -0.00000 0.00000 -0.00006 -0.00006 0.94097 D26 0.97442 0.00000 0.00000 -0.00005 -0.00005 0.97437 D27 3.10725 0.00000 0.00000 -0.00005 -0.00005 3.10720 D28 -1.15787 0.00000 0.00000 -0.00006 -0.00006 -1.15793 D29 -1.04415 -0.00000 0.00000 -0.00006 -0.00006 -1.04421 D30 1.08867 -0.00000 0.00000 -0.00006 -0.00006 1.08861 D31 3.10674 -0.00000 0.00000 -0.00007 -0.00007 3.10667 D32 -1.85400 -0.00000 0.00001 -0.00024 -0.00023 -1.85423 D33 1.28024 -0.00000 0.00002 -0.00021 -0.00019 1.28005 D34 2.31297 -0.00000 0.00001 -0.00025 -0.00024 2.31273 D35 -0.83598 -0.00000 0.00002 -0.00022 -0.00020 -0.83618 D36 0.26950 0.00000 0.00001 -0.00023 -0.00022 0.26928 D37 -2.87944 0.00000 0.00002 -0.00020 -0.00018 -2.87963 D38 3.12229 0.00000 0.00000 0.00003 0.00003 3.12232 D39 -0.01877 0.00000 0.00000 0.00003 0.00003 -0.01874 D40 -0.01118 0.00000 -0.00000 -0.00001 -0.00002 -0.01120 D41 3.13094 0.00000 -0.00001 -0.00001 -0.00001 3.13093 D42 3.12212 0.00000 0.00005 -0.00003 0.00002 3.12214 D43 -1.04189 0.00000 0.00005 -0.00002 0.00003 -1.04186 D44 1.00730 0.00000 0.00005 -0.00002 0.00003 1.00733 D45 -0.02731 0.00000 0.00006 0.00001 0.00006 -0.02724 D46 2.09187 0.00000 0.00006 0.00001 0.00007 2.09194 D47 -2.14213 0.00000 0.00006 0.00001 0.00007 -2.14206 D48 -3.13509 -0.00000 -0.00001 -0.00004 -0.00005 -3.13514 D49 0.00626 -0.00000 -0.00001 -0.00004 -0.00005 0.00621 D50 0.00598 -0.00000 -0.00001 -0.00004 -0.00005 0.00593 D51 -3.13585 -0.00000 -0.00001 -0.00004 -0.00005 -3.13590 D52 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D53 -3.14052 0.00000 -0.00000 0.00000 0.00000 -3.14052 D54 -3.14012 0.00000 -0.00000 0.00000 0.00000 -3.14012 D55 0.00131 0.00000 -0.00000 0.00000 0.00000 0.00131 D56 -3.13954 0.00000 0.00000 0.00000 0.00001 -3.13953 D57 0.00185 0.00000 0.00000 0.00001 0.00001 0.00185 D58 0.00221 -0.00000 0.00000 0.00000 0.00000 0.00222 D59 -3.13959 -0.00000 -0.00000 0.00000 0.00000 -3.13958 D60 -3.14121 0.00000 -0.00000 -0.00006 -0.00006 -3.14127 D61 -1.03189 -0.00000 -0.00000 -0.00007 -0.00007 -1.03196 D62 1.03284 -0.00000 -0.00000 -0.00007 -0.00007 1.03277 D63 0.00058 0.00000 -0.00000 -0.00006 -0.00006 0.00052 D64 2.10991 -0.00000 -0.00000 -0.00007 -0.00007 2.10983 D65 -2.10855 -0.00000 -0.00000 -0.00007 -0.00007 -2.10862 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000745 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-1.139628D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5109 -DE/DX = 0.0 ! ! R2 R(1,32) 1.0945 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0993 -DE/DX = 0.0 ! ! R4 R(1,34) 1.0993 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3422 -DE/DX = 0.0 ! ! R6 R(2,28) 1.5096 -DE/DX = 0.0 ! ! R7 R(3,4) 1.505 -DE/DX = 0.0 ! ! R8 R(3,27) 1.0919 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5542 -DE/DX = 0.0 ! ! R10 R(4,25) 1.0994 -DE/DX = 0.0 ! ! R11 R(4,26) 1.0945 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5126 -DE/DX = 0.0 ! ! R13 R(5,23) 1.0994 -DE/DX = 0.0 ! ! R14 R(5,24) 1.0961 -DE/DX = 0.0 ! ! R15 R(6,7) 1.3569 -DE/DX = 0.0 ! ! R16 R(6,19) 1.5074 -DE/DX = 0.0 ! ! R17 R(7,8) 1.4458 -DE/DX = 0.0 ! ! R18 R(7,18) 1.0848 -DE/DX = 0.0 ! ! R19 R(8,9) 1.359 -DE/DX = 0.0 ! ! R20 R(8,17) 1.0889 -DE/DX = 0.0 ! ! R21 R(9,10) 1.4787 -DE/DX = 0.0 ! ! R22 R(9,16) 1.0884 -DE/DX = 0.0 ! ! R23 R(10,11) 1.5237 -DE/DX = 0.0 ! ! R24 R(10,15) 1.227 -DE/DX = 0.0 ! ! R25 R(11,12) 1.0916 -DE/DX = 0.0 ! ! R26 R(11,13) 1.0976 -DE/DX = 0.0 ! ! R27 R(11,14) 1.0976 -DE/DX = 0.0 ! ! R28 R(19,20) 1.0917 -DE/DX = 0.0 ! ! R29 R(19,21) 1.0979 -DE/DX = 0.0 ! ! R30 R(19,22) 1.0986 -DE/DX = 0.0 ! ! R31 R(28,29) 1.0925 -DE/DX = 0.0 ! ! R32 R(28,30) 1.099 -DE/DX = 0.0 ! ! R33 R(28,31) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,32) 111.9444 -DE/DX = 0.0 ! ! A2 A(2,1,33) 111.1178 -DE/DX = 0.0 ! ! A3 A(2,1,34) 111.1233 -DE/DX = 0.0 ! ! A4 A(32,1,33) 108.0462 -DE/DX = 0.0 ! ! A5 A(32,1,34) 108.0213 -DE/DX = 0.0 ! ! A6 A(33,1,34) 106.3535 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.6552 -DE/DX = 0.0 ! ! A8 A(1,2,28) 114.2966 -DE/DX = 0.0 ! ! A9 A(3,2,28) 125.0478 -DE/DX = 0.0 ! ! A10 A(2,3,4) 128.7544 -DE/DX = 0.0 ! ! A11 A(2,3,27) 117.1457 -DE/DX = 0.0 ! ! A12 A(4,3,27) 114.0941 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.868 -DE/DX = 0.0 ! ! A14 A(3,4,25) 109.3205 -DE/DX = 0.0 ! ! A15 A(3,4,26) 111.283 -DE/DX = 0.0 ! ! A16 A(5,4,25) 107.862 -DE/DX = 0.0 ! ! A17 A(5,4,26) 109.8236 -DE/DX = 0.0 ! ! A18 A(25,4,26) 106.4785 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.6716 -DE/DX = 0.0 ! ! A20 A(4,5,23) 108.11 -DE/DX = 0.0 ! ! A21 A(4,5,24) 108.6068 -DE/DX = 0.0 ! ! A22 A(6,5,23) 109.8211 -DE/DX = 0.0 ! ! A23 A(6,5,24) 109.5154 -DE/DX = 0.0 ! ! A24 A(23,5,24) 106.8828 -DE/DX = 0.0 ! ! A25 A(5,6,7) 119.374 -DE/DX = 0.0 ! ! A26 A(5,6,19) 115.4355 -DE/DX = 0.0 ! ! A27 A(7,6,19) 125.189 -DE/DX = 0.0 ! ! A28 A(6,7,8) 125.9265 -DE/DX = 0.0 ! ! A29 A(6,7,18) 118.6174 -DE/DX = 0.0 ! ! A30 A(8,7,18) 115.456 -DE/DX = 0.0 ! ! A31 A(7,8,9) 127.2496 -DE/DX = 0.0 ! ! A32 A(7,8,17) 117.0071 -DE/DX = 0.0 ! ! A33 A(9,8,17) 115.7432 -DE/DX = 0.0 ! ! A34 A(8,9,10) 127.0696 -DE/DX = 0.0 ! ! A35 A(8,9,16) 117.5753 -DE/DX = 0.0 ! ! A36 A(10,9,16) 115.3551 -DE/DX = 0.0 ! ! A37 A(9,10,11) 115.4127 -DE/DX = 0.0 ! ! A38 A(9,10,15) 124.1552 -DE/DX = 0.0 ! ! A39 A(11,10,15) 120.4321 -DE/DX = 0.0 ! ! A40 A(10,11,12) 109.6088 -DE/DX = 0.0 ! ! A41 A(10,11,13) 110.635 -DE/DX = 0.0 ! ! A42 A(10,11,14) 110.6271 -DE/DX = 0.0 ! ! A43 A(12,11,13) 109.5035 -DE/DX = 0.0 ! ! A44 A(12,11,14) 109.4987 -DE/DX = 0.0 ! ! A45 A(13,11,14) 106.9229 -DE/DX = 0.0 ! ! A46 A(6,19,20) 113.7829 -DE/DX = 0.0 ! ! A47 A(6,19,21) 110.926 -DE/DX = 0.0 ! ! A48 A(6,19,22) 110.1117 -DE/DX = 0.0 ! ! A49 A(20,19,21) 107.5501 -DE/DX = 0.0 ! ! A50 A(20,19,22) 107.8235 -DE/DX = 0.0 ! ! A51 A(21,19,22) 106.3173 -DE/DX = 0.0 ! ! A52 A(2,28,29) 113.4838 -DE/DX = 0.0 ! ! A53 A(2,28,30) 110.6551 -DE/DX = 0.0 ! ! A54 A(2,28,31) 110.5653 -DE/DX = 0.0 ! ! A55 A(29,28,30) 107.7521 -DE/DX = 0.0 ! ! A56 A(29,28,31) 107.7754 -DE/DX = 0.0 ! ! A57 A(30,28,31) 106.2958 -DE/DX = 0.0 ! ! D1 D(32,1,2,3) 0.1566 -DE/DX = 0.0 ! ! D2 D(32,1,2,28) 179.9266 -DE/DX = 0.0 ! ! D3 D(33,1,2,3) 121.063 -DE/DX = 0.0 ! ! D4 D(33,1,2,28) -59.167 -DE/DX = 0.0 ! ! D5 D(34,1,2,3) -120.7216 -DE/DX = 0.0 ! ! D6 D(34,1,2,28) 59.0484 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.6067 -DE/DX = 0.0 ! ! D8 D(1,2,3,27) -0.5329 -DE/DX = 0.0 ! ! D9 D(28,2,3,4) 0.6493 -DE/DX = 0.0 ! ! D10 D(28,2,3,27) 179.7231 -DE/DX = 0.0 ! ! D11 D(1,2,28,29) 179.3176 -DE/DX = 0.0 ! ! D12 D(1,2,28,30) -59.4134 -DE/DX = 0.0 ! ! D13 D(1,2,28,31) 58.0845 -DE/DX = 0.0 ! ! D14 D(3,2,28,29) -0.9241 -DE/DX = 0.0 ! ! D15 D(3,2,28,30) 120.3449 -DE/DX = 0.0 ! ! D16 D(3,2,28,31) -122.1571 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 115.8551 -DE/DX = 0.0 ! ! D18 D(2,3,4,25) -124.7423 -DE/DX = 0.0 ! ! D19 D(2,3,4,26) -7.4096 -DE/DX = 0.0 ! ! D20 D(27,3,4,5) -63.2421 -DE/DX = 0.0 ! ! D21 D(27,3,4,25) 56.1605 -DE/DX = 0.0 ! ! D22 D(27,3,4,26) 173.4932 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 176.0886 -DE/DX = 0.0 ! ! D24 D(3,4,5,23) -61.7098 -DE/DX = 0.0 ! ! D25 D(3,4,5,24) 53.9171 -DE/DX = 0.0 ! ! D26 D(25,4,5,6) 55.8304 -DE/DX = 0.0 ! ! D27 D(25,4,5,23) 178.032 -DE/DX = 0.0 ! ! D28 D(25,4,5,24) -66.3411 -DE/DX = 0.0 ! ! D29 D(26,4,5,6) -59.8254 -DE/DX = 0.0 ! ! D30 D(26,4,5,23) 62.3762 -DE/DX = 0.0 ! ! D31 D(26,4,5,24) 178.0031 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -106.2264 -DE/DX = 0.0 ! ! D33 D(4,5,6,19) 73.3526 -DE/DX = 0.0 ! ! D34 D(23,5,6,7) 132.5232 -DE/DX = 0.0 ! ! D35 D(23,5,6,19) -47.8979 -DE/DX = 0.0 ! ! D36 D(24,5,6,7) 15.4411 -DE/DX = 0.0 ! ! D37 D(24,5,6,19) -164.98 -DE/DX = 0.0 ! ! D38 D(5,6,7,8) 178.8941 -DE/DX = 0.0 ! ! D39 D(5,6,7,18) -1.0755 -DE/DX = 0.0 ! ! D40 D(19,6,7,8) -0.6406 -DE/DX = 0.0 ! ! D41 D(19,6,7,18) 179.3898 -DE/DX = 0.0 ! ! D42 D(5,6,19,20) 178.8843 -DE/DX = 0.0 ! ! D43 D(5,6,19,21) -59.6957 -DE/DX = 0.0 ! ! D44 D(5,6,19,22) 57.7139 -DE/DX = 0.0 ! ! D45 D(7,6,19,20) -1.5647 -DE/DX = 0.0 ! ! D46 D(7,6,19,21) 119.8553 -DE/DX = 0.0 ! ! D47 D(7,6,19,22) -122.7351 -DE/DX = 0.0 ! ! D48 D(6,7,8,9) -179.6277 -DE/DX = 0.0 ! ! D49 D(6,7,8,17) 0.3587 -DE/DX = 0.0 ! ! D50 D(18,7,8,9) 0.3429 -DE/DX = 0.0 ! ! D51 D(18,7,8,17) -179.6708 -DE/DX = 0.0 ! ! D52 D(7,8,9,10) 0.0709 -DE/DX = 0.0 ! ! D53 D(7,8,9,16) -179.9384 -DE/DX = 0.0 ! ! D54 D(17,8,9,10) -179.9156 -DE/DX = 0.0 ! ! D55 D(17,8,9,16) 0.0752 -DE/DX = 0.0 ! ! D56 D(8,9,10,11) -179.8822 -DE/DX = 0.0 ! ! D57 D(8,9,10,15) 0.1059 -DE/DX = 0.0 ! ! D58 D(16,9,10,11) 0.1269 -DE/DX = 0.0 ! ! D59 D(16,9,10,15) -179.8851 -DE/DX = 0.0 ! ! D60 D(9,10,11,12) -179.9781 -DE/DX = 0.0 ! ! D61 D(9,10,11,13) -59.1228 -DE/DX = 0.0 ! ! D62 D(9,10,11,14) 59.1776 -DE/DX = 0.0 ! ! D63 D(15,10,11,12) 0.0334 -DE/DX = 0.0 ! ! D64 D(15,10,11,13) 120.8887 -DE/DX = 0.0 ! ! D65 D(15,10,11,14) -120.811 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132496 -0.018039 -0.024882 2 6 0 -0.102179 0.014952 1.485336 3 6 0 1.058519 -0.101649 2.149250 4 6 0 1.298136 -0.101274 3.635029 5 6 0 1.864474 -1.461227 4.130418 6 6 0 2.208734 -1.475413 5.603297 7 6 0 3.511169 -1.446060 5.982692 8 6 0 3.998112 -1.431975 7.343967 9 6 0 5.293255 -1.395671 7.753961 10 6 0 6.498549 -1.360872 6.897963 11 6 0 7.827981 -1.326704 7.641691 12 1 0 8.649240 -1.302262 6.923051 13 1 0 7.884410 -0.444889 8.292771 14 1 0 7.932460 -2.207947 8.287590 15 8 0 6.472442 -1.358730 5.671245 16 1 0 5.482495 -1.391040 8.825769 17 1 0 3.251583 -1.452297 8.136384 18 1 0 4.276155 -1.430846 5.213655 19 6 0 1.030776 -1.512464 6.543177 20 1 0 1.310043 -1.541426 7.598123 21 1 0 0.383887 -0.637658 6.395845 22 1 0 0.409394 -2.394316 6.335491 23 1 0 1.119892 -2.240674 3.914080 24 1 0 2.757976 -1.702755 3.543189 25 1 0 2.030022 0.680055 3.885246 26 1 0 0.383656 0.142391 4.184863 27 1 0 1.963577 -0.228585 1.551822 28 6 0 -1.455784 0.190746 2.130075 29 1 0 -1.419911 0.200925 3.221909 30 1 0 -1.922734 1.129758 1.801379 31 1 0 -2.136711 -0.615815 1.824274 32 1 0 0.867387 -0.145379 -0.451365 33 1 0 -0.765734 -0.838894 -0.390474 34 1 0 -0.560761 0.908550 -0.432855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510883 0.000000 3 C 2.480394 1.342235 0.000000 4 C 3.930469 2.568184 1.504977 0.000000 5 C 4.830859 3.611549 2.534372 1.554227 0.000000 6 C 6.267511 4.951677 3.891101 2.567397 1.512643 7 C 7.169832 5.951223 4.745336 3.495352 2.478458 8 C 8.565108 7.295857 6.115232 4.776699 3.857481 9 C 9.583686 8.390246 7.142848 5.882350 4.989078 10 C 9.679863 8.646330 7.330065 6.267186 5.398520 11 C 11.129157 10.128582 8.803027 7.758472 6.921744 12 H 11.271286 10.387065 9.047082 8.142002 7.338741 13 H 11.560118 10.504200 9.189856 8.074134 7.389029 14 H 11.787129 10.759524 9.453400 8.372494 7.393248 15 O 8.824314 7.914194 6.579914 5.700949 4.859838 16 H 10.571059 9.329917 8.112337 6.790887 5.928012 17 H 8.950718 7.591902 6.517634 5.089540 4.239330 18 H 6.991030 5.929629 4.637944 3.623316 2.643961 19 C 6.835635 5.403549 4.614950 3.243496 2.553250 20 H 7.906443 6.463966 5.641493 4.216669 3.512664 21 H 6.471191 4.977475 4.333129 2.957307 2.828880 22 H 6.811364 5.439695 4.816876 3.652451 2.801832 23 H 4.692974 3.532719 2.773774 2.164872 1.099428 24 H 4.891240 3.919918 2.719331 2.168942 1.096138 25 H 4.522490 3.278446 2.137420 1.099428 2.161621 26 H 4.244303 2.745856 2.158406 1.094515 2.183432 27 H 2.631320 2.081124 1.091862 2.190610 2.859787 28 C 2.537424 1.509583 2.531320 3.151862 4.213609 29 H 3.499576 2.187850 2.717492 2.765822 3.791480 30 H 2.803145 2.158031 3.244264 3.905344 5.145928 31 H 2.791701 2.156865 3.252610 3.916856 4.694944 32 H 1.094472 2.171767 2.607995 4.109270 4.870151 33 H 1.099296 2.165184 3.212729 4.583483 5.267234 34 H 1.099281 2.165242 3.210893 4.585075 5.685162 6 7 8 9 10 6 C 0.000000 7 C 1.356886 0.000000 8 C 2.496736 1.445815 0.000000 9 C 3.761115 2.513118 1.358973 0.000000 10 C 4.482387 3.125606 2.540897 1.478742 0.000000 11 C 5.979390 4.626163 3.842866 2.538148 1.523709 12 H 6.576614 5.225392 4.671937 3.458580 2.151636 13 H 6.364632 5.046191 4.120422 2.812185 2.169130 14 H 6.364203 5.043891 4.119667 2.812465 2.169032 15 O 4.265846 2.978886 2.987586 2.393648 1.226998 16 H 4.594449 3.460093 2.097811 1.088396 2.179383 17 H 2.739452 2.169289 1.088872 2.077950 3.476324 18 H 2.104290 1.084828 2.148380 2.736583 2.789413 19 C 1.507426 2.543797 3.074545 4.432648 5.481368 20 H 2.188911 2.731971 2.702274 3.988922 5.238646 21 H 2.158710 3.256394 3.820012 5.149850 6.177722 22 H 2.148980 3.262617 3.849938 5.182803 6.201789 23 H 2.150501 3.260180 4.549974 5.733731 6.213498 24 H 2.144155 2.566003 4.007140 4.924687 5.036197 25 H 2.762188 3.333683 4.505197 5.470310 5.762776 26 H 2.821374 3.941662 5.052014 6.261649 6.856575 27 H 4.246073 4.848701 6.255911 7.135501 7.101357 28 C 5.316770 6.495569 7.717698 8.927169 9.402749 29 H 4.652761 5.886428 7.000907 8.255617 8.868742 30 H 6.189550 7.324310 8.505244 9.689248 10.153640 31 H 5.822612 7.062598 8.292718 9.538016 10.043164 32 H 6.342487 7.076612 8.498468 9.406323 9.338096 33 H 6.721451 7.699207 9.103161 10.166276 10.303571 34 H 7.056097 7.955127 9.313449 10.324867 10.427129 11 12 13 14 15 11 C 0.000000 12 H 1.091562 0.000000 13 H 1.097582 1.787788 0.000000 14 H 1.097584 1.787738 1.763721 0.000000 15 O 2.391896 2.511704 3.114668 3.114174 0.000000 16 H 2.628209 3.695469 2.635997 2.638049 3.306367 17 H 4.604770 5.534382 4.743670 4.743888 4.057042 18 H 4.303681 4.697068 4.844850 4.839580 2.244609 19 C 6.887905 7.630825 7.153537 7.152617 5.513223 20 H 6.521618 7.374058 6.701285 6.691489 5.513311 21 H 7.579013 8.308773 7.739078 7.938858 6.173774 22 H 7.607982 8.332639 7.969133 7.774442 6.186616 23 H 7.728446 8.162451 8.255693 8.095662 5.702214 24 H 6.530244 6.803739 7.100781 7.038455 4.294675 25 H 7.194045 7.547973 7.413881 7.909486 5.203992 26 H 8.338217 8.826357 8.572112 8.907351 6.444843 27 H 8.525468 8.642973 8.974600 9.214988 6.211018 28 C 10.902699 11.283315 11.208125 11.480760 8.820291 29 H 10.362993 10.832628 10.616077 10.905532 8.409578 30 H 11.628409 11.996370 11.865823 12.261161 9.573266 31 H 11.560397 11.950124 11.928685 12.070524 9.458785 32 H 10.739784 10.783210 11.215535 11.425357 8.388994 33 H 11.773086 11.930804 12.262910 12.362915 9.455467 34 H 11.856038 11.992546 12.218398 12.565568 9.584703 16 17 18 19 20 16 H 0.000000 17 H 2.335802 0.000000 18 H 3.808440 3.097184 0.000000 19 C 5.004276 2.733846 3.508101 0.000000 20 H 4.351906 2.016741 3.807326 1.091669 0.000000 21 H 5.698063 3.452071 4.144450 1.097933 1.766362 22 H 5.739722 3.494089 4.139883 1.098596 1.769981 23 H 6.624113 4.795153 3.508092 2.729539 3.754634 24 H 5.951960 4.626426 2.273601 3.466895 4.308716 25 H 6.373208 4.910327 3.356439 3.587510 4.386207 26 H 7.063114 5.136395 4.322618 2.952787 3.917113 27 H 8.163602 6.820036 4.494716 5.237565 6.221609 28 C 9.771084 7.806065 6.707693 5.344097 6.367870 29 H 9.032210 6.979117 6.250991 4.469048 5.444235 30 H 10.513510 8.577462 7.525061 6.179741 7.154601 31 H 10.376619 8.341232 7.299111 5.753694 6.787798 32 H 10.436289 9.007878 6.735323 7.128761 8.181635 33 H 11.148290 9.445761 7.561568 7.194210 8.283724 34 H 11.292970 9.671578 7.794331 7.553762 8.602261 21 22 23 24 25 21 H 0.000000 22 H 1.757879 0.000000 23 H 3.044753 2.528170 0.000000 24 H 3.861137 3.713630 1.763586 0.000000 25 H 3.278603 4.252281 3.059383 2.514897 0.000000 26 H 2.344550 3.325769 2.508857 3.074688 1.757661 27 H 5.111489 5.476254 3.215675 2.601882 2.504977 28 C 4.718838 5.277021 3.965928 4.830943 3.933305 29 H 3.745768 4.447024 3.590419 4.602386 3.545648 30 H 5.436302 6.198071 5.008083 5.741609 4.490992 31 H 5.220455 5.476932 4.196775 5.300383 4.825821 32 H 6.881889 7.164418 4.848828 4.685745 4.565003 33 H 6.885946 7.002775 4.904055 5.351307 5.329656 34 H 7.065002 7.593459 5.624771 5.800159 5.040869 26 27 28 29 30 26 H 0.000000 27 H 3.093005 0.000000 28 C 2.758266 3.493171 0.000000 29 H 2.045376 3.797586 1.092470 0.000000 30 H 3.460539 4.124414 1.099012 1.770160 0.000000 31 H 3.535464 4.127534 1.098961 1.770381 1.758788 32 H 4.670270 2.285019 3.489117 4.341036 3.805996 33 H 4.818478 3.405015 2.808825 3.815558 3.165196 34 H 4.775169 3.406508 2.808010 3.820493 2.625968 31 32 33 34 31 H 0.000000 32 H 3.797953 0.000000 33 H 2.614279 1.775318 0.000000 34 H 3.146735 1.775025 1.759936 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 -5.361150 -1.699106 0.247030 2 6 0 -4.367936 -0.624818 -0.130061 3 6 0 -3.053519 -0.893054 -0.174250 4 6 0 -1.914618 0.029807 -0.515112 5 6 0 -0.959805 0.241679 0.692804 6 6 0 0.251223 1.088044 0.368512 7 6 0 1.465036 0.493992 0.246440 8 6 0 2.706185 1.159531 -0.080648 9 6 0 3.933236 0.591449 -0.216435 10 6 0 4.275473 -0.838747 -0.061232 11 6 0 5.744091 -1.186186 -0.271320 12 1 0 5.889704 -2.259416 -0.135369 13 1 0 6.069718 -0.896923 -1.278782 14 1 0 6.376541 -0.637830 0.438612 15 8 0 3.463099 -1.715224 0.216903 16 1 0 4.766380 1.245564 -0.466658 17 1 0 2.663439 2.236148 -0.237849 18 1 0 1.537474 -0.577007 0.403178 19 6 0 -0.016044 2.561547 0.196205 20 1 0 0.878707 3.149174 -0.017937 21 1 0 -0.730714 2.737825 -0.618430 22 1 0 -0.477377 2.970644 1.105449 23 1 0 -1.534721 0.709218 1.504975 24 1 0 -0.633933 -0.739372 1.057312 25 1 0 -1.327594 -0.404935 -1.336783 26 1 0 -2.280658 0.997205 -0.873051 27 1 0 -2.743427 -1.908374 0.080961 28 6 0 -4.990248 0.714851 -0.441275 29 1 0 -4.259635 1.484536 -0.700661 30 1 0 -5.697616 0.628729 -1.277959 31 1 0 -5.571177 1.079465 0.417383 32 1 0 -4.869694 -2.652863 0.463104 33 1 0 -5.942848 -1.407340 1.133005 34 1 0 -6.088894 -1.866598 -0.559663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4951084 0.2004589 0.1807729 ********************************************************************** 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 -- -19.12076 -10.26312 -10.20674 -10.20550 -10.18964 Alpha occ. eigenvalues -- -10.18933 -10.18696 -10.18677 -10.18549 -10.17996 Alpha occ. eigenvalues -- -10.17949 -10.17834 -10.17703 -10.17480 -1.01806 Alpha occ. eigenvalues -- -0.83029 -0.80870 -0.78456 -0.74993 -0.73212 Alpha occ. eigenvalues -- -0.69215 -0.68971 -0.67445 -0.62242 -0.59400 Alpha occ. eigenvalues -- -0.53583 -0.51615 -0.50526 -0.48135 -0.46481 Alpha occ. eigenvalues -- -0.45309 -0.44102 -0.43403 -0.42999 -0.42935 Alpha occ. eigenvalues -- -0.41933 -0.41258 -0.40074 -0.38522 -0.38275 Alpha occ. eigenvalues -- -0.37628 -0.37284 -0.37057 -0.36663 -0.36133 Alpha occ. eigenvalues -- -0.35266 -0.34339 -0.33253 -0.31949 -0.30483 Alpha occ. eigenvalues -- -0.23339 -0.23176 -0.21984 Alpha virt. eigenvalues -- -0.06085 0.02810 0.03628 0.08157 0.09726 Alpha virt. eigenvalues -- 0.09910 0.10706 0.11854 0.12037 0.13355 Alpha virt. eigenvalues -- 0.14451 0.15165 0.16279 0.16310 0.16576 Alpha virt. eigenvalues -- 0.17010 0.17597 0.17936 0.18623 0.19229 Alpha virt. eigenvalues -- 0.20384 0.21638 0.22369 0.23127 0.23640 Alpha virt. eigenvalues -- 0.24534 0.25485 0.25664 0.26678 0.28148 Alpha virt. eigenvalues -- 0.31252 0.34197 0.36457 0.38598 0.41856 Alpha virt. eigenvalues -- 0.45307 0.45487 0.48424 0.49989 0.51442 Alpha virt. eigenvalues -- 0.51991 0.52843 0.53821 0.54875 0.55937 Alpha virt. eigenvalues -- 0.56174 0.57561 0.58470 0.58955 0.59473 Alpha virt. eigenvalues -- 0.59875 0.61230 0.63765 0.63936 0.64818 Alpha virt. eigenvalues -- 0.65720 0.67278 0.68930 0.69443 0.70067 Alpha virt. eigenvalues -- 0.71423 0.73180 0.73572 0.73806 0.74570 Alpha virt. eigenvalues -- 0.74725 0.77782 0.78686 0.80679 0.82522 Alpha virt. eigenvalues -- 0.83094 0.83328 0.84063 0.86115 0.86556 Alpha virt. eigenvalues -- 0.87519 0.87805 0.89188 0.89771 0.90098 Alpha virt. eigenvalues -- 0.90647 0.91605 0.92044 0.93030 0.94245 Alpha virt. eigenvalues -- 0.94671 0.95164 0.95930 0.96426 0.97787 Alpha virt. eigenvalues -- 0.98817 1.00298 1.02127 1.03263 1.03671 Alpha virt. eigenvalues -- 1.05137 1.08540 1.11888 1.14590 1.17919 Alpha virt. eigenvalues -- 1.20171 1.22297 1.23127 1.28372 1.30766 Alpha virt. eigenvalues -- 1.34447 1.36087 1.38794 1.39187 1.40006 Alpha virt. eigenvalues -- 1.40436 1.42891 1.44251 1.46942 1.47848 Alpha virt. eigenvalues -- 1.50437 1.51956 1.54351 1.56615 1.62265 Alpha virt. eigenvalues -- 1.68100 1.71272 1.73191 1.74908 1.80416 Alpha virt. eigenvalues -- 1.80984 1.82104 1.83890 1.84937 1.85027 Alpha virt. eigenvalues -- 1.85797 1.87011 1.89535 1.90779 1.91521 Alpha virt. eigenvalues -- 1.93197 1.94060 1.96117 1.98422 1.99578 Alpha virt. eigenvalues -- 1.99979 2.02227 2.04545 2.05516 2.06912 Alpha virt. eigenvalues -- 2.08682 2.11706 2.13243 2.13919 2.14982 Alpha virt. eigenvalues -- 2.20051 2.21700 2.22553 2.26956 2.27836 Alpha virt. eigenvalues -- 2.29946 2.30528 2.34355 2.35753 2.38065 Alpha virt. eigenvalues -- 2.38827 2.41766 2.42277 2.43487 2.46731 Alpha virt. eigenvalues -- 2.48368 2.49638 2.51978 2.53445 2.56531 Alpha virt. eigenvalues -- 2.60913 2.62452 2.66668 2.69381 2.73505 Alpha virt. eigenvalues -- 2.82798 2.87454 2.90256 2.91616 2.98404 Alpha virt. eigenvalues -- 3.06238 3.10898 3.23856 3.98860 4.08620 Alpha virt. eigenvalues -- 4.10923 4.15343 4.22267 4.23107 4.24688 Alpha virt. eigenvalues -- 4.28590 4.31630 4.35237 4.48795 4.51388 Alpha virt. eigenvalues -- 4.57143 4.61992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.176940 0.363879 -0.025346 0.007006 -0.000082 0.000002 2 C 0.363879 4.592699 0.720310 -0.023637 -0.001622 -0.000003 3 C -0.025346 0.720310 4.924935 0.360679 -0.042384 0.004001 4 C 0.007006 -0.023637 0.360679 5.094165 0.346519 -0.039365 5 C -0.000082 -0.001622 -0.042384 0.346519 5.147123 0.353944 6 C 0.000002 -0.000003 0.004001 -0.039365 0.353944 4.753297 7 C -0.000000 -0.000002 0.000023 -0.005023 -0.020330 0.591713 8 C 0.000000 -0.000000 0.000002 -0.000135 0.005796 -0.020840 9 C -0.000000 0.000000 -0.000000 0.000005 -0.000224 0.003058 10 C 0.000000 0.000000 0.000000 -0.000000 0.000005 0.000446 11 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000007 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 -0.000024 0.001247 16 H 0.000000 0.000000 0.000000 0.000000 0.000002 -0.000079 17 H 0.000000 -0.000000 0.000000 -0.000005 0.000095 -0.009346 18 H -0.000000 0.000000 -0.000030 0.000278 -0.011728 -0.040481 19 C 0.000000 0.000000 0.000073 -0.002169 -0.079316 0.373647 20 H 0.000000 -0.000000 0.000000 0.000062 0.004702 -0.023461 21 H -0.000000 0.000004 -0.000058 0.002396 -0.001923 -0.032199 22 H -0.000000 -0.000001 -0.000011 -0.000464 -0.003234 -0.029568 23 H -0.000049 0.001093 0.000872 -0.042509 0.354968 -0.032663 24 H -0.000005 0.000184 -0.002743 -0.037167 0.364530 -0.034789 25 H -0.000186 0.000057 -0.030201 0.364789 -0.046468 0.000393 26 H 0.000045 -0.006479 -0.035956 0.361972 -0.036967 -0.003734 27 H -0.017385 -0.032455 0.350230 -0.064050 -0.002167 -0.000022 28 C -0.089086 0.379107 -0.048248 -0.021222 0.000348 -0.000007 29 H 0.005242 -0.024183 -0.006472 0.002279 -0.000134 0.000005 30 H -0.002185 -0.032349 0.000316 0.000309 -0.000023 0.000001 31 H -0.001960 -0.031616 -0.000472 0.000691 0.000045 -0.000002 32 H 0.363549 -0.028850 -0.004990 -0.000001 -0.000004 0.000000 33 H 0.363067 -0.032540 -0.001464 -0.000122 0.000015 -0.000000 34 H 0.362748 -0.032517 -0.001414 -0.000215 -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 -0.000002 -0.000000 0.000000 0.000000 0.000000 -0.000000 3 C 0.000023 0.000002 -0.000000 0.000000 -0.000000 0.000000 4 C -0.005023 -0.000135 0.000005 -0.000000 0.000000 -0.000000 5 C -0.020330 0.005796 -0.000224 0.000005 -0.000000 0.000000 6 C 0.591713 -0.020840 0.003058 0.000446 0.000007 -0.000000 7 C 5.003432 0.439562 -0.034826 -0.007871 0.000265 -0.000005 8 C 0.439562 4.875865 0.577227 -0.029383 0.006258 -0.000136 9 C -0.034826 0.577227 5.218196 0.344650 -0.126947 0.005638 10 C -0.007871 -0.029383 0.344650 4.452120 0.324965 -0.020015 11 C 0.000265 0.006258 -0.126947 0.324965 5.362062 0.349410 12 H -0.000005 -0.000136 0.005638 -0.020015 0.349410 0.528035 13 H -0.000007 -0.000083 0.003811 -0.021768 0.350514 -0.021930 14 H -0.000006 -0.000087 0.003820 -0.021780 0.350583 -0.021909 15 O -0.006311 -0.012551 -0.077140 0.564453 -0.081799 0.006467 16 H 0.005415 -0.039244 0.340885 -0.039280 0.001248 -0.000047 17 H -0.057607 0.352180 -0.036872 0.004214 -0.000241 0.000003 18 H 0.345262 -0.042024 -0.014651 0.002628 0.000611 -0.000004 19 C -0.050842 -0.015887 0.000642 -0.000012 0.000000 0.000000 20 H -0.008152 0.002814 0.000003 -0.000002 -0.000000 0.000000 21 H -0.000166 0.000306 0.000004 0.000000 -0.000000 0.000000 22 H 0.000805 0.000235 0.000001 0.000000 -0.000000 0.000000 23 H 0.002000 -0.000194 0.000004 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-0.000024 0.000002 0.000095 -0.011728 6 C -0.000000 -0.000000 0.001247 -0.000079 -0.009346 -0.040481 7 C -0.000007 -0.000006 -0.006311 0.005415 -0.057607 0.345262 8 C -0.000083 -0.000087 -0.012551 -0.039244 0.352180 -0.042024 9 C 0.003811 0.003820 -0.077140 0.340885 -0.036872 -0.014651 10 C -0.021768 -0.021780 0.564453 -0.039280 0.004214 0.002628 11 C 0.350514 0.350583 -0.081799 0.001248 -0.000241 0.000611 12 H -0.021930 -0.021909 0.006467 -0.000047 0.000003 -0.000004 13 H 0.550814 -0.028145 0.001353 0.000430 0.000003 -0.000016 14 H -0.028145 0.550582 0.001345 0.000420 0.000002 -0.000017 15 O 0.001353 0.001345 8.045203 0.003694 -0.000123 0.026785 16 H 0.000430 0.000420 0.003694 0.614840 -0.009205 -0.000024 17 H 0.000003 0.000002 -0.000123 -0.009205 0.613062 0.004776 18 H -0.000016 -0.000017 0.026785 -0.000024 0.004776 0.539213 19 C 0.000000 -0.000000 -0.000002 0.000000 0.002358 0.006106 20 H 0.000000 0.000000 -0.000000 0.000008 0.007207 -0.000079 21 H -0.000000 0.000000 0.000000 -0.000000 -0.000162 -0.000134 22 H 0.000000 -0.000000 0.000000 -0.000000 -0.000127 -0.000124 23 H 0.000000 0.000000 -0.000000 -0.000000 0.000003 0.000163 24 H 0.000000 0.000000 -0.000040 0.000000 0.000011 0.007018 25 H 0.000000 0.000000 -0.000000 -0.000000 0.000003 0.000237 26 H 0.000000 -0.000000 0.000000 -0.000000 -0.000001 0.000011 27 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000003 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 -0.000049 -0.000005 2 C 0.000000 -0.000000 0.000004 -0.000001 0.001093 0.000184 3 C 0.000073 0.000000 -0.000058 -0.000011 0.000872 -0.002743 4 C -0.002169 0.000062 0.002396 -0.000464 -0.042509 -0.037167 5 C -0.079316 0.004702 -0.001923 -0.003234 0.354968 0.364530 6 C 0.373647 -0.023461 -0.032199 -0.029568 -0.032663 -0.034789 7 C -0.050842 -0.008152 -0.000166 0.000805 0.002000 -0.005109 8 C -0.015887 0.002814 0.000306 0.000235 -0.000194 0.000209 9 C 0.000642 0.000003 0.000004 0.000001 0.000004 0.000004 10 C -0.000012 -0.000002 0.000000 0.000000 -0.000000 0.000002 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 -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000040 16 H 0.000000 0.000008 -0.000000 -0.000000 -0.000000 0.000000 17 H 0.002358 0.007207 -0.000162 -0.000127 0.000003 0.000011 18 H 0.006106 -0.000079 -0.000134 -0.000124 0.000163 0.007018 19 C 5.198107 0.361051 0.364123 0.361683 -0.004529 0.005518 20 H 0.361051 0.552152 -0.027995 -0.027789 -0.000002 -0.000172 21 H 0.364123 -0.027995 0.562403 -0.034816 -0.000422 -0.000002 22 H 0.361683 -0.027789 -0.034816 0.565426 0.005370 -0.000031 23 H -0.004529 -0.000002 -0.000422 0.005370 0.605743 -0.033728 24 H 0.005518 -0.000172 -0.000002 -0.000031 -0.033728 0.576119 25 H -0.000135 -0.000019 -0.000025 0.000065 0.006319 -0.004353 26 H 0.002118 -0.000085 0.003025 0.000151 -0.005048 0.005297 27 H 0.000001 0.000000 0.000000 0.000001 -0.000178 0.004578 28 C -0.000004 0.000000 -0.000011 -0.000000 0.000216 0.000006 29 H -0.000002 0.000000 0.000020 0.000003 0.000001 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 -0.000050 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 -0.000006 -0.000000 34 H -0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 25 26 27 28 29 30 1 C -0.000186 0.000045 -0.017385 -0.089086 0.005242 -0.002185 2 C 0.000057 -0.006479 -0.032455 0.379107 -0.024183 -0.032349 3 C -0.030201 -0.035956 0.350230 -0.048248 -0.006472 0.000316 4 C 0.364789 0.361972 -0.064050 -0.021222 0.002279 0.000309 5 C -0.046468 -0.036967 -0.002167 0.000348 -0.000134 -0.000023 6 C 0.000393 -0.003734 -0.000022 -0.000007 0.000005 0.000001 7 C 0.002971 -0.000006 -0.000006 -0.000000 -0.000000 0.000000 8 C -0.000097 0.000012 -0.000000 -0.000000 0.000000 0.000000 9 C -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C -0.000000 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 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000003 -0.000001 -0.000000 0.000000 -0.000000 0.000000 18 H 0.000237 0.000011 0.000003 0.000000 -0.000000 -0.000000 19 C -0.000135 0.002118 0.000001 -0.000004 -0.000002 -0.000000 20 H -0.000019 -0.000085 0.000000 0.000000 0.000000 0.000000 21 H -0.000025 0.003025 0.000000 -0.000011 0.000020 0.000000 22 H 0.000065 0.000151 0.000001 -0.000000 0.000003 0.000000 23 H 0.006319 -0.005048 -0.000178 0.000216 0.000001 0.000005 24 H -0.004353 0.005297 0.004578 0.000006 0.000003 0.000000 25 H 0.593433 -0.035994 -0.002465 0.000438 -0.000165 0.000045 26 H -0.035994 0.596895 0.005401 0.002853 0.008139 -0.000208 27 H -0.002465 0.005401 0.625978 0.007856 -0.000040 -0.000173 28 C 0.000438 0.002853 0.007856 5.189593 0.359602 0.364530 29 H -0.000165 0.008139 -0.000040 0.359602 0.561222 -0.028258 30 H 0.000045 -0.000208 -0.000173 0.364530 -0.028258 0.577893 31 H -0.000023 -0.000197 -0.000185 0.363907 -0.028390 -0.037364 32 H -0.000010 0.000014 0.008879 0.005201 -0.000186 -0.000043 33 H -0.000004 0.000000 0.000259 -0.001092 -0.000053 -0.000881 34 H 0.000019 -0.000000 0.000287 -0.000820 -0.000033 0.004785 31 32 33 34 1 C -0.001960 0.363549 0.363067 0.362748 2 C -0.031616 -0.028850 -0.032540 -0.032517 3 C -0.000472 -0.004990 -0.001464 -0.001414 4 C 0.000691 -0.000001 -0.000122 -0.000215 5 C 0.000045 -0.000004 0.000015 -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 -0.000050 -0.000001 -0.000006 0.000001 24 H 0.000000 0.000003 -0.000000 0.000000 25 H -0.000023 -0.000010 -0.000004 0.000019 26 H -0.000197 0.000014 0.000000 -0.000000 27 H -0.000185 0.008879 0.000259 0.000287 28 C 0.363907 0.005201 -0.001092 -0.000820 29 H -0.028390 -0.000186 -0.000053 -0.000033 30 H -0.037364 -0.000043 -0.000881 0.004785 31 H 0.579599 -0.000028 0.004793 -0.000888 32 H -0.000028 0.558348 -0.027426 -0.027532 33 H 0.004793 -0.027426 0.585408 -0.039019 34 H -0.000888 -0.027532 -0.039019 0.584926 Mulliken charges: 1 1 C -0.506193 2 C 0.188921 3 C -0.161653 4 C -0.305066 5 C -0.331458 6 C 0.184801 7 C -0.195178 8 C -0.099805 9 C -0.207287 10 C 0.446630 11 C -0.536935 12 H 0.174493 13 H 0.165025 14 H 0.165192 15 O -0.472555 16 H 0.120938 17 H 0.129771 18 H 0.176223 19 C -0.522531 20 H 0.159758 21 H 0.165633 22 H 0.162426 23 H 0.142623 24 H 0.154659 25 H 0.151381 26 H 0.138744 27 H 0.115653 28 C -0.513166 29 H 0.151402 30 H 0.153600 31 H 0.152137 32 H 0.153078 33 H 0.149064 34 H 0.149676 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054376 2 C 0.188921 3 C -0.045999 4 C -0.014942 5 C -0.034176 6 C 0.184801 7 C -0.018955 8 C 0.029966 9 C -0.086348 10 C 0.446630 11 C -0.032225 15 O -0.472555 19 C -0.034715 28 C -0.056026 Electronic spatial extent (au): = 5973.0779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7159 Y= 2.7287 Z= -0.4370 Tot= 2.8547 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.0869 YY= -86.5834 ZZ= -88.0923 XY= 5.1574 XZ= -2.8451 YZ= 0.1593 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8340 YY= -3.6625 ZZ= -5.1715 XY= 5.1574 XZ= -2.8451 YZ= 0.1593 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 55.7354 YYY= 6.9095 ZZZ= 0.8143 XYY= -5.4351 XXY= 11.7063 XXZ= -10.0467 XZZ= 3.6738 YZZ= -2.1152 YYZ= -0.7090 XYZ= 2.4040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6355.8315 YYYY= -956.7910 ZZZZ= -196.6472 XXXY= -11.0609 XXXZ= -34.8942 YYYX= 13.5716 YYYZ= -1.8321 ZZZX= -2.3443 ZZZY= 0.3797 XXYY= -1341.0950 XXZZ= -1193.1815 YYZZ= -194.2212 XXYZ= 4.8986 YYXZ= -11.2306 ZZXY= -18.7958 N-N= 8.093607395277D+02 E-N=-2.969098909311D+03 KE= 5.768847656833D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-9\FOpt\RB3LYP\6-31G(d)\C13H20O1\ZDANOVSKAIA\22-Aug- 2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\t-c pseudoionone C13H20O\\0,1\C,-0.1324961766,-0.0180385313,-0.0248820507\C,-0.1021787 348,0.0149520035,1.4853360043\C,1.0585186327,-0.1016491894,2.149249760 8\C,1.2981357881,-0.1012741926,3.635028692\C,1.8644741862,-1.461226809 2,4.1304178731\C,2.2087337267,-1.4754129946,5.6032971873\C,3.511169140 5,-1.4460599677,5.9826919398\C,3.9981116152,-1.4319748627,7.3439668266 \C,5.2932547221,-1.3956711798,7.7539611441\C,6.4985485172,-1.360872494 4,6.8979632714\C,7.8279805394,-1.3267036283,7.6416911174\H,8.649240117 6,-1.3022616645,6.9230507585\H,7.8844095591,-0.4448886844,8.2927708809 \H,7.9324603128,-2.2079470906,8.2875895245\O,6.4724418151,-1.358729635 3,5.6712453916\H,5.4824951993,-1.3910396909,8.8257694066\H,3.251583495 3,-1.4522972858,8.1363839173\H,4.2761545624,-1.430845589,5.2136549078\ C,1.0307755311,-1.5124638562,6.5431770116\H,1.3100434584,-1.5414263099 ,7.5981232731\H,0.383887088,-0.637658127,6.3958449123\H,0.4093936416,- 2.3943159893,6.3354906819\H,1.1198923918,-2.2406740173,3.9140801048\H, 2.7579757286,-1.7027553179,3.5431886202\H,2.0300217701,0.6800551934,3. 8852457696\H,0.3836561402,0.1423907845,4.1848633543\H,1.9635766897,-0. 2285852814,1.5518217976\C,-1.4557842325,0.1907457609,2.1300751697\H,-1 .4199110034,0.2009251151,3.2219085449\H,-1.9227342295,1.129758079,1.80 13791667\H,-2.1367111079,-0.6158152118,1.8242742901\H,0.867386734,-0.1 453788602,-0.4513648903\H,-0.7657339765,-0.8388943712,-0.3904740455\H, -0.5607607165,0.9085504595,-0.4328546629\\Version=ES64L-G16RevC.01\Sta te=1-A\HF=-582.6172191\RMSD=6.375e-09\RMSF=1.691e-06\Dipole=-0.9229436 ,0.0316808,0.6391892\Quadrupole=-1.3254637,-3.964178,5.2896418,0.44537 76,5.3104994,-0.8559268\PG=C01 [X(C13H20O1)]\\@ The archive entry for this job was punched. THE CAUTIOUS SELDOM ERR...CONFUCIUS Job cpu time: 0 days 1 hours 58 minutes 19.5 seconds. Elapsed time: 0 days 0 hours 9 minutes 56.7 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 22 23:00:30 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-13362/513764/Gau-14317.chk" ------------------------ t-c pseudoionone C13H20O ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.1324961766,-0.0180385313,-0.0248820507 C,0,-0.1021787348,0.0149520035,1.4853360043 C,0,1.0585186327,-0.1016491894,2.1492497608 C,0,1.2981357881,-0.1012741926,3.635028692 C,0,1.8644741862,-1.4612268092,4.1304178731 C,0,2.2087337267,-1.4754129946,5.6032971873 C,0,3.5111691405,-1.4460599677,5.9826919398 C,0,3.9981116152,-1.4319748627,7.3439668266 C,0,5.2932547221,-1.3956711798,7.7539611441 C,0,6.4985485172,-1.3608724944,6.8979632714 C,0,7.8279805394,-1.3267036283,7.6416911174 H,0,8.6492401176,-1.3022616645,6.9230507585 H,0,7.8844095591,-0.4448886844,8.2927708809 H,0,7.9324603128,-2.2079470906,8.2875895245 O,0,6.4724418151,-1.3587296353,5.6712453916 H,0,5.4824951993,-1.3910396909,8.8257694066 H,0,3.2515834953,-1.4522972858,8.1363839173 H,0,4.2761545624,-1.430845589,5.2136549078 C,0,1.0307755311,-1.5124638562,6.5431770116 H,0,1.3100434584,-1.5414263099,7.5981232731 H,0,0.383887088,-0.637658127,6.3958449123 H,0,0.4093936416,-2.3943159893,6.3354906819 H,0,1.1198923918,-2.2406740173,3.9140801048 H,0,2.7579757286,-1.7027553179,3.5431886202 H,0,2.0300217701,0.6800551934,3.8852457696 H,0,0.3836561402,0.1423907845,4.1848633543 H,0,1.9635766897,-0.2285852814,1.5518217976 C,0,-1.4557842325,0.1907457609,2.1300751697 H,0,-1.4199110034,0.2009251151,3.2219085449 H,0,-1.9227342295,1.129758079,1.8013791667 H,0,-2.1367111079,-0.6158152118,1.8242742901 H,0,0.867386734,-0.1453788602,-0.4513648903 H,0,-0.7657339765,-0.8388943712,-0.3904740455 H,0,-0.5607607165,0.9085504595,-0.4328546629 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5109 calculate D2E/DX2 analytically ! ! R2 R(1,32) 1.0945 calculate D2E/DX2 analytically ! ! R3 R(1,33) 1.0993 calculate D2E/DX2 analytically ! ! R4 R(1,34) 1.0993 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3422 calculate D2E/DX2 analytically ! ! R6 R(2,28) 1.5096 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.505 calculate D2E/DX2 analytically ! ! R8 R(3,27) 1.0919 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5542 calculate D2E/DX2 analytically ! ! R10 R(4,25) 1.0994 calculate D2E/DX2 analytically ! ! R11 R(4,26) 1.0945 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5126 calculate D2E/DX2 analytically ! ! R13 R(5,23) 1.0994 calculate D2E/DX2 analytically ! ! R14 R(5,24) 1.0961 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.3569 calculate D2E/DX2 analytically ! ! R16 R(6,19) 1.5074 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.4458 calculate D2E/DX2 analytically ! ! R18 R(7,18) 1.0848 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.359 calculate D2E/DX2 analytically ! ! R20 R(8,17) 1.0889 calculate D2E/DX2 analytically ! ! R21 R(9,10) 1.4787 calculate D2E/DX2 analytically ! ! R22 R(9,16) 1.0884 calculate D2E/DX2 analytically ! ! R23 R(10,11) 1.5237 calculate D2E/DX2 analytically ! ! R24 R(10,15) 1.227 calculate D2E/DX2 analytically ! ! R25 R(11,12) 1.0916 calculate D2E/DX2 analytically ! ! R26 R(11,13) 1.0976 calculate D2E/DX2 analytically ! ! R27 R(11,14) 1.0976 calculate D2E/DX2 analytically ! ! R28 R(19,20) 1.0917 calculate D2E/DX2 analytically ! ! R29 R(19,21) 1.0979 calculate D2E/DX2 analytically ! ! R30 R(19,22) 1.0986 calculate D2E/DX2 analytically ! ! R31 R(28,29) 1.0925 calculate D2E/DX2 analytically ! ! R32 R(28,30) 1.099 calculate D2E/DX2 analytically ! ! R33 R(28,31) 1.099 calculate D2E/DX2 analytically ! ! A1 A(2,1,32) 111.9444 calculate D2E/DX2 analytically ! ! A2 A(2,1,33) 111.1178 calculate D2E/DX2 analytically ! ! A3 A(2,1,34) 111.1233 calculate D2E/DX2 analytically ! ! A4 A(32,1,33) 108.0462 calculate D2E/DX2 analytically ! ! A5 A(32,1,34) 108.0213 calculate D2E/DX2 analytically ! ! A6 A(33,1,34) 106.3535 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.6552 calculate D2E/DX2 analytically ! ! A8 A(1,2,28) 114.2966 calculate D2E/DX2 analytically ! ! A9 A(3,2,28) 125.0478 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 128.7544 calculate D2E/DX2 analytically ! ! A11 A(2,3,27) 117.1457 calculate D2E/DX2 analytically ! ! A12 A(4,3,27) 114.0941 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.868 calculate D2E/DX2 analytically ! ! A14 A(3,4,25) 109.3205 calculate D2E/DX2 analytically ! ! A15 A(3,4,26) 111.283 calculate D2E/DX2 analytically ! ! A16 A(5,4,25) 107.862 calculate D2E/DX2 analytically ! ! A17 A(5,4,26) 109.8236 calculate D2E/DX2 analytically ! ! A18 A(25,4,26) 106.4785 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 113.6716 calculate D2E/DX2 analytically ! ! A20 A(4,5,23) 108.11 calculate D2E/DX2 analytically ! ! A21 A(4,5,24) 108.6068 calculate D2E/DX2 analytically ! ! A22 A(6,5,23) 109.8211 calculate D2E/DX2 analytically ! ! A23 A(6,5,24) 109.5154 calculate D2E/DX2 analytically ! ! A24 A(23,5,24) 106.8828 calculate D2E/DX2 analytically ! ! A25 A(5,6,7) 119.374 calculate D2E/DX2 analytically ! ! A26 A(5,6,19) 115.4355 calculate D2E/DX2 analytically ! ! A27 A(7,6,19) 125.189 calculate D2E/DX2 analytically ! ! A28 A(6,7,8) 125.9265 calculate D2E/DX2 analytically ! ! A29 A(6,7,18) 118.6174 calculate D2E/DX2 analytically ! ! A30 A(8,7,18) 115.456 calculate D2E/DX2 analytically ! ! A31 A(7,8,9) 127.2496 calculate D2E/DX2 analytically ! ! A32 A(7,8,17) 117.0071 calculate D2E/DX2 analytically ! ! A33 A(9,8,17) 115.7432 calculate D2E/DX2 analytically ! ! A34 A(8,9,10) 127.0696 calculate D2E/DX2 analytically ! ! A35 A(8,9,16) 117.5753 calculate D2E/DX2 analytically ! ! A36 A(10,9,16) 115.3551 calculate D2E/DX2 analytically ! ! A37 A(9,10,11) 115.4127 calculate D2E/DX2 analytically ! ! A38 A(9,10,15) 124.1552 calculate D2E/DX2 analytically ! ! A39 A(11,10,15) 120.4321 calculate D2E/DX2 analytically ! ! A40 A(10,11,12) 109.6088 calculate D2E/DX2 analytically ! ! A41 A(10,11,13) 110.635 calculate D2E/DX2 analytically ! ! A42 A(10,11,14) 110.6271 calculate D2E/DX2 analytically ! ! A43 A(12,11,13) 109.5035 calculate D2E/DX2 analytically ! ! A44 A(12,11,14) 109.4987 calculate D2E/DX2 analytically ! ! A45 A(13,11,14) 106.9229 calculate D2E/DX2 analytically ! ! A46 A(6,19,20) 113.7829 calculate D2E/DX2 analytically ! ! A47 A(6,19,21) 110.926 calculate D2E/DX2 analytically ! ! A48 A(6,19,22) 110.1117 calculate D2E/DX2 analytically ! ! A49 A(20,19,21) 107.5501 calculate D2E/DX2 analytically ! ! A50 A(20,19,22) 107.8235 calculate D2E/DX2 analytically ! ! A51 A(21,19,22) 106.3173 calculate D2E/DX2 analytically ! ! A52 A(2,28,29) 113.4838 calculate D2E/DX2 analytically ! ! A53 A(2,28,30) 110.6551 calculate D2E/DX2 analytically ! ! A54 A(2,28,31) 110.5653 calculate D2E/DX2 analytically ! ! A55 A(29,28,30) 107.7521 calculate D2E/DX2 analytically ! ! A56 A(29,28,31) 107.7754 calculate D2E/DX2 analytically ! ! A57 A(30,28,31) 106.2958 calculate D2E/DX2 analytically ! ! D1 D(32,1,2,3) 0.1566 calculate D2E/DX2 analytically ! ! D2 D(32,1,2,28) 179.9266 calculate D2E/DX2 analytically ! ! D3 D(33,1,2,3) 121.063 calculate D2E/DX2 analytically ! ! D4 D(33,1,2,28) -59.167 calculate D2E/DX2 analytically ! ! D5 D(34,1,2,3) -120.7216 calculate D2E/DX2 analytically ! ! D6 D(34,1,2,28) 59.0484 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.6067 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,27) -0.5329 calculate D2E/DX2 analytically ! ! D9 D(28,2,3,4) 0.6493 calculate D2E/DX2 analytically ! ! D10 D(28,2,3,27) 179.7231 calculate D2E/DX2 analytically ! ! D11 D(1,2,28,29) 179.3176 calculate D2E/DX2 analytically ! ! D12 D(1,2,28,30) -59.4134 calculate D2E/DX2 analytically ! ! D13 D(1,2,28,31) 58.0845 calculate D2E/DX2 analytically ! ! D14 D(3,2,28,29) -0.9241 calculate D2E/DX2 analytically ! ! D15 D(3,2,28,30) 120.3449 calculate D2E/DX2 analytically ! ! D16 D(3,2,28,31) -122.1571 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 115.8551 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,25) -124.7423 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,26) -7.4096 calculate D2E/DX2 analytically ! ! D20 D(27,3,4,5) -63.2421 calculate D2E/DX2 analytically ! ! D21 D(27,3,4,25) 56.1605 calculate D2E/DX2 analytically ! ! D22 D(27,3,4,26) 173.4932 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 176.0886 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,23) -61.7098 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,24) 53.9171 calculate D2E/DX2 analytically ! ! D26 D(25,4,5,6) 55.8304 calculate D2E/DX2 analytically ! ! D27 D(25,4,5,23) 178.032 calculate D2E/DX2 analytically ! ! D28 D(25,4,5,24) -66.3411 calculate D2E/DX2 analytically ! ! D29 D(26,4,5,6) -59.8254 calculate D2E/DX2 analytically ! ! D30 D(26,4,5,23) 62.3762 calculate D2E/DX2 analytically ! ! D31 D(26,4,5,24) 178.0031 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -106.2264 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,19) 73.3526 calculate D2E/DX2 analytically ! ! D34 D(23,5,6,7) 132.5232 calculate D2E/DX2 analytically ! ! D35 D(23,5,6,19) -47.8979 calculate D2E/DX2 analytically ! ! D36 D(24,5,6,7) 15.4411 calculate D2E/DX2 analytically ! ! D37 D(24,5,6,19) -164.98 calculate D2E/DX2 analytically ! ! D38 D(5,6,7,8) 178.8941 calculate D2E/DX2 analytically ! ! D39 D(5,6,7,18) -1.0755 calculate D2E/DX2 analytically ! ! D40 D(19,6,7,8) -0.6406 calculate D2E/DX2 analytically ! ! D41 D(19,6,7,18) 179.3898 calculate D2E/DX2 analytically ! ! D42 D(5,6,19,20) 178.8843 calculate D2E/DX2 analytically ! ! D43 D(5,6,19,21) -59.6957 calculate D2E/DX2 analytically ! ! D44 D(5,6,19,22) 57.7139 calculate D2E/DX2 analytically ! ! D45 D(7,6,19,20) -1.5647 calculate D2E/DX2 analytically ! ! D46 D(7,6,19,21) 119.8553 calculate D2E/DX2 analytically ! ! D47 D(7,6,19,22) -122.7351 calculate D2E/DX2 analytically ! ! D48 D(6,7,8,9) -179.6277 calculate D2E/DX2 analytically ! ! D49 D(6,7,8,17) 0.3587 calculate D2E/DX2 analytically ! ! D50 D(18,7,8,9) 0.3429 calculate D2E/DX2 analytically ! ! D51 D(18,7,8,17) -179.6708 calculate D2E/DX2 analytically ! ! D52 D(7,8,9,10) 0.0709 calculate D2E/DX2 analytically ! ! D53 D(7,8,9,16) -179.9384 calculate D2E/DX2 analytically ! ! D54 D(17,8,9,10) -179.9156 calculate D2E/DX2 analytically ! ! D55 D(17,8,9,16) 0.0752 calculate D2E/DX2 analytically ! ! D56 D(8,9,10,11) -179.8822 calculate D2E/DX2 analytically ! ! D57 D(8,9,10,15) 0.1059 calculate D2E/DX2 analytically ! ! D58 D(16,9,10,11) 0.1269 calculate D2E/DX2 analytically ! ! D59 D(16,9,10,15) -179.8851 calculate D2E/DX2 analytically ! ! D60 D(9,10,11,12) -179.9781 calculate D2E/DX2 analytically ! ! D61 D(9,10,11,13) -59.1228 calculate D2E/DX2 analytically ! ! D62 D(9,10,11,14) 59.1776 calculate D2E/DX2 analytically ! ! D63 D(15,10,11,12) 0.0334 calculate D2E/DX2 analytically ! ! D64 D(15,10,11,13) 120.8887 calculate D2E/DX2 analytically ! ! D65 D(15,10,11,14) -120.811 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 -0.132496 -0.018039 -0.024882 2 6 0 -0.102179 0.014952 1.485336 3 6 0 1.058519 -0.101649 2.149250 4 6 0 1.298136 -0.101274 3.635029 5 6 0 1.864474 -1.461227 4.130418 6 6 0 2.208734 -1.475413 5.603297 7 6 0 3.511169 -1.446060 5.982692 8 6 0 3.998112 -1.431975 7.343967 9 6 0 5.293255 -1.395671 7.753961 10 6 0 6.498549 -1.360872 6.897963 11 6 0 7.827981 -1.326704 7.641691 12 1 0 8.649240 -1.302262 6.923051 13 1 0 7.884410 -0.444889 8.292771 14 1 0 7.932460 -2.207947 8.287590 15 8 0 6.472442 -1.358730 5.671245 16 1 0 5.482495 -1.391040 8.825769 17 1 0 3.251583 -1.452297 8.136384 18 1 0 4.276155 -1.430846 5.213655 19 6 0 1.030776 -1.512464 6.543177 20 1 0 1.310043 -1.541426 7.598123 21 1 0 0.383887 -0.637658 6.395845 22 1 0 0.409394 -2.394316 6.335491 23 1 0 1.119892 -2.240674 3.914080 24 1 0 2.757976 -1.702755 3.543189 25 1 0 2.030022 0.680055 3.885246 26 1 0 0.383656 0.142391 4.184863 27 1 0 1.963577 -0.228585 1.551822 28 6 0 -1.455784 0.190746 2.130075 29 1 0 -1.419911 0.200925 3.221909 30 1 0 -1.922734 1.129758 1.801379 31 1 0 -2.136711 -0.615815 1.824274 32 1 0 0.867387 -0.145379 -0.451365 33 1 0 -0.765734 -0.838894 -0.390474 34 1 0 -0.560761 0.908550 -0.432855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510883 0.000000 3 C 2.480394 1.342235 0.000000 4 C 3.930469 2.568184 1.504977 0.000000 5 C 4.830859 3.611549 2.534372 1.554227 0.000000 6 C 6.267511 4.951677 3.891101 2.567397 1.512643 7 C 7.169832 5.951223 4.745336 3.495352 2.478458 8 C 8.565108 7.295857 6.115232 4.776699 3.857481 9 C 9.583686 8.390246 7.142848 5.882350 4.989078 10 C 9.679863 8.646330 7.330065 6.267186 5.398520 11 C 11.129157 10.128582 8.803027 7.758472 6.921744 12 H 11.271286 10.387065 9.047082 8.142002 7.338741 13 H 11.560118 10.504200 9.189856 8.074134 7.389029 14 H 11.787129 10.759524 9.453400 8.372494 7.393248 15 O 8.824314 7.914194 6.579914 5.700949 4.859838 16 H 10.571059 9.329917 8.112337 6.790887 5.928012 17 H 8.950718 7.591902 6.517634 5.089540 4.239330 18 H 6.991030 5.929629 4.637944 3.623316 2.643961 19 C 6.835635 5.403549 4.614950 3.243496 2.553250 20 H 7.906443 6.463966 5.641493 4.216669 3.512664 21 H 6.471191 4.977475 4.333129 2.957307 2.828880 22 H 6.811364 5.439695 4.816876 3.652451 2.801832 23 H 4.692974 3.532719 2.773774 2.164872 1.099428 24 H 4.891240 3.919918 2.719331 2.168942 1.096138 25 H 4.522490 3.278446 2.137420 1.099428 2.161621 26 H 4.244303 2.745856 2.158406 1.094515 2.183432 27 H 2.631320 2.081124 1.091862 2.190610 2.859787 28 C 2.537424 1.509583 2.531320 3.151862 4.213609 29 H 3.499576 2.187850 2.717492 2.765822 3.791480 30 H 2.803145 2.158031 3.244264 3.905344 5.145928 31 H 2.791701 2.156865 3.252610 3.916856 4.694944 32 H 1.094472 2.171767 2.607995 4.109270 4.870151 33 H 1.099296 2.165184 3.212729 4.583483 5.267234 34 H 1.099281 2.165242 3.210893 4.585075 5.685162 6 7 8 9 10 6 C 0.000000 7 C 1.356886 0.000000 8 C 2.496736 1.445815 0.000000 9 C 3.761115 2.513118 1.358973 0.000000 10 C 4.482387 3.125606 2.540897 1.478742 0.000000 11 C 5.979390 4.626163 3.842866 2.538148 1.523709 12 H 6.576614 5.225392 4.671937 3.458580 2.151636 13 H 6.364632 5.046191 4.120422 2.812185 2.169130 14 H 6.364203 5.043891 4.119667 2.812465 2.169032 15 O 4.265846 2.978886 2.987586 2.393648 1.226998 16 H 4.594449 3.460093 2.097811 1.088396 2.179383 17 H 2.739452 2.169289 1.088872 2.077950 3.476324 18 H 2.104290 1.084828 2.148380 2.736583 2.789413 19 C 1.507426 2.543797 3.074545 4.432648 5.481368 20 H 2.188911 2.731971 2.702274 3.988922 5.238646 21 H 2.158710 3.256394 3.820012 5.149850 6.177722 22 H 2.148980 3.262617 3.849938 5.182803 6.201789 23 H 2.150501 3.260180 4.549974 5.733731 6.213498 24 H 2.144155 2.566003 4.007140 4.924687 5.036197 25 H 2.762188 3.333683 4.505197 5.470310 5.762776 26 H 2.821374 3.941662 5.052014 6.261649 6.856575 27 H 4.246073 4.848701 6.255911 7.135501 7.101357 28 C 5.316770 6.495569 7.717698 8.927169 9.402749 29 H 4.652761 5.886428 7.000907 8.255617 8.868742 30 H 6.189550 7.324310 8.505244 9.689248 10.153640 31 H 5.822612 7.062598 8.292718 9.538016 10.043164 32 H 6.342487 7.076612 8.498468 9.406323 9.338096 33 H 6.721451 7.699207 9.103161 10.166276 10.303571 34 H 7.056097 7.955127 9.313449 10.324867 10.427129 11 12 13 14 15 11 C 0.000000 12 H 1.091562 0.000000 13 H 1.097582 1.787788 0.000000 14 H 1.097584 1.787738 1.763721 0.000000 15 O 2.391896 2.511704 3.114668 3.114174 0.000000 16 H 2.628209 3.695469 2.635997 2.638049 3.306367 17 H 4.604770 5.534382 4.743670 4.743888 4.057042 18 H 4.303681 4.697068 4.844850 4.839580 2.244609 19 C 6.887905 7.630825 7.153537 7.152617 5.513223 20 H 6.521618 7.374058 6.701285 6.691489 5.513311 21 H 7.579013 8.308773 7.739078 7.938858 6.173774 22 H 7.607982 8.332639 7.969133 7.774442 6.186616 23 H 7.728446 8.162451 8.255693 8.095662 5.702214 24 H 6.530244 6.803739 7.100781 7.038455 4.294675 25 H 7.194045 7.547973 7.413881 7.909486 5.203992 26 H 8.338217 8.826357 8.572112 8.907351 6.444843 27 H 8.525468 8.642973 8.974600 9.214988 6.211018 28 C 10.902699 11.283315 11.208125 11.480760 8.820291 29 H 10.362993 10.832628 10.616077 10.905532 8.409578 30 H 11.628409 11.996370 11.865823 12.261161 9.573266 31 H 11.560397 11.950124 11.928685 12.070524 9.458785 32 H 10.739784 10.783210 11.215535 11.425357 8.388994 33 H 11.773086 11.930804 12.262910 12.362915 9.455467 34 H 11.856038 11.992546 12.218398 12.565568 9.584703 16 17 18 19 20 16 H 0.000000 17 H 2.335802 0.000000 18 H 3.808440 3.097184 0.000000 19 C 5.004276 2.733846 3.508101 0.000000 20 H 4.351906 2.016741 3.807326 1.091669 0.000000 21 H 5.698063 3.452071 4.144450 1.097933 1.766362 22 H 5.739722 3.494089 4.139883 1.098596 1.769981 23 H 6.624113 4.795153 3.508092 2.729539 3.754634 24 H 5.951960 4.626426 2.273601 3.466895 4.308716 25 H 6.373208 4.910327 3.356439 3.587510 4.386207 26 H 7.063114 5.136395 4.322618 2.952787 3.917113 27 H 8.163602 6.820036 4.494716 5.237565 6.221609 28 C 9.771084 7.806065 6.707693 5.344097 6.367870 29 H 9.032210 6.979117 6.250991 4.469048 5.444235 30 H 10.513510 8.577462 7.525061 6.179741 7.154601 31 H 10.376619 8.341232 7.299111 5.753694 6.787798 32 H 10.436289 9.007878 6.735323 7.128761 8.181635 33 H 11.148290 9.445761 7.561568 7.194210 8.283724 34 H 11.292970 9.671578 7.794331 7.553762 8.602261 21 22 23 24 25 21 H 0.000000 22 H 1.757879 0.000000 23 H 3.044753 2.528170 0.000000 24 H 3.861137 3.713630 1.763586 0.000000 25 H 3.278603 4.252281 3.059383 2.514897 0.000000 26 H 2.344550 3.325769 2.508857 3.074688 1.757661 27 H 5.111489 5.476254 3.215675 2.601882 2.504977 28 C 4.718838 5.277021 3.965928 4.830943 3.933305 29 H 3.745768 4.447024 3.590419 4.602386 3.545648 30 H 5.436302 6.198071 5.008083 5.741609 4.490992 31 H 5.220455 5.476932 4.196775 5.300383 4.825821 32 H 6.881889 7.164418 4.848828 4.685745 4.565003 33 H 6.885946 7.002775 4.904055 5.351307 5.329656 34 H 7.065002 7.593459 5.624771 5.800159 5.040869 26 27 28 29 30 26 H 0.000000 27 H 3.093005 0.000000 28 C 2.758266 3.493171 0.000000 29 H 2.045376 3.797586 1.092470 0.000000 30 H 3.460539 4.124414 1.099012 1.770160 0.000000 31 H 3.535464 4.127534 1.098961 1.770381 1.758788 32 H 4.670270 2.285019 3.489117 4.341036 3.805996 33 H 4.818478 3.405015 2.808825 3.815558 3.165196 34 H 4.775169 3.406508 2.808010 3.820493 2.625968 31 32 33 34 31 H 0.000000 32 H 3.797953 0.000000 33 H 2.614279 1.775318 0.000000 34 H 3.146735 1.775025 1.759936 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 -5.361150 -1.699106 0.247030 2 6 0 -4.367936 -0.624818 -0.130061 3 6 0 -3.053519 -0.893054 -0.174250 4 6 0 -1.914618 0.029807 -0.515112 5 6 0 -0.959805 0.241679 0.692804 6 6 0 0.251223 1.088044 0.368512 7 6 0 1.465036 0.493992 0.246440 8 6 0 2.706185 1.159531 -0.080648 9 6 0 3.933236 0.591449 -0.216435 10 6 0 4.275473 -0.838747 -0.061232 11 6 0 5.744091 -1.186186 -0.271320 12 1 0 5.889704 -2.259416 -0.135369 13 1 0 6.069718 -0.896923 -1.278782 14 1 0 6.376541 -0.637830 0.438612 15 8 0 3.463099 -1.715224 0.216903 16 1 0 4.766380 1.245564 -0.466658 17 1 0 2.663439 2.236148 -0.237849 18 1 0 1.537474 -0.577007 0.403178 19 6 0 -0.016044 2.561547 0.196205 20 1 0 0.878707 3.149174 -0.017937 21 1 0 -0.730714 2.737825 -0.618430 22 1 0 -0.477377 2.970644 1.105449 23 1 0 -1.534721 0.709218 1.504975 24 1 0 -0.633933 -0.739372 1.057312 25 1 0 -1.327594 -0.404935 -1.336783 26 1 0 -2.280658 0.997205 -0.873051 27 1 0 -2.743427 -1.908374 0.080961 28 6 0 -4.990248 0.714851 -0.441275 29 1 0 -4.259635 1.484536 -0.700661 30 1 0 -5.697616 0.628729 -1.277959 31 1 0 -5.571177 1.079465 0.417383 32 1 0 -4.869694 -2.652863 0.463104 33 1 0 -5.942848 -1.407340 1.133005 34 1 0 -6.088894 -1.866598 -0.559663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4951084 0.2004589 0.1807729 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 809.3607395277 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= 1.51D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513764/Gau-14317.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) = -582.617219124 A.U. after 1 cycles NFock= 1 Conv=0.50D-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= 3.12D+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= 5.39D+01 1.54D+00. 102 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 4.69D-01 9.35D-02. 102 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.06D-03 2.93D-03. 102 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 9.30D-07 9.53D-05. 50 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 4.72D-10 1.59D-06. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 3.89D-13 6.92D-08. 2 vectors produced by pass 7 Test12= 1.04D-14 1.00D-09 XBig12= 3.51D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 565 with 105 vectors. Isotropic polarizability for W= 0.000000 161.33 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 -- -19.12076 -10.26312 -10.20674 -10.20550 -10.18964 Alpha occ. eigenvalues -- -10.18933 -10.18696 -10.18677 -10.18549 -10.17996 Alpha occ. eigenvalues -- -10.17949 -10.17834 -10.17703 -10.17480 -1.01806 Alpha occ. eigenvalues -- -0.83029 -0.80870 -0.78456 -0.74993 -0.73212 Alpha occ. eigenvalues -- -0.69215 -0.68971 -0.67445 -0.62242 -0.59400 Alpha occ. eigenvalues -- -0.53583 -0.51615 -0.50526 -0.48135 -0.46481 Alpha occ. eigenvalues -- -0.45309 -0.44102 -0.43403 -0.42999 -0.42935 Alpha occ. eigenvalues -- -0.41933 -0.41258 -0.40074 -0.38522 -0.38275 Alpha occ. eigenvalues -- -0.37628 -0.37284 -0.37057 -0.36663 -0.36133 Alpha occ. eigenvalues -- -0.35266 -0.34339 -0.33253 -0.31949 -0.30483 Alpha occ. eigenvalues -- -0.23339 -0.23176 -0.21984 Alpha virt. eigenvalues -- -0.06085 0.02810 0.03628 0.08157 0.09726 Alpha virt. eigenvalues -- 0.09910 0.10706 0.11854 0.12037 0.13355 Alpha virt. eigenvalues -- 0.14451 0.15165 0.16279 0.16310 0.16576 Alpha virt. eigenvalues -- 0.17010 0.17597 0.17936 0.18623 0.19229 Alpha virt. eigenvalues -- 0.20384 0.21638 0.22369 0.23127 0.23640 Alpha virt. eigenvalues -- 0.24534 0.25485 0.25664 0.26678 0.28148 Alpha virt. eigenvalues -- 0.31252 0.34197 0.36457 0.38598 0.41856 Alpha virt. eigenvalues -- 0.45307 0.45487 0.48424 0.49989 0.51442 Alpha virt. eigenvalues -- 0.51991 0.52843 0.53821 0.54875 0.55937 Alpha virt. eigenvalues -- 0.56174 0.57561 0.58470 0.58955 0.59473 Alpha virt. eigenvalues -- 0.59875 0.61230 0.63765 0.63936 0.64818 Alpha virt. eigenvalues -- 0.65720 0.67278 0.68930 0.69443 0.70067 Alpha virt. eigenvalues -- 0.71423 0.73180 0.73572 0.73806 0.74570 Alpha virt. eigenvalues -- 0.74725 0.77782 0.78686 0.80679 0.82522 Alpha virt. eigenvalues -- 0.83094 0.83328 0.84063 0.86115 0.86556 Alpha virt. eigenvalues -- 0.87519 0.87805 0.89188 0.89771 0.90098 Alpha virt. eigenvalues -- 0.90647 0.91605 0.92044 0.93030 0.94245 Alpha virt. eigenvalues -- 0.94671 0.95164 0.95930 0.96426 0.97787 Alpha virt. eigenvalues -- 0.98817 1.00298 1.02127 1.03263 1.03671 Alpha virt. eigenvalues -- 1.05137 1.08540 1.11888 1.14590 1.17919 Alpha virt. eigenvalues -- 1.20171 1.22297 1.23127 1.28372 1.30766 Alpha virt. eigenvalues -- 1.34447 1.36087 1.38794 1.39187 1.40006 Alpha virt. eigenvalues -- 1.40436 1.42891 1.44251 1.46942 1.47848 Alpha virt. eigenvalues -- 1.50437 1.51956 1.54351 1.56615 1.62265 Alpha virt. eigenvalues -- 1.68100 1.71272 1.73191 1.74908 1.80416 Alpha virt. eigenvalues -- 1.80984 1.82104 1.83890 1.84937 1.85027 Alpha virt. eigenvalues -- 1.85797 1.87011 1.89535 1.90779 1.91521 Alpha virt. eigenvalues -- 1.93198 1.94060 1.96117 1.98422 1.99578 Alpha virt. eigenvalues -- 1.99979 2.02227 2.04545 2.05516 2.06912 Alpha virt. eigenvalues -- 2.08682 2.11706 2.13243 2.13919 2.14982 Alpha virt. eigenvalues -- 2.20051 2.21700 2.22553 2.26956 2.27836 Alpha virt. eigenvalues -- 2.29946 2.30528 2.34355 2.35753 2.38065 Alpha virt. eigenvalues -- 2.38827 2.41766 2.42277 2.43487 2.46730 Alpha virt. eigenvalues -- 2.48368 2.49638 2.51978 2.53445 2.56531 Alpha virt. eigenvalues -- 2.60913 2.62452 2.66668 2.69381 2.73505 Alpha virt. eigenvalues -- 2.82798 2.87454 2.90256 2.91616 2.98404 Alpha virt. eigenvalues -- 3.06238 3.10898 3.23856 3.98860 4.08620 Alpha virt. eigenvalues -- 4.10923 4.15343 4.22267 4.23107 4.24688 Alpha virt. eigenvalues -- 4.28590 4.31630 4.35237 4.48795 4.51388 Alpha virt. eigenvalues -- 4.57143 4.61992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.176940 0.363879 -0.025346 0.007006 -0.000082 0.000002 2 C 0.363879 4.592698 0.720310 -0.023637 -0.001622 -0.000003 3 C -0.025346 0.720310 4.924936 0.360679 -0.042384 0.004001 4 C 0.007006 -0.023637 0.360679 5.094165 0.346519 -0.039365 5 C -0.000082 -0.001622 -0.042384 0.346519 5.147123 0.353944 6 C 0.000002 -0.000003 0.004001 -0.039365 0.353944 4.753299 7 C -0.000000 -0.000002 0.000023 -0.005023 -0.020330 0.591713 8 C 0.000000 -0.000000 0.000002 -0.000135 0.005796 -0.020840 9 C -0.000000 0.000000 -0.000000 0.000005 -0.000224 0.003058 10 C 0.000000 0.000000 0.000000 -0.000000 0.000005 0.000446 11 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000007 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 -0.000024 0.001247 16 H 0.000000 0.000000 0.000000 0.000000 0.000002 -0.000079 17 H 0.000000 -0.000000 0.000000 -0.000005 0.000095 -0.009346 18 H -0.000000 0.000000 -0.000030 0.000278 -0.011728 -0.040481 19 C 0.000000 0.000000 0.000073 -0.002169 -0.079316 0.373647 20 H 0.000000 -0.000000 0.000000 0.000062 0.004702 -0.023461 21 H -0.000000 0.000004 -0.000058 0.002396 -0.001923 -0.032199 22 H -0.000000 -0.000001 -0.000011 -0.000464 -0.003234 -0.029568 23 H -0.000049 0.001093 0.000872 -0.042509 0.354968 -0.032663 24 H -0.000005 0.000184 -0.002743 -0.037167 0.364530 -0.034789 25 H -0.000186 0.000057 -0.030201 0.364789 -0.046468 0.000393 26 H 0.000045 -0.006479 -0.035956 0.361972 -0.036967 -0.003734 27 H -0.017385 -0.032455 