Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/93704/Gau-91856.inp" -scrdir="/scratch/webmo-1704971/93704/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 91857. 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-Jan-2024 ****************************************** -------------------------------------------- #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; --------------------------------------------------- C15H15O2N Z-imine o-vanilin p-toluidine conformer 2 --------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 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 3 B7 4 A6 5 D5 0 O 8 B8 3 A7 4 D6 0 H 9 B9 8 A8 3 D7 0 C 7 B10 8 A9 3 D8 0 N 11 B11 7 A10 8 D9 0 C 12 B12 11 A11 7 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 H 18 B18 17 A17 16 D16 0 H 17 B19 16 A18 15 D17 0 C 16 B20 15 A19 14 D18 0 H 21 B21 16 A20 15 D19 0 H 21 B22 16 A21 15 D20 0 H 21 B23 16 A22 15 D21 0 H 15 B24 14 A23 13 D22 0 H 14 B25 13 A24 18 D23 0 H 11 B26 7 A25 8 D24 0 H 6 B27 7 A26 8 D25 0 H 5 B28 6 A27 7 D26 0 H 4 B29 3 A28 8 D27 0 H 1 B30 2 A29 3 D28 0 H 1 B31 2 A30 3 D29 0 H 1 B32 2 A31 3 D30 0 Variables: B1 1.41953 B2 1.37504 B3 1.38949 B4 1.40236 B5 1.38703 B6 1.40963 B7 1.41249 B8 1.35633 B9 0.97378 B10 1.48752 B11 1.27724 B12 1.40587 B13 1.40306 B14 1.39444 B15 1.39946 B16 1.40338 B17 1.3902 B18 1.08587 B19 1.08838 B20 1.51123 B21 1.0964 B22 1.09528 B23 1.09861 B24 1.08833 B25 1.08585 B26 1.09611 B27 1.08706 B28 1.08575 B29 1.08442 B30 1.09127 B31 1.09749 B32 1.09744 A1 118.26191 A2 126.04955 A3 119.26208 A4 120.07315 A5 121.41135 A6 120.84462 A7 119.28677 A8 107.07065 A9 123.57694 A10 131.61092 A11 124.46334 A12 122.57535 A13 120.31453 A14 121.53224 A15 117.66445 A16 121.4007 A17 120.81949 A18 119.37492 A19 121.32812 A20 111.56191 A21 111.42745 A22 111.57346 A23 119.10299 A24 119.53378 A25 113.30446 A26 118.53964 A27 120.37199 A28 120.67471 A29 106.09098 A30 111.22505 A31 111.22077 D1 0.90695 D2 178.58862 D3 0.44204 D4 1.55073 D5 -0.77109 D6 177.36375 D7 3.69588 D8 178.91178 D9 -126.14315 D10 6.67057 D11 52.57691 D12 174.56538 D13 0.45997 D14 -0.72607 D15 -0.57249 D16 -178.81341 D17 -179.6096 D18 -179.01055 D19 -139.94193 D20 -19.34603 D21 100.50298 D22 -179.50657 D23 -177.78036 D24 52.66716 D25 178.0072 D26 -178.79567 D27 -179.8507 D28 179.67249 D29 -61.39788 D30 60.74569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4195 estimate D2E/DX2 ! ! R2 R(1,31) 1.0913 estimate D2E/DX2 ! ! R3 R(1,32) 1.0975 estimate D2E/DX2 ! ! R4 R(1,33) 1.0974 estimate D2E/DX2 ! ! R5 R(2,3) 1.375 estimate D2E/DX2 ! ! R6 R(3,4) 1.3895 estimate D2E/DX2 ! ! R7 R(3,8) 1.4125 estimate D2E/DX2 ! ! R8 R(4,5) 1.4024 estimate D2E/DX2 ! ! R9 R(4,30) 1.0844 estimate D2E/DX2 ! ! R10 R(5,6) 1.387 estimate D2E/DX2 ! ! R11 R(5,29) 1.0858 estimate D2E/DX2 ! ! R12 R(6,7) 1.4096 estimate D2E/DX2 ! ! R13 R(6,28) 1.0871 estimate D2E/DX2 ! ! R14 R(7,8) 1.4006 estimate D2E/DX2 ! ! R15 R(7,11) 1.4875 estimate D2E/DX2 ! ! R16 R(8,9) 1.3563 estimate D2E/DX2 ! ! R17 R(9,10) 0.9738 estimate D2E/DX2 ! ! R18 R(11,12) 1.2772 estimate D2E/DX2 ! ! R19 R(11,27) 1.0961 estimate D2E/DX2 ! ! R20 R(12,13) 1.4059 estimate D2E/DX2 ! ! R21 R(13,14) 1.4031 estimate D2E/DX2 ! ! R22 R(13,18) 1.4041 estimate D2E/DX2 ! ! R23 R(14,15) 1.3944 estimate D2E/DX2 ! ! R24 R(14,26) 1.0859 estimate D2E/DX2 ! ! R25 R(15,16) 1.3995 estimate D2E/DX2 ! ! R26 R(15,25) 1.0883 estimate D2E/DX2 ! ! R27 R(16,17) 1.4034 estimate D2E/DX2 ! ! R28 R(16,21) 1.5112 estimate D2E/DX2 ! ! R29 R(17,18) 1.3902 estimate D2E/DX2 ! ! R30 R(17,20) 1.0884 estimate D2E/DX2 ! ! R31 R(18,19) 1.0859 estimate D2E/DX2 ! ! R32 R(21,22) 1.0964 estimate D2E/DX2 ! ! R33 R(21,23) 1.0953 estimate D2E/DX2 ! ! R34 R(21,24) 1.0986 estimate D2E/DX2 ! ! A1 A(2,1,31) 106.091 estimate D2E/DX2 ! ! A2 A(2,1,32) 111.225 estimate D2E/DX2 ! ! A3 A(2,1,33) 111.2208 estimate D2E/DX2 ! ! A4 A(31,1,32) 109.4457 estimate D2E/DX2 ! ! A5 A(31,1,33) 109.4453 estimate D2E/DX2 ! ! A6 A(32,1,33) 109.3465 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.2619 estimate D2E/DX2 ! ! A8 A(2,3,4) 126.0495 estimate D2E/DX2 ! ! A9 A(2,3,8) 113.1031 estimate D2E/DX2 ! ! A10 A(4,3,8) 120.8446 estimate D2E/DX2 ! ! A11 A(3,4,5) 119.2621 estimate D2E/DX2 ! ! A12 A(3,4,30) 120.6747 estimate D2E/DX2 ! ! A13 A(5,4,30) 120.0568 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.0732 estimate D2E/DX2 ! ! A15 A(4,5,29) 119.554 estimate D2E/DX2 ! ! A16 A(6,5,29) 120.372 estimate D2E/DX2 ! ! A17 A(5,6,7) 121.4114 estimate D2E/DX2 ! ! A18 A(5,6,28) 120.0388 estimate D2E/DX2 ! ! A19 A(7,6,28) 118.5396 estimate D2E/DX2 ! ! A20 A(6,7,8) 118.3698 estimate D2E/DX2 ! ! A21 A(6,7,11) 117.9447 estimate D2E/DX2 ! ! A22 A(8,7,11) 123.5769 estimate D2E/DX2 ! ! A23 A(3,8,7) 119.9673 estimate D2E/DX2 ! ! A24 A(3,8,9) 119.2868 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.7222 estimate D2E/DX2 ! ! A26 A(8,9,10) 107.0707 estimate D2E/DX2 ! ! A27 A(7,11,12) 131.6109 estimate D2E/DX2 ! ! A28 A(7,11,27) 113.3045 estimate D2E/DX2 ! ! A29 A(12,11,27) 115.0753 estimate D2E/DX2 ! ! A30 A(11,12,13) 124.4633 estimate D2E/DX2 ! ! A31 A(12,13,14) 122.5754 estimate D2E/DX2 ! ! A32 A(12,13,18) 118.5733 estimate D2E/DX2 ! ! A33 A(14,13,18) 118.5386 estimate D2E/DX2 ! ! A34 A(13,14,15) 120.3145 estimate D2E/DX2 ! ! A35 A(13,14,26) 119.5338 estimate D2E/DX2 ! ! A36 A(15,14,26) 120.1419 estimate D2E/DX2 ! ! A37 A(14,15,16) 121.5322 estimate D2E/DX2 ! ! A38 A(14,15,25) 119.103 estimate D2E/DX2 ! ! A39 A(16,15,25) 119.3648 estimate D2E/DX2 ! ! A40 A(15,16,17) 117.6644 estimate D2E/DX2 ! ! A41 A(15,16,21) 121.3281 estimate D2E/DX2 ! ! A42 A(17,16,21) 120.9848 estimate D2E/DX2 ! ! A43 A(16,17,18) 121.4007 estimate D2E/DX2 ! ! A44 A(16,17,20) 119.3749 estimate D2E/DX2 ! ! A45 A(18,17,20) 119.2175 estimate D2E/DX2 ! ! A46 A(13,18,17) 120.5079 estimate D2E/DX2 ! ! A47 A(13,18,19) 118.6659 estimate D2E/DX2 ! ! A48 A(17,18,19) 120.8195 estimate D2E/DX2 ! ! A49 A(16,21,22) 111.5619 estimate D2E/DX2 ! ! A50 A(16,21,23) 111.4275 estimate D2E/DX2 ! ! A51 A(16,21,24) 111.5735 estimate D2E/DX2 ! ! A52 A(22,21,23) 107.8415 estimate D2E/DX2 ! ! A53 A(22,21,24) 106.9464 estimate D2E/DX2 ! ! A54 A(23,21,24) 107.2494 estimate D2E/DX2 ! ! D1 D(31,1,2,3) 179.6725 estimate D2E/DX2 ! ! D2 D(32,1,2,3) -61.3979 estimate D2E/DX2 ! ! D3 D(33,1,2,3) 60.7457 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 0.907 estimate D2E/DX2 ! ! D5 D(1,2,3,8) -179.6907 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 178.5886 estimate D2E/DX2 ! ! D7 D(2,3,4,30) -0.491 estimate D2E/DX2 ! ! D8 D(8,3,4,5) -0.7711 estimate D2E/DX2 ! ! D9 D(8,3,4,30) -179.8507 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 179.6846 estimate D2E/DX2 ! ! D11 D(2,3,8,9) -2.0734 estimate D2E/DX2 ! ! D12 D(4,3,8,7) -0.8782 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 177.3638 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.442 estimate D2E/DX2 ! ! D15 D(3,4,5,29) -179.2144 estimate D2E/DX2 ! ! D16 D(30,4,5,6) 179.5274 estimate D2E/DX2 ! ! D17 D(30,4,5,29) -0.129 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 1.5507 estimate D2E/DX2 ! ! D19 D(4,5,6,28) -179.6268 estimate D2E/DX2 ! ! D20 D(29,5,6,7) -178.7957 estimate D2E/DX2 ! ! D21 D(29,5,6,28) 0.0268 estimate D2E/DX2 ! ! D22 D(5,6,7,8) -3.1531 estimate D2E/DX2 ! ! D23 D(5,6,7,11) -179.5015 estimate D2E/DX2 ! ! D24 D(28,6,7,8) 178.0072 estimate D2E/DX2 ! ! D25 D(28,6,7,11) 1.6588 estimate D2E/DX2 ! ! D26 D(6,7,8,3) 2.784 estimate D2E/DX2 ! ! D27 D(6,7,8,9) -175.4324 estimate D2E/DX2 ! ! D28 D(11,7,8,3) 178.9118 estimate D2E/DX2 ! ! D29 D(11,7,8,9) 0.6954 estimate D2E/DX2 ! ! D30 D(6,7,11,12) 50.0 estimate D2E/DX2 ! ! D31 D(6,7,11,27) -131.1897 estimate D2E/DX2 ! ! D32 D(8,7,11,12) -126.1431 estimate D2E/DX2 ! ! D33 D(8,7,11,27) 52.6672 estimate D2E/DX2 ! ! D34 D(3,8,9,10) 3.6959 estimate D2E/DX2 ! ! D35 D(7,8,9,10) -178.0758 estimate D2E/DX2 ! ! D36 D(7,11,12,13) 6.6706 estimate D2E/DX2 ! ! D37 D(27,11,12,13) -172.1231 estimate D2E/DX2 ! ! D38 D(11,12,13,14) 52.5769 estimate D2E/DX2 ! ! D39 D(11,12,13,18) -133.9443 estimate D2E/DX2 ! ! D40 D(12,13,14,15) 174.5654 estimate D2E/DX2 ! ! D41 D(12,13,14,26) -4.2994 estimate D2E/DX2 ! ! D42 D(18,13,14,15) 1.0845 estimate D2E/DX2 ! ! D43 D(18,13,14,26) -177.7804 estimate D2E/DX2 ! ! D44 D(12,13,18,17) -176.1101 estimate D2E/DX2 ! ! D45 D(12,13,18,19) 4.8264 estimate D2E/DX2 ! ! D46 D(14,13,18,17) -2.3644 estimate D2E/DX2 ! ! D47 D(14,13,18,19) 178.572 estimate D2E/DX2 ! ! D48 D(13,14,15,16) 0.46 estimate D2E/DX2 ! ! D49 D(13,14,15,25) -179.5066 estimate D2E/DX2 ! ! D50 D(26,14,15,16) 179.3179 estimate D2E/DX2 ! ! D51 D(26,14,15,25) -0.6487 estimate D2E/DX2 ! ! D52 D(14,15,16,17) -0.7261 estimate D2E/DX2 ! ! D53 D(14,15,16,21) -179.0105 estimate D2E/DX2 ! ! D54 D(25,15,16,17) 179.2404 estimate D2E/DX2 ! ! D55 D(25,15,16,21) 0.9559 estimate D2E/DX2 ! ! D56 D(15,16,17,18) -0.5725 estimate D2E/DX2 ! ! D57 D(15,16,17,20) -179.6096 estimate D2E/DX2 ! ! D58 D(21,16,17,18) 177.7182 estimate D2E/DX2 ! ! D59 D(21,16,17,20) -1.3189 estimate D2E/DX2 ! ! D60 D(15,16,21,22) -139.9419 estimate D2E/DX2 ! ! D61 D(15,16,21,23) -19.346 estimate D2E/DX2 ! ! D62 D(15,16,21,24) 100.503 estimate D2E/DX2 ! ! D63 D(17,16,21,22) 41.8304 estimate D2E/DX2 ! ! D64 D(17,16,21,23) 162.4263 estimate D2E/DX2 ! ! D65 D(17,16,21,24) -77.7247 estimate D2E/DX2 ! ! D66 D(16,17,18,13) 2.1434 estimate D2E/DX2 ! ! D67 D(16,17,18,19) -178.8134 estimate D2E/DX2 ! ! D68 D(20,17,18,13) -178.818 estimate D2E/DX2 ! ! D69 D(20,17,18,19) 0.2252 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= 167 maximum allowed number of steps= 198. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.419526 3 6 0 1.211122 0.000000 2.070610 4 6 0 2.463213 0.017782 1.468419 5 6 0 3.610889 0.045292 2.273837 6 6 0 3.490461 0.045253 3.655634 7 6 0 2.229658 -0.014597 4.283203 8 6 0 1.084125 -0.007013 3.477365 9 8 0 -0.153041 0.029988 4.032061 10 1 0 -0.795267 -0.002682 3.300815 11 6 0 2.189650 0.001252 5.770099 12 7 0 2.740499 0.773698 6.625215 13 6 0 3.458444 1.937718 6.299510 14 6 0 2.929337 2.947620 5.481751 15 6 0 3.636144 4.132650 5.280297 16 6 0 4.886017 4.348894 5.871518 17 6 0 5.402869 3.334578 6.692185 18 6 0 4.696926 2.159398 6.922923 19 1 0 5.097235 1.388821 7.574908 20 1 0 6.369874 3.476200 7.171158 21 6 0 5.638070 5.643804 5.667931 22 1 0 6.712270 5.469251 5.534805 23 1 0 5.274131 6.183673 4.787177 24 1 0 5.527221 6.315219 6.530409 25 1 0 3.203545 4.906176 4.648648 26 1 0 1.956115 2.808132 5.020824 27 1 0 1.556677 -0.786168 6.195284 28 1 0 4.380318 0.072713 4.279421 29 1 0 4.591372 0.072218 1.808240 30 1 0 2.557481 0.025558 0.388130 31 1 0 -1.048496 -0.005993 -0.302459 32 1 0 0.489757 0.898199 -0.397328 33 1 0 0.499940 -0.892550 -0.397233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419526 0.000000 3 C 2.398800 1.375037 0.000000 4 C 2.867750 2.463762 1.389489 0.000000 5 C 4.267424 3.710851 2.408782 1.402361 0.000000 6 C 5.054605 4.145546 2.776641 2.416589 1.387035 7 C 4.828811 3.629357 2.435815 2.824642 2.439044 8 C 3.642450 2.325958 1.412493 2.436875 2.799240 9 O 4.035076 2.617186 2.389379 3.662949 4.154366 10 H 3.395266 2.042475 2.353510 3.738420 4.524510 11 C 6.171597 4.870530 3.826714 4.310401 3.774349 12 N 7.211270 5.933645 4.866418 5.219275 4.496959 13 C 7.443078 6.287276 5.166121 5.293022 4.450906 14 C 6.878886 5.811295 4.824584 4.990797 4.379353 15 C 7.627704 6.723533 5.767288 5.730472 5.074045 16 C 8.789810 7.912413 6.845775 6.634440 5.752413 17 C 9.224736 8.252960 7.074540 6.850580 5.792443 18 C 8.640080 7.550596 6.352855 6.271172 5.221391 19 H 9.235251 8.111681 6.879535 6.790216 5.667067 20 H 10.202194 9.259618 8.044394 7.729417 6.585354 21 C 9.786000 9.038213 8.024407 7.705046 6.853661 22 H 10.276251 9.586594 8.495645 8.019257 7.047823 23 H 9.432462 8.797462 7.881979 7.545437 6.838346 24 H 10.633833 9.826154 8.854406 8.641157 7.816823 25 H 7.479518 6.690328 5.889532 5.878634 5.425297 26 H 6.076238 4.968032 4.140578 4.545634 4.232907 27 H 6.436058 5.084208 4.213123 4.879692 4.504316 28 H 6.124207 5.231775 3.863669 3.402946 2.148288 29 H 4.935144 4.608363 