0.350230 -0.064050 -0.002167 -0.000022 28 C -0.089086 0.379107 -0.048248 -0.021222 0.000348 -0.000007 29 H 0.005242 -0.024183 -0.006472 0.002279 -0.000134 0.000005 30 H -0.002185 -0.032349 0.000316 0.000309 -0.000023 0.000001 31 H -0.001960 -0.031616 -0.000472 0.000691 0.000045 -0.000002 32 H 0.363549 -0.028850 -0.004990 -0.000001 -0.000004 0.000000 33 H 0.363067 -0.032540 -0.001464 -0.000122 0.000015 -0.000000 34 H 0.362748 -0.032517 -0.001414 -0.000215 -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 -0.000002 -0.000000 0.000000 0.000000 0.000000 -0.000000 3 C 0.000023 0.000002 -0.000000 0.000000 -0.000000 0.000000 4 C -0.005023 -0.000135 0.000005 -0.000000 0.000000 -0.000000 5 C -0.020330 0.005796 -0.000224 0.000005 -0.000000 0.000000 6 C 0.591713 -0.020840 0.003058 0.000446 0.000007 -0.000000 7 C 5.003431 0.439562 -0.034826 -0.007871 0.000265 -0.000005 8 C 0.439562 4.875867 0.577227 -0.029383 0.006258 -0.000136 9 C -0.034826 0.577227 5.218194 0.344650 -0.126947 0.005638 10 C -0.007871 -0.029383 0.344650 4.452119 0.324965 -0.020015 11 C 0.000265 0.006258 -0.126947 0.324965 5.362061 0.349410 12 H -0.000005 -0.000136 0.005638 -0.020015 0.349410 0.528035 13 H -0.000007 -0.000083 0.003811 -0.021768 0.350514 -0.021930 14 H -0.000006 -0.000087 0.003820 -0.021780 0.350583 -0.021909 15 O -0.006311 -0.012551 -0.077140 0.564452 -0.081799 0.006467 16 H 0.005415 -0.039244 0.340885 -0.039280 0.001248 -0.000047 17 H -0.057607 0.352180 -0.036872 0.004214 -0.000241 0.000003 18 H 0.345262 -0.042024 -0.014651 0.002628 0.000611 -0.000004 19 C -0.050842 -0.015887 0.000642 -0.000012 0.000000 0.000000 20 H -0.008152 0.002814 0.000003 -0.000002 -0.000000 0.000000 21 H -0.000166 0.000306 0.000004 0.000000 -0.000000 0.000000 22 H 0.000805 0.000235 0.000001 0.000000 -0.000000 0.000000 23 H 0.002000 -0.000194 0.000004 -0.000000 -0.000000 -0.000000 24 H -0.005109 0.000209 0.000004 0.000002 -0.000000 0.000000 25 H 0.002971 -0.000097 -0.000002 -0.000000 -0.000000 0.000000 26 H -0.000006 0.000012 -0.000000 0.000000 0.000000 -0.000000 27 H -0.000006 -0.000000 0.000000 -0.000000 0.000000 -0.000000 28 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 29 H -0.000000 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 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 -0.000000 0.000000 3 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000030 4 C -0.000000 0.000000 -0.000000 0.000000 -0.000005 0.000278 5 C 0.000000 0.000000 -0.000024 0.000002 0.000095 -0.011728 6 C -0.000000 -0.000000 0.001247 -0.000079 -0.009346 -0.040481 7 C -0.000007 -0.000006 -0.006311 0.005415 -0.057607 0.345262 8 C -0.000083 -0.000087 -0.012551 -0.039244 0.352180 -0.042024 9 C 0.003811 0.003820 -0.077140 0.340885 -0.036872 -0.014651 10 C -0.021768 -0.021780 0.564452 -0.039280 0.004214 0.002628 11 C 0.350514 0.350583 -0.081799 0.001248 -0.000241 0.000611 12 H -0.021930 -0.021909 0.006467 -0.000047 0.000003 -0.000004 13 H 0.550814 -0.028145 0.001353 0.000430 0.000003 -0.000016 14 H -0.028145 0.550582 0.001345 0.000420 0.000002 -0.000017 15 O 0.001353 0.001345 8.045203 0.003694 -0.000123 0.026785 16 H 0.000430 0.000420 0.003694 0.614840 -0.009205 -0.000024 17 H 0.000003 0.000002 -0.000123 -0.009205 0.613062 0.004776 18 H -0.000016 -0.000017 0.026785 -0.000024 0.004776 0.539213 19 C 0.000000 -0.000000 -0.000002 0.000000 0.002358 0.006106 20 H 0.000000 0.000000 -0.000000 0.000008 0.007207 -0.000079 21 H -0.000000 0.000000 0.000000 -0.000000 -0.000162 -0.000134 22 H 0.000000 -0.000000 0.000000 -0.000000 -0.000127 -0.000124 23 H 0.000000 0.000000 -0.000000 -0.000000 0.000003 0.000163 24 H 0.000000 0.000000 -0.000040 0.000000 0.000011 0.007018 25 H 0.000000 0.000000 -0.000000 -0.000000 0.000003 0.000237 26 H 0.000000 -0.000000 0.000000 -0.000000 -0.000001 0.000011 27 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000003 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 -0.000049 -0.000005 2 C 0.000000 -0.000000 0.000004 -0.000001 0.001093 0.000184 3 C 0.000073 0.000000 -0.000058 -0.000011 0.000872 -0.002743 4 C -0.002169 0.000062 0.002396 -0.000464 -0.042509 -0.037167 5 C -0.079316 0.004702 -0.001923 -0.003234 0.354968 0.364530 6 C 0.373647 -0.023461 -0.032199 -0.029568 -0.032663 -0.034789 7 C -0.050842 -0.008152 -0.000166 0.000805 0.002000 -0.005109 8 C -0.015887 0.002814 0.000306 0.000235 -0.000194 0.000209 9 C 0.000642 0.000003 0.000004 0.000001 0.000004 0.000004 10 C -0.000012 -0.000002 0.000000 0.000000 -0.000000 0.000002 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 -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000040 16 H 0.000000 0.000008 -0.000000 -0.000000 -0.000000 0.000000 17 H 0.002358 0.007207 -0.000162 -0.000127 0.000003 0.000011 18 H 0.006106 -0.000079 -0.000134 -0.000124 0.000163 0.007018 19 C 5.198107 0.361051 0.364123 0.361683 -0.004529 0.005518 20 H 0.361051 0.552152 -0.027995 -0.027789 -0.000002 -0.000172 21 H 0.364123 -0.027995 0.562403 -0.034816 -0.000422 -0.000002 22 H 0.361683 -0.027789 -0.034816 0.565426 0.005370 -0.000031 23 H -0.004529 -0.000002 -0.000422 0.005370 0.605742 -0.033728 24 H 0.005518 -0.000172 -0.000002 -0.000031 -0.033728 0.576118 25 H -0.000135 -0.000019 -0.000025 0.000065 0.006319 -0.004353 26 H 0.002118 -0.000085 0.003025 0.000151 -0.005048 0.005297 27 H 0.000001 0.000000 0.000000 0.000001 -0.000178 0.004578 28 C -0.000004 0.000000 -0.000011 -0.000000 0.000216 0.000006 29 H -0.000002 0.000000 0.000020 0.000003 0.000001 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 -0.000050 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 -0.000006 -0.000000 34 H -0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 25 26 27 28 29 30 1 C -0.000186 0.000045 -0.017385 -0.089086 0.005242 -0.002185 2 C 0.000057 -0.006479 -0.032455 0.379107 -0.024183 -0.032349 3 C -0.030201 -0.035956 0.350230 -0.048248 -0.006472 0.000316 4 C 0.364789 0.361972 -0.064050 -0.021222 0.002279 0.000309 5 C -0.046468 -0.036967 -0.002167 0.000348 -0.000134 -0.000023 6 C 0.000393 -0.003734 -0.000022 -0.000007 0.000005 0.000001 7 C 0.002971 -0.000006 -0.000006 -0.000000 -0.000000 0.000000 8 C -0.000097 0.000012 -0.000000 -0.000000 0.000000 0.000000 9 C -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C -0.000000 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 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000003 -0.000001 -0.000000 0.000000 -0.000000 0.000000 18 H 0.000237 0.000011 0.000003 0.000000 -0.000000 -0.000000 19 C -0.000135 0.002118 0.000001 -0.000004 -0.000002 -0.000000 20 H -0.000019 -0.000085 0.000000 0.000000 0.000000 0.000000 21 H -0.000025 0.003025 0.000000 -0.000011 0.000020 0.000000 22 H 0.000065 0.000151 0.000001 -0.000000 0.000003 0.000000 23 H 0.006319 -0.005048 -0.000178 0.000216 0.000001 0.000005 24 H -0.004353 0.005297 0.004578 0.000006 0.000003 0.000000 25 H 0.593433 -0.035994 -0.002465 0.000438 -0.000165 0.000045 26 H -0.035994 0.596895 0.005401 0.002853 0.008139 -0.000208 27 H -0.002465 0.005401 0.625978 0.007856 -0.000040 -0.000173 28 C 0.000438 0.002853 0.007856 5.189593 0.359602 0.364530 29 H -0.000165 0.008139 -0.000040 0.359602 0.561223 -0.028258 30 H 0.000045 -0.000208 -0.000173 0.364530 -0.028258 0.577893 31 H -0.000023 -0.000197 -0.000185 0.363907 -0.028390 -0.037364 32 H -0.000010 0.000014 0.008879 0.005201 -0.000186 -0.000043 33 H -0.000004 0.000000 0.000259 -0.001092 -0.000053 -0.000881 34 H 0.000019 -0.000000 0.000287 -0.000820 -0.000033 0.004785 31 32 33 34 1 C -0.001960 0.363549 0.363067 0.362748 2 C -0.031616 -0.028850 -0.032540 -0.032517 3 C -0.000472 -0.004990 -0.001464 -0.001414 4 C 0.000691 -0.000001 -0.000122 -0.000215 5 C 0.000045 -0.000004 0.000015 -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 -0.000050 -0.000001 -0.000006 0.000001 24 H 0.000000 0.000003 -0.000000 0.000000 25 H -0.000023 -0.000010 -0.000004 0.000019 26 H -0.000197 0.000014 0.000000 -0.000000 27 H -0.000185 0.008879 0.000259 0.000287 28 C 0.363907 0.005201 -0.001092 -0.000820 29 H -0.028390 -0.000186 -0.000053 -0.000033 30 H -0.037364 -0.000043 -0.000881 0.004785 31 H 0.579599 -0.000028 0.004793 -0.000888 32 H -0.000028 0.558348 -0.027426 -0.027532 33 H 0.004793 -0.027426 0.585408 -0.039019 34 H -0.000888 -0.027532 -0.039019 0.584926 Mulliken charges: 1 1 C -0.506193 2 C 0.188921 3 C -0.161653 4 C -0.305066 5 C -0.331458 6 C 0.184800 7 C -0.195177 8 C -0.099807 9 C -0.207285 10 C 0.446630 11 C -0.536935 12 H 0.174493 13 H 0.165025 14 H 0.165192 15 O -0.472555 16 H 0.120938 17 H 0.129771 18 H 0.176223 19 C -0.522531 20 H 0.159758 21 H 0.165633 22 H 0.162426 23 H 0.142623 24 H 0.154659 25 H 0.151381 26 H 0.138744 27 H 0.115653 28 C -0.513165 29 H 0.151402 30 H 0.153600 31 H 0.152137 32 H 0.153078 33 H 0.149064 34 H 0.149676 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054376 2 C 0.188921 3 C -0.046000 4 C -0.014942 5 C -0.034176 6 C 0.184800 7 C -0.018955 8 C 0.029964 9 C -0.086346 10 C 0.446630 11 C -0.032225 15 O -0.472555 19 C -0.034714 28 C -0.056026 APT charges: 1 1 C 0.070570 2 C 0.114256 3 C -0.052175 4 C 0.118770 5 C 0.020599 6 C 0.383506 7 C -0.430923 8 C 0.440778 9 C -0.583399 10 C 0.974021 11 C -0.127501 12 H -0.000753 13 H -0.001699 14 H -0.001515 15 O -0.640621 16 H -0.008188 17 H -0.000496 18 H 0.075799 19 C -0.019162 20 H -0.004464 21 H -0.007583 22 H -0.015772 23 H -0.049724 24 H -0.026529 25 H -0.046320 26 H -0.031397 27 H -0.021085 28 C 0.052253 29 H -0.011775 30 H -0.034124 31 H -0.029979 32 H -0.013539 33 H -0.046450 34 H -0.045378 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.034797 2 C 0.114256 3 C -0.073260 4 C 0.041053 5 C -0.055654 6 C 0.383506 7 C -0.355123 8 C 0.440281 9 C -0.591587 10 C 0.974021 11 C -0.131468 15 O -0.640621 19 C -0.046981 28 C -0.023625 Electronic spatial extent (au): = 5973.0778 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7159 Y= 2.7287 Z= -0.4370 Tot= 2.8547 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.0867 YY= -86.5834 ZZ= -88.0923 XY= 5.1574 XZ= -2.8451 YZ= 0.1593 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8341 YY= -3.6626 ZZ= -5.1715 XY= 5.1574 XZ= -2.8451 YZ= 0.1593 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 55.7356 YYY= 6.9096 ZZZ= 0.8143 XYY= -5.4351 XXY= 11.7063 XXZ= -10.0467 XZZ= 3.6738 YZZ= -2.1152 YYZ= -0.7090 XYZ= 2.4040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6355.8284 YYYY= -956.7909 ZZZZ= -196.6472 XXXY= -11.0607 XXXZ= -34.8941 YYYX= 13.5717 YYYZ= -1.8321 ZZZX= -2.3443 ZZZY= 0.3797 XXYY= -1341.0951 XXZZ= -1193.1814 YYZZ= -194.2212 XXYZ= 4.8986 YYXZ= -11.2306 ZZXY= -18.7958 N-N= 8.093607395277D+02 E-N=-2.969098918255D+03 KE= 5.768847679520D+02 Exact polarizability: 259.181 -21.270 137.506 -12.348 -3.698 87.317 Approx polarizability: 334.020 -41.160 206.519 -21.888 -6.252 130.631 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0003 0.0000 0.0005 0.8838 0.9592 3.6909 Low frequencies --- 15.1001 30.1512 45.5080 Diagonal vibrational polarizability: 28.9581895 11.1558484 75.2560169 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 -- 14.9414 30.1469 45.5078 Red. masses -- 2.7933 3.7438 2.8271 Frc consts -- 0.0004 0.0020 0.0034 IR Inten -- 0.0152 0.2544 0.2310 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 -0.15 0.18 0.07 0.02 0.04 -0.02 2 6 -0.03 0.01 0.04 -0.06 0.07 0.01 0.08 -0.01 -0.01 3 6 -0.03 0.02 -0.10 -0.08 -0.04 0.03 0.06 -0.10 -0.10 4 6 -0.06 0.07 -0.07 -0.01 -0.14 -0.01 0.10 -0.14 -0.09 5 6 0.00 -0.04 -0.10 0.01 -0.15 -0.02 -0.04 0.02 -0.01 6 6 0.00 -0.04 -0.08 -0.02 -0.12 -0.01 -0.04 0.02 0.01 7 6 0.01 -0.02 -0.04 0.00 -0.08 -0.03 -0.04 0.02 0.01 8 6 0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.04 0.02 -0.01 9 6 0.02 0.00 0.03 0.01 0.04 -0.00 -0.05 0.01 -0.02 10 6 0.04 0.01 0.05 0.08 0.06 -0.00 -0.06 0.01 0.02 11 6 0.05 0.02 0.10 0.11 0.14 0.04 -0.07 -0.02 -0.06 12 1 0.06 0.03 0.11 0.16 0.15 0.03 -0.08 -0.01 -0.01 13 1 0.08 0.03 0.12 0.12 0.17 0.05 -0.14 -0.08 -0.10 14 1 0.01 0.03 0.13 0.06 0.17 0.06 -0.02 0.01 -0.13 15 8 0.04 -0.00 0.02 0.12 0.02 -0.03 -0.05 0.03 0.10 16 1 0.03 0.01 0.06 -0.02 0.09 0.01 -0.05 -0.01 -0.05 17 1 0.01 -0.01 -0.01 -0.07 -0.02 -0.01 -0.04 0.01 -0.04 18 1 0.02 -0.02 -0.04 0.04 -0.08 -0.05 -0.04 0.03 0.02 19 6 -0.01 -0.04 -0.10 -0.06 -0.12 0.03 -0.04 0.02 0.02 20 1 0.01 -0.02 0.04 -0.08 -0.09 0.02 -0.07 0.01 -0.15 21 1 0.11 -0.04 -0.21 -0.09 -0.12 0.06 -0.19 0.02 0.15 22 1 -0.15 -0.06 -0.17 -0.05 -0.16 0.06 0.13 0.05 0.10 23 1 0.05 -0.10 -0.04 0.01 -0.18 -0.01 -0.14 0.09 -0.12 24 1 0.00 -0.08 -0.20 0.03 -0.15 -0.04 -0.04 0.07 0.13 25 1 -0.10 0.16 -0.15 -0.03 -0.22 0.01 0.19 -0.25 0.04 26 1 -0.09 0.10 0.05 0.06 -0.13 -0.06 0.14 -0.19 -0.25 27 1 -0.01 -0.01 -0.26 -0.16 -0.05 0.08 0.00 -0.14 -0.17 28 6 -0.06 0.05 0.26 0.06 0.11 -0.06 0.17 0.07 0.13 29 1 -0.08 0.09 0.29 0.12 0.04 -0.10 0.21 0.02 0.11 30 1 -0.13 0.16 0.32 0.05 0.13 -0.06 0.08 0.18 0.20 31 1 0.02 -0.05 0.36 0.09 0.20 -0.08 0.29 0.07 0.21 32 1 0.02 -0.06 -0.19 -0.23 0.15 0.12 -0.04 -0.01 -0.12 33 1 0.08 -0.15 0.06 -0.12 0.28 0.05 0.10 0.02 0.03 34 1 -0.06 0.07 0.01 -0.16 0.20 0.07 -0.04 0.16 0.01 4 5 6 A A A Frequencies -- 46.8817 54.8224 82.0922 Red. masses -- 3.6149 2.7794 2.6159 Frc consts -- 0.0047 0.0049 0.0104 IR Inten -- 5.6874 0.0144 0.0227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.10 -0.00 0.03 0.06 0.05 0.01 0.18 2 6 -0.04 0.02 -0.03 0.01 0.00 0.01 -0.01 -0.00 0.00 3 6 -0.03 0.04 0.00 0.00 -0.02 -0.00 -0.01 0.02 -0.08 4 6 -0.04 0.06 0.05 0.01 -0.04 -0.03 -0.03 0.03 -0.13 5 6 0.01 -0.04 0.02 -0.01 -0.00 -0.02 -0.01 -0.02 -0.14 6 6 0.01 -0.04 0.03 -0.01 0.00 -0.01 -0.00 -0.00 -0.06 7 6 0.02 -0.03 0.05 0.02 0.02 0.13 -0.00 -0.01 -0.08 8 6 -0.00 -0.02 -0.01 0.03 0.03 0.20 0.02 0.01 0.06 9 6 0.00 -0.00 -0.03 0.02 0.03 0.16 0.03 0.01 0.11 10 6 0.04 0.01 0.03 -0.01 0.00 -0.01 0.01 -0.00 0.04 11 6 -0.00 -0.00 -0.25 -0.03 -0.02 -0.13 -0.01 -0.03 -0.07 12 1 0.04 0.02 -0.12 -0.05 -0.04 -0.27 -0.03 -0.03 -0.09 13 1 -0.25 -0.15 -0.38 -0.07 0.10 -0.11 -0.10 -0.04 -0.10 14 1 0.16 0.12 -0.49 0.02 -0.12 -0.09 0.06 -0.04 -0.13 15 8 0.11 0.04 0.29 -0.02 -0.01 -0.08 0.01 0.01 0.06 16 1 -0.03 -0.00 -0.14 0.04 0.04 0.23 0.05 0.02 0.20 17 1 -0.03 -0.03 -0.09 0.04 0.05 0.29 0.04 0.02 0.12 18 1 0.04 -0.02 0.10 0.03 0.03 0.19 -0.02 -0.02 -0.17 19 6 -0.00 -0.04 -0.01 -0.04 -0.02 -0.19 0.02 0.02 0.12 20 1 0.02 -0.02 0.13 -0.00 0.01 0.04 -0.01 -0.00 -0.06 21 1 0.12 -0.06 -0.13 0.21 -0.12 -0.42 -0.18 0.11 0.32 22 1 -0.16 -0.06 -0.09 -0.34 0.02 -0.36 0.27 -0.03 0.27 23 1 0.05 -0.08 0.08 -0.03 0.02 -0.05 -0.01 -0.07 -0.11 24 1 0.01 -0.07 -0.05 -0.01 0.01 0.01 -0.01 -0.04 -0.19 25 1 -0.07 0.12 -0.01 0.02 -0.08 -0.01 -0.06 0.05 -0.16 26 1 -0.04 0.09 0.13 0.02 -0.06 -0.07 -0.04 0.04 -0.09 27 1 -0.03 0.03 -0.02 -0.01 -0.02 0.02 0.02 0.04 -0.04 28 6 -0.05 0.02 -0.01 0.03 0.00 -0.02 -0.07 -0.04 -0.06 29 1 -0.05 0.04 0.05 0.04 -0.02 -0.06 -0.11 -0.06 -0.23 30 1 -0.01 0.03 -0.05 0.00 -0.01 0.00 -0.16 -0.14 0.04 31 1 -0.10 -0.03 -0.02 0.06 0.04 -0.01 0.03 0.04 -0.02 32 1 -0.03 -0.01 -0.11 -0.02 0.03 0.07 0.09 0.03 0.20 33 1 -0.07 -0.05 -0.11 0.02 0.06 0.06 0.14 0.07 0.22 34 1 -0.00 0.00 -0.13 -0.02 0.02 0.08 -0.04 -0.07 0.27 7 8 9 A A A Frequencies -- 109.6487 114.7833 126.9491 Red. masses -- 1.4217 1.1302 3.0707 Frc consts -- 0.0101 0.0088 0.0292 IR Inten -- 0.5742 0.0575 3.1270 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.06 -0.01 -0.01 -0.01 0.06 -0.00 0.06 2 6 0.03 0.01 -0.01 -0.01 -0.00 0.00 0.01 0.01 -0.04 3 6 0.03 0.00 -0.04 -0.01 -0.00 0.01 0.01 0.03 -0.09 4 6 0.02 0.01 -0.03 -0.01 -0.00 0.01 0.00 0.05 -0.06 5 6 0.02 -0.06 -0.02 -0.01 0.02 0.00 -0.13 0.13 0.04 6 6 0.00 -0.01 0.04 -0.00 0.00 -0.01 -0.05 0.02 0.07 7 6 0.01 0.01 0.01 -0.00 -0.00 0.01 -0.08 -0.07 0.10 8 6 -0.01 0.02 -0.03 0.00 -0.00 0.03 -0.08 -0.11 0.02 9 6 -0.02 0.01 -0.06 0.01 0.00 0.04 -0.07 -0.07 -0.05 10 6 -0.03 0.01 -0.01 0.01 -0.00 0.01 0.05 -0.04 -0.03 11 6 -0.04 -0.02 0.04 0.01 0.01 0.01 0.09 0.12 -0.01 12 1 -0.02 0.01 0.25 0.11 0.09 0.51 0.21 0.13 -0.03 13 1 -0.07 -0.23 -0.03 -0.18 -0.49 -0.20 0.08 0.18 0.01 14 1 -0.02 0.14 -0.09 0.09 0.43 -0.38 0.01 0.17 0.02 15 8 -0.05 0.02 -0.00 0.00 -0.02 -0.06 0.13 -0.10 -0.01 16 1 -0.01 -0.01 -0.09 0.01 0.01 0.07 -0.13 -0.03 -0.13 17 1 -0.01 0.02 -0.06 0.01 -0.00 0.05 -0.10 -0.12 -0.02 18 1 0.02 0.01 -0.02 -0.01 -0.00 0.01 -0.13 -0.07 0.14 19 6 -0.03 -0.01 0.07 0.01 0.00 -0.02 0.05 0.03 0.00 20 1 0.03 0.07 0.53 -0.01 -0.02 -0.14 0.10 -0.01 0.11 21 1 0.32 0.02 -0.24 -0.08 -0.01 0.05 0.16 0.04 -0.09 22 1 -0.46 -0.14 -0.10 0.12 0.04 0.02 -0.05 0.07 -0.07 23 1 0.02 -0.13 0.02 -0.01 0.04 -0.01 -0.20 0.24 -0.08 24 1 0.05 -0.08 -0.09 -0.02 0.02 0.03 -0.23 0.14 0.18 25 1 0.02 0.05 -0.05 -0.00 -0.02 0.01 0.10 0.02 0.03 26 1 0.03 0.03 0.03 -0.01 -0.01 -0.01 0.01 0.02 -0.14 27 1 0.03 0.01 -0.03 -0.01 -0.00 0.01 0.04 0.03 -0.09 28 6 0.02 -0.00 -0.03 -0.01 0.00 0.01 -0.02 -0.01 -0.02 29 1 0.01 -0.02 -0.13 -0.00 0.01 0.03 -0.06 -0.06 -0.27 30 1 -0.04 -0.04 0.02 0.01 0.01 -0.01 -0.23 -0.07 0.16 31 1 0.09 0.05 -0.01 -0.02 -0.01 0.00 0.19 0.10 0.09 32 1 0.05 0.02 0.06 -0.01 -0.01 -0.01 0.09 0.01 0.04 33 1 0.09 0.05 0.08 -0.02 -0.01 -0.02 0.13 0.01 0.11 34 1 -0.00 0.00 0.11 0.00 -0.00 -0.03 -0.01 -0.03 0.13 10 11 12 A A A Frequencies -- 151.3391 173.5004 203.8535 Red. masses -- 1.0801 1.9354 1.1992 Frc consts -- 0.0146 0.0343 0.0294 IR Inten -- 0.2704 0.2100 0.5084 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.04 0.07 0.02 0.04 0.05 0.00 0.02 2 6 0.01 0.00 0.01 0.03 0.03 -0.04 0.03 0.03 0.03 3 6 0.01 -0.00 -0.01 0.03 0.04 -0.07 0.02 0.02 -0.02 4 6 0.00 -0.00 -0.03 0.01 0.07 0.01 0.01 0.02 -0.04 5 6 -0.02 0.02 -0.01 0.03 -0.08 0.03 -0.01 -0.02 -0.03 6 6 -0.01 0.01 -0.00 0.00 -0.05 0.06 -0.01 -0.02 0.01 7 6 -0.02 -0.01 -0.00 0.03 -0.01 0.13 -0.01 -0.01 0.03 8 6 -0.01 -0.01 0.00 -0.01 0.01 0.02 -0.02 -0.01 0.01 9 6 -0.01 -0.01 0.00 -0.02 0.01 -0.08 -0.02 -0.01 -0.02 10 6 0.00 -0.01 0.00 -0.03 0.01 -0.03 -0.01 -0.00 -0.00 11 6 0.01 0.01 -0.00 -0.02 -0.00 0.03 -0.01 0.02 0.00 12 1 0.02 0.02 -0.01 -0.03 0.00 0.05 0.01 0.02 0.01 13 1 0.00 0.02 -0.00 0.02 -0.02 0.03 -0.01 0.03 0.01 14 1 0.00 0.02 -0.00 -0.05 0.01 0.04 -0.02 0.03 0.01 15 8 0.01 -0.02 0.00 -0.03 0.03 -0.00 -0.00 -0.01 0.00 16 1 -0.02 -0.00 0.01 -0.04 -0.01 -0.18 -0.03 -0.01 -0.04 17 1 -0.01 -0.01 0.00 -0.03 0.00 -0.01 -0.03 -0.01 0.01 18 1 -0.03 -0.01 -0.01 0.07 0.01 0.20 -0.00 -0.01 0.04 19 6 0.01 0.01 0.01 -0.06 -0.08 -0.07 -0.03 -0.02 -0.01 20 1 0.02 0.01 0.08 -0.14 -0.10 -0.45 -0.04 -0.02 -0.06 21 1 0.06 0.03 -0.03 -0.33 -0.21 0.15 -0.07 -0.04 0.03 22 1 -0.05 -0.01 -0.01 0.23 0.04 0.03 0.01 -0.01 0.01 23 1 -0.04 0.03 -0.03 0.04 -0.16 0.09 -0.02 -0.05 -0.02 24 1 -0.03 0.02 0.01 0.03 -0.12 -0.08 -0.01 -0.04 -0.06 25 1 0.01 -0.01 -0.01 0.01 0.18 -0.05 0.00 0.03 -0.05 26 1 -0.00 -0.01 -0.05 0.00 0.12 0.15 0.01 0.03 -0.02 27 1 0.01 -0.00 -0.02 0.04 0.04 -0.09 0.03 0.03 -0.02 28 6 0.01 -0.00 -0.01 -0.01 0.01 -0.04 0.01 0.02 0.03 29 1 0.05 0.12 0.47 -0.03 0.03 -0.06 0.02 0.07 0.20 30 1 0.40 0.09 -0.36 -0.02 -0.02 -0.03 0.15 0.05 -0.10 31 1 -0.42 -0.23 -0.21 -0.01 0.01 -0.04 -0.14 -0.07 -0.04 32 1 -0.00 -0.04 -0.15 0.09 -0.02 -0.16 0.12 0.15 0.50 33 1 0.17 -0.06 0.17 0.27 -0.06 0.20 -0.32 0.20 -0.29 34 1 -0.13 0.14 0.14 -0.11 0.12 0.19 0.37 -0.37 -0.20 13 14 15 A A A Frequencies -- 227.8888 245.8571 289.0964 Red. masses -- 3.7657 4.2228 2.8398 Frc consts -- 0.1152 0.1504 0.1398 IR Inten -- 1.0964 0.9774 0.8675 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 0.01 0.03 -0.01 0.01 -0.07 0.01 -0.01 2 6 -0.09 -0.03 0.00 -0.00 0.02 -0.01 0.02 -0.06 0.03 3 6 -0.08 -0.04 -0.03 -0.00 0.02 -0.02 0.02 -0.05 0.04 4 6 -0.02 -0.11 -0.11 0.02 0.00 0.00 -0.06 0.04 -0.00 5 6 -0.02 0.03 -0.10 -0.06 0.04 0.06 0.06 -0.04 -0.09 6 6 0.05 0.03 0.03 0.05 -0.15 0.02 0.04 0.00 -0.04 7 6 0.09 0.07 0.23 -0.00 -0.22 -0.04 0.03 -0.00 0.05 8 6 0.09 0.04 0.09 -0.07 -0.08 -0.01 -0.01 0.03 0.06 9 6 0.05 0.01 -0.19 0.01 0.11 0.03 -0.08 -0.04 -0.04 