3.391186 2.155807 1.085750 30 H 2.586891 2.757742 2.155011 1.084422 2.160080 31 H 1.091266 2.016088 3.276792 3.933023 5.324453 32 H 1.097494 2.085085 2.723572 2.854938 4.195716 33 H 1.097442 2.084993 2.718947 2.857237 4.206205 6 7 8 9 10 6 C 0.000000 7 C 1.409628 0.000000 8 C 2.413496 1.400599 0.000000 9 O 3.662928 2.396313 1.356333 0.000000 10 H 4.300658 3.180471 1.887672 0.973777 0.000000 11 C 2.482944 1.487519 2.545365 2.917157 3.873901 12 N 3.148251 2.523368 3.641709 3.956024 4.914879 13 C 3.251543 3.063812 4.169398 4.671572 5.554402 14 C 3.474665 3.271207 4.018983 4.485001 5.228139 15 C 4.400860 4.491331 5.186538 5.722574 6.376262 16 C 5.037762 5.349676 6.257817 6.886847 7.604059 17 C 4.868019 5.204752 6.336628 6.990331 7.813808 18 C 4.074352 4.216846 5.442200 6.034373 6.925203 19 H 4.443828 4.585619 5.902818 6.477932 7.411190 20 H 5.693973 6.137372 7.329121 8.017402 8.855587 21 C 6.324977 6.749240 7.580813 8.229701 8.881096 22 H 6.582635 7.192559 8.117792 8.886862 9.554887 23 H 6.491692 6.923969 7.589226 8.239675 8.793057 24 H 7.192023 7.482675 8.308598 8.832398 9.503684 25 H 4.969604 5.029513 5.477524 5.951812 6.473332 26 H 3.442596 2.930309 3.326812 3.625504 4.292926 27 H 3.298577 2.168936 2.866613 2.875549 3.810963 28 H 1.087064 2.152435 3.393307 4.540304 5.267830 29 H 2.150719 3.422086 3.884975 5.239907 5.590105 30 H 3.398149 3.909050 3.422748 4.541495 4.441334 31 H 6.022562 5.636901 4.339947 4.426194 3.612162 32 H 5.114513 5.076201 4.023174 4.559218 4.017354 33 H 5.123321 5.066478 4.017207 4.571225 4.018082 11 12 13 14 15 11 C 0.000000 12 N 1.277235 0.000000 13 C 2.374872 1.405870 0.000000 14 C 3.051453 2.463555 1.403063 0.000000 15 C 4.404622 3.727404 2.426540 1.394437 0.000000 16 C 5.116900 4.237137 2.834591 2.438049 1.399459 17 C 4.720814 3.694700 2.426149 2.780872 2.398263 18 C 3.503288 2.415864 1.404145 2.413015 2.777985 19 H 3.692795 2.614288 2.147921 3.392778 3.863758 20 H 5.613600 4.557843 3.406335 3.869210 3.388150 21 C 6.613655 5.747194 4.345657 3.826396 2.538022 22 H 7.099892 6.245973 4.862497 4.546649 3.363603 23 H 6.978717 6.250240 4.859218 4.056172 2.670743 24 H 7.182175 6.203488 4.847233 4.380572 3.146834 25 H 5.132632 4.604193 3.406179 2.145971 1.088331 26 H 2.914537 2.707074 2.156305 1.085851 2.155033 27 H 1.096115 2.004859 3.323724 4.041596 5.418132 28 H 2.650708 2.946716 2.899803 3.437445 4.247191 29 H 4.633533 5.207787 4.993508 4.952269 5.427222 30 H 5.394579 6.284459 6.277938 5.884020 6.478040 31 H 6.881977 7.934548 8.226574 7.616040 8.381013 32 H 6.459977 7.375462 7.398739 6.686946 7.252368 33 H 6.456778 7.557199 7.849174 7.430432 8.205044 16 17 18 19 20 16 C 0.000000 17 C 1.403377 0.000000 18 C 2.436206 1.390196 0.000000 19 H 3.421722 2.158376 1.085873 0.000000 20 H 2.156963 1.088379 2.143442 2.477857 0.000000 21 C 1.511233 2.537112 3.821236 4.694033 2.737469 22 H 2.168819 2.758783 4.116262 4.839450 2.601373 23 H 2.166297 3.429719 4.592317 5.549176 3.770203 24 H 2.170649 2.987617 4.256091 5.054233 3.029959 25 H 2.153296 3.388655 3.866174 4.951852 4.293428 26 H 3.417887 3.866614 3.398659 4.290038 4.954949 27 H 6.128473 5.658680 4.366575 4.378298 6.502844 28 H 4.590885 4.184113 3.382691 3.620269 4.889192 29 H 5.906521 5.929117 5.525164 5.936649 6.596290 30 H 7.360764 7.667265 7.199584 7.743295 8.511800 31 H 9.607366 10.084869 9.481821 10.088034 11.091115 32 H 8.398382 8.963024 8.536801 9.220961 9.924910 33 H 9.274030 9.600373 8.972946 9.481287 10.527233 21 22 23 24 25 21 C 0.000000 22 H 1.096402 0.000000 23 H 1.095280 1.771324 0.000000 24 H 1.098615 1.763868 1.766414 0.000000 25 H 2.740427 3.662441 2.436907 3.305434 0.000000 26 H 4.692182 5.474188 4.738997 5.227935 2.469085 27 H 7.634161 8.133058 8.023772 8.142925 6.124298 28 H 5.877666 6.011373 6.196818 6.734331 4.988334 29 H 6.858233 6.893000 6.833016 7.883511 5.775909 30 H 8.302470 8.566465 8.040782 9.279374 6.510748 31 H 10.596034 11.148158 10.207447 11.396748 8.168398 32 H 9.263545 9.736754 8.815076 10.134776 6.992167 33 H 10.291283 10.688995 9.987188 11.190072 8.148350 26 27 28 29 30 26 H 0.000000 27 H 3.802355 0.000000 28 H 3.729472 3.518687 0.000000 29 H 4.974988 5.402995 2.480177 0.000000 30 H 5.437482 5.948407 4.297336 2.481049 0.000000 31 H 6.729364 7.043881 7.104353 6.022398 3.671645 32 H 5.929117 6.887521 6.139208 4.729696 2.377799 33 H 6.720925 6.677521 6.153061 4.747073 2.386041 31 32 33 31 H 0.000000 32 H 1.786837 0.000000 33 H 1.786790 1.790778 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.907968 -1.634154 -0.468324 2 8 0 -4.026468 -0.555836 -0.742623 3 6 0 -2.941257 -0.375995 0.082424 4 6 0 -2.601562 -1.169430 1.171345 5 6 0 -1.441158 -0.872264 1.900569 6 6 0 -0.650813 0.208714 1.539036 7 6 0 -1.002622 1.048772 0.463125 8 6 0 -2.142916 0.729808 -0.284986 9 8 0 -2.473792 1.450627 -1.385249 10 1 0 -3.306789 1.081524 -1.728939 11 6 0 -0.093123 2.179216 0.135072 12 7 0 1.169469 2.225125 -0.052236 13 6 0 2.006603 1.097175 -0.110604 14 6 0 1.752905 0.011406 -0.962265 15 6 0 2.672409 -1.031790 -1.065751 16 6 0 3.860339 -1.036411 -0.325962 17 6 0 4.106542 0.057382 0.518115 18 6 0 3.211088 1.116728 0.610823 19 1 0 3.420146 1.967362 1.252568 20 1 0 5.024981 0.085492 1.101424 21 6 0 4.863970 -2.158495 -0.458171 22 1 0 5.289885 -2.434719 0.513628 23 1 0 4.407291 -3.054820 -0.891396 24 1 0 5.703943 -1.874799 -1.106952 25 1 0 2.459437 -1.860343 -1.738511 26 1 0 0.843343 -0.002651 -1.555199 27 1 0 -0.615020 3.136134 0.019319 28 1 0 0.251828 0.434938 2.100971 29 1 0 -1.164345 -1.496805 2.744474 30 1 0 -3.215157 -2.019187 1.449526 31 1 0 -5.688533 -1.587858 -1.229531 32 1 0 -4.388784 -2.598736 -0.535581 33 1 0 -5.361061 -1.533715 0.526159 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8272025 0.2162823 0.1984394 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1224.4094047342 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.71D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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) = -785.795174532 A.U. after 15 cycles NFock= 15 Conv=0.81D-08 -V/T= 2.0095 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19741 -19.18006 -14.32682 -10.25624 -10.25513 Alpha occ. eigenvalues -- -10.25334 -10.23108 -10.20823 -10.19800 -10.19774 Alpha occ. eigenvalues -- -10.18906 -10.18846 -10.18447 -10.17701 -10.17687 Alpha occ. eigenvalues -- -10.17685 -10.17617 -10.17507 -1.08814 -1.05607 Alpha occ. eigenvalues -- -0.92392 -0.85361 -0.83635 -0.77158 -0.75824 Alpha occ. eigenvalues -- -0.74808 -0.73221 -0.70677 -0.68442 -0.63624 Alpha occ. eigenvalues -- -0.61482 -0.59825 -0.59230 -0.56032 -0.55178 Alpha occ. eigenvalues -- -0.52753 -0.49844 -0.48715 -0.48417 -0.46104 Alpha occ. eigenvalues -- -0.45963 -0.45382 -0.44336 -0.43879 -0.41952 Alpha occ. eigenvalues -- -0.41398 -0.40925 -0.40647 -0.39785 -0.38493 Alpha occ. eigenvalues -- -0.38032 -0.35980 -0.35499 -0.35068 -0.34850 Alpha occ. eigenvalues -- -0.34426 -0.33047 -0.32804 -0.30614 -0.26696 Alpha occ. eigenvalues -- -0.24308 -0.23472 -0.21271 -0.20135 Alpha virt. eigenvalues -- -0.03500 0.00790 0.00889 0.01751 0.04572 Alpha virt. eigenvalues -- 0.07012 0.08787 0.10742 0.11673 0.13021 Alpha virt. eigenvalues -- 0.13587 0.14260 0.14488 0.15206 0.15585 Alpha virt. eigenvalues -- 0.15691 0.16869 0.17383 0.18071 0.18729 Alpha virt. eigenvalues -- 0.19209 0.20379 0.21026 0.21628 0.24137 Alpha virt. eigenvalues -- 0.25419 0.27320 0.27621 0.31232 0.31852 Alpha virt. eigenvalues -- 0.34084 0.34355 0.34915 0.36436 0.37450 Alpha virt. eigenvalues -- 0.39365 0.42620 0.48127 0.48646 0.49076 Alpha virt. eigenvalues -- 0.49680 0.50672 0.51127 0.52145 0.53728 Alpha virt. eigenvalues -- 0.54008 0.54329 0.54715 0.56522 0.56756 Alpha virt. eigenvalues -- 0.57762 0.58586 0.59252 0.60353 0.60718 Alpha virt. eigenvalues -- 0.60985 0.61228 0.61876 0.62649 0.63015 Alpha virt. eigenvalues -- 0.64144 0.65250 0.65542 0.65954 0.67551 Alpha virt. eigenvalues -- 0.68123 0.70330 0.70889 0.71704 0.73013 Alpha virt. eigenvalues -- 0.74354 0.74757 0.75905 0.77902 0.79202 Alpha virt. eigenvalues -- 0.80741 0.82146 0.82937 0.83507 0.84301 Alpha virt. eigenvalues -- 0.84816 0.85606 0.86481 0.87035 0.87672 Alpha virt. eigenvalues -- 0.88432 0.89328 0.89798 0.90423 0.91436 Alpha virt. eigenvalues -- 0.91769 0.92418 0.93351 0.95939 0.96176 Alpha virt. eigenvalues -- 0.97333 0.98540 1.00344 1.01297 1.01498 Alpha virt. eigenvalues -- 1.02168 1.05501 1.05889 1.07145 1.08060 Alpha virt. eigenvalues -- 1.08524 1.10813 1.12598 1.15374 1.16004 Alpha virt. eigenvalues -- 1.17293 1.20253 1.20720 1.24157 1.25883 Alpha virt. eigenvalues -- 1.26331 1.26917 1.28970 1.30408 1.33605 Alpha virt. eigenvalues -- 1.34828 1.37433 1.39995 1.40191 1.40706 Alpha virt. eigenvalues -- 1.46160 1.46314 1.46680 1.47162 1.48012 Alpha virt. eigenvalues -- 1.48466 1.49842 1.50562 1.52307 1.52743 Alpha virt. eigenvalues -- 1.54042 1.60694 1.65325 1.67049 1.72132 Alpha virt. eigenvalues -- 1.74299 1.75977 1.77117 1.78536 1.81021 Alpha virt. eigenvalues -- 1.81808 1.83456 1.83720 1.85403 1.87678 Alpha virt. eigenvalues -- 1.88550 1.89978 1.91707 1.92185 1.93591 Alpha virt. eigenvalues -- 1.94329 1.94986 1.97406 1.98736 2.00157 Alpha virt. eigenvalues -- 2.01000 2.02294 2.03527 2.06078 2.07753 Alpha virt. eigenvalues -- 2.09047 2.10411 2.11632 2.13408 2.15694 Alpha virt. eigenvalues -- 2.16158 2.18239 2.19883 2.21737 2.23673 Alpha virt. eigenvalues -- 2.24419 2.26774 2.27807 2.28081 2.29501 Alpha virt. eigenvalues -- 2.32065 2.32848 2.33052 2.35042 2.35767 Alpha virt. eigenvalues -- 2.38205 2.40035 2.42328 2.43285 2.46496 Alpha virt. eigenvalues -- 2.49544 2.51297 2.54957 2.59170 2.61340 Alpha virt. eigenvalues -- 2.62221 2.63603 2.65345 2.66840 2.68144 Alpha virt. eigenvalues -- 2.68694 2.69144 2.75257 2.76405 2.79499 Alpha virt. eigenvalues -- 2.81579 2.82379 2.84036 2.88013 2.89950 Alpha virt. eigenvalues -- 2.94495 2.99271 3.04069 3.10969 3.22267 Alpha virt. eigenvalues -- 3.24614 3.42394 3.44988 3.95758 4.07165 Alpha virt. eigenvalues -- 4.09040 4.10355 4.11183 4.14034 4.16324 Alpha virt. eigenvalues -- 4.19632 4.21325 4.25931 4.30371 4.33252 Alpha virt. eigenvalues -- 4.36562 4.42349 4.47487 4.57207 4.74105 Alpha virt. eigenvalues -- 4.95781 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.884505 0.246387 -0.040115 -0.004309 0.000146 0.000007 2 O 0.246387 8.266952 0.240561 -0.067132 0.003605 0.000212 3 C -0.040115 0.240561 4.798772 0.461331 0.006383 -0.054614 4 C -0.004309 -0.067132 0.461331 5.090392 0.489429 -0.029827 5 C 0.000146 0.003605 0.006383 0.489429 4.888230 0.532432 6 C 0.000007 0.000212 -0.054614 -0.029827 0.532432 4.942898 7 C -0.000110 0.003314 -0.045055 -0.039293 -0.020022 0.528390 8 C 0.004335 -0.048720 0.406814 -0.036306 -0.044667 -0.022018 9 O 0.000311 -0.012811 -0.073061 0.005124 -0.000181 0.003819 10 H -0.001408 0.031699 -0.015985 0.001534 -0.000130 -0.000045 11 C 0.000002 -0.000042 0.008911 -0.000303 0.007349 -0.057769 12 N -0.000000 0.000000 -0.000096 0.000004 0.000201 -0.007365 13 C 0.000000 0.000000 -0.000010 -0.000001 -0.000201 0.001480 14 C 0.000000 0.000000 0.000002 0.000034 -0.000147 0.001971 15 C -0.000000 -0.000000 0.000004 0.000001 -0.000033 -0.000272 16 C -0.000000 0.000000 -0.000000 -0.000000 0.000002 0.000035 17 C 0.000000 -0.000000 0.000000 0.000000 0.000003 -0.000060 18 C 0.000000 -0.000000 0.000000 0.000001 -0.000011 -0.001282 19 H 0.000000 -0.000000 -0.000000 0.000000 0.000001 -0.000012 20 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000001 21 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 22 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 25 H 0.000000 -0.000000 -0.000000 0.000000 -0.000001 0.000003 26 H -0.000000 -0.000002 0.000139 -0.000018 -0.000051 -0.000687 27 H -0.000000 0.000002 -0.000210 -0.000015 -0.000135 0.003368 28 H -0.000000 0.000001 0.000276 0.005266 -0.040681 0.358893 29 H -0.000008 -0.000046 0.003308 -0.040673 0.357721 -0.035728 30 H 0.006129 -0.007203 -0.045528 0.353887 -0.035572 0.004333 31 H 0.385779 -0.032686 0.003111 0.000130 -0.000001 0.000000 32 H 0.366328 -0.035706 -0.003933 0.004816 -0.000131 -0.000004 33 H 0.366386 -0.035526 -0.004045 0.004946 -0.000077 -0.000010 7 8 9 10 11 12 1 C -0.000110 0.004335 0.000311 -0.001408 0.000002 -0.000000 2 O 0.003314 -0.048720 -0.012811 0.031699 -0.000042 0.000000 3 C -0.045055 0.406814 -0.073061 -0.015985 0.008911 -0.000096 4 C -0.039293 -0.036306 0.005124 0.001534 -0.000303 0.000004 5 C -0.020022 -0.044667 -0.000181 -0.000130 0.007349 0.000201 6 C 0.528390 -0.022018 0.003819 -0.000045 -0.057769 -0.007365 7 C 4.982875 0.507674 -0.072721 0.006150 0.250461 -0.046619 8 C 0.507674 4.732272 0.322655 -0.035349 -0.036979 0.002121 9 O -0.072721 0.322655 8.224144 0.244814 0.001638 -0.000016 10 H 0.006150 -0.035349 0.244814 0.340287 -0.000376 0.000003 11 C 0.250461 -0.036979 0.001638 -0.000376 4.956053 0.582887 12 N -0.046619 0.002121 -0.000016 0.000003 0.582887 6.800129 13 C -0.011065 -0.000097 0.000019 -0.000000 -0.058603 0.261315 14 C 0.002854 -0.001381 -0.000131 0.000002 -0.007989 -0.064977 15 C -0.000274 -0.000001 0.000000 -0.000000 0.000121 0.005454 16 C -0.000005 0.000001 0.000000 -0.000000 0.000022 0.000366 17 C -0.000001 -0.000000 -0.000000 0.000000 -0.000180 0.004917 18 C 0.000943 -0.000006 0.000000 -0.000000 0.002191 -0.061626 19 H 0.000068 -0.000000 0.000000 -0.000000 0.000797 -0.001899 20 H 0.000000 -0.000000 -0.000000 0.000000 0.000001 -0.000109 21 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000001 22 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 24 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 25 H 0.000005 -0.000000 -0.000000 0.000000 -0.000006 -0.000112 26 H 0.001715 0.000932 0.000478 -0.000011 0.004366 -0.008224 27 H -0.078066 -0.003918 0.002817 -0.000043 0.369104 -0.055661 28 H -0.045040 0.005567 -0.000047 0.000005 -0.009826 0.001454 29 H 0.004011 0.000891 0.000001 0.000000 -0.000170 0.000002 30 H 0.000706 0.002870 -0.000046 -0.000011 0.000010 0.000000 31 H 0.000005 0.000048 0.000010 -0.000157 -0.000000 0.000000 32 H -0.000012 -0.000207 -0.000022 0.000127 0.000000 0.000000 33 H 0.000008 -0.000292 -0.000019 0.000108 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 O 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 C -0.000010 0.000002 0.000004 -0.000000 0.000000 0.000000 4 C -0.000001 0.000034 0.000001 -0.000000 0.000000 0.000001 5 C -0.000201 -0.000147 -0.000033 0.000002 0.000003 -0.000011 6 C 0.001480 0.001971 -0.000272 0.000035 -0.000060 -0.001282 7 C -0.011065 0.002854 -0.000274 -0.000005 -0.000001 0.000943 8 C -0.000097 -0.001381 -0.000001 0.000001 -0.000000 -0.000006 9 O 0.000019 -0.000131 0.000000 0.000000 -0.000000 0.000000 10 H -0.000000 0.000002 -0.000000 -0.000000 0.000000 -0.000000 11 C -0.058603 -0.007989 0.000121 0.000022 -0.000180 0.002191 12 N 0.261315 -0.064977 0.005454 0.000366 0.004917 -0.061626 13 C 4.638497 0.517339 -0.010720 -0.029224 -0.015457 0.525628 14 C 0.517339 5.018145 0.482609 -0.027388 -0.051592 -0.054370 15 C -0.010720 0.482609 4.976163 0.556456 -0.021864 -0.049335 16 C -0.029224 -0.027388 0.556456 4.617890 0.539785 -0.024628 17 C -0.015457 -0.051592 -0.021864 0.539785 4.983695 0.497019 18 C 0.525628 -0.054370 -0.049335 -0.024628 0.497019 4.998259 19 H -0.041175 0.006885 0.000384 0.003929 -0.041717 0.347618 20 H 0.003908 0.000484 0.006123 -0.048129 0.355016 -0.042936 21 C 0.000262 0.007713 -0.058883 0.352241 -0.067169 0.006751 22 H -0.000000 -0.000151 0.002106 -0.027674 -0.002988 0.000080 23 H 0.000006 0.000129 -0.002742 -0.028606 0.003307 -0.000163 24 H 0.000063 -0.000224 -0.000964 -0.026378 -0.002072 -0.000129 25 H 0.003513 -0.042331 0.350040 -0.043534 0.006270 0.000617 26 H -0.040322 0.350318 -0.039523 0.003676 0.000598 0.005690 27 H 0.006612 -0.000091 0.000010 0.000000 0.000002 -0.000338 28 H 0.003578 -0.000281 -0.000199 -0.000003 0.000124 0.001808 29 H 0.000005 -0.000006 0.000002 0.000000 -0.000000 -0.000002 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 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 2 O -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 3 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 5 C 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 C -0.000012 -0.000001 0.000000 -0.000000 -0.000000 0.000000 7 C 0.000068 0.000000 0.000000 -0.000000 -0.000000 -0.000000 8 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 9 O 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 10 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 11 C 0.000797 0.000001 -0.000000 -0.000000 0.000000 0.000000 12 N -0.001899 -0.000109 0.000001 -0.000000 -0.000000 0.000000 13 C -0.041175 0.003908 0.000262 -0.000000 0.000006 0.000063 14 C 0.006885 0.000484 0.007713 -0.000151 0.000129 -0.000224 15 C 0.000384 0.006123 -0.058883 0.002106 -0.002742 -0.000964 16 C 0.003929 -0.048129 0.352241 -0.027674 -0.028606 -0.026378 17 C -0.041717 0.355016 -0.067169 -0.002988 0.003307 -0.002072 18 C 0.347618 -0.042936 0.006751 0.000080 -0.000163 -0.000129 19 H 0.600811 -0.006034 -0.000166 -0.000001 0.000003 -0.000001 20 H -0.006034 0.617090 -0.008895 0.003794 0.000016 0.000981 21 C -0.000166 -0.008895 5.219292 0.363651 0.363773 0.361823 22 H -0.000001 0.003794 0.363651 0.567147 -0.027509 -0.033277 23 H 0.000003 0.000016 0.363773 -0.027509 0.563678 -0.030331 24 H -0.000001 0.000981 0.361823 -0.033277 -0.030331 0.567506 25 H 0.000020 -0.000201 -0.010346 0.000057 0.006362 0.000287 26 H -0.000177 0.000018 -0.000172 0.000003 -0.000008 0.000002 27 H -0.000055 -0.000000 0.000000 -0.000000 -0.000000 0.000000 28 H 0.000109 -0.000002 -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 25 26 27 28 29 30 1 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000008 0.006129 2 O -0.000000 -0.000002 0.000002 0.000001 -0.000046 -0.007203 3 C -0.000000 0.000139 -0.000210 0.000276 0.003308 -0.045528 4 C 0.000000 -0.000018 -0.000015 0.005266 -0.040673 0.353887 5 C -0.000001 -0.000051 -0.000135 -0.040681 0.357721 -0.035572 6 C 0.000003 -0.000687 0.003368 0.358893 -0.035728 0.004333 7 C 0.000005 0.001715 -0.078066 -0.045040 0.004011 0.000706 8 C -0.000000 0.000932 -0.003918 0.005567 0.000891 0.002870 9 O -0.000000 0.000478 0.002817 -0.000047 0.000001 -0.000046 10 H 0.000000 -0.000011 -0.000043 0.000005 0.000000 -0.000011 11 C -0.000006 0.004366 0.369104 -0.009826 -0.000170 0.000010 12 N -0.000112 -0.008224 -0.055661 0.001454 0.000002 0.000000 13 C 0.003513 -0.040322 0.006612 0.003578 0.000005 0.000000 14 C -0.042331 0.350318 -0.000091 -0.000281 -0.000006 0.000000 15 C 0.350040 -0.039523 0.000010 -0.000199 0.000002 -0.000000 16 C -0.043534 0.003676 0.000000 -0.000003 0.000000 -0.000000 17 C 0.006270 0.000598 0.000002 0.000124 -0.000000 0.000000 18 C 0.000617 0.005690 -0.000338 0.001808 -0.000002 0.000000 19 H 0.000020 -0.000177 -0.000055 0.000109 -0.000000 0.000000 20 H -0.000201 0.000018 -0.000000 -0.000002 0.000000 0.000000 21 C -0.010346 -0.000172 0.000000 -0.000000 0.000000 0.000000 22 H 0.000057 0.000003 -0.000000 0.000000 -0.000000 0.000000 23 H 0.006362 -0.000008 -0.000000 0.000000 -0.000000 0.000000 24 H 0.000287 0.000002 0.000000 -0.000000 0.000000 -0.000000 25 H 0.616628 -0.005539 -0.000000 -0.000000 -0.000000 0.000000 26 H -0.005539 0.590944 -0.000182 0.000017 -0.000001 0.000000 27 H -0.000000 -0.000182 0.606314 0.000235 0.000004 -0.000000 28 H -0.000000 0.000017 0.000235 0.579418 -0.005309 -0.000179 29 H -0.000000 -0.000001 0.000004 -0.005309 0.589353 -0.005171 30 H 0.000000 0.000000 -0.000000 -0.000179 -0.005171 0.587065 31 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000059 32 H -0.000000 0.000000 -0.000000 0.000000 0.000002 0.001551 33 H 0.000000 -0.000000 0.000000 -0.000000 0.000003 0.001220 31 32 33 1 C 0.385779 0.366328 0.366386 2 O -0.032686 -0.035706 -0.035526 3 C 0.003111 -0.003933 -0.004045 4 C 0.000130 0.004816 0.004946 5 C -0.000001 -0.000131 -0.000077 6 C 0.000000 -0.000004 -0.000010 7 C 0.000005 -0.000012 0.000008 8 C 0.000048 -0.000207 -0.000292 9 O 0.000010 -0.000022 -0.000019 10 H -0.000157 0.000127 0.000108 11 C -0.000000 0.000000 0.000000 12 N 0.000000 0.000000 -0.000000 13 C -0.000000 -0.000000 0.000000 14 C 0.000000 -0.000000 -0.000000 15 C 0.000000 0.000000 -0.000000 16 C 0.000000 -0.000000 0.000000 17 C 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 -0.000000 19 H -0.000000 -0.000000 0.000000 20 H -0.000000 0.000000 -0.000000 21 C -0.000000 -0.000000 0.000000 22 H -0.000000 0.000000 -0.000000 23 H -0.000000 0.000000 -0.000000 24 H 0.000000 -0.000000 0.000000 25 H -0.000000 -0.000000 0.000000 26 H -0.000000 0.000000 -0.000000 27 H 0.000000 -0.000000 0.000000 28 H -0.000000 0.000000 -0.000000 29 H -0.000000 0.000002 0.000003 30 H -0.000059 0.001551 0.001220 31 H 0.532286 -0.030906 -0.030822 32 H -0.030906 0.586024 -0.047922 33 H -0.030822 -0.047922 0.586188 Mulliken charges: 1 1 C -0.214366 2 O -0.552860 3 C 0.353038 4 C -0.199016 5 C -0.143464 6 C -0.168148 7 C 0.069105 8 C 0.243761 9 O -0.646775 10 H 0.428784 11 C -0.011670 12 N -0.412149 13 C 0.244652 14 C -0.137425 15 C -0.194662 16 C 0.181168 17 C -0.187638 18 C -0.151781 19 H 0.130614 20 H 0.118875 21 C -0.529874 22 H 0.154762 23 H 0.152085 24 H 0.162714 25 H 0.118268 26 H 0.136022 27 H 0.150244 28 H 0.144816 29 H 0.131810 30 H 0.135997 31 H 0.173262 32 H 0.159995 33 H 0.159855 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.278747 2 O -0.552860 3 C 0.353038 4 C -0.063019 5 C -0.011654 6 C -0.023331 7 C 0.069105 8 C 0.243761 9 O -0.217991 11 C 0.138574 12 N -0.412149 13 C 0.244652 14 C -0.001403 15 C -0.076394 16 C 0.181168 17 C -0.068764 18 C -0.021167 21 C -0.060314 Electronic spatial extent (au): = 5674.7951 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5357 Y= -3.5594 Z= 0.5962 Tot= 5.0523 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.5054 YY= -104.4475 ZZ= -102.0790 XY= 3.2964 XZ= 4.8908 YZ= 2.2645 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.1719 YY= -7.7702 ZZ= -5.4017 XY= 3.2964 XZ= 4.8908 YZ= 2.2645 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -104.4103 YYY= -20.0154 ZZZ= -10.4475 XYY= -30.4397 XXY= -49.4724 XXZ= -9.0304 XZZ= -14.4713 YZZ= -6.1308 YYZ= 1.4961 XYZ= 9.7666 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5060.0042 YYYY= -1233.1802 ZZZZ= -631.7694 XXXY= 131.8811 XXXZ= 172.3894 YYYX= -0.2595 YYYZ= 9.6166 ZZZX= 63.9507 ZZZY= -16.4524 XXYY= -1083.0294 XXZZ= -1029.1347 YYZZ= -301.3597 XXYZ= 15.0330 YYXZ= 10.3825 ZZXY= 5.8672 N-N= 1.224409404734D+03 E-N=-4.275388993010D+03 KE= 7.783947139232D+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 -0.000022611 0.000060599 -0.000062116 2 8 -0.000917609 -0.000163597 0.000036109 3 6 0.000911085 -0.000664024 0.000330140 4 6 0.000271578 0.000371407 0.000085452 5 6 -0.000679684 -0.000392055 -0.000222503 6 6 0.001498179 -0.002702806 -0.002017289 7 6 0.012747785 0.014011841 -0.002766795 8 6 0.004564157 -0.002106086 0.000798674 9 8 -0.003354629 -0.001661725 0.004408469 10 1 0.000230340 0.000103474 -0.000104648 11 6 -0.018145956 -0.005717393 0.001848130 12 7 0.002108995 -0.003144291 -0.001388847 13 6 0.000347893 0.001535620 -0.001637384 14 6 0.000191892 0.001331204 -0.000525146 15 6 -0.000610305 -0.000302669 0.000114605 16 6 0.000413552 -0.000074230 0.000499493 17 6 0.000647051 0.000929592 -0.000390140 18 6 -0.000010753 -0.000933728 -0.000477972 19 1 0.000023903 0.000029249 0.000494814 20 1 -0.000057688 -0.000022880 -0.000049345 21 6 0.000128161 0.000062747 -0.000082003 22 1 -0.000085323 -0.000033636 -0.000012142 23 1 0.000020907 -0.000086778 0.000037783 24 1 -0.000072055 -0.000101897 0.000008605 25 1 0.000077803 -0.000125439 -0.000008646 26 1 0.000177824 -0.000213315 0.000083487 27 1 0.000953517 0.000112441 0.001739524 28 1 -0.001239200 0.000047995 -0.000737012 29 1 -0.000028307 -0.000051567 0.000033077 30 1 -0.000098351 -0.000102841 -0.000046255 31 1 -0.000022360 0.000019977 -0.000023468 32 1 0.000010768 -0.000039621 0.000024490 33 1 0.000019440 0.000024430 0.000008858 ------------------------------------------------------------------- Cartesian Forces: Max 0.018145956 RMS 0.002915459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013264170 RMS 0.001949905 Search for a local minimum. Step number 1 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00617 