10 6 0.04 0.02 -0.08 -0.02 0.13 0.01 -0.12 -0.03 -0.00 11 6 0.04 -0.09 0.04 -0.07 -0.00 0.00 -0.08 0.18 -0.00 12 1 -0.06 -0.09 0.13 -0.17 -0.02 0.00 0.14 0.20 -0.02 13 1 0.16 -0.17 0.06 -0.05 -0.04 -0.00 -0.13 0.26 0.01 14 1 0.01 -0.09 0.07 -0.01 -0.06 -0.01 -0.20 0.30 0.01 15 8 0.01 0.08 0.01 -0.11 0.20 -0.02 -0.06 -0.08 0.04 16 1 0.01 -0.02 -0.38 -0.03 0.19 0.09 -0.05 -0.10 -0.08 17 1 0.09 0.04 0.07 -0.21 -0.09 0.01 0.02 0.03 0.09 18 1 0.10 0.07 0.26 0.02 -0.21 -0.05 0.05 -0.00 0.03 19 6 0.10 0.05 0.05 0.26 -0.12 -0.03 0.18 0.03 -0.01 20 1 0.12 0.01 0.06 0.34 -0.23 0.01 0.25 -0.07 -0.02 21 1 0.09 0.10 0.08 0.33 -0.04 -0.08 0.19 0.14 0.01 22 1 0.14 0.04 0.08 0.27 -0.03 -0.07 0.26 0.07 0.01 23 1 -0.08 0.06 -0.16 -0.07 0.21 -0.05 0.11 -0.16 0.02 24 1 -0.04 0.05 -0.01 -0.20 0.05 0.21 0.12 -0.07 -0.23 25 1 -0.02 -0.25 -0.04 0.07 -0.04 0.06 -0.14 0.16 -0.13 26 1 0.02 -0.14 -0.26 0.05 -0.01 -0.07 -0.15 0.06 0.15 27 1 -0.11 -0.05 -0.03 -0.00 0.02 -0.03 0.07 -0.04 0.04 28 6 -0.11 -0.03 0.03 -0.02 0.01 0.00 0.10 -0.03 -0.01 29 1 -0.12 -0.00 0.10 -0.03 0.02 0.03 0.14 -0.08 -0.04 30 1 -0.08 -0.01 0.00 -0.01 0.01 -0.01 0.09 -0.02 0.00 31 1 -0.15 -0.09 0.03 -0.04 -0.02 -0.00 0.13 0.04 -0.02 32 1 -0.14 -0.01 0.08 0.07 0.02 0.05 -0.17 -0.04 -0.03 33 1 -0.17 0.04 -0.04 0.01 -0.00 -0.01 -0.06 0.04 -0.01 34 1 -0.07 -0.04 -0.02 0.05 -0.07 0.01 -0.08 0.11 -0.02 16 17 18 A A A Frequencies -- 301.3506 334.0178 387.0962 Red. masses -- 2.6065 2.8982 2.4220 Frc consts -- 0.1395 0.1905 0.2138 IR Inten -- 1.0418 1.6525 0.8911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.04 0.04 0.07 -0.07 -0.06 0.01 0.01 0.01 2 6 0.02 -0.11 -0.03 0.02 0.04 0.14 -0.01 -0.00 -0.06 3 6 0.02 -0.10 -0.07 0.02 0.06 0.19 -0.00 -0.01 -0.03 4 6 -0.11 0.12 0.04 -0.07 0.03 -0.07 0.01 -0.01 0.06 5 6 -0.06 0.04 0.02 -0.05 0.02 -0.13 0.00 0.02 0.06 6 6 -0.03 0.02 0.01 -0.04 -0.02 -0.07 0.00 -0.01 -0.02 7 6 -0.04 -0.01 0.01 -0.05 -0.06 0.04 -0.02 -0.02 -0.15 8 6 -0.01 -0.03 0.00 -0.03 -0.06 0.10 0.04 0.03 0.19 9 6 0.03 0.02 -0.01 -0.02 0.01 -0.06 -0.02 -0.02 -0.13 10 6 0.07 0.03 -0.02 0.03 0.02 -0.05 -0.03 -0.02 -0.14 11 6 0.05 -0.10 0.01 0.03 -0.05 0.02 0.00 0.01 0.02 12 1 -0.09 -0.12 0.03 -0.06 -0.06 0.07 0.03 0.03 0.15 13 1 0.11 -0.17 0.00 0.11 -0.12 0.02 0.16 -0.05 0.06 14 1 0.11 -0.17 0.01 0.02 -0.07 0.04 -0.15 0.09 0.09 15 8 0.03 0.07 -0.02 0.02 0.06 0.01 0.01 0.01 0.09 16 1 -0.01 0.07 -0.01 -0.07 0.06 -0.07 0.02 0.01 0.09 17 1 -0.02 -0.03 0.00 -0.07 -0.04 0.20 0.13 0.11 0.70 18 1 -0.07 -0.01 0.01 -0.09 -0.07 0.00 -0.06 -0.06 -0.39 19 6 -0.02 0.02 -0.00 -0.06 -0.02 0.02 -0.02 -0.01 -0.02 20 1 -0.01 0.01 -0.02 -0.08 0.03 0.06 -0.03 -0.00 -0.05 21 1 -0.03 0.02 0.01 -0.08 0.02 0.05 0.00 -0.07 -0.05 22 1 -0.00 0.04 0.00 -0.07 -0.11 0.06 -0.05 0.01 -0.05 23 1 -0.01 0.01 0.07 -0.04 0.03 -0.13 0.04 0.09 0.04 24 1 -0.07 0.01 -0.05 -0.09 0.01 -0.14 -0.01 0.04 0.12 25 1 -0.09 0.40 -0.09 -0.16 -0.05 -0.09 0.05 0.01 0.08 26 1 -0.27 0.14 0.28 -0.09 0.01 -0.11 0.02 -0.00 0.05 27 1 0.11 -0.10 -0.16 0.07 0.11 0.28 -0.03 -0.02 -0.04 28 6 0.16 -0.05 -0.00 0.12 0.04 -0.04 -0.02 0.01 0.01 29 1 0.22 -0.10 0.04 0.19 -0.07 -0.15 -0.02 0.03 0.05 30 1 0.18 0.04 -0.03 0.11 -0.02 -0.02 -0.03 0.06 0.01 31 1 0.16 -0.02 -0.01 0.16 0.24 -0.09 -0.01 -0.05 0.04 32 1 -0.25 0.01 0.22 0.14 -0.09 -0.33 0.04 0.03 0.08 33 1 -0.11 0.26 -0.03 0.04 -0.36 0.01 0.05 0.07 0.01 34 1 -0.10 0.02 0.04 0.10 0.10 -0.12 -0.01 -0.07 0.06 19 20 21 A A A Frequencies -- 400.2720 415.3028 455.7639 Red. masses -- 2.3213 2.4690 2.6050 Frc consts -- 0.2191 0.2509 0.3188 IR Inten -- 1.7854 0.7738 2.5044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.14 -0.05 -0.03 -0.05 0.02 -0.02 -0.03 -0.00 2 6 0.12 -0.01 0.09 -0.04 -0.04 -0.02 -0.01 0.06 0.25 3 6 0.12 0.00 0.02 -0.03 0.02 -0.01 -0.03 -0.02 -0.13 4 6 0.07 0.05 -0.05 -0.05 0.06 -0.02 -0.01 0.01 -0.03 5 6 0.01 0.05 -0.03 -0.07 0.13 0.01 -0.06 -0.03 0.06 6 6 0.03 -0.02 0.00 0.08 -0.09 -0.03 -0.02 -0.03 0.10 7 6 0.01 -0.05 -0.01 0.13 -0.00 0.01 0.01 0.07 -0.06 8 6 0.00 -0.03 0.02 0.11 0.06 -0.04 0.02 0.12 -0.02 9 6 0.00 -0.01 -0.01 0.07 -0.01 -0.01 -0.01 0.03 -0.00 10 6 -0.01 -0.00 -0.01 -0.04 -0.03 0.02 -0.01 -0.00 -0.01 11 6 -0.01 0.02 -0.00 -0.03 0.07 -0.01 -0.02 -0.03 0.01 12 1 0.02 0.02 0.00 0.11 0.08 -0.04 -0.08 -0.03 0.03 13 1 -0.01 0.03 0.00 -0.10 0.14 -0.01 0.02 -0.06 0.01 14 1 -0.03 0.04 0.00 -0.08 0.13 -0.01 -0.00 -0.05 0.02 15 8 -0.02 0.01 0.01 -0.05 -0.03 0.01 0.05 -0.05 0.01 16 1 0.00 0.00 0.01 0.13 -0.10 -0.04 0.04 -0.01 0.05 17 1 -0.03 -0.02 0.06 0.10 0.05 -0.09 0.09 0.13 0.05 18 1 -0.01 -0.05 -0.03 0.21 0.01 0.03 0.10 0.06 -0.15 19 6 -0.06 -0.04 0.01 -0.08 -0.13 0.04 0.05 -0.04 -0.01 20 1 -0.13 0.05 0.01 -0.18 0.05 0.09 0.10 -0.13 -0.09 21 1 -0.09 -0.12 0.02 -0.13 -0.19 0.07 0.09 -0.09 -0.06 22 1 -0.10 -0.10 0.02 -0.15 -0.29 0.08 0.06 0.13 -0.08 23 1 -0.02 0.12 -0.09 -0.04 0.43 -0.15 -0.11 -0.02 0.01 24 1 -0.07 0.05 0.03 -0.30 0.14 0.26 -0.11 -0.04 0.08 25 1 0.08 0.07 -0.05 -0.03 0.02 0.02 0.05 0.06 -0.02 26 1 -0.00 0.02 -0.05 -0.05 0.03 -0.08 0.02 0.03 0.01 27 1 0.16 0.01 0.02 0.02 0.03 -0.00 -0.04 -0.09 -0.38 28 6 -0.09 -0.13 0.03 0.06 0.02 -0.01 0.02 0.00 -0.04 29 1 -0.29 0.03 -0.06 0.15 -0.06 0.03 0.04 -0.09 -0.23 30 1 -0.11 -0.39 0.07 0.07 0.12 -0.02 0.13 -0.29 -0.11 31 1 -0.16 -0.22 0.02 0.10 0.07 -0.00 -0.10 0.29 -0.24 32 1 -0.34 -0.01 -0.08 0.01 -0.03 0.04 -0.01 -0.06 -0.14 33 1 -0.12 0.22 -0.11 -0.01 -0.04 0.03 -0.18 -0.26 -0.03 34 1 -0.01 0.42 -0.16 -0.05 -0.10 0.05 0.12 0.10 -0.16 22 23 24 A A A Frequencies -- 480.9857 508.2428 535.9092 Red. masses -- 3.5993 2.5697 3.0112 Frc consts -- 0.4906 0.3911 0.5095 IR Inten -- 5.4627 1.6651 3.5425 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.02 -0.10 -0.06 0.02 -0.13 -0.09 0.04 2 6 0.04 -0.03 -0.12 -0.05 -0.07 -0.04 -0.08 -0.04 0.05 3 6 0.05 0.02 0.11 0.00 0.13 0.07 -0.02 0.11 -0.09 4 6 -0.02 0.02 -0.02 0.05 0.06 -0.12 0.14 0.06 0.02 5 6 -0.06 0.00 -0.03 -0.00 -0.02 -0.03 0.16 0.05 0.02 6 6 -0.03 -0.08 -0.01 0.03 0.04 0.25 0.08 0.03 -0.11 7 6 0.02 0.05 -0.00 -0.01 -0.00 -0.07 0.01 -0.09 0.03 8 6 -0.08 0.21 -0.02 0.01 -0.01 -0.03 -0.09 -0.03 0.03 9 6 -0.11 0.11 0.00 0.01 -0.01 0.01 -0.08 0.05 0.00 10 6 -0.03 0.06 -0.00 0.00 -0.01 0.00 -0.03 0.06 -0.01 11 6 -0.08 -0.09 0.03 0.01 0.01 -0.00 -0.08 -0.02 0.02 12 1 -0.40 -0.12 0.09 0.04 0.01 -0.01 -0.25 -0.04 0.06 13 1 0.04 -0.25 0.02 -0.01 0.02 -0.00 0.00 -0.11 0.02 14 1 0.04 -0.24 0.04 0.00 0.02 -0.01 -0.02 -0.10 0.03 15 8 0.18 -0.15 -0.01 -0.02 0.01 0.01 0.09 -0.05 -0.01 16 1 -0.08 0.06 -0.01 0.03 0.00 0.08 -0.11 0.08 -0.01 17 1 -0.07 0.20 -0.03 0.04 0.00 0.06 -0.21 -0.04 0.04 18 1 0.20 0.06 -0.02 -0.05 -0.03 -0.26 -0.02 -0.08 0.12 19 6 0.07 -0.09 0.00 0.00 -0.00 -0.01 -0.03 0.03 -0.00 20 1 0.11 -0.15 0.03 -0.02 -0.04 -0.22 -0.13 0.20 0.07 21 1 0.09 -0.01 0.00 0.02 -0.32 -0.10 -0.10 0.05 0.06 22 1 0.10 -0.07 0.01 -0.05 0.30 -0.17 -0.07 -0.19 0.08 23 1 -0.06 0.09 -0.08 -0.12 -0.20 -0.01 0.22 0.08 0.05 24 1 -0.15 -0.00 0.04 -0.03 -0.09 -0.17 0.20 0.06 0.01 25 1 -0.05 -0.02 -0.02 0.02 -0.14 -0.04 0.16 -0.09 0.11 26 1 -0.05 -0.01 -0.05 0.18 0.06 -0.27 0.34 0.09 -0.11 27 1 0.08 0.09 0.31 0.12 0.20 0.25 0.03 0.09 -0.23 28 6 -0.00 -0.02 0.03 0.04 -0.03 0.02 0.02 -0.02 -0.00 29 1 -0.06 0.06 0.12 0.15 -0.11 0.10 0.17 -0.16 -0.01 30 1 -0.08 0.10 0.08 0.02 0.16 0.02 0.08 0.04 -0.06 31 1 0.06 -0.21 0.15 0.12 -0.04 0.07 0.03 0.15 -0.07 32 1 -0.02 0.03 0.03 -0.15 -0.08 0.03 -0.15 -0.10 0.05 33 1 0.10 0.16 -0.01 -0.06 0.00 0.02 -0.14 -0.08 0.03 34 1 -0.03 0.03 0.04 -0.12 -0.03 0.04 -0.11 -0.07 0.02 25 26 27 A A A Frequencies -- 596.1063 620.7108 698.7475 Red. masses -- 2.7761 2.4534 4.1543 Frc consts -- 0.5812 0.5569 1.1950 IR Inten -- 20.9169 3.2023 5.5933 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.01 -0.01 -0.00 0.00 -0.02 -0.02 0.01 2 6 0.00 0.04 -0.01 -0.00 -0.01 0.00 -0.01 0.01 -0.00 3 6 -0.03 -0.14 0.01 0.01 0.03 -0.01 0.00 -0.05 0.01 4 6 -0.08 -0.06 0.00 0.02 0.01 0.02 0.02 -0.01 0.00 5 6 0.07 0.08 -0.08 -0.01 -0.01 0.02 0.12 0.08 -0.06 6 6 0.15 0.07 0.14 -0.03 -0.02 -0.04 0.09 0.01 0.04 7 6 0.05 -0.11 -0.02 -0.02 0.02 -0.04 0.02 0.02 -0.00 8 6 -0.01 -0.05 0.01 0.02 0.03 0.11 -0.17 0.15 -0.00 9 6 0.00 0.04 -0.04 -0.04 -0.03 -0.16 -0.24 -0.03 0.06 10 6 -0.02 0.06 0.06 0.05 0.03 0.26 0.01 -0.08 0.00 11 6 -0.10 0.01 0.02 0.03 0.00 0.03 0.29 -0.07 -0.04 12 1 -0.23 -0.01 -0.03 -0.00 -0.05 -0.29 0.40 -0.06 -0.05 13 1 -0.19 -0.00 -0.01 -0.48 0.13 -0.10 0.29 -0.06 -0.04 14 1 0.04 -0.08 -0.04 0.47 -0.17 -0.23 0.24 -0.04 -0.03 15 8 0.06 -0.05 -0.03 -0.03 -0.00 -0.08 -0.12 0.04 0.02 16 1 -0.02 0.04 -0.07 -0.07 -0.06 -0.33 -0.25 -0.01 0.03 17 1 -0.14 -0.05 0.06 0.06 0.04 0.17 -0.15 0.14 -0.03 18 1 -0.05 -0.15 -0.22 -0.03 -0.01 -0.21 0.12 0.02 -0.11 19 6 -0.02 0.05 0.01 0.00 -0.02 -0.00 0.04 -0.09 0.02 20 1 -0.19 0.26 -0.14 0.03 -0.06 0.01 -0.07 0.05 -0.04 21 1 -0.08 -0.36 -0.03 0.02 0.04 -0.01 -0.01 -0.27 0.02 22 1 -0.16 0.12 -0.09 0.02 -0.00 -0.00 -0.04 -0.10 -0.02 23 1 0.04 0.05 -0.08 0.02 0.02 0.02 0.11 0.18 -0.12 24 1 0.08 0.09 -0.05 -0.01 -0.01 0.03 0.09 0.12 0.06 25 1 -0.15 0.11 -0.14 0.04 -0.03 0.05 -0.05 0.10 -0.11 26 1 -0.32 -0.10 0.14 0.08 0.02 -0.02 -0.11 -0.02 0.11 27 1 -0.13 -0.19 -0.07 0.02 0.04 -0.01 -0.04 -0.09 -0.07 28 6 -0.03 0.06 -0.02 0.01 -0.01 0.00 -0.02 0.04 -0.01 29 1 -0.09 0.11 -0.04 0.02 -0.02 0.01 -0.03 0.05 -0.02 30 1 -0.03 -0.00 -0.01 0.01 -0.01 -0.00 -0.01 0.03 -0.01 31 1 -0.05 0.04 -0.02 0.01 -0.00 0.00 -0.03 0.06 -0.02 32 1 0.14 0.06 -0.02 -0.03 -0.01 0.01 0.02 -0.00 0.01 33 1 0.05 -0.03 0.01 -0.01 0.01 -0.00 -0.01 -0.04 0.02 34 1 0.05 -0.05 0.01 -0.01 0.01 -0.00 -0.03 -0.06 0.02 28 29 30 A A A Frequencies -- 765.7055 791.4222 813.6795 Red. masses -- 1.5363 1.2707 2.2123 Frc consts -- 0.5307 0.4689 0.8630 IR Inten -- 3.3139 19.0706 0.5697 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 0.03 0.00 0.00 0.00 -0.07 -0.08 0.03 2 6 0.01 -0.00 -0.00 0.00 0.00 0.00 0.05 -0.01 0.01 3 6 0.06 -0.03 0.02 -0.00 -0.01 0.00 0.09 -0.11 0.00 4 6 0.11 -0.02 -0.05 -0.01 0.00 -0.01 0.02 0.05 0.01 5 6 0.03 -0.05 -0.00 -0.00 0.01 0.01 -0.01 0.11 -0.01 6 6 -0.03 -0.01 -0.00 0.01 0.00 -0.00 -0.04 0.02 -0.01 7 6 -0.02 0.02 -0.00 0.02 -0.00 0.05 -0.04 0.07 -0.01 8 6 0.01 -0.02 -0.00 -0.02 -0.01 -0.10 0.02 -0.03 0.01 9 6 0.01 -0.02 -0.01 -0.02 -0.01 -0.09 0.00 -0.05 0.01 10 6 0.01 0.01 0.00 -0.00 -0.00 0.02 0.02 0.02 -0.01 11 6 -0.02 0.01 0.01 0.01 -0.00 0.02 -0.04 0.02 0.00 12 1 -0.05 0.01 0.00 0.01 -0.01 -0.07 -0.10 0.01 0.02 13 1 -0.03 0.00 0.00 -0.13 0.03 -0.02 -0.02 -0.01 0.00 14 1 -0.01 -0.00 -0.00 0.13 -0.04 -0.06 -0.03 -0.00 0.01 15 8 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.02 0.03 -0.01 16 1 0.01 0.00 0.05 0.14 0.12 0.78 -0.02 -0.05 -0.04 17 1 0.05 -0.02 0.03 0.06 0.08 0.45 0.12 -0.03 -0.04 18 1 -0.03 0.03 0.03 0.05 0.03 0.22 -0.06 0.07 0.02 19 6 -0.01 0.01 -0.00 0.00 0.00 -0.01 0.02 -0.13 0.01 20 1 0.04 -0.07 0.01 -0.01 0.03 0.03 0.04 -0.17 0.02 21 1 0.02 0.09 -0.01 -0.01 0.06 0.02 0.02 -0.12 0.02 22 1 0.03 0.04 0.00 0.01 -0.07 0.03 0.02 -0.14 0.02 23 1 -0.19 0.20 -0.30 -0.00 -0.05 0.04 0.16 -0.21 0.30 24 1 -0.06 0.06 0.38 0.01 -0.01 -0.06 0.13 -0.00 -0.44 25 1 -0.04 0.36 -0.35 0.01 -0.01 0.01 0.26 -0.03 0.22 26 1 -0.05 0.10 0.45 -0.02 -0.01 -0.05 -0.11 -0.11 -0.30 27 1 0.05 0.02 0.22 0.00 -0.00 0.03 0.13 -0.08 0.10 28 6 -0.04 0.09 -0.02 -0.00 0.00 -0.00 -0.06 0.15 -0.04 29 1 -0.05 0.11 -0.00 -0.01 0.01 0.00 -0.16 0.24 -0.05 30 1 -0.06 0.14 -0.01 -0.01 0.01 0.00 -0.08 0.10 -0.01 31 1 -0.02 0.06 0.00 -0.00 -0.00 0.00 -0.07 0.08 -0.02 32 1 -0.08 -0.08 -0.00 0.00 0.00 -0.01 -0.09 -0.10 0.02 33 1 -0.10 -0.12 0.03 -0.00 -0.01 0.00 -0.08 -0.10 0.03 34 1 -0.04 -0.06 0.00 0.00 0.00 -0.00 -0.05 -0.07 0.01 31 32 33 A A A Frequencies -- 825.4061 865.2791 893.1514 Red. masses -- 2.7539 1.5896 2.7018 Frc consts -- 1.1054 0.7012 1.2699 IR Inten -- 3.9231 8.3496 0.9329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.03 0.03 0.04 0.03 0.02 0.04 0.01 2 6 0.04 -0.00 0.01 -0.03 0.02 0.03 -0.04 0.02 0.01 3 6 0.05 -0.06 -0.03 -0.05 -0.03 -0.12 -0.06 -0.01 -0.07 4 6 0.01 0.02 -0.03 -0.03 -0.01 -0.04 0.03 -0.02 0.01 5 6 -0.10 -0.03 0.07 0.01 0.00 0.07 0.09 0.09 -0.04 6 6 0.03 -0.04 -0.03 0.04 0.01 -0.01 -0.07 0.07 0.01 7 6 0.04 -0.15 -0.01 0.03 0.01 -0.02 -0.12 0.05 0.03 8 6 -0.00 0.08 0.02 -0.00 -0.01 0.01 -0.01 -0.03 -0.00 9 6 0.07 0.18 -0.03 -0.06 -0.09 0.03 0.12 0.19 -0.05 10 6 -0.05 -0.06 0.02 0.01 0.03 -0.01 -0.01 -0.05 0.01 11 6 0.08 -0.05 -0.01 -0.01 0.02 -0.00 -0.00 -0.06 0.01 12 1 0.30 -0.02 -0.04 -0.14 0.01 0.03 0.32 -0.02 -0.05 13 1 0.03 0.05 0.00 0.03 -0.05 -0.01 -0.11 0.12 0.02 14 1 0.00 0.05 -0.02 0.04 -0.05 0.01 -0.12 0.12 -0.02 15 8 -0.05 -0.08 0.02 0.01 0.04 -0.01 -0.02 -0.07 0.01 16 1 0.08 0.11 -0.18 -0.07 -0.10 -0.01 0.09 0.25 -0.03 17 1 -0.29 0.07 -0.02 0.08 -0.01 -0.03 -0.16 -0.02 0.04 18 1 0.11 -0.13 0.07 0.08 0.02 0.03 -0.32 0.03 -0.02 19 6 -0.02 0.15 -0.03 0.01 0.01 -0.01 0.02 -0.15 0.03 20 1 -0.08 0.26 0.01 -0.04 0.08 0.01 0.09 -0.28 0.00 21 1 -0.05 0.17 0.01 -0.02 -0.02 0.02 0.06 -0.15 -0.01 22 1 -0.02 0.04 0.01 -0.02 -0.07 0.02 0.03 -0.05 -0.01 23 1 -0.04 -0.21 0.21 0.06 -0.02 0.11 0.08 0.05 -0.02 24 1 -0.08 -0.12 -0.17 0.04 -0.01 0.02 0.26 0.15 -0.01 25 1 0.19 0.06 0.08 0.08 0.11 -0.02 0.01 0.12 -0.08 26 1 -0.05 -0.03 -0.12 -0.05 -0.01 -0.01 -0.02 0.00 0.13 27 1 0.12 0.07 0.39 -0.01 0.20 0.76 -0.11 0.08 0.35 28 6 -0.03 0.08 -0.03 0.01 -0.05 -0.01 0.01 -0.07 0.00 29 1 -0.09 0.15 0.01 0.06 -0.06 0.10 0.09 -0.13 0.07 30 1 -0.07 0.12 0.00 -0.05 0.13 0.02 -0.00 0.06 0.01 31 1 -0.01 -0.00 0.03 0.10 -0.14 0.09 0.07 -0.07 0.04 32 1 -0.07 -0.08 -0.04 0.06 0.02 -0.15 0.09 0.06 -0.09 33 1 -0.11 -0.12 0.01 -0.14 -0.17 -0.02 -0.06 -0.09 -0.01 34 1 0.03 0.02 -0.04 0.18 0.14 -0.13 0.10 0.06 -0.06 34 35 36 A A A Frequencies -- 951.2787 974.1716 983.3635 Red. masses -- 1.6840 1.4176 1.9136 Frc consts -- 0.8979 0.7927 1.0902 IR Inten -- 4.8048 0.5899 84.6706 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.02 -0.12 0.01 0.00 -0.00 -0.01 0.00 2 6 -0.02 0.01 -0.01 0.01 0.08 -0.02 0.01 -0.00 -0.00 3 6 -0.01 -0.01 0.06 -0.01 0.00 0.00 0.01 0.00 -0.00 4 6 -0.00 -0.01 -0.10 0.02 0.01 -0.00 -0.02 0.00 -0.00 5 6 0.03 0.03 0.08 -0.00 0.00 -0.00 0.01 -0.02 0.01 6 6 0.02 0.03 0.06 -0.00 -0.01 -0.01 0.02 -0.02 -0.00 7 6 -0.03 -0.01 -0.15 0.00 -0.00 0.01 0.01 0.01 -0.01 8 6 0.01 0.01 0.08 0.00 0.00 -0.01 -0.05 0.04 0.00 9 6 -0.00 0.00 -0.02 0.00 -0.00 0.00 -0.06 -0.02 0.01 10 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.14 -0.07 -0.01 11 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.13 -0.12 0.04 12 1 0.01 -0.00 -0.01 -0.02 0.00 0.00 0.52 -0.04 -0.09 13 1 -0.02 0.01 -0.00 0.01 -0.01 -0.00 -0.40 0.33 0.08 14 1 0.01 0.00 -0.01 0.01 -0.01 0.00 -0.42 0.31 -0.03 15 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.06 0.08 -0.02 16 1 -0.01 0.01 -0.03 0.00 -0.01 -0.01 -0.17 0.14 0.02 17 1 -0.04 -0.03 -0.14 0.01 0.00 0.02 -0.02 0.03 -0.01 18 1 0.11 0.14 0.81 -0.00 -0.02 -0.07 0.10 0.02 -0.01 19 6 0.02 -0.03 -0.03 -0.00 0.00 0.00 0.01 0.02 -0.01 20 1 -0.01 0.05 0.09 0.01 -0.01 -0.00 -0.04 0.10 -0.01 21 1 -0.06 0.10 0.06 0.00 0.01 -0.01 -0.02 -0.01 0.01 22 1 0.04 -0.24 0.08 0.00 0.02 -0.00 -0.02 -0.02 -0.00 23 1 -0.11 -0.12 0.06 0.01 0.00 0.00 0.02 0.03 -0.01 24 1 0.09 0.01 -0.03 -0.01 -0.01 -0.01 -0.04 -0.02 0.04 25 1 -0.04 0.07 -0.16 0.03 0.01 0.01 -0.03 -0.05 0.02 26 1 -0.09 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 -0.04 27 1 -0.07 -0.07 -0.15 -0.05 -0.01 -0.00 0.03 0.01 -0.00 28 6 0.01 -0.02 0.01 0.12 -0.03 0.00 0.01 0.01 -0.00 29 1 0.01 -0.03 -0.01 -0.27 0.31 -0.06 -0.04 0.05 -0.01 30 1 0.02 -0.05 0.00 -0.01 -0.37 0.14 -0.01 -0.02 0.01 31 1 -0.01 0.01 -0.01 -0.02 -0.38 0.06 -0.00 -0.03 0.01 32 1 0.09 0.07 0.00 0.35 0.23 -0.09 -0.01 -0.01 0.00 33 1 0.04 -0.00 0.02 -0.08 -0.34 0.14 -0.01 -0.01 0.00 34 1 -0.03 -0.07 0.03 -0.10 -0.37 0.07 -0.00 -0.00 0.00 37 38 39 A A A Frequencies -- 992.7435 1001.7444 1015.2362 Red. masses -- 1.7926 1.6036 1.8726 Frc consts -- 1.0409 0.9481 1.1372 IR Inten -- 0.1830 5.9235 13.4302 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 0.07 -0.03 2 6 0.04 -0.02 0.01 -0.00 -0.01 -0.00 -0.06 -0.00 0.01 3 6 0.01 -0.01 -0.03 0.00 -0.00 0.04 -0.03 -0.10 0.03 4 6 -0.14 0.03 -0.05 -0.04 -0.00 -0.11 0.11 0.06 0.01 5 6 0.16 -0.02 0.05 0.04 -0.00 0.11 0.02 0.06 -0.06 6 6 -0.02 -0.04 0.03 0.00 0.01 -0.01 -0.03 -0.08 0.04 7 6 0.01 -0.00 -0.02 0.01 0.02 0.04 0.02 -0.06 -0.01 8 6 -0.01 -0.02 0.03 -0.03 -0.03 -0.11 0.00 0.03 -0.03 9 6 0.00 0.02 -0.02 0.02 0.02 0.09 -0.01 -0.02 0.03 10 6 -0.01 0.00 0.00 -0.01 -0.00 -0.02 0.02 -0.01 -0.01 11 6 0.01 0.00 -0.00 0.01 0.00 0.02 -0.01 -0.00 0.01 12 1 -0.00 -0.00 0.00 0.00 -0.01 -0.04 0.02 -0.00 -0.02 13 1 0.03 -0.01 -0.00 -0.07 0.01 -0.01 -0.07 0.03 0.00 14 1 0.02 -0.01 0.00 0.06 -0.01 -0.03 -0.00 0.01 -0.01 15 8 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 16 1 0.00 0.05 0.07 -0.10 -0.06 -0.54 -0.02 -0.08 -0.14 17 1 -0.04 -0.04 -0.10 0.11 0.09 0.67 0.08 0.06 0.17 18 1 0.02 0.02 0.10 -0.06 -0.01 -0.17 0.19 -0.04 0.11 19 6 -0.09 0.02 0.02 0.01 -0.02 -0.03 -0.11 0.04 0.01 20 1 0.17 -0.37 0.00 -0.00 0.04 0.07 0.16 -0.35 0.03 21 1 0.11 0.22 -0.10 -0.04 0.12 0.04 0.08 0.33 -0.09 22 1 0.09 0.34 -0.03 0.03 -0.19 0.06 0.11 0.31 -0.01 23 1 0.29 0.30 -0.04 -0.00 -0.04 0.10 0.12 0.06 0.00 24 1 -0.05 -0.02 0.24 0.08 0.00 0.07 -0.10 -0.03 -0.19 25 1 -0.19 -0.25 0.05 -0.05 0.01 -0.12 0.24 0.17 0.05 26 1 -0.01 -0.01 -0.28 -0.07 0.00 -0.07 0.01 0.01 -0.03 27 1 0.17 0.05 -0.00 0.02 -0.03 -0.10 -0.12 -0.12 0.07 28 6 0.01 0.04 -0.03 -0.00 0.01 0.00 -0.04 -0.04 0.03 29 1 -0.13 0.18 -0.01 -0.00 0.00 -0.01 0.17 -0.24 0.02 30 1 -0.05 -0.01 0.03 0.00 0.00 -0.00 0.05 0.06 -0.06 31 1 0.00 -0.10 0.03 -0.01 0.02 -0.01 -0.01 0.17 -0.04 32 1 -0.09 -0.07 0.01 0.00 0.01 0.01 0.23 0.18 -0.04 33 1 -0.03 0.00 -0.02 0.02 0.02 -0.00 0.06 -0.04 0.04 34 1 0.03 0.06 -0.03 -0.01 -0.00 0.01 -0.02 -0.12 0.03 40 41 42 A A A Frequencies -- 1024.8728 1031.4612 1052.3861 Red. masses -- 1.7983 1.2568 1.7762 Frc consts -- 1.1129 0.7878 1.1590 IR Inten -- 4.2069 2.8329 9.8468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 0.03 -0.01 -0.03 -0.09 0.00 -0.00 0.00 2 6 0.03 0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.01 0.04 -0.07 -0.00 -0.00 -0.05 -0.00 0.00 -0.01 4 6 -0.01 -0.02 0.15 -0.02 -0.01 0.00 -0.00 -0.00 0.02 5 6 -0.03 -0.02 -0.14 0.01 -0.01 0.00 0.00 0.00 -0.02 6 6 0.01 0.01 0.05 0.00 0.01 0.00 0.00 0.00 0.02 7 6 -0.02 -0.01 -0.07 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 8 6 -0.01 -0.01 -0.05 -0.00 -0.01 -0.00 -0.00 -0.00 -0.03 9 6 0.01 0.01 0.05 0.00 0.00 0.00 -0.01 -0.01 -0.04 10 6 -0.01 -0.01 -0.03 -0.00 0.00 -0.00 0.04 0.03 0.20 11 6 0.01 0.01 0.03 0.00 0.00 0.00 -0.03 -0.02 -0.15 12 1 -0.02 -0.01 -0.06 -0.00 -0.00 -0.00 0.05 0.05 0.30 13 1 -0.12 0.01 -0.01 -0.01 -0.00 -0.00 0.59 -0.07 0.05 14 1 0.13 -0.03 -0.05 0.01 -0.00 -0.00 -0.54 0.11 0.23 15 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.04 16 1 -0.06 -0.05 -0.34 -0.01 0.01 -0.01 -0.01 -0.01 -0.06 17 1 0.08 0.06 0.42 -0.00 -0.00 0.02 0.05 0.05 0.29 18 1 0.09 0.09 0.57 -0.01 0.01 0.03 0.02 0.01 0.10 19 6 0.00 0.00 0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.01 20 1 -0.00 -0.01 -0.02 -0.01 0.01 -0.00 0.01 -0.01 0.03 21 1 0.01 -0.05 -0.01 -0.00 -0.02 0.00 -0.01 0.07 0.01 22 1 -0.01 0.04 -0.01 -0.01 -0.01 -0.00 0.02 -0.04 0.02 23 1 -0.05 0.07 -0.19 0.01 0.02 -0.01 -0.01 0.00 -0.03 24 1 -0.09 0.01 -0.02 0.01 0.00 0.03 -0.01 0.00 -0.01 25 1 -0.09 -0.15 0.16 -0.02 -0.01 0.00 -0.02 -0.02 0.02 26 1 0.10 -0.01 0.07 -0.01 -0.01 -0.01 0.01 -0.00 0.01 27 1 0.04 0.09 0.09 0.05 0.14 0.44 -0.00 0.01 0.02 28 6 0.02 0.01 -0.02 0.01 0.03 0.10 0.00 0.00 -0.00 29 1 -0.08 0.13 0.01 -0.04 -0.02 -0.20 -0.01 0.01 -0.00 30 1 -0.04 -0.01 0.04 0.20 -0.39 -0.03 -0.00 -0.01 0.00 31 1 0.03 -0.13 0.04 -0.22 0.30 -0.18 0.00 -0.01 0.00 32 1 -0.14 -0.11 0.01 -0.02 0.02 0.17 -0.02 -0.01 0.00 33 1 -0.07 -0.01 -0.03 0.29 0.29 0.00 -0.00 0.01 -0.00 34 1 0.04 0.09 -0.04 -0.27 -0.21 0.19 0.00 0.01 -0.00 43 44 45 A A A Frequencies -- 1075.3406 1079.1728 1118.3700 Red. masses -- 1.5204 1.9437 1.6570 Frc consts -- 1.0358 1.3337 1.2211 IR Inten -- 1.3546 2.3102 0.5178 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.02 -0.09 0.02 -0.02 -0.03 -0.12 2 6 0.01 0.01 0.00 0.02 0.06 -0.02 0.02 0.04 0.17 3 6 -0.01 0.00 -0.03 -0.01 0.12 -0.02 0.01 -0.00 -0.02 4 6 -0.00 -0.00 0.05 0.00 -0.12 -0.02 -0.00 -0.00 -0.00 5 6 0.01 0.01 -0.05 -0.00 0.12 0.03 0.00 0.00 0.00 6 6 0.02 0.02 0.13 -0.04 -0.03 -0.01 -0.01 -0.00 -0.00 7 6 0.01 -0.01 0.01 0.00 -0.10 0.02 -0.01 -0.01 0.00 8 6 0.00 0.01 0.02 0.02 0.07 -0.01 0.00 0.01 -0.00 9 6 -0.00 -0.00 -0.00 -0.00 -0.04 0.01 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.01 0.02 -0.01 -0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 12 1 -0.01 -0.00 -0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 13 1 -0.03 0.00 -0.00 -0.02 0.01 0.00 -0.00 -0.00 -0.00 14 1 0.03 -0.01 -0.01 -0.01 0.01 0.00 -0.00 -0.00 0.00 15 8 0.00 0.00 0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 16 1 0.02 0.00 0.07 0.09 -0.15 0.01 0.02 -0.02 0.00 17 1 -0.02 -0.02 -0.14 0.05 0.07 -0.03 0.01 0.01 -0.00 18 1 -0.05 -0.06 -0.32 0.15 -0.10 -0.04 0.00 -0.01 -0.00 19 6 -0.04 -0.03 -0.14 -0.05 0.00 0.02 0.00 0.00 0.00 20 1 0.08 -0.04 0.31 0.08 -0.21 -0.01 -0.00 0.01 -0.01 21 1 -0.14 0.58 0.10 0.06 0.08 -0.06 0.00 -0.01 -0.00 22 1 0.23 -0.46 0.20 0.03 0.20 -0.02 -0.01 0.00 -0.00 23 1 -0.08 -0.03 -0.08 -0.02 -0.17 0.18 -0.02 -0.02 0.00 24 1 -0.02 0.02 -0.01 0.30 0.14 -0.19 0.03 0.01 0.00 25 1 -0.07 -0.06 0.04 -0.03 0.15 -0.18 -0.02 -0.00 -0.02 26 1 0.03 -0.00 0.01 -0.27 -0.13 0.21 -0.01 -0.01 0.01 27 1 -0.02 0.02 0.05 -0.28 0.04 -0.02 0.02 0.01 0.00 28 6 0.01 0.01 -0.01 0.05 -0.02 0.00 -0.02 -0.03 -0.11 29 1 -0.03 0.05 -0.00 -0.07 0.09 -0.02 0.04 0.04 0.25 30 1 -0.01 -0.02 0.02 0.02 -0.12 0.04 -0.23 0.39 0.04 31 1 0.00 -0.05 0.01 0.00 -0.11 0.01 0.26 -0.28 0.19 32 1 -0.06 -0.05 0.02 -0.31 -0.24 0.09 0.04 0.08 0.23 33 1 -0.00 0.03 -0.02 -0.01 0.14 -0.07 0.35 0.28 0.04 34 1 0.01 0.04 -0.01 -0.01 0.15 -0.00 -0.33 -0.24 0.23 46 47 48 A A A Frequencies -- 1133.5167 1149.2260 1182.7925 Red. masses -- 1.8837 2.2658 1.5569 Frc consts -- 1.4260 1.7631 1.2833 IR Inten -- 22.8994 6.2467 0.5123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 0.00 -0.09 0.02 0.00 -0.03 -0.03 0.01 2 6 0.03 -0.05 -0.00 0.07 0.04 -0.02 0.04 0.10 -0.03 3 6 0.08 0.02 -0.04 0.13 0.10 -0.04 0.04 0.03 0.00 4 6 -0.06 -0.03 0.02 -0.05 -0.11 0.04 -0.02 -0.01 -0.00 5 6 0.04 0.03 -0.01 -0.06 0.02 0.01 0.06 -0.04 -0.02 6 6 -0.06 -0.01 0.02 0.07 0.03 -0.01 -0.04 -0.06 0.05 7 6 -0.09 -0.11 0.03 0.11 0.07 -0.03 -0.08 0.02 0.01 8 6 0.03 0.12 -0.02 -0.02 -0.10 0.02 0.00 0.03 -0.01 9 6 0.03 -0.04 0.00 -0.03 0.03 0.00 0.02 -0.00 -0.00 10 6 0.03 -0.02 -0.00 -0.02 0.02 0.00 0.02 -0.02 -0.00 11 6 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.02 -0.00 12 1 -0.06 0.01 0.01 0.06 -0.01 -0.01 -0.08 0.01 0.01 13 1 -0.01 -0.01 -0.00 0.01 0.01 0.01 0.00 -0.02 -0.01 14 1 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.01 -0.02 0.01 15 8 0.01 0.02 -0.01 -0.01 -0.02 0.00 -0.00 0.00 0.00 16 1 0.24 -0.31 0.00 -0.23 0.27 -0.00 0.07 -0.05 -0.00 17 1 0.06 0.13 -0.03 -0.05 -0.11 0.02 0.03 0.03 -0.01 18 1 -0.03 -0.11 0.03 0.12 0.07 -0.04 -0.13 0.02 0.04 19 6 0.02 0.00 -0.01 -0.05 -0.02 0.01 0.05 0.04 -0.03 20 1 -0.05 0.11 -0.00 0.10 -0.23 0.04 -0.08 0.25 0.02 21 1 -0.04 -0.05 0.03 0.05 0.13 -0.05 -0.08 -0.05 0.07 22 1 -0.03 -0.08 0.00 0.08 0.10 0.01 -0.04 -0.13 0.01 23 1 -0.08 -0.05 -0.05 -0.05 -0.09 0.08 0.41 0.29 0.04 24 1 0.30 0.15 0.10 -0.03 -0.02 -0.10 -0.32 -0.15 0.01 25 1 -0.26 -0.19 -0.03 -0.07 -0.01 -0.03 0.21 0.14 0.08 26 1 0.06 0.01 0.03 -0.32 -0.20 0.09 -0.36 -0.20 -0.14 27 1 0.41 0.12 -0.03 0.17 0.11 -0.05 -0.27 -0.06 0.01 28 6 -0.06 0.00 0.01 -0.07 -0.05 0.02 -0.02 -0.05 0.02 29 1 0.09 -0.14 0.01 0.20 -0.29 0.06 0.13 -0.18 0.04 30 1 0.03 0.11 -0.07 0.06 0.19 -0.11 0.05 0.06 -0.05 31 1 -0.01 0.18 -0.04 0.05 0.23 -0.02 0.05 0.09 0.00 32 1 0.26 0.20 -0.10 0.18 0.14 -0.06 -0.08 -0.06 0.02 33 1 -0.05 -0.20 0.09 -0.06 -0.21 0.09 -0.04 -0.05 0.01 34 1 0.02 -0.17 -0.01 -0.05 -0.21 0.02 -0.05 -0.05 0.03 49 50 51 A A A Frequencies -- 1208.0223 1231.4448 1257.6009 Red. masses -- 2.5026 1.8921 1.8939 Frc consts -- 2.1517 1.6905 1.7648 IR Inten -- 178.9931 25.7199 2.9347 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 0.01 0.02 -0.00 -0.02 -0.05 0.02 2 6 0.01 0.02 -0.01 -0.02 -0.05 0.02 0.08 0.19 -0.06 3 6 0.01 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.10 0.00 4 6 -0.00 0.00 0.00 0.00 -0.03 -0.00 -0.02 0.11 0.01 5 6 0.00 -0.02 -0.00 0.03 0.07 -0.03 0.03 0.01 0.02 6 6 0.01 0.03 -0.00 -0.12 -0.16 0.06 -0.03 -0.01 -0.02 7 6 -0.02 -0.02 0.01 -0.01 0.05 -0.01 0.01 -0.01 0.00 8 6 0.04 -0.02 -0.00 -0.00 -0.09 0.01 -0.00 -0.02 0.00 9 6 -0.03 -0.04 0.01 0.02 0.02 -0.01 0.00 0.00 -0.00 10 6 -0.22 0.22 0.01 -0.05 0.05 0.00 -0.00 0.01 -0.00 11 6 0.04 -0.14 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.00 12 1 0.65 -0.07 -0.11 0.09 -0.01 -0.02 0.01 -0.00 -0.00 13 1 0.01 0.17 0.08 0.03 0.02 0.01 0.00 0.00 0.00 14 1 -0.02 0.14 -0.13 0.02 0.01 -0.02 0.00 0.00 -0.00 15 8 0.08 0.02 -0.02 -0.01 -0.03 0.01 -0.00 -0.01 0.00 16 1 0.27 -0.44 0.02 -0.19 0.27 -0.01 -0.06 0.09 -0.01 17 1 0.20 -0.02 -0.03 0.33 -0.08 -0.05 0.10 -0.01 -0.02 18 1 -0.13 -0.02 0.03 0.58 0.07 -0.11 0.23 -0.01 -0.06 19 6 -0.00 -0.00 -0.00 0.05 0.07 -0.02 0.01 0.00 0.01 20 1 0.02 -0.03 0.01 -0.10 0.30 -0.01 -0.02 0.02 -0.04 21 1 -0.01 -0.02 0.00 -0.10 -0.04 0.08 0.00 -0.03 -0.00 22 1 -0.00 -0.03 0.01 -0.10 -0.09 -0.02 -0.04 -0.00 -0.01 23 1 0.04 0.04 -0.01 0.15 0.07 0.05 -0.39 -0.17 -0.17 24 1 -0.08 -0.04 0.02 0.29 0.15 -0.04 0.22 0.10 0.09 25 1 0.04 0.01 0.02 -0.01 0.01 -0.03 -0.32 -0.24 -0.02 26 1 -0.04 -0.02 -0.03 0.06 0.03 0.09 0.26 0.15 -0.16 27 1 -0.05 -0.01 0.00 0.12 0.05 -0.02 -0.26 -0.15 0.10 28 6 -0.00 -0.01 0.00 0.01 0.02 -0.01 -0.03 -0.06 0.02 29 1 0.02 -0.03 0.01 -0.05 0.07 -0.01 0.18 -0.25 0.05 30 1 0.01 0.01 -0.01 -0.02 -0.01 0.02 0.06 0.01 -0.06 31 1 0.01 0.01 0.00 -0.02 -0.02 -0.01 0.06 0.04 0.04 32 1 -0.02 -0.01 0.00 0.05 0.04 -0.01 -0.19 -0.14 0.04 33 1 -0.01 -0.01 0.00 0.02 0.02 0.00 -0.08 -0.08 -0.01 34 1 -0.01 -0.01 0.00 0.02 0.02 -0.01 -0.05 -0.05 0.04 52 53 54 A A A Frequencies -- 1294.6628 1302.1311 1321.9358 Red. masses -- 1.2791 1.3856 1.1528 Frc consts -- 1.2632 1.3842 1.1869 IR Inten -- 29.3242 18.9484 3.4680 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 2 6 -0.02 -0.05 0.01 0.01 0.04 -0.01 -0.02 -0.03 0.01 3 6 -0.00 0.02 -0.03 0.00 -0.01 0.03 0.00 0.03 0.01 4 6 0.06 0.02 0.04 -0.07 -0.03 -0.04 -0.04 0.04 0.02 5 6 0.06 0.01 0.04 -0.05 -0.04 -0.03 0.04 -0.05 -0.02 6 6 0.01 0.01 -0.03 0.04 0.06 0.01 -0.02 0.04 -0.01 7 6 -0.05 -0.05 0.02 -0.03 -0.08 0.01 0.01 -0.01 0.00 8 6 0.04 0.02 -0.01 0.05 0.03 -0.02 -0.02 -0.01 0.00 9 6 -0.03 0.02 0.00 -0.04 0.02 0.00 0.01 -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 -0.01 -0.00 0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 13 1 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 15 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 16 1 -0.23 0.27 -0.00 -0.25 0.29 0.00 0.03 -0.03 -0.00 17 1 0.57 0.03 -0.11 0.56 0.04 -0.10 -0.03 -0.01 0.01 18 1 -0.11 -0.06 0.01 -0.11 -0.08 0.06 0.26 -0.01 -0.05 19 6 -0.00 0.02 0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.00 20 1 0.03 -0.04 -0.01 0.04 -0.10 0.01 0.03 -0.05 -0.00 21 1 -0.01 -0.07 -0.00 -0.01 -0.01 -0.01 0.00 -0.05 -0.01 22 1 -0.03 -0.04 0.02 0.01 -0.03 0.02 -0.00 -0.03 0.01 23 1 -0.25 -0.11 -0.11 0.24 0.09 0.10 -0.37 -0.10 -0.28 24 1 -0.30 -0.16 -0.12 0.20 0.11 0.17 0.25 0.11 0.23 25 1 -0.26 -0.12 -0.12 0.35 0.16 0.16 0.45 0.19 0.29 26 1 -0.31 -0.18 -0.14 0.26 0.15 0.11 -0.35 -0.18 -0.24 27 1 -0.10 -0.00 0.03 0.10 0.01 -0.04 -0.07 0.00 -0.02 28 6 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.00 29 1 -0.05 0.06 -0.01 0.04 -0.05 0.01 -0.05 0.05 -0.00 30 1 -0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 0.02 0.01 31 1 -0.01 0.02 -0.02 0.01 -0.02 0.02 -0.00 0.03 -0.02 32 1 0.04 0.03 -0.02 -0.04 -0.02 0.02 0.03 0.02 -0.00 33 1 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.02 0.02 -0.00 34 1 0.02 0.01 -0.02 -0.03 -0.01 0.02 0.01 0.02 -0.01 55 56 57 A A A Frequencies -- 1372.2283 1382.7739 1405.8041 Red. masses -- 1.4549 1.3196 1.3390 Frc consts -- 1.6141 1.4867 1.5591 IR Inten -- 4.0194 2.5312 6.6789 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.03 -0.03 0.01 2 6 0.02 -0.04 0.01 -0.01 0.03 -0.01 -0.08 0.10 -0.02 3 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.04 -0.04 0.01 4 6 0.08 0.06 0.01 -0.02 -0.04 -0.01 0.07 0.01 0.03 5 6 -0.10 -0.07 -0.02 0.04 0.01 0.02 -0.02 -0.02 -0.01 6 6 0.01 0.09 0.00 -0.00 0.11 -0.02 0.00 -0.01 0.00 7 6 -0.02 -0.03 0.00 -0.05 -0.02 0.01 0.00 0.00 -0.00 8 6 -0.03 -0.01 0.00 -0.07 -0.02 0.02 0.01 0.00 -0.00 9 6 0.01 0.01 -0.00 0.03 0.02 -0.01 -0.00 -0.00 0.00 10 6 0.01 -0.00 -0.00 0.02 -0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 12 1 -0.02 0.00 0.00 -0.03 0.00 0.01 -0.03 -0.01 0.01 13 1 -0.01 0.00 -0.01 -0.03 -0.00 -0.01 -0.03 0.01 -0.01 14 1 -0.01 0.00 0.01 -0.02 0.00 0.02 -0.03 0.02 0.02 15 8 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 16 1 0.07 -0.06 -0.00 0.18 -0.16 -0.01 -0.01 0.01 0.00 17 1 0.05 -0.00 -0.00 0.13 -0.01 -0.02 -0.02 0.00 0.00 18 1 0.37 -0.01 -0.03 0.63 -0.00 -0.12 -0.05 0.00 0.01 19 6 -0.01 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 20 1 0.06 -0.11 0.04 0.10 -0.17 0.00 0.02 -0.02 0.03 21 1 -0.01 -0.06 -0.00 -0.01 -0.17 -0.02 -0.01 -0.03 -0.00 22 1 0.02 -0.05 0.03 -0.00 -0.16 0.07 0.02 -0.00 0.01 23 1 0.43 0.16 0.23 0.01 0.06 -0.03 0.06 -0.01 0.05 24 1 0.25 0.14 0.25 -0.42 -0.22 -0.20 0.09 0.05 0.11 25 1 -0.34 -0.15 -0.19 0.06 0.03 0.01 -0.09 0.05 -0.11 26 1 -0.22 -0.12 -0.18 0.16 0.08 0.15 -0.31 -0.21 -0.18 27 1 -0.28 -0.07 0.04 0.19 0.04 -0.02 0.73 0.16 -0.12 28 6 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 29 1 -0.07 0.07 -0.01 0.06 -0.05 0.00 0.14 -0.13 0.03 30 1 -0.01 0.08 0.00 0.01 -0.06 -0.00 0.03 -0.20 0.00 31 1 -0.01 0.08 -0.04 0.01 -0.06 0.03 0.04 -0.16 0.09 32 1 0.02 0.02 -0.01 -0.02 -0.02 0.01 -0.05 -0.06 0.02 33 1 0.02 -0.02 0.02 -0.01 0.00 -0.01 -0.08 0.06 -0.09 34 1 0.02 -0.02 -0.02 -0.02 0.01 0.01 -0.07 0.11 0.06 58 59 60 A A A Frequencies -- 1406.6374 1439.7988 1445.3806 Red. masses -- 1.2840 1.3371 1.2993 Frc consts -- 1.4968 1.6331 1.5993 IR Inten -- 24.9020 5.9811 13.4321 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.07 -0.09 0.03 -0.01 -0.02 0.01 2 6 -0.01 0.01 -0.00 -0.00 0.06 -0.02 -0.00 0.01 -0.00 3 6 -0.00 -0.00 0.00 -0.01 -0.02 0.01 -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 0.01 -0.01 0.01 6 6 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.06 -0.01 7 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.02 0.01 8 6 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 10 6 0.03 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 11 6 -0.15 0.04 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 1 0.49 0.10 -0.10 0.00 0.00 -0.00 -0.01 -0.00 0.00 13 1 0.54 -0.17 0.17 0.00 -0.00 -0.00 -0.00 0.01 0.00 14 1 0.46 -0.23 -0.29 0.00 -0.00 0.00 -0.00 0.01 -0.00 15 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 -0.04 0.05 -0.00 0.01 -0.01 -0.00 -0.02 0.03 -0.00 17 1 -0.03 0.01 0.00 0.00 0.00 -0.00 0.06 0.00 -0.01 18 1 0.03 -0.00 -0.00 -0.02 0.00 0.00 0.18 -0.02 -0.03 19 6 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.04 -0.14 0.01 20 1 0.00 -0.01 0.00 0.03 -0.04 0.00 -0.26 0.34 -0.01 21 1 0.00 -0.01 -0.00 0.01 -0.06 -0.02 -0.08 0.54 0.23 22 1 0.01 -0.00 0.00 0.02 -0.05 0.04 -0.17 0.47 -0.34 23 1 0.01 0.01 0.01 0.00 -0.00 0.01 0.00 0.04 -0.03 24 1 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.08 -0.06 -0.04 25 1 -0.01 0.00 -0.01 -0.00 -0.04 0.01 -0.00 0.02 -0.01 26 1 -0.02 -0.01 -0.01 0.02 0.02 0.04 -0.03 -0.02 -0.02 27 1 0.05 0.01 -0.01 0.15 0.02 -0.02 0.05 0.01 -0.01 28 6 0.00 0.00 -0.00 0.04 -0.09 0.02 -0.00 0.00 -0.00 29 1 0.01 -0.01 0.00 -0.22 0.16 -0.03 0.02 -0.01 0.00 30 1 0.00 -0.01 0.00 -0.09 0.33 0.07 0.00 -0.02 -0.00 31 1 0.00 -0.01 0.01 -0.12 0.25 -0.21 0.00 -0.02 0.01 32 1 -0.00 -0.00 0.00 0.38 0.13 -0.07 0.07 0.03 -0.01 33 1 -0.01 0.00 -0.01 0.22 0.41 0.04 0.04 0.08 0.00 34 1 -0.00 0.01 0.00 0.20 0.32 -0.28 0.03 0.06 -0.05 61 62 63 A A A Frequencies -- 1450.7804 1478.9666 1497.4802 Red. masses -- 1.2513 1.5964 1.0936 Frc consts -- 1.5517 2.0574 1.4449 IR Inten -- 1.1824 69.8906 14.3718 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 2 6 -0.03 0.03 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.00 0.00 -0.01 6 6 0.00 0.00 -0.00 0.07 -0.07 -0.00 0.02 -0.02 -0.00 7 6 -0.00 -0.00 0.00 0.02 0.04 -0.01 0.00 0.01 -0.00 8 6 -0.00 -0.00 0.00 -0.10 -0.07 0.03 -0.03 -0.02 0.01 9 6 0.00 0.00 -0.00 -0.05 0.13 -0.01 -0.01 0.03 -0.00 10 6 0.00 0.00 -0.00 0.04 -0.06 0.00 0.03 -0.01 -0.00 11 6 0.00 -0.00 -0.00 -0.02 0.04 -0.00 -0.00 -0.05 0.01 12 1 -0.00 -0.00 0.00 0.14 0.05 -0.03 -0.39 -0.08 0.08 13 1 -0.00 0.00 0.00 -0.09 -0.22 -0.09 0.29 0.49 0.24 14 1 -0.00 0.00 -0.00 -0.04 -0.18 0.18 0.16 0.38 -0.46 15 8 -0.00 -0.00 0.00 0.00 0.02 -0.00 -0.02 -0.01 0.01 16 1 0.00 -0.00 -0.00 0.42 -0.46 -0.01 0.13 -0.13 -0.00 17 1 0.01 0.00 -0.00 0.55 -0.06 -0.09 0.14 -0.01 -0.02 18 1 0.02 -0.00 -0.00 -0.16 0.04 0.02 -0.04 0.01 0.01 19 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 20 1 -0.02 0.03 0.00 -0.04 0.04 -0.04 -0.01 0.01 -0.04 21 1 -0.01 0.05 0.02 0.01 0.12 0.01 0.02 0.04 -0.01 22 1 -0.01 0.05 -0.03 -0.04 0.07 -0.04 -0.01 -0.00 -0.00 23 1 -0.00 0.01 -0.01 -0.05 -0.11 0.04 -0.01 -0.05 0.03 24 1 -0.02 -0.02 -0.03 0.08 0.07 0.08 0.00 0.02 0.04 25 1 0.03 -0.05 0.03 0.01 0.02 -0.00 -0.00 0.02 -0.01 26 1 -0.03 0.01 0.07 -0.00 -0.01 -0.03 0.01 -0.00 -0.02 27 1 0.18 0.04 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 28 6 0.06 -0.10 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 29 1 -0.29 0.22 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 30 1 -0.14 0.41 0.12 -0.00 -0.00 0.00 -0.01 -0.00 0.01 31 1 -0.18 0.30 -0.28 -0.00 0.00 -0.00 -0.00 0.01 -0.01 32 1 -0.31 -0.13 0.06 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 33 1 -0.23 -0.28 -0.09 -0.00 -0.00 0.00 0.00 0.00 -0.00 34 1 -0.20 -0.18 0.25 0.00 -0.00 0.00 0.00 -0.01 -0.00 64 65 66 A A A Frequencies -- 1502.1777 1504.0181 1504.4751 Red. masses -- 1.0491 1.0774 1.0489 Frc consts -- 1.3948 1.4359 1.3988 IR Inten -- 0.7519 2.3342 7.0658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.04 0.00 -0.00 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 -0.01 -0.00 -0.00 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 0.01 0.02 -0.03 -0.00 -0.00 0.00 5 6 -0.01 -0.01 0.01 -0.02 -0.02 0.04 0.00 0.00 -0.00 6 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 7 6 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 9 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 10 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.02 11 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.06 12 1 -0.01 -0.00 0.00 -0.02 0.00 0.02 0.13 0.11 0.71 13 1 0.01 0.01 0.01 0.01 0.03 0.01 -0.20 0.44 0.03 14 1 0.00 0.01 -0.01 0.01 0.00 -0.02 0.22 -0.42 0.09 15 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.01 -0.00 0.03 -0.03 -0.00 -0.00 -0.00 -0.01 17 1 0.02 -0.00 -0.00 0.07 -0.00 -0.00 -0.00 -0.00 -0.01 18 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 -0.01 -0.02 -0.02 -0.03 0.00 0.00 0.00 20 1 0.00 0.02 0.07 -0.04 0.17 0.37 0.00 -0.01 -0.01 21 1 -0.02 -0.04 0.00 -0.02 -0.20 -0.05 0.00 0.01 0.00 22 1 0.05 0.04 0.00 0.34 0.23 0.06 -0.01 -0.01 -0.00 23 1 -0.01 0.08 -0.05 -0.05 0.30 -0.19 0.00 -0.01 0.00 24 1 0.06 -0.01 -0.07 0.21 -0.06 -0.29 -0.00 0.00 0.01 25 1 0.01 -0.07 0.04 0.05 -0.27 0.16 -0.00 0.01 -0.00 26 1 -0.05 0.01 0.06 -0.16 0.05 0.26 0.00 -0.00 -0.01 27 1 0.01 0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 28 6 -0.00 0.01 0.04 -0.02 -0.01 -0.01 0.00 0.00 0.00 29 1 -0.05 -0.10 -0.41 -0.06 0.08 0.09 0.00 -0.00 -0.00 30 1 0.16 0.23 -0.14 0.12 -0.09 -0.10 -0.00 0.00 0.00 31 1 -0.08 -0.25 0.07 0.19 0.09 0.09 -0.00 -0.00 -0.00 32 1 0.05 0.15 0.53 0.03 -0.02 -0.13 -0.00 0.00 0.00 33 1 0.06 -0.34 0.13 -0.06 0.10 -0.07 0.00 -0.00 0.00 34 1 -0.07 0.38 -0.05 -0.03 -0.05 0.04 0.00 0.00 -0.00 67 68 69 A A A Frequencies -- 1510.4382 1515.8972 1520.3169 Red. masses -- 1.0577 1.0811 1.0575 Frc consts -- 1.4217 1.4637 1.4401 IR Inten -- 4.4790 9.4854 16.5554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 -0.01 0.01 -0.01 0.01 -0.02 -0.02 2 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.02 3 6 0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 4 6 -0.02 -0.02 0.03 -0.00 -0.00 0.01 -0.01 -0.01 0.00 5 6 0.00 0.00 0.01 -0.01 -0.01 0.01 0.02 0.02 -0.03 6 6 -0.00 -0.00 -0.01 0.02 -0.00 0.00 0.00 -0.00 -0.01 7 6 0.00 0.00 -0.00 -0.04 0.01 0.01 -0.01 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 0.01 -0.01 -0.00 0.01 -0.01 -0.00 10 6 0.00 -0.00 -0.00 -0.00 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 0.01 0.00 0.00 13 1 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 14 1 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.01 15 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 16 1 0.01 -0.01 0.00 -0.01 0.03 -0.00 -0.01 0.02 -0.00 17 1 0.01 -0.00 0.01 0.03 0.00 -0.01 -0.01 0.00 0.01 18 1 -0.00 0.00 0.01 0.07 0.01 -0.02 0.05 0.01 -0.00 19 6 -0.00 -0.00 -0.04 -0.04 -0.03 0.03 -0.01 -0.01 -0.01 20 1 0.08 0.05 0.49 -0.27 0.27 -0.24 -0.04 0.10 0.14 21 1 -0.22 -0.27 0.12 0.47 0.11 -0.38 0.03 -0.08 -0.05 22 1 0.20 0.27 -0.04 0.35 -0.07 0.22 0.17 0.10 0.03 23 1 -0.03 -0.00 -0.01 -0.01 0.09 -0.05 0.02 -0.25 0.14 24 1 0.00 -0.01 -0.01 0.06 -0.02 -0.08 -0.17 0.04 0.22 25 1 -0.05 0.27 -0.16 -0.01 0.04 -0.03 -0.00 0.05 -0.03 26 1 0.18 -0.04 -0.26 -0.01 -0.03 -0.05 0.06 0.01 -0.03 27 1 -0.02 -0.01 -0.01 0.01 0.00 -0.00 -0.02 -0.00 0.02 28 6 0.02 0.01 -0.00 0.02 0.01 -0.01 -0.01 -0.02 -0.03 29 1 0.14 -0.11 0.01 0.13 -0.08 0.07 -0.06 0.18 0.41 30 1 -0.23 0.03 0.20 -0.20 -0.04 0.17 -0.01 -0.25 0.01 31 1 -0.26 -0.07 -0.15 -0.19 -0.04 -0.12 0.24 0.33 0.01 32 1 -0.10 -0.03 0.03 -0.07 -0.01 0.08 0.12 0.13 0.33 33 1 0.13 -0.04 0.11 0.11 -0.07 0.10 -0.08 -0.21 -0.00 34 1 0.11 -0.09 -0.09 0.09 -0.02 -0.08 -0.13 0.32 0.04 70 71 72 A A A Frequencies -- 1521.1771 1525.6236 1532.4620 Red. masses -- 1.0691 1.0800 1.0882 Frc consts -- 1.4576 1.4811 1.5058 IR Inten -- 5.4527 4.8529 5.1419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.02 0.03 -0.00 -0.01 0.01 -0.00 2 6 -0.00 0.00 -0.02 0.00 0.01 -0.00 0.01 0.00 -0.00 3 6 -0.01 -0.00 -0.00 -0.04 -0.01 0.00 -0.03 0.00 0.01 4 6 0.01 0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.03 0.05 5 6 -0.02 -0.02 0.03 0.02 0.02 -0.03 -0.01 -0.01 0.03 6 6 -0.01 0.01 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 7 6 0.03 -0.01 -0.00 -0.01 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 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 0.00 -0.01 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 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 0.00 0.01 -0.01 -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 -0.02 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 17 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 18 1 -0.07 -0.01 0.01 0.03 0.01 -0.00 -0.01 -0.00 -0.00 19 6 0.02 0.02 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.01 20 1 0.11 -0.18 -0.13 -0.02 0.05 0.07 -0.02 0.01 -0.08 21 1 -0.13 0.07 0.14 0.00 -0.03 -0.01 0.06 0.03 -0.04 22 1 -0.29 -0.11 -0.09 0.07 0.06 0.00 -0.00 -0.05 0.03 23 1 -0.02 0.27 -0.16 0.03 -0.26 0.15 -0.03 0.20 -0.12 24 1 0.18 -0.05 -0.25 -0.16 0.05 0.24 0.11 -0.05 -0.21 25 1 0.01 -0.11 0.06 0.06 -0.18 0.12 -0.07 0.39 -0.24 26 1 -0.10 0.01 0.10 -0.14 0.02 0.19 0.23 -0.08 -0.37 27 1 0.04 0.01 0.01 0.11 0.04 -0.02 0.08 0.03 -0.03 28 6 0.01 0.00 -0.03 -0.01 -0.01 0.01 -0.02 -0.03 0.01 29 1 0.12 0.02 0.35 -0.08 0.05 -0.05 -0.25 0.20 -0.02 30 1 -0.20 -0.22 0.18 0.13 0.03 -0.11 0.27 0.04 -0.24 31 1 -0.02 0.17 -0.10 0.12 0.02 0.08 0.32 0.16 0.15 32 1 -0.12 0.01 0.26 -0.32 -0.13 0.03 -0.12 -0.04 0.03 33 1 0.21 -0.20 0.19 0.38 -0.08 0.29 0.12 -0.06 0.10 34 1 0.14 0.05 -0.15 0.34 -0.28 -0.26 0.10 -0.09 -0.07 73 74 75 A A A Frequencies -- 1636.1439 1686.8698 1753.4346 Red. masses -- 6.3653 4.9563 6.2729 Frc consts -- 10.0395 8.3095 11.3631 IR Inten -- 258.4697 211.6048 2.4992 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 -0.01 0.01 2 6 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.49 -0.09 -0.02 3 6 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.47 0.03 0.03 4 6 0.00 -0.00 -0.00 0.01 0.00 0.00 0.07 0.01 -0.01 5 6 0.03 -0.00 -0.00 0.04 -0.00 -0.01 0.01 0.01 0.00 6 6 -0.18 0.09 0.02 -0.36 0.16 0.04 -0.01 0.00 0.00 7 6 0.04 -0.05 0.00 0.38 -0.11 -0.05 0.01 -0.00 -0.00 8 6 0.41 -0.14 -0.05 -0.14 0.02 0.02 -0.00 -0.00 0.00 9 6 -0.37 0.24 0.03 0.02 -0.01 -0.00 -0.00 -0.00 0.00 10 6 -0.03 -0.18 0.03 0.08 0.07 -0.02 0.01 0.01 -0.00 11 6 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 12 1 -0.08 -0.01 0.02 0.04 0.01 -0.01 0.00 0.00 -0.00 13 1 0.08 0.02 0.03 -0.04 -0.01 -0.01 -0.00 -0.00 -0.00 14 1 0.07 0.00 -0.06 -0.03 -0.00 0.02 -0.00 -0.00 0.00 15 8 0.05 0.08 -0.02 -0.05 -0.05 0.02 -0.00 -0.00 0.00 16 1 0.07 -0.37 0.04 0.06 -0.05 -0.00 0.00 -0.00 0.00 17 1 -0.36 -0.18 0.09 0.35 0.02 -0.07 0.00 -0.00 -0.00 18 1 0.30 -0.05 -0.05 -0.45 -0.16 0.10 -0.01 -0.00 0.00 19 6 0.02 -0.03 0.00 0.03 -0.04 0.00 0.00 -0.00 0.00 20 1 -0.08 0.12 -0.01 -0.16 0.25 -0.01 -0.01 0.01 -0.01 21 1 0.08 -0.09 -0.07 0.15 -0.13 -0.14 0.01 0.01 -0.00 22 1 0.09 -0.07 0.06 0.19 -0.10 0.12 0.00 -0.00 0.00 23 1 0.07 0.04 0.01 0.13 0.06 0.03 -0.02 -0.01 -0.02 24 1 -0.13 -0.04 0.01 -0.18 -0.05 0.03 -0.01 -0.01 -0.00 25 1 -0.01 -0.01 -0.01 -0.03 -0.00 -0.02 0.13 0.09 0.01 26 1 0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.18 -0.07 0.02 27 1 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.29 0.28 -0.10 28 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 0.03 -0.00 29 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.17 -0.17 0.03 30 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.15 0.14 0.08 31 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.16 0.09 -0.12 32 1 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.18 0.09 -0.04 33 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.17 -0.09 -0.06 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.16 -0.04 0.13 76 77 78 A A A Frequencies -- 1766.5475 3023.0947 3025.0673 Red. masses -- 8.7310 1.0392 1.0649 Frc consts -- 16.0532 5.5958 5.7417 IR Inten -- 97.2370 29.1693 0.4070 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.04 0.02 -0.01 -0.00 -0.00 0.00 2 6 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 0.01 -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 -0.02 0.01 0.04 5 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.05 6 6 0.06 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.10 0.02 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 6 0.18 -0.03 -0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 6 -0.17 0.04 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 6 0.44 0.44 -0.14 -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 0.26 0.03 -0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 -0.17 -0.06 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 -0.14 -0.04 0.12 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 8 -0.27 -0.28 0.09 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 1 0.13 -0.35 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 1 -0.24 -0.06 0.05 0.00 -0.00 0.00 0.00 0.00 -0.00 18 1 0.02 0.03 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 20 1 0.03 -0.04 0.00 -0.00 -0.00 0.00 -0.04 -0.02 0.01 21 1 -0.02 0.01 0.02 0.00 -0.00 0.00 0.06 -0.01 0.07 22 1 -0.03 0.01 -0.02 -0.00 0.00 0.00 0.05 -0.04 -0.11 23 1 -0.02 -0.02 0.00 0.00 -0.00 -0.00 -0.37 0.30 0.51 24 1 0.02 0.01 0.00 -0.00 0.00 -0.00 0.09 -0.25 0.08 25 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.33 -0.25 -0.45 26 1 0.01 0.00 0.00 -0.00 0.01 -0.00 -0.06 0.15 -0.04 27 1 -0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.01 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 -0.08 -0.08 0.03 -0.03 -0.03 0.01 30 1 0.00 -0.00 -0.00 0.17 0.03 0.20 0.05 0.01 0.06 31 1 0.00 -0.00 0.00 0.13 -0.08 -0.21 0.04 -0.02 -0.06 32 1 -0.00 -0.00 0.00 0.16 -0.29 0.06 -0.01 0.02 -0.00 33 1 0.00 0.00 0.00 -0.31 0.17 0.50 0.02 -0.01 -0.03 34 1 0.00 0.00 -0.00 -0.39 -0.09 -0.45 0.02 0.01 0.03 79 80 81 A A A Frequencies -- 3031.4035 3036.3210 3039.4385 Red. masses -- 1.0419 1.0612 1.0477 Frc consts -- 5.6413 5.7642 5.7025 IR Inten -- 68.6963 29.0414 45.6674 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -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 0.03 -0.01 -0.05 0.01 0.00 -0.02 5 6 0.01 -0.00 -0.01 0.01 0.00 -0.03 0.01 0.00 -0.03 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 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.02 0.00 18 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 19 6 -0.00 0.00 0.00 -0.02 0.02 0.01 0.03 -0.04 -0.00 20 1 -0.01 -0.01 0.00 -0.12 -0.07 0.03 0.22 0.13 -0.05 21 1 0.02 -0.00 0.02 0.18 -0.04 0.21 -0.35 0.07 -0.41 22 1 0.02 -0.02 -0.04 0.16 -0.14 -0.32 -0.25 0.22 0.51 23 1 -0.09 0.07 0.12 -0.22 0.18 0.30 -0.20 0.16 0.27 24 1 0.02 -0.06 0.02 0.07 -0.21 0.07 0.06 -0.18 0.06 25 1 -0.01 0.01 0.02 -0.37 0.28 0.50 -0.14 0.11 0.20 26 1 0.02 -0.04 0.02 0.07 -0.17 0.05 0.05 -0.12 0.04 27 1 -0.01 0.03 -0.01 0.01 -0.02 0.00 0.00 -0.00 0.00 28 6 0.04 -0.03 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 29 1 0.20 0.19 -0.07 -0.02 -0.02 0.01 -0.00 -0.00 0.00 30 1 -0.38 -0.06 -0.47 0.06 0.01 0.07 0.02 0.00 0.02 31 1 -0.31 0.19 0.48 0.05 -0.03 -0.08 0.02 -0.01 -0.03 32 1 0.07 -0.13 0.03 -0.01 0.02 -0.00 -0.00 0.00 -0.00 33 1 -0.13 0.07 0.20 0.01 -0.01 -0.02 0.00 -0.00 -0.01 34 1 -0.16 -0.04 -0.19 0.02 0.00 0.02 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 3044.6113 3066.7067 3071.5460 Red. masses -- 1.0386 1.0999 1.0994 Frc consts -- 5.6722 6.0945 6.1111 IR Inten -- 3.7259 9.4956 43.9176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.01 -0.02 -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 -0.00 -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 -0.00 -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 0.05 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 0.36 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 -0.18 -0.17 0.61 0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 -0.37 -0.33 -0.43 -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 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 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 -0.00 -0.00 0.00 0.00 -0.00 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 0.00 0.00 -0.00 21 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 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 -0.00 0.00 0.00 24 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 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 -0.00 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 -0.02 -0.08 29 1 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.02 30 1 0.00 0.00 0.00 -0.17 -0.02 -0.20 0.43 0.05 0.49 31 1 0.00 -0.00 -0.00 0.14 -0.08 -0.21 -0.35 0.21 0.51 32 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 33 1 0.00 -0.00 -0.00 -0.35 0.18 0.52 -0.14 0.07 0.21 34 1 0.00 0.00 0.00 0.44 0.09 0.48 0.18 0.04 0.19 85 86 87 A A A Frequencies -- 3079.0384 3084.0111 3100.8895 Red. masses -- 1.0973 1.0967 1.0996 Frc consts -- 6.1292 6.1458 6.2298 IR Inten -- 11.1937 11.4457 13.3889 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 0.01 -0.03 0.00 -0.01 0.02 -0.01 0.00 -0.00 -0.00 5 6 -0.02 0.04 -0.00 0.03 -0.06 -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 -0.02 -0.01 -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 -0.21 -0.20 0.64 14 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.41 0.36 0.45 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 0.00 -0.00 -0.00 0.00 -0.00 0.00 18 1 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 19 6 -0.01 -0.01 -0.07 -0.01 -0.00 -0.05 -0.00 -0.00 -0.00 20 1 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 21 1 0.40 -0.09 0.44 0.29 -0.07 0.32 0.00 -0.00 0.00 22 1 -0.23 0.19 0.43 -0.16 0.14 0.30 -0.00 0.00 0.00 23 1 0.08 -0.06 -0.11 -0.16 0.12 0.23 -0.00 0.00 0.00 24 1 0.13 -0.39 0.14 -0.20 0.61 -0.22 -0.00 0.00 -0.00 25 1 -0.04 0.03 0.07 0.02 -0.01 -0.03 -0.00 0.00 0.00 26 1 -0.12 0.31 -0.11 0.11 -0.29 0.10 -0.00 0.00 -0.00 27 1 0.01 -0.03 0.01 -0.00 0.02 -0.01 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 -0.02 -0.02 0.01 0.02 0.02 -0.01 -0.00 -0.00 0.00 30 1 -0.01 -0.00 -0.01 0.02 0.00 0.02 0.00 0.00 0.00 31 1 -0.01 0.01 0.02 0.00 -0.00 -0.01 -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 88 89 90 A A A Frequencies -- 3103.4929 3121.6073 3131.7957 Red. masses -- 1.0954 1.0985 1.0889 Frc consts -- 6.2163 6.3067 6.2928 IR Inten -- 28.3653 9.3511 41.8732 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.05 -0.06 0.01 0.02 -0.02 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 0.03 -0.01 0.02 -0.07 0.02 4 6 0.03 -0.07 0.01 -0.00 0.01 0.00 0.01 -0.02 0.00 5 6 0.02 -0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.01 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 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 18 1 -0.00 -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 0.03 0.02 -0.01 -0.00 -0.00 0.00 0.02 0.01 -0.00 21 1 -0.07 0.02 -0.08 0.01 -0.00 0.01 -0.01 0.00 -0.01 22 1 0.02 -0.02 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.01 23 1 -0.11 0.09 0.15 0.01 -0.01 -0.01 -0.01 0.01 0.02 24 1 -0.12 0.36 -0.13 0.01 -0.03 0.01 -0.03 0.07 -0.03 25 1 -0.12 0.09 0.18 0.02 -0.01 -0.03 -0.05 0.03 0.06 26 1 -0.27 0.69 -0.25 0.03 -0.07 0.03 -0.07 0.17 -0.06 27 1 0.08 -0.25 0.06 0.09 -0.31 0.08 -0.25 0.83 -0.21 28 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 29 1 -0.09 -0.09 0.03 0.03 0.03 -0.01 -0.10 -0.11 0.04 30 1 -0.03 -0.00 -0.04 -0.00 0.00 -0.00 -0.01 -0.00 -0.02 31 1 -0.03 0.02 0.05 -0.00 0.00 0.00 -0.01 0.01 0.02 32 1 -0.00 0.00 -0.00 -0.40 0.76 -0.17 -0.15 0.28 -0.06 33 1 -0.01 0.00 0.01 -0.11 0.05 0.20 -0.04 0.02 0.06 34 1 -0.01 -0.00 -0.01 -0.15 -0.05 -0.18 -0.05 -0.01 -0.06 91 92 93 A A A Frequencies -- 3142.7897 3145.7792 3159.0554 Red. masses -- 1.0947 1.0935 1.0866 Frc consts -- 6.3704 6.3756 6.3890 IR Inten -- 42.9376 12.9464 6.5563 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 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 0.01 -0.01 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 -0.00 0.01 -0.00 8 6 -0.00 0.00 -0.00 -0.00 0.04 -0.01 0.00 -0.04 0.01 9 6 -0.00 -0.00 0.00 -0.02 -0.01 0.00 0.04 0.03 -0.01 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 -0.01 0.00 12 1 0.00 -0.00 0.00 0.00 -0.02 0.00 -0.02 0.11 -0.01 13 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.02 14 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 15 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 16 1 0.02 0.01 -0.01 0.19 0.15 -0.06 -0.49 -0.38 0.15 17 1 0.00 -0.05 0.01 0.02 -0.48 0.07 -0.02 0.54 -0.08 18 1 -0.00 0.00 -0.00 -0.00 0.04 -0.01 0.00 -0.08 0.01 19 6 -0.01 -0.00 0.00 -0.07 -0.03 0.01 -0.04 -0.02 0.01 20 1 0.08 0.05 -0.02 0.65 0.41 -0.15 0.42 0.26 -0.10 21 1 0.00 -0.00 0.01 0.11 -0.03 0.14 0.06 -0.02 0.08 22 1 0.01 -0.01 -0.02 0.06 -0.07 -0.15 0.03 -0.04 -0.08 23 1 -0.01 0.01 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 24 1 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 25 1 -0.02 0.01 0.03 0.01 -0.00 -0.01 0.00 -0.00 -0.00 26 1 -0.06 0.16 -0.06 0.02 -0.04 0.01 0.00 -0.00 0.00 27 1 -0.03 0.10 -0.03 0.01 -0.02 0.01 0.00 -0.00 0.00 28 6 -0.07 -0.05 0.02 0.01 0.01 -0.00 0.00 0.00 -0.00 29 1 0.63 0.64 -0.22 -0.06 -0.07 0.02 -0.00 -0.00 0.00 30 1 0.11 0.01 0.16 -0.01 -0.00 -0.02 -0.00 -0.00 -0.00 31 1 0.09 -0.07 -0.16 -0.01 0.01 0.02 -0.00 0.00 0.00 32 1 -0.01 0.02 -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 94 95 96 A A A Frequencies -- 3166.1083 3178.2297 3222.4798 Red. masses -- 1.1007 1.0919 1.0889 Frc consts -- 6.5009 6.4985 6.6620 IR Inten -- 10.4109 38.0256 11.1553 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 0.01 -0.00 0.01 -0.08 0.01 8 6 -0.00 0.01 -0.00 0.01 -0.06 0.01 0.00 -0.01 0.00 9 6 -0.00 -0.00 0.00 -0.05 -0.04 0.01 -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 -0.01 -0.09 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 12 1 -0.12 0.91 -0.12 -0.01 0.05 -0.01 -0.00 0.00 -0.00 13 1 0.07 0.05 -0.23 0.01 0.01 -0.03 -0.00 0.00 -0.00 14 1 0.14 0.11 0.17 0.02 0.01 0.02 -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 0.02 -0.01 0.55 0.43 -0.17 0.01 0.01 -0.00 17 1 0.01 -0.12 0.02 -0.03 0.65 -0.09 -0.00 0.13 -0.02 18 1 -0.00 0.01 -0.00 0.01 -0.10 0.01 -0.05 0.97 -0.15 19 6 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 20 1 -0.05 -0.03 0.01 0.14 0.09 -0.03 0.02 0.01 -0.00 21 1 -0.01 0.00 -0.01 0.01 -0.00 0.02 0.00 -0.00 0.00 22 1 -0.00 0.00 0.01 0.01 -0.01 -0.02 0.00 -0.00 -0.01 23 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 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 0.00 -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 -- 1207.097192 9003.046358 9983.473070 X 0.999993 0.003088 -0.002079 Y -0.003103 0.999968 -0.007380 Z 0.002056 0.007386 0.999971 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07175 0.00962 0.00868 Rotational constants (GHZ): 1.49511 0.20046 0.18077 Zero-point vibrational energy 785473.0 (Joules/Mol) 187.73255 (Kcal/Mol) Warning -- explicit consideration of 26 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.50 43.37 65.48 67.45 78.88 (Kelvin) 118.11 157.76 165.15 182.65 217.74 249.63 293.30 327.88 353.73 415.95 433.58 480.58 556.95 575.90 597.53 655.74 692.03 731.25 771.05 857.66 893.06 1005.34 1101.68 1138.68 1170.70 1187.58 1244.94 1285.05 1368.68 1401.62 1414.84 1428.34 1441.29 1460.70 1474.56 1484.04 1514.15 1547.18 1552.69 1609.08 1630.88 1653.48 1701.77 1738.07 1771.77 1809.41 1862.73 1873.48 1901.97 1974.33 1989.50 2022.64 2023.84 2071.55 2079.58 2087.35 2127.90 2154.54 2161.30 2163.95 2164.60 2173.18 2181.04 2187.40 2188.63 2195.03 2204.87 2354.05 2427.03 2522.80 2541.67 4349.56 4352.40 4361.51 4368.59 4373.07 4380.52 4412.31 4419.27 4430.05 4437.20 4461.49 4465.23 4491.30 4505.96 4521.77 4526.07 4545.18 4555.32 4572.76 4636.43 Zero-point correction= 0.299171 (Hartree/Particle) Thermal correction to Energy= 0.316572 Thermal correction to Enthalpy= 0.317516 Thermal correction to Gibbs Free Energy= 0.250954 Sum of electronic and zero-point Energies= -582.318048 Sum of electronic and thermal Energies= -582.300647 Sum of electronic and thermal Enthalpies= -582.299703 Sum of electronic and thermal Free Energies= -582.366265 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 198.652 61.350 140.092 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.665 Rotational 0.889 2.981 33.050 Vibrational 196.874 55.388 65.377 Vibration 1 0.593 1.986 7.213 Vibration 2 0.594 1.984 5.820 Vibration 3 0.595 1.979 5.004 Vibration 4 0.595 1.979 4.945 Vibration 5 0.596 1.976 4.635 Vibration 6 0.600 1.961 3.840 Vibration 7 0.606 1.941 3.275 Vibration 8 0.608 1.937 3.186 Vibration 9 0.611 1.926 2.992 Vibration 10 0.619 1.901 2.655 Vibration 11 0.627 1.875 2.397 Vibration 12 0.640 1.834 2.098 Vibration 13 0.651 1.798 1.896 Vibration 14 0.660 1.770 1.760 Vibration 15 0.686 1.694 1.479 Vibration 16 0.693 1.671 1.409 Vibration 17 0.716 1.608 1.241 Vibration 18 0.756 1.498 1.011 Vibration 19 0.766 1.470 0.962 Vibration 20 0.779 1.437 0.908 Vibration 21 0.814 1.348 0.779 Vibration 22 0.837 1.292 0.707 Vibration 23 0.863 1.232 0.638 Vibration 24 0.891 1.171 0.574 Vibration 25 0.954 1.040 0.456 Vibration 26 0.981 0.988 0.415 Q Log10(Q) Ln(Q) Total Bot 0.371042-115 -115.430577 -265.788726 Total V=0 0.150781D+23 22.178346 51.067529 Vib (Bot) 0.950499-130 -130.022048 -299.386831 Vib (Bot) 1 0.138662D+02 1.141957 2.629454 Vib (Bot) 2 0.686777D+01 0.836816 1.926839 Vib (Bot) 3 0.454447D+01 0.657483 1.513910 Vib (Bot) 4 0.441075D+01 0.644512 1.484045 Vib (Bot) 5 0.376893D+01 0.576218 1.326790 Vib (Bot) 6 0.250786D+01 0.399303 0.919429 Vib (Bot) 7 0.186803D+01 0.271383 0.624883 Vib (Bot) 8 0.178248D+01 0.251025 0.578006 Vib (Bot) 9 0.160709D+01 0.206041 0.474428 Vib (Bot) 10 0.133931D+01 0.126881 0.292155 Vib (Bot) 11 0.116019D+01 0.064529 0.148584 Vib (Bot) 12 0.976676D+00 -0.010249 -0.023600 Vib (Bot) 13 0.865068D+00 -0.062950 -0.144947 Vib (Bot) 14 0.795389D+00 -0.099421 -0.228924 Vib (Bot) 15 0.661811D+00 -0.179266 -0.412775 Vib (Bot) 16 0.630600D+00 -0.200246 -0.461083 Vib (Bot) 17 0.558001D+00 -0.253365 -0.583394 Vib (Bot) 18 0.464750D+00 -0.332780 -0.766255 Vib (Bot) 19 0.445199D+00 -0.351446 -0.809234 Vib (Bot) 20 0.424311D+00 -0.372316 -0.857289 Vib (Bot) 21 0.374497D+00 -0.426551 -0.982171 Vib (Bot) 22 0.347422D+00 -0.459143 -1.057216 Vib (Bot) 23 0.321001D+00 -0.493493 -1.136310 Vib (Bot) 24 0.296780D+00 -0.527566 -1.214766 Vib (Bot) 25 0.251494D+00 -0.599472 -1.380336 Vib (Bot) 26 0.235425D+00 -0.628147 -1.446363 Vib (V=0) 0.386255D+08 7.586875 17.469424 Vib (V=0) 1 0.143752D+02 1.157614 2.665505 Vib (V=0) 2 0.738595D+01 0.868406 1.999579 Vib (V=0) 3 0.507189D+01 0.705170 1.623713 Vib (V=0) 4 0.493900D+01 0.693639 1.597163 Vib (V=0) 5 0.430195D+01 0.633665 1.459068 Vib (V=0) 6 0.305722D+01 0.485326 1.117505 Vib (V=0) 7 0.243379D+01 0.386282 0.889448 Vib (V=0) 8 0.235128D+01 0.371304 0.854960 Vib (V=0) 9 0.218308D+01 0.339069 0.780736 Vib (V=0) 10 0.192960D+01 0.285467 0.657312 Vib (V=0) 11 0.176335D+01 0.246337 0.567213 Vib (V=0) 12 0.159722D+01 0.203365 0.468266 Vib (V=0) 13 0.149917D+01 0.175851 0.404912 Vib (V=0) 14 0.143949D+01 0.158209 0.364289 Vib (V=0) 15 0.132945D+01 0.123673 0.284768 Vib (V=0) 16 0.130477D+01 0.115534 0.266028 Vib (V=0) 17 0.124924D+01 0.096647 0.222538 Vib (V=0) 18 0.118264D+01 0.072851 0.167746 Vib (V=0) 19 0.116948D+01 0.067992 0.156558 Vib (V=0) 20 0.115577D+01 0.062873 0.144770 Vib (V=0) 21 0.112470D+01 0.051036 0.117515 Vib (V=0) 22 0.110885D+01 0.044874 0.103326 Vib (V=0) 23 0.109417D+01 0.039086 0.089999 Vib (V=0) 24 0.108144D+01 0.034004 0.078298 Vib (V=0) 25 0.105969D+01 0.025177 0.057973 Vib (V=0) 26 0.105265D+01 0.022285 0.051313 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.104693D+09 8.019919 18.466547 Rotational 0.372866D+07 6.571552 15.131558 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000382 0.000000350 -0.000000397 2 6 0.000000232 0.000001226 0.000000842 3 6 -0.000000523 -0.000000687 -0.000000675 4 6 0.000000216 -0.000002504 0.000001482 5 6 -0.000001929 0.000004545 -0.000002342 6 6 0.000003248 -0.000000674 0.000002363 7 6 -0.000004212 -0.000001769 -0.000003422 8 6 -0.000002325 0.000000008 0.000005293 9 6 0.000002303 -0.000000420 -0.000002918 10 6 -0.000002697 0.000000167 0.000008901 11 6 0.000000573 -0.000001603 0.000000057 12 1 -0.000001043 -0.000000253 -0.000000200 13 1 -0.000000193 0.000000262 0.000000060 14 1 -0.000000323 0.000000191 0.000000780 15 8 0.000000709 0.000000103 -0.000005829 16 1 0.000000052 -0.000000234 0.000002144 17 1 0.000001374 0.000000719 -0.000000305 18 1 -0.000000220 0.000000524 -0.000000907 19 6 0.000001901 0.000001020 -0.000000946 20 1 -0.000000562 0.000000542 0.000000219 21 1 -0.000000302 0.000000381 -0.000000500 22 1 -0.000000501 -0.000000209 0.000000148 23 1 0.000000159 -0.000001220 0.000000263 24 1 0.000000272 -0.000000233 0.000000092 25 1 0.000000261 0.000001005 -0.000000721 26 1 0.000000282 -0.000000006 -0.000000920 27 1 0.000000489 -0.000000815 0.000000089 28 6 0.000000509 0.000000037 -0.000000671 29 1 0.000000092 0.000000875 -0.000000168 30 1 0.000000169 -0.000000284 -0.000001065 31 1 0.000000357 -0.000000578 0.000000057 32 1 0.000000487 -0.000000516 -0.000000266 33 1 0.000000050 -0.000000032 -0.000000323 34 1 0.000000712 0.000000081 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008901 RMS 0.000001685 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006111 RMS 0.000000981 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 --- 0.00025 0.00086 0.00120 0.00164 0.00199 Eigenvalues --- 0.00276 0.00305 0.00508 0.00745 0.01416 Eigenvalues --- 0.01554 0.01784 0.01955 0.02027 0.02605 Eigenvalues --- 0.02728 0.02743 0.03022 0.03668 0.04051 Eigenvalues --- 0.04393 0.04624 0.04636 0.05704 0.05748 Eigenvalues --- 0.05804 0.05838 0.05940 0.06108 0.06168 Eigenvalues --- 0.06260 0.07833 0.07957 0.10399 0.11504 Eigenvalues --- 0.12356 0.12387 0.12389 0.12491 0.12559 Eigenvalues --- 0.12847 0.12927 0.13352 0.13398 0.13679 Eigenvalues --- 0.14421 0.14482 0.14554 0.14716 0.14819 Eigenvalues --- 0.14945 0.15822 0.16980 0.17358 0.18164 Eigenvalues --- 0.20316 0.20646 0.21299 0.21626 0.22245 Eigenvalues --- 0.25494 0.25777 0.26602 0.27847 0.30759 Eigenvalues --- 0.31076 0.31754 0.32100 0.32398 0.32497 Eigenvalues --- 0.32751 0.32884 0.33082 0.33241 0.33380 Eigenvalues --- 0.33490 0.33795 0.34008 0.34022 0.34058 Eigenvalues --- 0.34543 0.34615 0.34693 0.35013 0.35067 Eigenvalues --- 0.35371 0.35624 0.35830 0.36226 0.36956 Eigenvalues --- 0.38087 0.41820 0.59940 0.60854 0.63244 Eigenvalues --- 0.80802 Angle between quadratic step and forces= 78.