0.00931 0.01433 0.01473 0.01614 Eigenvalues --- 0.01689 0.01742 0.01999 0.02008 0.02022 Eigenvalues --- 0.02027 0.02051 0.02078 0.02087 0.02092 Eigenvalues --- 0.02099 0.02106 0.02122 0.02129 0.02136 Eigenvalues --- 0.02143 0.02157 0.02163 0.02193 0.02269 Eigenvalues --- 0.03316 0.07031 0.07064 0.10093 0.10647 Eigenvalues --- 0.15997 0.15997 0.15997 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21997 0.22001 0.22078 0.22945 0.23455 Eigenvalues --- 0.23976 0.24833 0.24893 0.24940 0.24988 Eigenvalues --- 0.24989 0.24999 0.25000 0.25000 0.31227 Eigenvalues --- 0.33723 0.33836 0.33961 0.33967 0.34083 Eigenvalues --- 0.34115 0.34210 0.34667 0.35001 0.35006 Eigenvalues --- 0.35154 0.35294 0.35297 0.35308 0.35465 Eigenvalues --- 0.41052 0.41498 0.41546 0.41768 0.42532 Eigenvalues --- 0.44226 0.44661 0.45091 0.45284 0.45382 Eigenvalues --- 0.45937 0.46344 0.46992 0.47376 0.50021 Eigenvalues --- 0.52613 0.53696 0.73934 RFO step: Lambda=-4.65327557D-03 EMin= 6.17357966D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14682683 RMS(Int)= 0.00514675 Iteration 2 RMS(Cart)= 0.02080093 RMS(Int)= 0.00068795 Iteration 3 RMS(Cart)= 0.00031021 RMS(Int)= 0.00068395 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00068395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68251 0.00005 0.00000 0.00012 0.00012 2.68264 R2 2.06219 0.00003 0.00000 0.00008 0.00008 2.06227 R3 2.07396 -0.00004 0.00000 -0.00011 -0.00011 2.07386 R4 2.07386 -0.00001 0.00000 -0.00004 -0.00004 2.07382 R5 2.59844 0.00083 0.00000 0.00164 0.00164 2.60009 R6 2.62575 0.00018 0.00000 0.00049 0.00027 2.62603 R7 2.66923 -0.00068 0.00000 -0.00188 -0.00185 2.66737 R8 2.65008 0.00038 0.00000 0.00127 0.00102 2.65110 R9 2.04926 0.00004 0.00000 0.00010 0.00010 2.04936 R10 2.62112 0.00046 0.00000 0.00127 0.00124 2.62236 R11 2.05177 -0.00004 0.00000 -0.00012 -0.00012 2.05166 R12 2.66381 0.00076 0.00000 0.00159 0.00181 2.66562 R13 2.05425 -0.00144 0.00000 -0.00403 -0.00403 2.05022 R14 2.64675 -0.00485 0.00000 -0.01100 -0.01075 2.63600 R15 2.81100 0.00055 0.00000 0.00162 0.00162 2.81263 R16 2.56310 0.00457 0.00000 0.00843 0.00843 2.57153 R17 1.84017 -0.00008 0.00000 -0.00014 -0.00014 1.84003 R18 2.41362 -0.00150 0.00000 -0.00202 -0.00202 2.41160 R19 2.07136 0.00004 0.00000 0.00013 0.00013 2.07148 R20 2.65671 0.00271 0.00000 0.00601 0.00601 2.66272 R21 2.65140 0.00060 0.00000 0.00130 0.00130 2.65271 R22 2.65345 0.00042 0.00000 0.00098 0.00098 2.65443 R23 2.63510 -0.00037 0.00000 -0.00083 -0.00083 2.63428 R24 2.05196 -0.00017 0.00000 -0.00047 -0.00047 2.05149 R25 2.64459 0.00045 0.00000 0.00092 0.00092 2.64551 R26 2.05665 -0.00012 0.00000 -0.00032 -0.00032 2.05632 R27 2.65200 -0.00043 0.00000 -0.00094 -0.00094 2.65106 R28 2.85582 -0.00013 0.00000 -0.00042 -0.00042 2.85539 R29 2.62709 0.00079 0.00000 0.00170 0.00170 2.62879 R30 2.05674 -0.00008 0.00000 -0.00021 -0.00021 2.05652 R31 2.05200 0.00029 0.00000 0.00080 0.00080 2.05280 R32 2.07190 -0.00008 0.00000 -0.00022 -0.00022 2.07168 R33 2.06978 -0.00008 0.00000 -0.00023 -0.00023 2.06955 R34 2.07608 -0.00005 0.00000 -0.00014 -0.00014 2.07594 A1 1.85164 0.00005 0.00000 0.00034 0.00034 1.85198 A2 1.94124 -0.00004 0.00000 -0.00026 -0.00026 1.94098 A3 1.94117 -0.00001 0.00000 -0.00008 -0.00008 1.94109 A4 1.91019 0.00000 0.00000 0.00005 0.00005 1.91024 A5 1.91018 0.00002 0.00000 0.00023 0.00023 1.91041 A6 1.90846 -0.00002 0.00000 -0.00024 -0.00024 1.90821 A7 2.06406 -0.00005 0.00000 -0.00019 -0.00019 2.06387 A8 2.19998 0.00087 0.00000 0.00363 0.00363 2.20361 A9 1.97402 -0.00020 0.00000 -0.00060 -0.00060 1.97342 A10 2.10914 -0.00067 0.00000 -0.00295 -0.00298 2.10616 A11 2.08152 -0.00015 0.00000 0.00062 0.00023 2.08174 A12 2.10617 -0.00003 0.00000 -0.00078 -0.00073 2.10544 A13 2.09539 0.00019 0.00000 0.00052 0.00057 2.09596 A14 2.09567 0.00008 0.00000 0.00200 0.00190 2.09757 A15 2.08661 -0.00002 0.00000 -0.00086 -0.00082 2.08579 A16 2.10089 -0.00006 0.00000 -0.00110 -0.00106 2.09982 A17 2.11903 -0.00153 0.00000 -0.00632 -0.00596 2.11307 A18 2.09507 0.00087 0.00000 0.00386 0.00365 2.09872 A19 2.06891 0.00066 0.00000 0.00262 0.00243 2.07133 A20 2.06594 0.00132 0.00000 0.00651 0.00489 2.07083 A21 2.05852 0.01209 0.00000 0.05023 0.04742 2.10595 A22 2.15682 -0.01326 0.00000 -0.04956 -0.05194 2.10489 A23 2.09382 0.00100 0.00000 0.00283 0.00313 2.09695 A24 2.08195 0.00271 0.00000 0.01159 0.01120 2.09314 A25 2.10700 -0.00369 0.00000 -0.01352 -0.01391 2.09309 A26 1.86874 -0.00044 0.00000 -0.00266 -0.00266 1.86608 A27 2.29704 -0.00876 0.00000 -0.03860 -0.04036 2.25669 A28 1.97754 0.00629 0.00000 0.03167 0.02989 2.00742 A29 2.00844 0.00250 0.00000 0.00876 0.00702 2.01546 A30 2.17230 -0.00318 0.00000 -0.01248 -0.01248 2.15982 A31 2.13934 0.00107 0.00000 0.00453 0.00452 2.14386 A32 2.06950 -0.00078 0.00000 -0.00280 -0.00282 2.06668 A33 2.06889 -0.00027 0.00000 -0.00073 -0.00074 2.06815 A34 2.09988 0.00004 0.00000 0.00003 0.00003 2.09991 A35 2.08626 -0.00024 0.00000 -0.00134 -0.00135 2.08491 A36 2.09687 0.00020 0.00000 0.00135 0.00135 2.09822 A37 2.12114 0.00018 0.00000 0.00053 0.00053 2.12167 A38 2.07874 -0.00010 0.00000 -0.00034 -0.00034 2.07840 A39 2.08331 -0.00008 0.00000 -0.00020 -0.00020 2.08311 A40 2.05363 0.00009 0.00000 0.00025 0.00024 2.05388 A41 2.11758 -0.00001 0.00000 0.00005 0.00005 2.11762 A42 2.11158 -0.00008 0.00000 -0.00024 -0.00024 2.11135 A43 2.11884 -0.00013 0.00000 -0.00057 -0.00056 2.11828 A44 2.08349 0.00007 0.00000 0.00029 0.00029 2.08378 A45 2.08074 0.00006 0.00000 0.00025 0.00025 2.08099 A46 2.10326 0.00008 0.00000 0.00050 0.00050 2.10376 A47 2.07111 0.00008 0.00000 0.00054 0.00053 2.07164 A48 2.10870 -0.00016 0.00000 -0.00097 -0.00098 2.10772 A49 1.94712 -0.00003 0.00000 -0.00017 -0.00017 1.94696 A50 1.94478 -0.00003 0.00000 -0.00019 -0.00019 1.94459 A51 1.94732 -0.00014 0.00000 -0.00083 -0.00083 1.94649 A52 1.88219 0.00003 0.00000 0.00013 0.00013 1.88232 A53 1.86657 0.00010 0.00000 0.00061 0.00061 1.86718 A54 1.87185 0.00009 0.00000 0.00053 0.00053 1.87238 D1 3.13588 0.00002 0.00000 0.00080 0.00080 3.13667 D2 -1.07160 0.00004 0.00000 0.00092 0.00092 -1.07068 D3 1.06021 -0.00002 0.00000 0.00036 0.00036 1.06057 D4 0.01583 -0.00021 0.00000 -0.00753 -0.00730 0.00853 D5 -3.13619 0.00005 0.00000 0.00118 0.00094 -3.13526 D6 3.11696 0.00075 0.00000 0.03060 0.03040 -3.13582 D7 -0.00857 0.00014 0.00000 0.00486 0.00468 -0.00389 D8 -0.01346 0.00047 0.00000 0.02125 0.02158 0.00812 D9 -3.13899 -0.00014 0.00000 -0.00449 -0.00414 3.14006 D10 3.13609 0.00009 0.00000 0.00687 0.00667 -3.14042 D11 -0.03619 0.00097 0.00000 0.04006 0.03958 0.00339 D12 -0.01533 0.00035 0.00000 0.01512 0.01444 -0.00089 D13 3.09558 0.00123 0.00000 0.04830 0.04734 -3.14027 D14 0.00772 -0.00049 0.00000 -0.01849 -0.01809 -0.01037 D15 -3.12788 -0.00054 0.00000 -0.02507 -0.02533 3.12997 D16 3.13335 0.00012 0.00000 0.00706 0.00748 3.14082 D17 -0.00225 0.00006 0.00000 0.00049 0.00023 -0.00202 D18 0.02707 -0.00040 0.00000 -0.02101 -0.02161 0.00546 D19 -3.13508 -0.00011 0.00000 -0.01149 -0.01273 3.13538 D20 -3.12057 -0.00034 0.00000 -0.01437 -0.01430 -3.13488 D21 0.00047 -0.00005 0.00000 -0.00485 -0.00543 -0.00496 D22 -0.05503 0.00117 0.00000 0.05646 0.05684 0.00181 D23 -3.13289 -0.00089 0.00000 -0.06235 -0.06587 3.08442 D24 3.10681 0.00088 0.00000 0.04706 0.04809 -3.12829 D25 0.02895 -0.00118 0.00000 -0.07175 -0.07463 -0.04568 D26 0.04859 -0.00110 0.00000 -0.05278 -0.05267 -0.00408 D27 -3.06187 -0.00211 0.00000 -0.08690 -0.08602 3.13529 D28 3.12260 0.00211 0.00000 0.07726 0.07386 -3.08673 D29 0.01214 0.00110 0.00000 0.04314 0.04051 0.05265 D30 0.87266 -0.00152 0.00000 -0.11220 -0.11260 0.76006 D31 -2.28969 0.00104 0.00000 0.00474 0.00464 -2.28505 D32 -2.20161 -0.00433 0.00000 -0.24016 -0.24006 -2.44167 D33 0.91922 -0.00177 0.00000 -0.12321 -0.12281 0.79641 D34 0.06451 -0.00058 0.00000 -0.02042 -0.02012 0.04438 D35 -3.10801 0.00039 0.00000 0.01332 0.01301 -3.09500 D36 0.11642 0.00058 0.00000 0.04007 0.03964 0.15606 D37 -3.00411 -0.00204 0.00000 -0.07871 -0.07827 -3.08238 D38 0.91764 0.00026 0.00000 0.01293 0.01293 0.93057 D39 -2.33777 0.00049 0.00000 0.02334 0.02335 -2.31442 D40 3.04674 0.00011 0.00000 0.00657 0.00659 3.05333 D41 -0.07504 0.00007 0.00000 0.00468 0.00469 -0.07035 D42 0.01893 -0.00009 0.00000 -0.00371 -0.00371 0.01522 D43 -3.10285 -0.00013 0.00000 -0.00560 -0.00561 -3.10846 D44 -3.07370 -0.00027 0.00000 -0.00875 -0.00873 -3.08243 D45 0.08424 -0.00039 0.00000 -0.01353 -0.01352 0.07072 D46 -0.04127 0.00004 0.00000 0.00159 0.00159 -0.03968 D47 3.11667 -0.00007 0.00000 -0.00319 -0.00320 3.11347 D48 0.00803 0.00008 0.00000 0.00332 0.00332 0.01135 D49 -3.13298 -0.00003 0.00000 -0.00133 -0.00133 -3.13431 D50 3.12969 0.00011 0.00000 0.00519 0.00520 3.13489 D51 -0.01132 0.00000 0.00000 0.00054 0.00055 -0.01078 D52 -0.01267 -0.00002 0.00000 -0.00071 -0.00071 -0.01338 D53 -3.12432 -0.00006 0.00000 -0.00295 -0.00296 -3.12728 D54 3.12833 0.00009 0.00000 0.00395 0.00396 3.13229 D55 0.01668 0.00005 0.00000 0.00171 0.00171 0.01840 D56 -0.00999 -0.00003 0.00000 -0.00144 -0.00145 -0.01144 D57 -3.13478 0.00000 0.00000 0.00012 0.00012 -3.13466 D58 3.10177 0.00002 0.00000 0.00080 0.00080 3.10256 D59 -0.02302 0.00005 0.00000 0.00236 0.00236 -0.02066 D60 -2.44245 0.00002 0.00000 0.00058 0.00058 -2.44186 D61 -0.33765 0.00001 0.00000 0.00050 0.00050 -0.33715 D62 1.75411 0.00001 0.00000 0.00048 0.00048 1.75459 D63 0.73008 -0.00003 0.00000 -0.00174 -0.00174 0.72834 D64 2.83487 -0.00003 0.00000 -0.00182 -0.00182 2.83305 D65 -1.35655 -0.00003 0.00000 -0.00184 -0.00184 -1.35840 D66 0.03741 0.00002 0.00000 0.00100 0.00101 0.03842 D67 -3.12088 0.00013 0.00000 0.00590 0.00591 -3.11497 D68 -3.12096 -0.00001 0.00000 -0.00055 -0.00055 -3.12152 D69 0.00393 0.00010 0.00000 0.00435 0.00435 0.00828 Item Value Threshold Converged? Maximum Force 0.013264 0.000450 NO RMS Force 0.001950 0.000300 NO Maximum Displacement 0.692134 0.001800 NO RMS Displacement 0.162815 0.001200 NO Predicted change in Energy=-2.651130D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013626 -0.229451 -0.026618 2 8 0 -0.016691 -0.186454 1.392317 3 6 0 1.184771 -0.018163 2.041381 4 6 0 2.429762 0.126962 1.441368 5 6 0 3.566340 0.283492 2.248723 6 6 0 3.442807 0.305094 3.630738 7 6 0 2.183882 0.164871 4.251373 8 6 0 1.056219 0.000625 3.446902 9 8 0 -0.170167 -0.144400 4.018488 10 1 0 -0.805243 -0.286962 3.294301 11 6 0 2.070007 0.116636 5.734605 12 7 0 2.651275 0.836283 6.613714 13 6 0 3.416210 1.979558 6.308391 14 6 0 2.924142 3.038941 5.529869 15 6 0 3.686928 4.191329 5.347118 16 6 0 4.959520 4.325429 5.914897 17 6 0 5.441041 3.262387 6.693457 18 6 0 4.678725 2.118745 6.908192 19 1 0 5.051203 1.311905 7.532938 20 1 0 6.424267 3.339810 7.153450 21 6 0 5.774308 5.584225 5.728616 22 1 0 6.834367 5.357334 5.565408 23 1 0 5.419923 6.166815 4.871662 24 1 0 5.717804 6.235305 6.611618 25 1 0 3.283074 5.003056 4.745378 26 1 0 1.937148 2.960688 5.084613 27 1 0 1.462931 -0.707745 6.126356 28 1 0 4.321732 0.420301 4.256273 29 1 0 4.542214 0.386283 1.784153 30 1 0 2.527948 0.111006 0.361464 31 1 0 -1.052870 -0.372255 -0.327505 32 1 0 0.364095 0.709270 -0.451469 33 1 0 0.592509 -1.065834 -0.397288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419590 0.000000 3 C 2.399462 1.375906 0.000000 4 C 2.872657 2.466935 1.389633 0.000000 5 C 4.272756 3.713811 2.409535 1.402902 0.000000 6 C 5.060526 4.149732 2.780158 2.418953 1.387693 7 C 4.825530 3.624935 2.432240 2.820997 2.436364 8 C 3.641819 2.325393 1.411513 2.434081 2.795775 9 O 4.049027 2.630988 2.400155 3.670806 4.156518 10 H 3.414449 2.061421 2.366900 3.750993 4.530937 11 C 6.136203 4.827176 3.800226 4.308296 3.797134 12 N 7.234052 5.952061 4.877186 5.225454 4.494004 13 C 7.534974 6.375281 5.213213 5.300293 4.402282 14 C 7.084308 6.014234 4.953872 5.043796 4.332533 15 C 7.881272 6.965790 5.908343 5.775329 4.988566 16 C 8.987809 8.097746 6.936833 6.636208 5.631966 17 C 9.333045 8.353647 7.107717 6.817853 5.669566 18 C 8.696193 7.601694 6.360813 6.237884 5.129932 19 H 9.229039 8.101596 6.846574 6.736710 5.584387 20 H 10.282970 9.333335 8.053667 7.675047 6.447106 21 C 10.021065 9.254183 8.126888 7.703778 6.714354 22 H 10.458391 9.751168 8.557609 7.985302 6.886529 23 H 9.717450 9.056857 8.012551 7.562262 6.702916 24 H 10.895345 10.067995 8.974481 8.651852 7.686854 25 H 7.811486 7.004461 6.076768 5.951547 5.346757 26 H 6.333024 5.230204 4.324452 4.641756 4.226573 27 H 6.345713 4.987199 4.152098 4.855987 4.521385 28 H 6.128675 5.233766 3.865038 3.404304 2.149323 29 H 4.941022 4.611418 3.391484 2.155737 1.085689 30 H 2.593476 2.761582 2.154746 1.084476 2.160962 31 H 1.091308 2.016427 3.277810 3.937874 5.329545 32 H 1.097438 2.084914 2.723411 2.861624 4.210308 33 H 1.097420 2.084974 2.719465 2.859881 4.203061 6 7 8 9 10 6 C 0.000000 7 C 1.410583 0.000000 8 C 2.412944 1.394910 0.000000 9 O 3.661417 2.385671 1.360796 0.000000 10 H 4.302284 3.170963 1.889718 0.973701 0.000000 11 C 2.519197 1.488378 2.504956 2.834003 3.792761 12 N 3.131587 2.499981 3.642970 3.956953 4.922165 13 C 3.158222 3.007165 4.204028 4.755728 5.660611 14 C 3.368922 3.231535 4.130285 4.689636 5.474278 15 C 4.255395 4.435332 5.300326 5.953233 6.666989 16 C 4.866302 5.270837 6.326981 7.063244 7.834167 17 C 4.703059 5.115414 6.356561 7.088533 7.947842 18 C 3.944430 4.135281 5.439624 6.081444 6.994393 19 H 4.339098 4.506205 5.863023 6.460254 7.404078 20 H 5.523415 6.040129 7.328342 8.090381 8.961714 21 C 6.140539 6.666544 7.657883 8.430804 9.148072 22 H 6.385199 7.093333 8.159007 9.040217 9.766250 23 H 6.309411 6.846901 7.687247 8.473987 9.104505 24 H 7.016314 7.410096 8.403394 9.060527 9.802790 25 H 4.831023 4.986010 5.627543 6.240956 6.841363 26 H 3.381263 2.927756 3.495727 3.901150 4.612283 27 H 3.342733 2.190157 2.801192 2.725339 3.652699 28 H 1.084931 2.153061 3.390395 4.533495 5.264169 29 H 2.150619 3.420224 3.881447 5.242176 5.597240 30 H 3.400410 3.905468 3.420249 4.551800 4.457586 31 H 6.028067 5.633045 4.339752 4.440579 3.631263 32 H 5.128960 5.071954 4.022252 4.581998 4.048533 33 H 5.121390 5.065289 4.016237 4.574909 4.023453 11 12 13 14 15 11 C 0.000000 12 N 1.276166 0.000000 13 C 2.368960 1.409050 0.000000 14 C 3.051448 2.469996 1.403753 0.000000 15 C 4.400875 3.732717 2.426781 1.394000 0.000000 16 C 5.108398 4.241518 2.835446 2.438454 1.399945 17 C 4.709460 3.697990 2.427728 2.781841 2.398431 18 C 3.491584 2.417018 1.404663 2.413523 2.777808 19 H 3.681060 2.613587 2.149064 3.394013 3.863953 20 H 5.600139 4.560091 3.407759 3.870066 3.388355 21 C 6.604273 5.751494 4.346308 3.826410 2.538278 22 H 7.084679 6.247967 4.862632 4.545994 3.363568 23 H 6.969310 6.254177 4.859237 4.055336 2.670558 24 H 7.177303 6.209109 4.847748 4.380806 3.146626 25 H 5.131004 4.609972 3.406212 2.145228 1.088159 26 H 2.920406 2.713158 2.155893 1.085603 2.155253 27 H 1.096181 2.008408 3.327165 4.065537 5.436386 28 H 2.710709 2.919075 2.731747 3.229951 3.976628 29 H 4.668039 5.206036 4.926981 4.866739 5.282482 30 H 5.392623 6.295385 6.296542 5.953334 6.545916 31 H 6.836706 7.960012 8.338994 7.858862 8.688690 32 H 6.444288 7.427256 7.524941 6.910688 7.535885 33 H 6.417269 7.550544 7.887574 7.577393 8.379224 16 17 18 19 20 16 C 0.000000 17 C 1.402881 0.000000 18 C 2.436172 1.391098 0.000000 19 H 3.421664 2.158954 1.086295 0.000000 20 H 2.156604 1.088266 2.144311 2.478248 0.000000 21 C 1.511009 2.536319 3.821159 4.693738 2.736786 22 H 2.168414 2.757291 4.115619 4.839043 2.600089 23 H 2.165875 3.428569 4.591699 5.548738 3.769247 24 H 2.169802 2.986894 4.256020 5.053024 3.029284 25 H 2.153469 3.388475 3.865858 4.951905 4.293285 26 H 3.418570 3.867384 3.398610 4.290701 4.955609 27 H 6.132184 5.648796 4.352199 4.351224 6.484788 28 H 4.290435 3.907707 3.169358 3.473272 4.619288 29 H 5.723117 5.760306 5.410715 5.845030 6.410523 30 H 7.383395 7.649277 7.177500 7.696689 8.469802 31 H 9.858227 10.231099 9.560940 10.093694 11.209446 32 H 8.644371 9.129279 8.646806 9.278087 10.073739 33 H 9.379775 9.618753 8.955933 9.403301 10.508698 21 22 23 24 25 21 C 0.000000 22 H 1.096284 0.000000 23 H 1.095158 1.771212 0.000000 24 H 1.098540 1.764114 1.766598 0.000000 25 H 2.740577 3.661918 2.436475 3.305934 0.000000 26 H 4.692705 5.473374 4.738599 5.229552 2.469385 27 H 7.637739 8.121094 8.030667 8.157533 6.150875 28 H 5.562723 5.692229 5.882785 6.427358 4.724370 29 H 6.640441 6.653060 6.611932 7.674470 5.627511 30 H 8.324740 8.552791 8.085681 9.313787 6.612191 31 H 10.898010 11.391361 10.568246 11.732574 8.569044 32 H 9.551389 9.983573 9.147782 10.444446 7.346036 33 H 10.421182 10.759722 10.167447 11.344604 8.397474 26 27 28 29 30 26 H 0.000000 27 H 3.842852 0.000000 28 H 3.581334 3.597560 0.000000 29 H 4.930209 5.434483 2.482166 0.000000 30 H 5.547780 5.919341 4.299170 2.481348 0.000000 31 H 7.024225 6.934993 7.108129 6.028220 3.678380 32 H 6.179933 6.817855 6.157046 4.749631 2.387685 33 H 6.933409 6.591190 6.145838 4.739989 2.388846 31 32 33 31 H 0.000000 32 H 1.786855 0.000000 33 H 1.786950 1.790559 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 -5.045388 -1.499186 -0.472507 2 8 0 -4.150525 -0.413325 -0.660550 3 6 0 -2.977860 -0.403672 0.059090 4 6 0 -2.561745 -1.371484 0.965328 5 6 0 -1.334912 -1.210059 1.626354 6 6 0 -0.542779 -0.100817 1.365971 7 6 0 -0.951420 0.885256 0.443790 8 6 0 -2.175651 0.727099 -0.205839 9 8 0 -2.598654 1.666345 -1.095024 10 1 0 -3.482357 1.391945 -1.398119 11 6 0 -0.129789 2.106847 0.224913 12 7 0 1.134833 2.217675 0.094340 13 6 0 2.006857 1.119414 -0.042843 14 6 0 1.829168 0.123356 -1.015888 15 6 0 2.780382 -0.883297 -1.174247 16 6 0 3.924630 -0.943332 -0.369921 17 6 0 4.094359 0.058261 0.597590 18 6 0 3.167881 1.085127 0.747046 19 1 0 3.321489 1.869343 1.482877 20 1 0 4.977198 0.042251 1.233720 21 6 0 4.961439 -2.026254 -0.558215 22 1 0 5.337700 -2.395094 0.403151 23 1 0 4.552380 -2.880190 -1.108520 24 1 0 5.829335 -1.659516 -1.123059 25 1 0 2.625818 -1.641452 -1.939362 26 1 0 0.952806 0.152584 -1.655942 27 1 0 -0.684467 3.051562 0.263114 28 1 0 0.403481 0.028014 1.880819 29 1 0 -1.011216 -1.958434 2.343207 30 1 0 -3.179270 -2.239293 1.169433 31 1 0 -5.897901 -1.305652 -1.125745 32 1 0 -4.578468 -2.451723 -0.753627 33 1 0 -5.387963 -1.555784 0.568536 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8761798 0.2126972 0.1935267 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1224.2885286536 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.62D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93704/Gau-91857.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998518 -0.054250 -0.002589 -0.003602 Ang= -6.24 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) = -785.797859040 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0095 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 0.000122638 -0.000066602 0.000057736 2 8 -0.000158857 -0.000085732 -0.000049169 3 6 -0.001453601 0.000506785 -0.000176386 4 6 -0.000379411 -0.000616911 0.000032062 5 6 -0.000874812 -0.000094528 0.001066509 6 6 -0.000119084 0.000261073 -0.000765386 7 6 0.005741034 0.002618921 0.001214267 8 6 0.000790437 -0.002587644 -0.000983641 9 8 -0.001246528 -0.000156187 0.000467003 10 1 -0.000019904 0.000272909 -0.000084593 11 6 -0.000814069 -0.005500352 -0.002281388 12 7 0.001703019 0.000511482 0.002335414 13 6 -0.000562383 0.001264773 0.000096341 14 6 0.000160392 0.000824708 0.000710688 15 6 -0.000285519 -0.000306691 -0.000092203 16 6 0.000308063 -0.000176508 0.000154313 17 6 0.000124207 0.000491989 -0.000261650 18 6 -0.000378024 -0.000658153 -0.000072363 19 1 -0.000060830 0.000085377 0.000138504 20 1 -0.000005044 -0.000055268 -0.000009081 21 6 0.000013717 0.000087182 -0.000008838 22 1 -0.000013604 -0.000004740 0.000004453 23 1 0.000013104 0.000002133 -0.000000189 24 1 -0.000007725 0.000013206 -0.000013002 25 1 0.000000211 0.000019057 0.000017015 26 1 -0.000002035 -0.000014328 -0.000014644 27 1 -0.002319129 0.003123663 -0.000963602 28 1 -0.000265665 0.000142997 -0.000500577 29 1 0.000016128 -0.000045838 0.000105088 30 1 -0.000064874 0.000140478 -0.000033275 31 1 0.000000682 0.000017017 -0.000016776 32 1 0.000015755 0.000009845 0.000002683 33 1 0.000021712 -0.000024112 -0.000075316 ------------------------------------------------------------------- Cartesian Forces: Max 0.005741034 RMS 0.001112977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005611788 RMS 0.000952180 Search for a local minimum. Step number 2 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.68D-03 DEPred=-2.65D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 5.0454D-01 1.1364D+00 Trust test= 1.01D+00 RLast= 3.79D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00617 0.00777 0.01433 0.01473 0.01495 Eigenvalues --- 0.01638 0.01981 0.02000 0.02020 0.02022 Eigenvalues --- 0.02046 0.02052 0.02078 0.02092 0.02098 Eigenvalues --- 0.02105 0.02122 0.02129 0.02136 0.02142 Eigenvalues --- 0.02156 0.02160 0.02192 0.02262 0.02380 Eigenvalues --- 0.03654 0.07034 0.07070 0.10095 0.10645 Eigenvalues --- 0.15971 0.15997 0.15997 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16057 Eigenvalues --- 0.19022 0.21997 0.22171 0.22946 0.23498 Eigenvalues --- 0.23647 0.23981 0.24864 0.24917 0.24989 Eigenvalues --- 0.24999 0.25000 0.25000 0.27283 0.31228 Eigenvalues --- 0.33726 0.33836 0.33961 0.33967 0.34083 Eigenvalues --- 0.34208 0.34214 0.34667 0.35001 0.35006 Eigenvalues --- 0.35137 0.35294 0.35297 0.35308 0.35465 Eigenvalues --- 0.41075 0.41515 0.41554 0.41767 0.42532 Eigenvalues --- 0.44388 0.44595 0.45092 0.45285 0.45920 Eigenvalues --- 0.46033 0.46362 0.46988 0.47371 0.50021 Eigenvalues --- 0.52613 0.53496 0.74663 RFO step: Lambda=-1.81523204D-03 EMin= 6.17343534D-03 Quartic linear search produced a step of 0.13886. Iteration 1 RMS(Cart)= 0.14852359 RMS(Int)= 0.00285274 Iteration 2 RMS(Cart)= 0.00738936 RMS(Int)= 0.00044080 Iteration 3 RMS(Cart)= 0.00005167 RMS(Int)= 0.00044073 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00044073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68264 0.00003 0.00002 0.00012 0.00013 2.68277 R2 2.06227 0.00000 0.00001 0.00003 0.00004 2.06231 R3 2.07386 0.00001 -0.00001 0.00002 0.00000 2.07386 R4 2.07382 0.00006 -0.00001 0.00017 0.00016 2.07399 R5 2.60009 0.00006 0.00023 0.00051 0.00074 2.60083 R6 2.62603 -0.00055 0.00004 -0.00135 -0.00143 2.62460 R7 2.66737 -0.00075 -0.00026 -0.00230 -0.00255 2.66483 R8 2.65110 0.00075 0.00014 0.00188 0.00189 2.65299 R9 2.04936 0.00003 0.00001 0.00010 0.00012 2.04948 R10 2.62236 -0.00040 0.00017 -0.00068 -0.00051 2.62185 R11 2.05166 -0.00003 -0.00002 -0.00014 -0.00015 2.05150 R12 2.66562 -0.00093 0.00025 -0.00176 -0.00139 2.66423 R13 2.05022 -0.00049 -0.00056 -0.00249 -0.00305 2.04717 R14 2.63600 0.00197 -0.00149 0.00242 0.00104 2.63703 R15 2.81263 -0.00009 0.00023 0.00010 0.00033 2.81295 R16 2.57153 0.00129 0.00117 0.00467 0.00585 2.57738 R17 1.84003 0.00004 -0.00002 0.00004 0.00002 1.84005 R18 2.41160 0.00369 -0.00028 0.00505 0.00477 2.41637 R19 2.07148 -0.00141 0.00002 -0.00454 -0.00452 2.06696 R20 2.66272 0.00076 0.00083 0.00331 0.00414 2.66686 R21 2.65271 0.00008 0.00018 0.00050 0.00068 2.65339 R22 2.65443 -0.00022 0.00014 -0.00029 -0.00016 2.65427 R23 2.63428 -0.00024 -0.00011 -0.00078 -0.00089 2.63339 R24 2.05149 0.00001 -0.00007 -0.00008 -0.00015 2.05134 R25 2.64551 0.00017 0.00013 0.00061 0.00074 2.64625 R26 2.05632 0.00000 -0.00005 -0.00006 -0.00011 2.05621 R27 2.65106 -0.00023 -0.00013 -0.00078 -0.00091 2.65015 R28 2.85539 0.00009 -0.00006 0.00021 0.00015 2.85554 R29 2.62879 0.00040 0.00024 0.00137 0.00161 2.63040 R30 2.05652 -0.00001 -0.00003 -0.00009 -0.00012 2.05641 R31 2.05280 -0.00000 0.00011 0.00018 0.00029 2.05309 R32 2.07168 -0.00001 -0.00003 -0.00009 -0.00013 2.07155 R33 2.06955 -0.00000 -0.00003 -0.00006 -0.00010 2.06945 R34 2.07594 -0.00000 -0.00002 -0.00004 -0.00006 2.07588 A1 1.85198 0.00002 0.00005 0.00019 0.00024 1.85222 A2 1.94098 -0.00004 -0.00004 -0.00040 -0.00043 1.94055 A3 1.94109 0.00010 -0.00001 0.00068 0.00067 1.94175 A4 1.91024 -0.00002 0.00001 -0.00017 -0.00016 1.91007 A5 1.91041 -0.00002 0.00003 0.00000 0.00003 1.91044 A6 1.90821 -0.00003 -0.00003 -0.00030 -0.00034 1.90788 A7 2.06387 -0.00040 -0.00003 -0.00179 -0.00181 2.06206 A8 2.20361 0.00032 0.00050 0.00231 0.00280 2.20641 A9 