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045789 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85515 0.00000 0.00000 0.00000 0.00000 2.85516 R2 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 R3 2.07737 0.00000 0.00000 0.00000 0.00000 2.07737 R4 2.07734 0.00000 0.00000 0.00000 0.00000 2.07734 R5 2.53646 -0.00000 0.00000 -0.00000 -0.00000 2.53646 R6 2.85270 -0.00000 0.00000 -0.00000 -0.00000 2.85270 R7 2.84399 0.00000 0.00000 0.00000 0.00000 2.84400 R8 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R9 2.93706 -0.00000 0.00000 -0.00002 -0.00002 2.93704 R10 2.07762 0.00000 0.00000 0.00001 0.00001 2.07762 R11 2.06833 -0.00000 0.00000 -0.00000 -0.00000 2.06833 R12 2.85848 0.00000 0.00000 0.00001 0.00001 2.85849 R13 2.07762 0.00000 0.00000 0.00001 0.00001 2.07763 R14 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 R15 2.56414 -0.00000 0.00000 -0.00001 -0.00001 2.56414 R16 2.84862 -0.00000 0.00000 -0.00000 -0.00000 2.84862 R17 2.73219 0.00001 0.00000 0.00002 0.00002 2.73221 R18 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R19 2.56809 0.00000 0.00000 0.00000 0.00000 2.56809 R20 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05766 R21 2.79442 -0.00000 0.00000 -0.00001 -0.00001 2.79441 R22 2.05677 0.00000 0.00000 0.00001 0.00001 2.05678 R23 2.87939 -0.00000 0.00000 -0.00000 -0.00000 2.87939 R24 2.31869 0.00001 0.00000 0.00001 0.00001 2.31870 R25 2.06275 -0.00000 0.00000 -0.00000 -0.00000 2.06275 R26 2.07413 0.00000 0.00000 0.00000 0.00000 2.07413 R27 2.07413 -0.00000 0.00000 -0.00000 -0.00000 2.07413 R28 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R29 2.07479 0.00000 0.00000 -0.00000 -0.00000 2.07479 R30 2.07604 0.00000 0.00000 0.00000 0.00000 2.07605 R31 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R32 2.07683 -0.00000 0.00000 -0.00000 -0.00000 2.07683 R33 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A1 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A2 1.93937 0.00000 0.00000 0.00000 0.00000 1.93938 A3 1.93947 -0.00000 0.00000 -0.00000 -0.00000 1.93946 A4 1.88576 -0.00000 0.00000 -0.00000 -0.00000 1.88576 A5 1.88533 0.00000 0.00000 0.00000 0.00000 1.88533 A6 1.85622 0.00000 0.00000 0.00000 0.00000 1.85622 A7 2.10583 -0.00000 0.00000 -0.00000 -0.00000 2.10583 A8 1.99485 -0.00000 0.00000 -0.00000 -0.00000 1.99485 A9 2.18250 0.00000 0.00000 0.00001 0.00001 2.18250 A10 2.24719 0.00000 0.00000 0.00001 0.00001 2.24720 A11 2.04458 -0.00000 0.00000 -0.00000 -0.00000 2.04458 A12 1.99132 -0.00000 0.00000 -0.00001 -0.00001 1.99131 A13 1.95246 -0.00000 0.00000 -0.00001 -0.00001 1.95245 A14 1.90800 -0.00000 0.00000 -0.00001 -0.00001 1.90799 A15 1.94225 0.00000 0.00000 -0.00001 -0.00001 1.94225 A16 1.88255 0.00000 0.00000 0.00002 0.00002 1.88256 A17 1.91678 0.00000 0.00000 0.00001 0.00001 1.91679 A18 1.85840 -0.00000 0.00000 0.00001 0.00001 1.85841 A19 1.98394 0.00000 0.00000 0.00005 0.00005 1.98400 A20 1.88688 -0.00000 0.00000 -0.00000 -0.00000 1.88687 A21 1.89555 -0.00000 0.00000 0.00001 0.00001 1.89555 A22 1.91674 -0.00000 0.00000 -0.00003 -0.00003 1.91671 A23 1.91141 -0.00000 0.00000 -0.00002 -0.00002 1.91139 A24 1.86546 0.00000 0.00000 -0.00001 -0.00001 1.86544 A25 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A26 2.01473 -0.00000 0.00000 0.00001 0.00001 2.01473 A27 2.18496 -0.00000 0.00000 -0.00001 -0.00001 2.18495 A28 2.19783 0.00000 0.00000 0.00000 0.00000 2.19784 A29 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A30 2.01509 0.00000 0.00000 -0.00000 -0.00000 2.01509 A31 2.22093 -0.00000 0.00000 -0.00001 -0.00001 2.22092 A32 2.04216 0.00000 0.00000 0.00001 0.00001 2.04217 A33 2.02010 -0.00000 0.00000 -0.00000 -0.00000 2.02010 A34 2.21778 -0.00000 0.00000 0.00000 0.00000 2.21778 A35 2.05208 0.00000 0.00000 -0.00000 -0.00000 2.05208 A36 2.01333 0.00000 0.00000 -0.00000 -0.00000 2.01333 A37 2.01433 0.00000 0.00000 0.00001 0.00001 2.01435 A38 2.16692 0.00000 0.00000 0.00000 0.00000 2.16692 A39 2.10194 -0.00000 0.00000 -0.00001 -0.00001 2.10192 A40 1.91303 -0.00000 0.00000 -0.00002 -0.00002 1.91302 A41 1.93095 -0.00000 0.00000 -0.00002 -0.00002 1.93092 A42 1.93081 0.00000 0.00000 0.00003 0.00003 1.93084 A43 1.91120 0.00000 0.00000 -0.00001 -0.00001 1.91118 A44 1.91111 0.00000 0.00000 0.00002 0.00002 1.91113 A45 1.86616 0.00000 0.00000 0.00000 0.00000 1.86616 A46 1.98589 0.00000 0.00000 -0.00000 -0.00000 1.98588 A47 1.93602 -0.00000 0.00000 0.00000 0.00000 1.93603 A48 1.92181 0.00000 0.00000 0.00001 0.00001 1.92182 A49 1.87710 -0.00000 0.00000 -0.00000 -0.00000 1.87710 A50 1.88187 -0.00000 0.00000 -0.00000 -0.00000 1.88187 A51 1.85559 -0.00000 0.00000 0.00000 0.00000 1.85559 A52 1.98067 0.00000 0.00000 0.00000 0.00000 1.98067 A53 1.93130 -0.00000 0.00000 -0.00000 -0.00000 1.93129 A54 1.92973 -0.00000 0.00000 -0.00000 -0.00000 1.92973 A55 1.88063 0.00000 0.00000 0.00000 0.00000 1.88063 A56 1.88104 -0.00000 0.00000 -0.00000 -0.00000 1.88103 A57 1.85521 0.00000 0.00000 -0.00000 -0.00000 1.85521 D1 0.00273 0.00000 0.00000 0.00014 0.00014 0.00287 D2 3.14031 0.00000 0.00000 0.00017 0.00017 3.14048 D3 2.11295 0.00000 0.00000 0.00014 0.00014 2.11309 D4 -1.03266 0.00000 0.00000 0.00017 0.00017 -1.03249 D5 -2.10699 0.00000 0.00000 0.00014 0.00014 -2.10685 D6 1.03059 0.00000 0.00000 0.00017 0.00017 1.03076 D7 -3.13473 -0.00000 0.00000 -0.00000 -0.00000 -3.13473 D8 -0.00930 -0.00000 0.00000 0.00000 0.00000 -0.00930 D9 0.01133 -0.00000 0.00000 -0.00004 -0.00004 0.01130 D10 3.13676 -0.00000 0.00000 -0.00003 -0.00003 3.13673 D11 3.12968 0.00000 0.00000 0.00044 0.00044 3.13012 D12 -1.03696 0.00000 0.00000 0.00044 0.00044 -1.03652 D13 1.01377 0.00000 0.00000 0.00044 0.00044 1.01420 D14 -0.01613 0.00000 0.00000 0.00047 0.00047 -0.01566 D15 2.10041 0.00000 0.00000 0.00047 0.00047 2.10089 D16 -2.13204 0.00000 0.00000 0.00047 0.00047 -2.13157 D17 2.02205 0.00000 0.00000 0.00013 0.00013 2.02219 D18 -2.17716 0.00000 0.00000 0.00014 0.00014 -2.17703 D19 -0.12932 0.00000 0.00000 0.00014 0.00014 -0.12919 D20 -1.10378 0.00000 0.00000 0.00013 0.00013 -1.10365 D21 0.98019 0.00000 0.00000 0.00013 0.00013 0.98032 D22 3.02803 0.00000 0.00000 0.00013 0.00013 3.02816 D23 3.07333 -0.00000 0.00000 -0.00011 -0.00011 3.07322 D24 -1.07704 -0.00000 0.00000 -0.00011 -0.00011 -1.07715 D25 0.94103 -0.00000 0.00000 -0.00012 -0.00012 0.94091 D26 0.97442 0.00000 0.00000 -0.00010 -0.00010 0.97433 D27 3.10725 0.00000 0.00000 -0.00010 -0.00010 3.10715 D28 -1.15787 0.00000 0.00000 -0.00011 -0.00011 -1.15798 D29 -1.04415 -0.00000 0.00000 -0.00012 -0.00012 -1.04427 D30 1.08867 -0.00000 0.00000 -0.00012 -0.00012 1.08855 D31 3.10674 -0.00000 0.00000 -0.00014 -0.00014 3.10660 D32 -1.85400 -0.00000 0.00000 -0.00051 -0.00051 -1.85451 D33 1.28024 -0.00000 0.00000 -0.00047 -0.00047 1.27978 D34 2.31297 -0.00000 0.00000 -0.00052 -0.00052 2.31245 D35 -0.83598 -0.00000 0.00000 -0.00048 -0.00048 -0.83645 D36 0.26950 0.00000 0.00000 -0.00048 -0.00048 0.26902 D37 -2.87944 0.00000 0.00000 -0.00043 -0.00043 -2.87988 D38 3.12229 0.00000 0.00000 0.00007 0.00007 3.12236 D39 -0.01877 0.00000 0.00000 0.00007 0.00007 -0.01870 D40 -0.01118 0.00000 0.00000 0.00002 0.00002 -0.01116 D41 3.13094 0.00000 0.00000 0.00002 0.00002 3.13096 D42 3.12212 0.00000 0.00000 -0.00021 -0.00021 3.12191 D43 -1.04189 0.00000 0.00000 -0.00022 -0.00022 -1.04210 D44 1.00730 0.00000 0.00000 -0.00021 -0.00021 1.00709 D45 -0.02731 0.00000 0.00000 -0.00017 -0.00017 -0.02748 D46 2.09187 0.00000 0.00000 -0.00017 -0.00017 2.09170 D47 -2.14213 0.00000 0.00000 -0.00017 -0.00017 -2.14230 D48 -3.13509 -0.00000 0.00000 -0.00003 -0.00003 -3.13512 D49 0.00626 -0.00000 0.00000 -0.00003 -0.00003 0.00623 D50 0.00598 -0.00000 0.00000 -0.00003 -0.00003 0.00595 D51 -3.13585 -0.00000 0.00000 -0.00003 -0.00003 -3.13588 D52 0.00124 0.00000 0.00000 0.00002 0.00002 0.00126 D53 -3.14052 0.00000 0.00000 0.00002 0.00002 -3.14050 D54 -3.14012 0.00000 0.00000 0.00002 0.00002 -3.14010 D55 0.00131 0.00000 0.00000 0.00001 0.00001 0.00132 D56 -3.13954 0.00000 0.00000 -0.00002 -0.00002 -3.13956 D57 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D58 0.00221 -0.00000 0.00000 -0.00002 -0.00002 0.00220 D59 -3.13959 -0.00000 0.00000 0.00001 0.00001 -3.13958 D60 -3.14121 0.00000 0.00000 -0.00025 -0.00025 -3.14147 D61 -1.03189 -0.00000 0.00000 -0.00030 -0.00030 -1.03218 D62 1.03284 -0.00000 0.00000 -0.00029 -0.00029 1.03255 D63 0.00058 0.00000 0.00000 -0.00028 -0.00028 0.00030 D64 2.10991 -0.00000 0.00000 -0.00032 -0.00032 2.10958 D65 -2.10855 -0.00000 0.00000 -0.00031 -0.00031 -2.10886 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001868 0.001800 NO RMS Displacement 0.000458 0.001200 YES Predicted change in Energy=-2.435987D-09 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5109 -DE/DX = 0.0 ! ! R2 R(1,32) 1.0945 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0993 -DE/DX = 0.0 ! ! R4 R(1,34) 1.0993 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3422 -DE/DX = 0.0 ! ! R6 R(2,28) 1.5096 -DE/DX = 0.0 ! ! R7 R(3,4) 1.505 -DE/DX = 0.0 ! ! R8 R(3,27) 1.0919 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5542 -DE/DX = 0.0 ! ! R10 R(4,25) 1.0994 -DE/DX = 0.0 ! ! R11 R(4,26) 1.0945 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5126 -DE/DX = 0.0 ! ! R13 R(5,23) 1.0994 -DE/DX = 0.0 ! ! R14 R(5,24) 1.0961 -DE/DX = 0.0 ! ! R15 R(6,7) 1.3569 -DE/DX = 0.0 ! ! R16 R(6,19) 1.5074 -DE/DX = 0.0 ! ! R17 R(7,8) 1.4458 -DE/DX = 0.0 ! ! R18 R(7,18) 1.0848 -DE/DX = 0.0 ! ! R19 R(8,9) 1.359 -DE/DX = 0.0 ! ! R20 R(8,17) 1.0889 -DE/DX = 0.0 ! ! R21 R(9,10) 1.4787 -DE/DX = 0.0 ! ! R22 R(9,16) 1.0884 -DE/DX = 0.0 ! ! R23 R(10,11) 1.5237 -DE/DX = 0.0 ! ! R24 R(10,15) 1.227 -DE/DX = 0.0 ! ! R25 R(11,12) 1.0916 -DE/DX = 0.0 ! ! R26 R(11,13) 1.0976 -DE/DX = 0.0 ! ! R27 R(11,14) 1.0976 -DE/DX = 0.0 ! ! R28 R(19,20) 1.0917 -DE/DX = 0.0 ! ! R29 R(19,21) 1.0979 -DE/DX = 0.0 ! ! R30 R(19,22) 1.0986 -DE/DX = 0.0 ! ! R31 R(28,29) 1.0925 -DE/DX = 0.0 ! ! R32 R(28,30) 1.099 -DE/DX = 0.0 ! ! R33 R(28,31) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,32) 111.9445 -DE/DX = 0.0 ! ! A2 A(2,1,33) 111.118 -DE/DX = 0.0 ! ! A3 A(2,1,34) 111.123 -DE/DX = 0.0 ! ! A4 A(32,1,33) 108.0462 -DE/DX = 0.0 ! ! A5 A(32,1,34) 108.0213 -DE/DX = 0.0 ! ! A6 A(33,1,34) 106.3536 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.655 -DE/DX = 0.0 ! ! A8 A(1,2,28) 114.2963 -DE/DX = 0.0 ! ! A9 A(3,2,28) 125.0483 -DE/DX = 0.0 ! ! A10 A(2,3,4) 128.7549 -DE/DX = 0.0 ! ! A11 A(2,3,27) 117.1457 -DE/DX = 0.0 ! ! A12 A(4,3,27) 114.0937 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.8672 -DE/DX = 0.0 ! ! A14 A(3,4,25) 109.32 -DE/DX = 0.0 ! ! A15 A(3,4,26) 111.2825 -DE/DX = 0.0 ! ! A16 A(5,4,25) 107.8629 -DE/DX = 0.0 ! ! A17 A(5,4,26) 109.8242 -DE/DX = 0.0 ! ! A18 A(25,4,26) 106.4789 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.6746 -DE/DX = 0.0 ! ! A20 A(4,5,23) 108.1099 -DE/DX = 0.0 ! ! A21 A(4,5,24) 108.6072 -DE/DX = 0.0 ! ! A22 A(6,5,23) 109.8194 -DE/DX = 0.0 ! ! A23 A(6,5,24) 109.5144 -DE/DX = 0.0 ! ! A24 A(23,5,24) 106.882 -DE/DX = 0.0 ! ! A25 A(5,6,7) 119.3743 -DE/DX = 0.0 ! ! A26 A(5,6,19) 115.4358 -DE/DX = 0.0 ! ! A27 A(7,6,19) 125.1885 -DE/DX = 0.0 ! ! A28 A(6,7,8) 125.9268 -DE/DX = 0.0 ! ! A29 A(6,7,18) 118.6173 -DE/DX = 0.0 ! ! A30 A(8,7,18) 115.4559 -DE/DX = 0.0 ! ! A31 A(7,8,9) 127.2491 -DE/DX = 0.0 ! ! A32 A(7,8,17) 117.0078 -DE/DX = 0.0 ! ! A33 A(9,8,17) 115.7431 -DE/DX = 0.0 ! ! A34 A(8,9,10) 127.0697 -DE/DX = 0.0 ! ! A35 A(8,9,16) 117.5752 -DE/DX = 0.0 ! ! A36 A(10,9,16) 115.3551 -DE/DX = 0.0 ! ! A37 A(9,10,11) 115.4135 -DE/DX = 0.0 ! ! A38 A(9,10,15) 124.1552 -DE/DX = 0.0 ! ! A39 A(11,10,15) 120.4313 -DE/DX = 0.0 ! ! A40 A(10,11,12) 109.6079 -DE/DX = 0.0 ! ! A41 A(10,11,13) 110.6337 -DE/DX = 0.0 ! ! A42 A(10,11,14) 110.6289 -DE/DX = 0.0 ! ! A43 A(12,11,13) 109.5027 -DE/DX = 0.0 ! ! A44 A(12,11,14) 109.4999 -DE/DX = 0.0 ! ! A45 A(13,11,14) 106.923 -DE/DX = 0.0 ! ! A46 A(6,19,20) 113.7828 -DE/DX = 0.0 ! ! A47 A(6,19,21) 110.9261 -DE/DX = 0.0 ! ! A48 A(6,19,22) 110.112 -DE/DX = 0.0 ! ! A49 A(20,19,21) 107.5499 -DE/DX = 0.0 ! ! A50 A(20,19,22) 107.8233 -DE/DX = 0.0 ! ! A51 A(21,19,22) 106.3174 -DE/DX = 0.0 ! ! A52 A(2,28,29) 113.4841 -DE/DX = 0.0 ! ! A53 A(2,28,30) 110.6549 -DE/DX = 0.0 ! ! A54 A(2,28,31) 110.5652 -DE/DX = 0.0 ! ! A55 A(29,28,30) 107.7522 -DE/DX = 0.0 ! ! A56 A(29,28,31) 107.7754 -DE/DX = 0.0 ! ! A57 A(30,28,31) 106.2958 -DE/DX = 0.0 ! ! D1 D(32,1,2,3) 0.1647 -DE/DX = 0.0 ! ! D2 D(32,1,2,28) 179.9364 -DE/DX = 0.0 ! ! D3 D(33,1,2,3) 121.0712 -DE/DX = 0.0 ! ! D4 D(33,1,2,28) -59.1571 -DE/DX = 0.0 ! ! D5 D(34,1,2,3) -120.7134 -DE/DX = 0.0 ! ! D6 D(34,1,2,28) 59.0583 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.607 -DE/DX = 0.0 ! ! D8 D(1,2,3,27) -0.5329 -DE/DX = 0.0 ! ! D9 D(28,2,3,4) 0.6472 -DE/DX = 0.0 ! ! D10 D(28,2,3,27) 179.7213 -DE/DX = 0.0 ! ! D11 D(1,2,28,29) 179.3427 -DE/DX = 0.0 ! ! D12 D(1,2,28,30) -59.3881 -DE/DX = 0.0 ! ! D13 D(1,2,28,31) 58.1096 -DE/DX = 0.0 ! ! D14 D(3,2,28,29) -0.8971 -DE/DX = 0.0 ! ! D15 D(3,2,28,30) 120.372 -DE/DX = 0.0 ! ! D16 D(3,2,28,31) -122.1302 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 115.8627 -DE/DX = 0.0 ! ! D18 D(2,3,4,25) -124.7344 -DE/DX = 0.0 ! ! D19 D(2,3,4,26) -7.4018 -DE/DX = 0.0 ! ! D20 D(27,3,4,5) -63.2348 -DE/DX = 0.0 ! ! D21 D(27,3,4,25) 56.1681 -DE/DX = 0.0 ! ! D22 D(27,3,4,26) 173.5007 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 176.0826 -DE/DX = 0.0 ! ! D24 D(3,4,5,23) -61.716 -DE/DX = 0.0 ! ! D25 D(3,4,5,24) 53.9101 -DE/DX = 0.0 ! ! D26 D(25,4,5,6) 55.8249 -DE/DX = 0.0 ! ! D27 D(25,4,5,23) 178.0263 -DE/DX = 0.0 ! ! D28 D(25,4,5,24) -66.3476 -DE/DX = 0.0 ! ! D29 D(26,4,5,6) -59.8323 -DE/DX = 0.0 ! ! D30 D(26,4,5,23) 62.3692 -DE/DX = 0.0 ! ! D31 D(26,4,5,24) 177.9952 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -106.2555 -DE/DX = 0.0 ! ! D33 D(4,5,6,19) 73.3259 -DE/DX = 0.0 ! ! D34 D(23,5,6,7) 132.4933 -DE/DX = 0.0 ! ! D35 D(23,5,6,19) -47.9253 -DE/DX = 0.0 ! ! D36 D(24,5,6,7) 15.4139 -DE/DX = 0.0 ! ! D37 D(24,5,6,19) -165.0047 -DE/DX = 0.0 ! ! D38 D(5,6,7,8) 178.898 -DE/DX = 0.0 ! ! D39 D(5,6,7,18) -1.0716 -DE/DX = 0.0 ! ! D40 D(19,6,7,8) -0.6395 -DE/DX = 0.0 ! ! D41 D(19,6,7,18) 179.391 -DE/DX = 0.0 ! ! D42 D(5,6,19,20) 178.8721 -DE/DX = 0.0 ! ! D43 D(5,6,19,21) -59.7082 -DE/DX = 0.0 ! ! D44 D(5,6,19,22) 57.7018 -DE/DX = 0.0 ! ! D45 D(7,6,19,20) -1.5742 -DE/DX = 0.0 ! ! D46 D(7,6,19,21) 119.8454 -DE/DX = 0.0 ! ! D47 D(7,6,19,22) -122.7445 -DE/DX = 0.0 ! ! D48 D(6,7,8,9) -179.6294 -DE/DX = 0.0 ! ! D49 D(6,7,8,17) 0.3572 -DE/DX = 0.0 ! ! D50 D(18,7,8,9) 0.341 -DE/DX = 0.0 ! ! D51 D(18,7,8,17) -179.6724 -DE/DX = 0.0 ! ! D52 D(7,8,9,10) 0.0721 -DE/DX = 0.0 ! ! D53 D(7,8,9,16) -179.9375 -DE/DX = 0.0 ! ! D54 D(17,8,9,10) -179.9146 -DE/DX = 0.0 ! ! D55 D(17,8,9,16) 0.0758 -DE/DX = 0.0 ! ! D56 D(8,9,10,11) -179.8836 -DE/DX = 0.0 ! ! D57 D(8,9,10,15) 0.1059 -DE/DX = 0.0 ! ! D58 D(16,9,10,11) 0.1258 -DE/DX = 0.0 ! ! D59 D(16,9,10,15) -179.8847 -DE/DX = 0.0 ! ! D60 D(9,10,11,12) -179.9927 -DE/DX = 0.0 ! ! D61 D(9,10,11,13) -59.1398 -DE/DX = 0.0 ! ! D62 D(9,10,11,14) 59.1609 -DE/DX = 0.0 ! ! D63 D(15,10,11,12) 0.0174 -DE/DX = 0.0 ! ! D64 D(15,10,11,13) 120.8703 -DE/DX = 0.0 ! ! D65 D(15,10,11,14) -120.829 -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 0.112311D+01 0.285467D+01 0.952215D+01 x -0.922938D+00 -0.234587D+01 -0.782500D+01 y 0.316815D-01 0.805263D-01 0.268607D+00 z 0.639191D+00 0.162466D+01 0.541929D+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 0.161335D+03 0.239074D+02 0.266005D+02 aniso 0.159016D+03 0.235637D+02 0.262182D+02 xx 0.226644D+03 0.335851D+02 0.373685D+02 yx -0.736577D+01 -0.109149D+01 -0.121445D+01 yy 0.868291D+02 0.128667D+02 0.143162D+02 zx 0.578385D+02 0.857078D+01 0.953628D+01 zy -0.886836D+01 -0.131416D+01 -0.146220D+01 zz 0.170532D+03 0.252702D+02 0.281169D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.18176847 -0.03644315 0.17803342 6 2.19702869 -0.05378988 1.75693459 6 4.47420508 -0.27700997 0.66228602 6 7.03943993 -0.34881405 1.88813979 6 8.38040481 -2.92804568 1.46895532 6 11.03784316 -3.02374349 2.51765870 6 13.02983376 -2.95216627 0.90468617 6 15.66833979 -2.98453361 1.61329272 6 17.70019319 -2.90166295 0.04492454 6 17.66930763 -2.75665751 -2.74555621 6 20.25627162 -2.69465198 -4.00835922 1 20.02500892 -2.58725122 -6.05529286 1 21.35270418 -1.06223979 -3.34875302 1 21.34716235 -4.39063012 -3.52292690 8 15.73627576 -2.68794683 -4.02422212 1 19.56845756 -2.94476652 0.90401501 1 16.09473100 -3.08600000 3.62374039 1 12.65947552 -2.86107882 -1.10955142 6 11.22835276 -3.17671109 5.35578364 1 13.16640382 -3.27985364 6.05514341 1 10.32763926 -1.53461175 6.24852557 1 10.21232966 -4.84860124 6.05036430 1 7.22118742 -4.40949492 2.35100935 1 8.42355197 -3.32798967 -0.56301077 1 8.23765520 1.13402977 1.06233844 1 6.91569995 0.05657296 3.91257951 1 4.51715359 -0.45964920 -1.39248642 6 1.74607674 0.20608593 4.56175042 1 3.48050153 0.16811194 5.68083979 1 0.75920717 1.98414788 4.98343090 1 0.51569493 -1.32002887 5.24729180 1 0.22870605 -0.22631114 -1.84016595 1 -1.45406513 -1.58503903 0.72445100 1 -1.25045188 1.72345998 0.45371528 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.112311D+01 0.285467D+01 0.952215D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.112311D+01 0.285467D+01 0.952215D+01 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 0.161335D+03 0.239074D+02 0.266005D+02 aniso 0.159016D+03 0.235637D+02 0.262182D+02 xx 0.242530D+03 0.359393D+02 0.399879D+02 yx -0.124665D+02 -0.184735D+01 -0.205545D+01 yy 0.871606D+02 0.129159D+02 0.143708D+02 zx -0.469179D+02 -0.695252D+01 -0.773572D+01 zy -0.204881D+00 -0.303602D-01 -0.337803D-01 zz 0.154314D+03 0.228669D+02 0.254429D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-9\Freq\RB3LYP\6-31G(d)\C13H20O1\ZDANOVSKAIA\22-Aug- 2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\t-c pseudoionone C13H20O\\0,1\C,-0.1324961766,-0.0180385313,-0 .0248820507\C,-0.1021787348,0.0149520035,1.4853360043\C,1.0585186327,- 0.1016491894,2.1492497608\C,1.2981357881,-0.1012741926,3.635028692\C,1 .8644741862,-1.4612268092,4.1304178731\C,2.2087337267,-1.4754129946,5. 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I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT. Job cpu time: 0 days 1 hours 10 minutes 16.7 seconds. Elapsed time: 0 days 0 hours 5 minutes 52.2 seconds. File lengths (MBytes): RWF= 242 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 22 23:06:23 2020.