1.97342 0.00088 -0.00008 0.00381 0.00370 1.97713 A10 2.10616 -0.00120 -0.00041 -0.00610 -0.00654 2.09961 A11 2.08174 0.00016 0.00003 0.00025 0.00012 2.08187 A12 2.10544 -0.00013 -0.00010 -0.00063 -0.00068 2.10476 A13 2.09596 -0.00003 0.00008 0.00037 0.00051 2.09647 A14 2.09757 0.00113 0.00026 0.00575 0.00598 2.10356 A15 2.08579 -0.00047 -0.00011 -0.00216 -0.00226 2.08352 A16 2.09982 -0.00067 -0.00015 -0.00359 -0.00373 2.09609 A17 2.11307 -0.00098 -0.00083 -0.00604 -0.00663 2.10644 A18 2.09872 0.00022 0.00051 0.00131 0.00168 2.10041 A19 2.07133 0.00076 0.00034 0.00475 0.00497 2.07631 A20 2.07083 -0.00025 0.00068 -0.00022 -0.00035 2.07047 A21 2.10595 0.00561 0.00658 0.03465 0.03956 2.14551 A22 2.10489 -0.00540 -0.00721 -0.03748 -0.04569 2.05920 A23 2.09695 0.00114 0.00043 0.00628 0.00689 2.10384 A24 2.09314 -0.00085 0.00155 -0.00139 0.00005 2.09319 A25 2.09309 -0.00030 -0.00193 -0.00489 -0.00694 2.08615 A26 1.86608 -0.00011 -0.00037 -0.00137 -0.00174 1.86433 A27 2.25669 0.00335 -0.00560 0.00905 0.00218 2.25887 A28 2.00742 -0.00205 0.00415 -0.00140 0.00148 2.00891 A29 2.01546 -0.00113 0.00097 0.00022 -0.00007 2.01538 A30 2.15982 0.00309 -0.00173 0.01067 0.00894 2.16875 A31 2.14386 0.00081 0.00063 0.00440 0.00503 2.14889 A32 2.06668 -0.00071 -0.00039 -0.00404 -0.00443 2.06225 A33 2.06815 -0.00011 -0.00010 -0.00092 -0.00104 2.06711 A34 2.09991 0.00011 0.00000 0.00051 0.00051 2.10043 A35 2.08491 -0.00006 -0.00019 -0.00059 -0.00078 2.08413 A36 2.09822 -0.00005 0.00019 0.00015 0.00033 2.09855 A37 2.12167 0.00006 0.00007 0.00032 0.00039 2.12206 A38 2.07840 -0.00001 -0.00005 -0.00009 -0.00013 2.07827 A39 2.08311 -0.00004 -0.00003 -0.00023 -0.00026 2.08285 A40 2.05388 -0.00010 0.00003 -0.00043 -0.00040 2.05348 A41 2.11762 -0.00000 0.00001 -0.00001 -0.00001 2.11762 A42 2.11135 0.00010 -0.00003 0.00039 0.00036 2.11170 A43 2.11828 0.00001 -0.00008 -0.00002 -0.00010 2.11817 A44 2.08378 0.00004 0.00004 0.00033 0.00038 2.08415 A45 2.08099 -0.00005 0.00003 -0.00033 -0.00029 2.08070 A46 2.10376 0.00003 0.00007 0.00033 0.00039 2.10415 A47 2.07164 0.00000 0.00007 0.00013 0.00021 2.07185 A48 2.10772 -0.00003 -0.00014 -0.00045 -0.00059 2.10713 A49 1.94696 -0.00002 -0.00002 -0.00015 -0.00017 1.94678 A50 1.94459 0.00001 -0.00003 0.00003 0.00001 1.94460 A51 1.94649 0.00002 -0.00012 -0.00007 -0.00019 1.94630 A52 1.88232 -0.00000 0.00002 -0.00002 -0.00001 1.88231 A53 1.86718 0.00000 0.00009 0.00019 0.00028 1.86746 A54 1.87238 -0.00001 0.00007 0.00004 0.00011 1.87249 D1 3.13667 0.00004 0.00011 0.00144 0.00156 3.13823 D2 -1.07068 0.00001 0.00013 0.00114 0.00127 -1.06941 D3 1.06057 0.00000 0.00005 0.00096 0.00101 1.06158 D4 0.00853 -0.00003 -0.00101 -0.00354 -0.00441 0.00413 D5 -3.13526 0.00013 0.00013 0.00727 0.00726 -3.12800 D6 -3.13582 0.00004 0.00422 0.00897 0.01301 -3.12281 D7 -0.00389 0.00013 0.00065 0.00811 0.00860 0.00472 D8 0.00812 -0.00014 0.00300 -0.00261 0.00059 0.00871 D9 3.14006 -0.00004 -0.00058 -0.00346 -0.00382 3.13624 D10 -3.14042 0.00009 0.00093 0.00691 0.00774 -3.13269 D11 0.00339 -0.00016 0.00550 0.00122 0.00628 0.00967 D12 -0.00089 0.00025 0.00200 0.01706 0.01862 0.01773 D13 -3.14027 -0.00001 0.00657 0.01137 0.01717 -3.12310 D14 -0.01037 0.00003 -0.00251 -0.00298 -0.00522 -0.01559 D15 3.12997 -0.00002 -0.00352 -0.00549 -0.00919 3.12078 D16 3.14082 -0.00006 0.00104 -0.00212 -0.00082 3.14000 D17 -0.00202 -0.00011 0.00003 -0.00463 -0.00479 -0.00681 D18 0.00546 -0.00005 -0.00300 -0.00587 -0.00928 -0.00382 D19 3.13538 -0.00008 -0.00177 -0.00394 -0.00657 3.12880 D20 -3.13488 -0.00001 -0.00199 -0.00334 -0.00528 -3.14016 D21 -0.00496 -0.00003 -0.00075 -0.00141 -0.00258 -0.00754 D22 0.00181 0.00016 0.00789 0.02000 0.02796 0.02977 D23 3.08442 -0.00066 -0.00915 -0.04013 -0.05155 3.03287 D24 -3.12829 0.00019 0.00668 0.01812 0.02531 -3.10298 D25 -0.04568 -0.00063 -0.01036 -0.04201 -0.05420 -0.09987 D26 -0.00408 -0.00026 -0.00731 -0.02533 -0.03249 -0.03657 D27 3.13529 -0.00001 -0.01194 -0.01964 -0.03104 3.10426 D28 -3.08673 0.00018 0.01026 0.03224 0.04015 -3.04658 D29 0.05265 0.00043 0.00563 0.03793 0.04161 0.09426 D30 0.76006 0.00039 -0.01564 -0.03595 -0.05169 0.70837 D31 -2.28505 -0.00182 0.00064 -0.14066 -0.14009 -2.42514 D32 -2.44167 -0.00027 -0.03333 -0.09594 -0.12920 -2.57087 D33 0.79641 -0.00248 -0.01705 -0.20065 -0.21760 0.57881 D34 0.04438 -0.00012 -0.00279 -0.00890 -0.01151 0.03288 D35 -3.09500 -0.00037 0.00181 -0.01459 -0.01296 -3.10796 D36 0.15606 0.00063 0.00550 -0.00188 0.00359 0.15965 D37 -3.08238 0.00281 -0.01087 0.10315 0.09232 -2.99006 D38 0.93057 0.00097 0.00180 0.06109 0.06289 0.99346 D39 -2.31442 0.00080 0.00324 0.05461 0.05785 -2.25657 D40 3.05333 -0.00003 0.00091 0.00146 0.00237 3.05570 D41 -0.07035 -0.00011 0.00065 -0.00303 -0.00238 -0.07273 D42 0.01522 0.00018 -0.00052 0.00813 0.00761 0.02283 D43 -3.10846 0.00010 -0.00078 0.00364 0.00286 -3.10560 D44 -3.08243 -0.00006 -0.00121 -0.00260 -0.00382 -3.08625 D45 0.07072 -0.00005 -0.00188 -0.00327 -0.00515 0.06557 D46 -0.03968 -0.00017 0.00022 -0.00847 -0.00824 -0.04792 D47 3.11347 -0.00016 -0.00044 -0.00913 -0.00957 3.10390 D48 0.01135 -0.00008 0.00046 -0.00287 -0.00241 0.00894 D49 -3.13431 -0.00005 -0.00018 -0.00293 -0.00311 -3.13743 D50 3.13489 0.00000 0.00072 0.00165 0.00237 3.13726 D51 -0.01078 0.00002 0.00008 0.00159 0.00166 -0.00911 D52 -0.01338 -0.00003 -0.00010 -0.00218 -0.00228 -0.01566 D53 -3.12728 0.00001 -0.00041 -0.00005 -0.00046 -3.12774 D54 3.13229 -0.00005 0.00055 -0.00212 -0.00157 3.13072 D55 0.01840 -0.00002 0.00024 0.00002 0.00025 0.01865 D56 -0.01144 0.00004 -0.00020 0.00186 0.00166 -0.00978 D57 -3.13466 0.00005 0.00002 0.00280 0.00282 -3.13184 D58 3.10256 0.00000 0.00011 -0.00028 -0.00017 3.10240 D59 -0.02066 0.00001 0.00033 0.00067 0.00100 -0.01967 D60 -2.44186 -0.00002 0.00008 -0.00226 -0.00218 -2.44404 D61 -0.33715 -0.00003 0.00007 -0.00237 -0.00230 -0.33945 D62 1.75459 -0.00003 0.00007 -0.00236 -0.00229 1.75230 D63 0.72834 0.00001 -0.00024 -0.00004 -0.00028 0.72805 D64 2.83305 0.00001 -0.00025 -0.00015 -0.00041 2.83264 D65 -1.35840 0.00001 -0.00026 -0.00014 -0.00039 -1.35879 D66 0.03842 0.00006 0.00014 0.00354 0.00368 0.04210 D67 -3.11497 0.00005 0.00082 0.00423 0.00504 -3.10993 D68 -3.12152 0.00006 -0.00008 0.00261 0.00253 -3.11899 D69 0.00828 0.00005 0.00060 0.00329 0.00389 0.01217 Item Value Threshold Converged? Maximum Force 0.005612 0.000450 NO RMS Force 0.000952 0.000300 NO Maximum Displacement 0.609813 0.001800 NO RMS Displacement 0.150897 0.001200 NO Predicted change in Energy=-1.073898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052349 -0.467324 -0.044648 2 8 0 -0.043165 -0.357511 1.370729 3 6 0 1.151839 -0.074934 1.992270 4 6 0 2.377854 0.123594 1.370616 5 6 0 3.512172 0.382510 2.156258 6 6 0 3.410101 0.458501 3.537833 7 6 0 2.166579 0.282045 4.178290 8 6 0 1.046989 -0.006381 3.396860 9 8 0 -0.156353 -0.223934 4.000873 10 1 0 -0.791828 -0.436583 3.294428 11 6 0 2.020393 0.218940 5.658300 12 7 0 2.600669 0.913047 6.561928 13 6 0 3.400472 2.046347 6.302020 14 6 0 2.934871 3.169141 5.599111 15 6 0 3.740056 4.298352 5.463164 16 6 0 5.029721 4.349279 6.006401 17 6 0 5.482804 3.226434 6.713970 18 6 0 4.677985 2.103398 6.883009 19 1 0 5.028385 1.250724 7.457928 20 1 0 6.477129 3.238707 7.155958 21 6 0 5.891264 5.583272 5.870802 22 1 0 6.937522 5.323809 5.671506 23 1 0 5.543623 6.226038 5.055170 24 1 0 5.879191 6.185950 6.789145 25 1 0 3.357013 5.158358 4.917604 26 1 0 1.936761 3.154867 5.172573 27 1 0 1.318902 -0.536655 6.023491 28 1 0 4.289352 0.646691 4.142045 29 1 0 4.474807 0.518602 1.673187 30 1 0 2.464919 0.067059 0.291058 31 1 0 -1.082382 -0.694954 -0.324309 32 1 0 0.254936 0.474151 -0.517482 33 1 0 0.606323 -1.276456 -0.385204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419660 0.000000 3 C 2.398557 1.376299 0.000000 4 C 2.873681 2.468360 1.388877 0.000000 5 C 4.274577 3.715522 2.409837 1.403904 0.000000 6 C 5.067532 4.157796 2.788021 2.423742 1.387423 7 C 4.828912 3.629655 2.436352 2.820066 2.430911 8 C 3.642113 2.327431 1.410165 2.427707 2.787015 9 O 4.054170 2.635965 2.401677 3.668955 4.150717 10 H 3.420117 2.065760 2.367329 3.749898 4.526672 11 C 6.106622 4.793103 3.778958 4.303615 3.810047 12 N 7.251949 5.962610 4.894587 5.255720 4.530147 13 C 7.649882 6.477252 5.303784 5.390868 4.468576 14 C 7.348426 6.259807 5.168416 5.240781 4.466746 15 C 8.211576 7.262083 6.153991 6.002761 5.130436 16 C 9.254312 8.329316 7.122140 6.810236 5.732523 17 C 9.484760 8.481228 7.207686 6.915183 5.722240 18 C 8.773659 7.663587 6.410785 6.292590 5.163598 19 H 9.222483 8.084617 6.830695 6.734323 5.582151 20 H 10.402762 9.429522 8.124198 7.744557 6.476560 21 C 10.340638 9.526857 8.337892 7.899608 6.819519 22 H 10.727065 9.975173 8.726816 8.144351 6.964655 23 H 10.105648 9.387781 8.268698 7.799862 6.832079 24 H 11.231649 10.356177 9.195462 8.852794 7.793993 25 H 8.239902 7.386904 6.388092 6.236082 5.518861 26 H 6.655540 5.541743 4.600222 4.882423 4.389309 27 H 6.221531 4.851342 4.061014 4.817318 4.539910 28 H 6.133498 5.240164 3.871209 3.407091 2.148756 29 H 4.941473 4.612064 3.390607 2.155178 1.085609 30 H 2.595169 2.763411 2.153709 1.084538 2.162225 31 H 1.091327 2.016679 3.277607 3.939039 5.331422 32 H 1.097439 2.084675 2.721174 2.862619 4.215076 33 H 1.097507 2.085569 2.719122 2.860309 4.201804 6 7 8 9 10 6 C 0.000000 7 C 1.409848 0.000000 8 C 2.412527 1.395458 0.000000 9 O 3.660562 2.384009 1.363889 0.000000 10 H 4.303096 3.170144 1.891247 0.973712 0.000000 11 C 2.546578 1.488551 2.472327 2.771538 3.731782 12 N 3.163375 2.503663 3.643751 3.931016 4.899703 13 C 3.187801 3.024150 4.265270 4.806292 5.725900 14 C 3.438354 3.308222 4.300924 4.860348 5.674601 15 C 4.308158 4.500828 5.482057 6.145841 6.903695 16 C 4.884174 5.299242 6.453188 7.199429 8.009352 17 C 4.695253 5.108469 6.413328 7.146049 8.030067 18 C 3.937438 4.115822 5.457887 6.090484 7.017712 19 H 4.314349 4.459182 5.824440 6.403698 7.352321 20 H 5.497912 6.015746 7.358521 8.120807 9.014262 21 C 6.153226 6.696334 7.799462 8.590340 9.356286 22 H 6.377027 7.100069 8.263372 9.159231 9.928518 23 H 6.333933 6.892344 7.862109 8.671989 9.361019 24 H 7.033570 7.446888 8.555860 9.235196 10.028634 25 H 4.898494 5.073672 5.858618 6.492549 7.151990 26 H 3.480445 3.048692 3.733408 4.143706 4.885810 27 H 3.397344 2.189427 2.693384 2.522926 3.451519 28 H 1.083314 2.154170 3.390387 4.532351 5.264061 29 H 2.148049 3.414589 3.872544 5.236136 5.592696 30 H 3.404136 3.904587 3.414956 4.551755 4.458732 31 H 6.035644 5.637701 4.342286 4.448212 3.639565 32 H 5.138180 5.073614 4.022478 4.590427 4.056576 33 H 5.124595 5.068412 4.013886 4.574620 4.024910 11 12 13 14 15 11 C 0.000000 12 N 1.278689 0.000000 13 C 2.378740 1.411243 0.000000 14 C 3.089249 2.475615 1.404113 0.000000 15 C 4.431356 3.737081 2.427041 1.393528 0.000000 16 C 5.122199 4.244596 2.836431 2.438649 1.400334 17 C 4.706140 3.698863 2.428666 2.781754 2.398061 18 C 3.480501 2.415631 1.404579 2.413017 2.777318 19 H 3.653936 2.609722 2.149242 3.393867 3.863537 20 H 5.587885 4.559442 3.408336 3.869910 3.388211 21 C 6.618523 5.754709 4.347394 3.826500 2.538678 22 H 7.087878 6.249477 4.863129 4.546322 3.364336 23 H 6.990146 6.257729 4.859789 4.055376 2.671196 24 H 7.195438 6.213199 4.849501 4.380221 3.145974 25 H 5.170399 4.615032 3.406334 2.144677 1.088102 26 H 2.977010 2.719713 2.155671 1.085524 2.154965 27 H 1.093790 2.008600 3.329025 4.065019 5.436290 28 H 2.762278 2.962842 2.722983 3.212541 3.921953 29 H 4.689891 5.250501 4.991422 4.980927 5.402804 30 H 5.387761 6.329133 6.397226 6.165970 6.802977 31 H 6.801032 7.973129 8.456887 8.133662 9.037912 32 H 6.428240 7.470819 7.672796 7.201231 7.908141 33 H 6.384337 7.552084 7.972907 7.810089 8.666151 16 17 18 19 20 16 C 0.000000 17 C 1.402397 0.000000 18 C 2.436420 1.391948 0.000000 19 H 3.421692 2.159492 1.086447 0.000000 20 H 2.156349 1.088203 2.144841 2.478330 0.000000 21 C 1.511086 2.536228 3.821797 4.694093 2.737125 22 H 2.168310 2.757156 4.116344 4.840055 2.600617 23 H 2.165909 3.428256 4.592002 5.549097 3.769469 24 H 2.169711 2.986889 4.256634 5.052485 3.029575 25 H 2.153610 3.387956 3.865302 4.951397 4.293065 26 H 3.418815 3.867228 3.397866 4.290309 4.955380 27 H 6.135374 5.654704 4.357991 4.360343 6.491774 28 H 4.211073 3.833302 3.128245 3.450523 4.537465 29 H 5.810229 5.810155 5.449321 5.857105 6.439646 30 H 7.588199 7.768081 7.245561 7.703016 8.560609 31 H 10.142977 10.393090 9.641475 10.084163 11.339060 32 H 8.965280 9.338071 8.774114 9.327168 10.258662 33 H 9.595206 9.718763 8.990482 9.351791 10.569872 21 22 23 24 25 21 C 0.000000 22 H 1.096218 0.000000 23 H 1.095106 1.771113 0.000000 24 H 1.098508 1.764218 1.766602 0.000000 25 H 2.740723 3.662756 2.437238 3.304541 0.000000 26 H 4.692843 5.473651 4.738706 5.229104 2.469029 27 H 7.640897 8.126365 8.032430 8.159404 6.148988 28 H 5.470334 5.588156 5.791037 6.341775 4.671819 29 H 6.728833 6.718745 6.719747 7.762998 5.770879 30 H 8.561658 8.751389 8.373064 9.556318 6.937008 31 H 11.243988 11.683072 10.988306 12.100065 9.024807 32 H 9.933855 10.318901 9.597336 10.846367 7.816958 33 H 10.682887 10.969563 10.500572 11.617311 8.780257 26 27 28 29 30 26 H 0.000000 27 H 3.838378 0.000000 28 H 3.589934 3.709949 0.000000 29 H 5.063326 5.477084 2.479125 0.000000 30 H 5.800232 5.876956 4.300538 2.480690 0.000000 31 H 7.358808 6.788651 7.113639 6.028687 3.680039 32 H 6.510875 6.703588 6.165832 4.754821 2.388197 33 H 7.231568 6.490489 6.144850 4.735439 2.390972 31 32 33 31 H 0.000000 32 H 1.786769 0.000000 33 H 1.787058 1.790418 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 -5.196333 -1.356324 -0.480852 2 8 0 -4.263104 -0.295116 -0.616337 3 6 0 -3.053015 -0.408261 0.029482 4 6 0 -2.633752 -1.474746 0.814216 5 6 0 -1.370411 -1.423382 1.424360 6 6 0 -0.539268 -0.329109 1.232758 7 6 0 -0.944616 0.748680 0.419288 8 6 0 -2.213466 0.708773 -0.160135 9 8 0 -2.641335 1.761401 -0.914519 10 1 0 -3.549758 1.554431 -1.197440 11 6 0 -0.155186 2.003624 0.286238 12 7 0 1.110166 2.160623 0.189905 13 6 0 2.029964 1.105989 0.007355 14 6 0 1.960426 0.204633 -1.067008 15 6 0 2.956927 -0.752390 -1.248708 16 6 0 4.043757 -0.855211 -0.371688 17 6 0 4.109077 0.054769 0.693389 18 6 0 3.136482 1.034841 0.869560 19 1 0 3.212686 1.753042 1.681192 20 1 0 4.946223 0.006503 1.386961 21 6 0 5.130336 -1.883590 -0.584206 22 1 0 5.453027 -2.329962 0.363589 23 1 0 4.791723 -2.693706 -1.238662 24 1 0 6.020621 -1.438790 -1.049250 25 1 0 2.884409 -1.438045 -2.090483 26 1 0 1.129504 0.267523 -1.762692 27 1 0 -0.745546 2.924362 0.276557 28 1 0 0.430133 -0.287153 1.714496 29 1 0 -1.049112 -2.247446 2.053830 30 1 0 -3.277513 -2.334025 0.967297 31 1 0 -6.073641 -1.064291 -1.060542 32 1 0 -4.790603 -2.294640 -0.879998 33 1 0 -5.483344 -1.502213 0.568369 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9255278 0.2042235 0.1866648 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1219.0721059962 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.63D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93704/Gau-91857.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999264 -0.038204 0.002709 -0.002063 Ang= -4.40 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) = -785.798717499 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0095 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 0.000076009 -0.000017779 -0.000126232 2 8 0.000518498 0.000217178 0.000260992 3 6 -0.001857834 -0.000009715 0.000089701 4 6 0.000358622 -0.000490326 0.000001128 5 6 -0.000303224 0.000316059 0.000319876 6 6 -0.001308913 0.001786150 -0.000275014 7 6 0.002031687 -0.004456699 0.004365513 8 6 -0.002190039 -0.001313847 -0.001285996 9 8 0.000008857 0.000490017 -0.001726594 10 1 -0.000085965 0.000023897 -0.000050005 11 6 0.000818009 0.005057405 -0.001845764 12 7 -0.000846214 0.002084780 0.000803514 13 6 0.001259569 -0.002955891 0.000834454 14 6 -0.000848689 -0.001250481 0.000087344 15 6 0.000499377 -0.000056808 0.000175070 16 6 -0.000126942 0.000182407 -0.000139574 17 6 -0.000385800 -0.000210277 0.000247267 18 6 0.000819626 0.000440615 -0.000156732 19 1 0.000058757 0.000076582 -0.000173764 20 1 0.000058299 -0.000039847 0.000017493 21 6 -0.000052483 -0.000011730 0.000026148 22 1 0.000047379 0.000013727 -0.000000949 23 1 0.000008178 0.000039372 -0.000031332 24 1 0.000030280 0.000064364 -0.000012184 25 1 -0.000071023 0.000008446 0.000005578 26 1 -0.000238228 -0.000151526 -0.000234496 27 1 0.001011317 -0.000352618 -0.001283246 28 1 0.000501780 0.000341418 0.000131044 29 1 0.000052706 0.000025836 -0.000068684 30 1 0.000166802 0.000154812 0.000025569 31 1 0.000018794 0.000013049 0.000012236 32 1 -0.000020659 0.000001044 -0.000015874 33 1 -0.000008534 -0.000019615 0.000023515 ------------------------------------------------------------------- Cartesian Forces: Max 0.005057405 RMS 0.001089781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004335409 RMS 0.000773353 Search for a local minimum. Step number 3 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -8.58D-04 DEPred=-1.07D-03 R= 7.99D-01 TightC=F SS= 1.41D+00 RLast= 3.48D-01 DXNew= 8.4853D-01 1.0428D+00 Trust test= 7.99D-01 RLast= 3.48D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00518 0.00617 0.01433 0.01473 0.01611 Eigenvalues --- 0.01880 0.01994 0.02015 0.02021 0.02024 Eigenvalues --- 0.02048 0.02077 0.02090 0.02098 0.02103 Eigenvalues --- 0.02121 0.02129 0.02136 0.02141 0.02149 Eigenvalues --- 0.02158 0.02190 0.02211 0.02262 0.02379 Eigenvalues --- 0.04786 0.07035 0.07071 0.10094 0.10643 Eigenvalues --- 0.15971 0.15997 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16067 Eigenvalues --- 0.20083 0.21997 0.22180 0.22962 0.23253 Eigenvalues --- 0.23489 0.23980 0.24889 0.24933 0.24988 Eigenvalues --- 0.24999 0.25000 0.25801 0.27535 0.31228 Eigenvalues --- 0.33836 0.33961 0.33966 0.33999 0.34084 Eigenvalues --- 0.34108 0.34210 0.34667 0.35001 0.35006 Eigenvalues --- 0.35170 0.35294 0.35305 0.35311 0.35465 Eigenvalues --- 0.41102 0.41547 0.41654 0.41774 0.42532 Eigenvalues --- 0.44305 0.44965 0.45106 0.45324 0.45819 Eigenvalues --- 0.46152 0.46406 0.46998 0.47463 0.50049 Eigenvalues --- 0.52613 0.53603 0.74376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.76777814D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.60184 -0.60184 Iteration 1 RMS(Cart)= 0.15645330 RMS(Int)= 0.00414069 Iteration 2 RMS(Cart)= 0.00956313 RMS(Int)= 0.00019791 Iteration 3 RMS(Cart)= 0.00003816 RMS(Int)= 0.00019755 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68277 0.00011 0.00008 0.00020 0.00028 2.68305 R2 2.06231 -0.00002 0.00002 -0.00007 -0.00005 2.06226 R3 2.07386 0.00000 0.00000 0.00001 0.00001 2.07387 R4 2.07399 0.00000 0.00010 -0.00001 0.00009 2.07408 R5 2.60083 -0.00062 0.00045 -0.00130 -0.00085 2.59998 R6 2.62460 0.00025 -0.00086 0.00071 -0.00020 2.62439 R7 2.66483 -0.00031 -0.00153 0.00002 -0.00150 2.66332 R8 2.65299 -0.00016 0.00114 -0.00074 0.00034 2.65333 R9 2.04948 -0.00002 0.00007 -0.00007 -0.00000 2.04948 R10 2.62185 -0.00030 -0.00031 -0.00073 -0.00104 2.62081 R11 2.05150 0.00008 -0.00009 0.00023 0.00014 2.05164 R12 2.66423 -0.00052 -0.00084 -0.00104 -0.00183 2.66240 R13 2.04717 0.00054 -0.00184 0.00203 0.00019 2.04736 R14 2.63703 0.00434 0.00062 0.00907 0.00975 2.64679 R15 2.81295 -0.00200 0.00020 -0.00536 -0.00516 2.80779 R16 2.57738 -0.00080 0.00352 -0.00266 0.00086 2.57824 R17 1.84005 0.00009 0.00001 0.00015 0.00017 1.84021 R18 2.41637 0.00016 0.00287 -0.00031 0.00256 2.41893 R19 2.06696 -0.00083 -0.00272 -0.00156 -0.00428 2.06269 R20 2.66686 -0.00261 0.00249 -0.00610 -0.00361 2.66325 R21 2.65339 -0.00083 0.00041 -0.00181 -0.00140 2.65199 R22 2.65427 0.00044 -0.00009 0.00082 0.00072 2.65499 R23 2.63339 0.00023 -0.00054 0.00058 0.00004 2.63343 R24 2.05134 0.00031 -0.00009 0.00083 0.00074 2.05209 R25 2.64625 -0.00009 0.00044 -0.00034 0.00010 2.64635 R26 2.05621 0.00003 -0.00006 0.00011 0.00004 2.05626 R27 2.65015 0.00021 -0.00055 0.00062 0.00007 2.65021 R28 2.85554 0.00011 0.00009 0.00031 0.00040 2.85594 R29 2.63040 -0.00026 0.00097 -0.00079 0.00017 2.63057 R30 2.05641 0.00006 -0.00007 0.00018 0.00011 2.05651 R31 2.05309 -0.00013 0.00017 -0.00042 -0.00025 2.05284 R32 2.07155 0.00004 -0.00008 0.00014 0.00006 2.07162 R33 2.06945 0.00004 -0.00006 0.00014 0.00008 2.06953 R34 2.07588 0.00002 -0.00004 0.00008 0.00005 2.07593 A1 1.85222 -0.00002 0.00014 -0.00019 -0.00005 1.85217 A2 1.94055 0.00004 -0.00026 0.00032 0.00006 1.94061 A3 1.94175 -0.00004 0.00040 -0.00027 0.00013 1.94189 A4 1.91007 -0.00001 -0.00010 -0.00008 -0.00018 1.90990 A5 1.91044 0.00000 0.00002 -0.00005 -0.00003 1.91042 A6 1.90788 0.00002 -0.00020 0.00025 0.00005 1.90792 A7 2.06206 -0.00014 -0.00109 -0.00023 -0.00133 2.06073 A8 2.20641 -0.00014 0.00169 -0.00118 0.00050 2.20691 A9 1.97713 0.00035 0.00223 0.00069 0.00291 1.98004 A10 2.09961 -0.00020 -0.00394 0.00052 -0.00344 2.09617 A11 2.08187 0.00028 0.00007 0.00072 0.00069 2.08256 A12 2.10476 0.00006 -0.00041 0.00096 0.00055 2.10532 A13 2.09647 -0.00034 0.00031 -0.00147 -0.00116 2.09531 A14 2.10356 0.00052 0.00360 0.00029 0.00387 2.10743 A15 2.08352 -0.00030 -0.00136 -0.00043 -0.00179 2.08173 A16 2.09609 -0.00023 -0.00225 0.00016 -0.00208 2.09401 A17 2.10644 0.00040 -0.00399 0.00210 -0.00180 2.10464 A18 2.10041 -0.00039 0.00101 -0.00191 -0.00095 2.09946 A19 2.07631 -0.00001 0.00299 -0.00018 0.00276 2.07907 A20 2.07047 -0.00094 -0.00021 -0.00166 -0.00225 2.06822 A21 2.14551 -0.00114 0.02381 -0.01039 0.01267 2.15818 A22 2.05920 0.00219 -0.02750 0.01927 -0.00872 2.05048 A23 2.10384 -0.00004 0.00415 -0.00100 0.00320 2.10705 A24 2.09319 -0.00195 0.00003 -0.00772 -0.00777 2.08542 A25 2.08615 0.00199 -0.00418 0.00873 0.00448 2.09063 A26 1.86433 0.00005 -0.00105 0.00066 -0.00038 1.86395 A27 2.25887 0.00238 0.00131 0.01192 0.01259 2.27146 A28 2.00891 -0.00233 0.00089 -0.01324 -0.01299 1.99591 A29 2.01538 -0.00006 -0.00004 0.00088 0.00019 2.01557 A30 2.16875 -0.00167 0.00538 -0.00621 -0.00084 2.16792 A31 2.14889 -0.00267 0.00302 -0.01035 -0.00732 2.14156 A32 2.06225 0.00226 -0.00267 0.00884 0.00618 2.06842 A33 2.06711 0.00041 -0.00062 0.00174 0.00111 2.06822 A34 2.10043 -0.00026 0.00031 -0.00113 -0.00083 2.09960 A35 2.08413 0.00004 -0.00047 0.00022 -0.00025 2.08388 A36 2.09855 0.00022 0.00020 0.00091 0.00111 2.09967 A37 2.12206 0.00016 0.00023 0.00056 0.00079 2.12285 A38 2.07827 -0.00014 -0.00008 -0.00059 -0.00067 2.07759 A39 2.08285 -0.00002 -0.00016 0.00004 -0.00011 2.08273 A40 2.05348 -0.00008 -0.00024 -0.00018 -0.00042 2.05306 A41 2.11762 -0.00002 -0.00000 -0.00008 -0.00008 2.11754 A42 2.11170 0.00010 0.00022 0.00030 0.00052 2.11222 A43 2.11817 0.00001 -0.00006 0.00024 0.00017 2.11835 A44 2.08415 0.00003 0.00023 0.00006 0.00028 2.08444 A45 2.08070 -0.00004 -0.00018 -0.00025 -0.00042 2.08027 A46 2.10415 -0.00024 0.00024 -0.00093 -0.00069 2.10346 A47 2.07185 0.00018 0.00012 0.00068 0.00081 2.07266 A48 2.10713 0.00006 -0.00035 0.00026 -0.00009 2.10704 A49 1.94678 0.00001 -0.00010 0.00010 -0.00001 1.94678 A50 1.94460 0.00001 0.00000 0.00005 0.00006 1.94465 A51 1.94630 0.00009 -0.00011 0.00060 0.00048 1.94678 A52 1.88231 -0.00003 -0.00000 -0.00021 -0.00022 1.88209 A53 1.86746 -0.00004 0.00017 -0.00027 -0.00011 1.86735 A54 1.87249 -0.00005 0.00007 -0.00031 -0.00024 1.87225 D1 3.13823 -0.00000 0.00094 0.00004 0.00098 3.13921 D2 -1.06941 -0.00001 0.00076 0.00001 0.00077 -1.06864 D3 1.06158 0.00003 0.00060 0.00036 0.00097 1.06255 D4 0.00413 0.00008 -0.00265 0.00476 0.00216 0.00629 D5 -3.12800 0.00006 0.00437 0.00105 0.00536 -3.12264 D6 -3.12281 -0.00035 0.00783 -0.01799 -0.01022 -3.13303 D7 0.00472 0.00001 0.00518 -0.00073 0.00440 0.00911 D8 0.00871 -0.00032 0.00036 -0.01404 -0.01358 -0.00486 D9 3.13624 0.00004 -0.00230 0.00322 0.00105 3.13728 D10 -3.13269 -0.00001 0.00466 -0.00330 0.00131 -3.13137 D11 0.00967 -0.00030 0.00378 -0.01711 -0.01349 -0.00382 D12 0.01773 -0.00003 0.01121 -0.00675 0.00426 0.02199 D13 -3.12310 -0.00032 0.01033 -0.02056 -0.01054 -3.13364 D14 -0.01559 0.00024 -0.00314 0.01297 0.00996 -0.00564 D15 3.12078 0.00031 -0.00553 0.01636 0.01076 3.13154 D16 3.14000 -0.00011 -0.00050 -0.00423 -0.00459 3.13541 D17 -0.00681 -0.00005 -0.00289 -0.00084 -0.00379 -0.01060 D18 -0.00382 0.00014 -0.00558 0.00881 0.00307 -0.00075 D19 3.12880 0.00022 -0.00396 0.00999 0.00566 3.13446 D20 -3.14016 0.00007 -0.00318 0.00540 0.00225 -3.13790 D21 -0.00754 0.00015 -0.00155 0.00657 0.00485 -0.00269 D22 0.02977 -0.00050 0.01683 -0.02922 -0.01237 0.01740 D23 3.03287 0.00060 -0.03103 0.03446 0.00247 3.03533 D24 -3.10298 -0.00058 0.01523 -0.03037 -0.01492 -3.11789 D25 -0.09987 0.00053 -0.03262 0.03331 -0.00008 -0.09996 D26 -0.03657 0.00045 -0.01956 0.02814 0.00864 -0.02793 D27 3.10426 0.00073 -0.01868 0.04188 0.02348 3.12774 D28 -3.04658 -0.00036 0.02416 -0.03009 -0.00696 -3.05354 D29 0.09426 -0.00007 0.02504 -0.01634 0.00788 0.10214 D30 0.70837 -0.00220 -0.03111 -0.13822 -0.16934 0.53903 D31 -2.42514 -0.00082 -0.08431 -0.06812 -0.15249 -2.57763 D32 -2.57087 -0.00133 -0.07776 -0.07648 -0.15418 -2.72505 D33 0.57881 0.00005 -0.13096 -0.00638 -0.13733 0.44148 D34 0.03288 0.00010 -0.00693 0.00698 0.00011 0.03299 D35 -3.10796 -0.00018 -0.00780 -0.00668 -0.01455 -3.12251 D36 0.15965 -0.00110 0.00216 -0.01615 -0.01395 0.14569 D37 -2.99006 -0.00250 0.05556 -0.08652 -0.03100 -3.02106 D38 0.99346 -0.00034 0.03785 -0.02445 0.01340 1.00686 D39 -2.25657 -0.00024 0.03481 -0.02172 0.01310 -2.24348 D40 3.05570 0.00008 0.00143 -0.00248 -0.00106 3.05464 D41 -0.07273 0.00003 -0.00143 -0.00282 -0.00426 -0.07699 D42 0.02283 -0.00012 0.00458 -0.00563 -0.00105 0.02178 D43 -3.10560 -0.00017 0.00172 -0.00598 -0.00425 -3.10985 D44 -3.08625 0.00027 -0.00230 0.00639 0.00409 -3.08217 D45 0.06557 0.00019 -0.00310 0.00439 0.00129 0.06685 D46 -0.04792 0.00016 -0.00496 0.00820 0.00324 -0.04468 D47 3.10390 0.00007 -0.00576 0.00619 0.00044 3.10434 D48 0.00894 0.00003 -0.00145 0.00022 -0.00123 0.00771 D49 -3.13743 0.00003 -0.00187 0.00159 -0.00029 -3.13772 D50 3.13726 0.00008 0.00143 0.00056 0.00199 3.13924 D51 -0.00911 0.00008 0.00100 0.00193 0.00293 -0.00619 D52 -0.01566 0.00004 -0.00137 0.00271 0.00134 -0.01433 D53 -3.12774 0.00000 -0.00027 0.00075 0.00047 -3.12726 D54 3.13072 0.00004 -0.00095 0.00134 0.00039 3.13111 D55 0.01865 0.00000 0.00015 -0.00062 -0.00047 0.01818 D56 -0.00978 -0.00001 0.00100 -0.00014 0.00086 -0.00892 D57 -3.13184 -0.00005 0.00170 -0.00312 -0.00142 -3.13326 D58 3.10240 0.00002 -0.00010 0.00181 0.00171 3.10411 D59 -0.01967 -0.00002 0.00060 -0.00117 -0.00057 -0.02024 D60 -2.44404 0.00002 -0.00131 0.00019 -0.00113 -2.44517 D61 -0.33945 0.00000 -0.00139 0.00002 -0.00137 -0.34082 D62 1.75230 0.00001 -0.00138 0.00007 -0.00131 1.75099 D63 0.72805 -0.00002 -0.00017 -0.00183 -0.00200 0.72605 D64 2.83264 -0.00003 -0.00024 -0.00200 -0.00225 2.83040 D65 -1.35879 -0.00003 -0.00024 -0.00195 -0.00219 -1.36098 D66 0.04210 -0.00011 0.00222 -0.00543 -0.00322 0.03888 D67 -3.10993 -0.00002 0.00304 -0.00339 -0.00036 -3.11028 D68 -3.11899 -0.00006 0.00152 -0.00246 -0.00093 -3.11992 D69 0.01217 0.00003 0.00234 -0.00041 0.00193 0.01410 Item Value Threshold Converged? Maximum Force 0.004335 0.000450 NO RMS Force 0.000773 0.000300 NO Maximum Displacement 0.720059 0.001800 NO RMS Displacement 0.160157 0.001200 NO Predicted change in Energy=-5.342570D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030681 -0.680299 -0.058373 2 8 0 -0.035815 -0.551140 1.355537 3 6 0 1.116951 -0.119912 1.970464 4 6 0 2.309790 0.216891 1.344064 5 6 0 3.402177 0.631443 2.122708 6 6 0 3.298410 0.713280 3.503271 7 6 0 2.092580 0.382365 4.152436 8 6 0 1.011417 -0.050163 3.374144 9 8 0 -0.163494 -0.392883 3.977105 10 1 0 -0.769767 -0.678015 3.270410 11 6 0 1.942882 0.319435 5.629354 12 7 0 2.537744 0.983081 6.548172 13 6 0 3.389143 2.080286 6.308420 14 6 0 2.970835 3.227733 5.617165 15 6 0 3.820864 4.325540 5.497778 16 6 0 5.108803 4.320345 6.047569 17 6 0 5.514292 3.172297 6.743545 18 6 0 4.666128 2.078828 6.894271 19 1 0 4.980491 1.206429 7.460110 20 1 0 6.506503 3.139825 7.189387 21 6 0 6.018255 5.521616 5.929810 22 1 0 7.054915 5.223962 5.733577 23 1 0 5.700721 6.185702 5.118936 24 1 0 6.024186 6.115211 6.854138 25 1 0 3.474167 5.205999 4.960553 26 1 0 1.975360 3.255930 5.184209 27 1 0 1.226426 -0.426678 5.977835 28 1 0 4.148041 1.027729 4.097438 29 1 0 4.337215 0.885526 1.632964 30 1 0 2.401642 0.162467 0.264795 31 1 0 -1.026341 -1.031771 -0.334176 32 1 0 0.163424 0.284464 -0.544113 33 1 0 0.719289 -1.410439 -0.388621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419807 0.000000 3 C 2.397348 1.375849 0.000000 4 C 2.872210 2.468171 1.388769 0.000000 5 C 4.273441 3.715755 2.410388 1.404082 0.000000 6 C 5.070525 4.162760 2.793290 2.426097 1.386874 7 C 4.834088 3.636501 2.442363 2.821616 2.428350 8 C 3.642145 2.328615 1.409369 2.424524 2.783238 9 O 4.047880 2.629442 2.395967 3.663586 4.147534 10 H 3.409847 2.054634 2.358187 3.741035 4.520732 11 C 6.102841 4.789431 3.776594 4.302191 3.810966 12 N 7.280802 5.995039 4.918400 5.265145 4.522790 13 C 7.736413 6.571590 5.368574 5.411291 4.429391 14 C 7.516219 6.440597 5.286023 5.268922 4.374700 15 C 8.412113 7.470886 6.286106 6.034706 5.021230 16 C 9.418242 8.497860 7.230045 6.840743 5.650231 17 C 9.584119 8.584772 7.277194 6.939572 5.680591 18 C 8.832444 7.726744 6.455617 6.310621 5.143959 19 H 9.230340 8.094330 6.842685 6.746691 5.595494 20 H 10.481324 9.510991 8.179872 7.766836 6.449811 21 C 10.531463 9.718749 8.457306 7.932331 6.726937 22 H 10.890944 10.138909 8.830482 8.176477 6.890000 23 H 10.334190 9.615407 8.407413 7.834205 6.716434 24 H 11.429050 10.554546 9.317080 8.885259 7.702796 25 H 8.492472 7.645964 6.546940 6.271041 5.383782 26 H 6.855856 5.761712 4.739338 4.908595 4.277443 27 H 6.170936 4.793159 4.020585 4.802050 4.551430 28 H 6.135948 5.245522 3.876675 3.408474 2.147771 29 H 4.938719 4.611330 3.390415 2.154295 1.085681 30 H 2.594395 2.764082 2.153944 1.084537 2.161677 31 H 1.091301 2.016750 3.276668 3.937692 5.330509 32 H 1.097446 2.084851 2.719528 2.859487 4.209732 33 H 1.097553 2.085825 2.718249 2.860086 4.204038 6 7 8 9 10 6 C 0.000000 7 C 1.408882 0.000000 8 C 2.414510 1.400618 0.000000 9 O 3.665091 2.391991 1.364344 0.000000 10 H 4.305809 3.177327 1.891448 0.973799 0.000000 11 C 2.552019 1.485818 2.467833 2.770225 3.730682 12 N 3.150052 2.509697 3.670384 3.974965 4.943945 13 C 3.121827 3.035174 4.336170 4.916587 5.842454 14 C 3.301261 3.318566 4.428889 5.061884 5.895272 15 C 4.159260 4.510603 5.616902 6.360115 7.146371 16 C 4.770943 5.310068 6.560268 7.368749 8.200842 17 C 4.632092 5.119149 6.481744 7.252652 8.147207 18 C 3.903108 4.125384 5.502800 6.159908 7.090946 19 H 4.327721 4.467641 5.833325 6.414803 7.360040 20 H 5.455954 6.025726 7.411348 8.202904 9.103757 21 C 6.033717 6.706853 7.914832 8.775441 9.570009 22 H 6.279478 7.110966 8.361051 9.313408 10.105749 23 H 6.191032 6.901560 7.994991 8.886539 9.612226 24 H 6.916576 7.458032 8.674678 9.429739 10.254210 25 H 4.726424 5.082252 6.017398 6.748869 7.449106 26 H 3.322812 3.055432 3.890472 4.398367 5.164714 27 H 3.422877 2.176431 2.639544 2.436378 3.373145 28 H 1.083414 2.155097 3.394616 4.541140 5.270520 29 H 2.146353 3.411642 3.868870 5.233135 5.586337 30 H 3.405190 3.906102 3.412622 4.546381 4.449491 31 H 6.039427 5.644213 4.343691 4.442953 3.630980 32 H 5.137445 5.078268 4.022911 4.583349 4.043241 33 H 5.129217 5.071614 4.011744 4.568839 4.017741 11 12 13 14 15 11 C 0.000000 12 N 1.280044 0.000000 13 C 2.377688 1.409333 0.000000 14 C 3.084644 2.468360 1.403371 0.000000 15 C 4.426399 3.731187 2.425838 1.393551 0.000000 16 C 5.119106 4.242438 2.836043 2.439253 1.400388 17 C 4.704808 3.700092 2.428597 2.782262 2.397834 18 C 3.480165 2.418774 1.404961 2.413504 2.777118 19 H 3.655884 2.616969 2.149977 3.394235 3.863203 20 H 5.587033 4.562209 3.408322 3.870472 3.388233 21 C 6.615257 5.752793 4.347220 3.827063 2.538853 22 H 7.085063 6.249277 4.863232 4.547328 3.364796 23 H 6.985340 6.254151 4.859291 4.055872 2.671626 24 H 7.193619 6.211896 4.849935 4.380706 3.145991 25 H 5.164363 4.607653 3.405005 2.144300 1.088126 26 H 2.970221 2.709707 2.155173 1.085917 2.155986 27 H 1.091527 2.008049 3.327386 4.065435 5.435544 28 H 2.776900 2.932771 2.563639 2.921540 3.597715 29 H 4.693018 5.235158 4.917945 4.819417 5.199721 30 H 5.386427 6.338198 6.417055 6.194166 6.835896 31 H 6.797480 8.008061 8.561862 8.339019 9.284819 32 H 6.424904 7.511722 7.783795 7.382800 8.137052 33 H 6.380099 7.560080 8.010221 7.915273 8.784697 16 17 18 19 20 16 C 0.000000 17 C 1.402433 0.000000 18 C 2.436651 1.392040 0.000000 19 H 3.421726 2.159409 1.086314 0.000000 20 H 2.156604 1.088261 2.144711 2.477907 0.000000 21 C 1.511297 2.536817 3.822462 4.694636 2.738220 22 H 2.168517 2.757332 4.116476 4.839909 2.600724 23 H 2.166168 3.428516 4.592234 5.549143 3.770069 24 H 2.170258 2.988806 4.258910 5.054962 3.032811 25 H 2.153607 3.387790 3.865131 4.951097 4.293232 26 H 3.420064 3.868148 3.398546 4.290803 4.956357 27 H 6.132858 5.650197 4.353041 4.353984 6.485909 28 H 3.945554 3.669836 3.032408 3.468785 4.425318 29 H 5.646421 5.721265 5.404952 5.871321 6.376638 30 H 7.619524 7.792424 7.262940 7.714459 8.582804 31 H 10.344651 10.514191 9.712388 10.091703 11.434595 32 H 9.175805 9.491119 8.878268 9.387318 10.401671 33 H 9.671311 9.739678 8.988495 9.306364 10.565176 21 22 23 24 25 21 C 0.000000 22 H 1.096253 0.000000 23 H 1.095150 1.771036 0.000000 24 H 1.098532 1.764195 1.766501 0.000000 25 H 2.740704 3.663283 2.437714 3.303775 0.000000 26 H 4.694065 5.475110 4.739846 5.230405 2.469659 27 H 7.638463 8.121617 8.029981 8.159823 6.149329 28 H 5.200990 5.360525 5.482605 6.082909 4.319376 29 H 6.540803 6.559188 6.488684 7.579982 5.521249 30 H 8.596090 8.785172 8.409873 9.590486 6.974071 31 H 11.480885 11.885222 11.273052 12.347515 9.338014 32 H 10.179316 10.549914 9.877064 11.094154 8.092211 33 H 10.772882 11.028904 10.623051 11.714730 8.943169 26 27 28 29 30 26 H 0.000000 27 H 3.840878 0.000000 28 H 3.296436 3.766567 0.000000 29 H 4.879396 5.502434 2.475811 0.000000 30 H 5.826822 5.862341 4.299738 2.478133 0.000000 31 H 7.605732 6.729233 7.117231 6.026060 3.679135 32 H 6.702716 6.646164 6.162274 4.745679 2.383030 33 H 7.376255 6.461944 6.150263 4.737895 2.394013 31 32 33 31 H 0.000000 32 H 1.786641 0.000000 33 H 1.787059 1.790491 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 -5.295465 -1.300783 -0.354364 2 8 0 -4.367894 -0.232781 -0.476163 3 6 0 -3.101626 -0.414070 0.030457 4 6 0 -2.619001 -1.556176 0.656034 5 6 0 -1.296808 -1.574956 1.128157 6 6 0 -0.471698 -0.471514 0.969951 7 6 0 -0.944570 0.691457 0.330545 8 6 0 -2.270224 0.713829 -0.120978 9 8 0 -2.760233 1.832497 -0.729178 10 1 0 -3.691445 1.649247 -0.947234 11 6 0 -0.167698 1.954708 0.239312 12 7 0 1.096961 2.143329 0.179549 13 6 0 2.045216 1.112861 0.020897 14 6 0 2.028782 0.228513 -1.068648 15 6 0 3.049675 -0.706040 -1.231042 16 6 0 4.109480 -0.801631 -0.320679 17 6 0 4.121189 0.092054 0.760065 18 6 0 3.122799 1.048804 0.920133 19 1 0 3.157668 1.754693 1.745108 20 1 0 4.935302 0.048746 1.480936 21 6 0 5.222698 -1.805443 -0.513365 22 1 0 5.524233 -2.259634 0.437717 23 1 0 4.921076 -2.612276 -1.189678 24 1 0 6.118329 -1.336911 -0.943593 25 1 0 3.018373 -1.379352 -2.085261 26 1 0 1.218261 0.285309 -1.789096 27 1 0 -0.777745 2.859823 0.245647 28 1 0 0.545273 -0.491671 1.342977 29 1 0 -0.923253 -2.464807 1.625474 30 1 0 -3.252638 -2.427493 0.780656 31 1 0 -6.222439 -0.950694 -0.811633 32 1 0 -4.942422 -2.195073 -0.883509 33 1 0 -5.478767 -1.550621 0.698539 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9779923 0.2006439 0.1813979 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1217.9451629809 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.63D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93704/Gau-91857.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999822 -0.018560 -0.000761 -0.003227 Ang= -2.16 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) = -785.799232116 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -V/T= 2.0095 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 -0.000067268 -0.000018199 -0.000241426 2 8 0.000478532 0.000287424 0.000237103 3 6 -0.000027186 -0.000557063 -0.000038900 4 6 0.000149488 0.000402431 -0.000234568 5 6 0.000283554 0.000135414 -0.000216814 6 6 -0.000248181 0.000631239 -0.001281688 7 6 -0.000644782 -0.004033677 0.003967044 8 6 -0.002361752 0.000147556 0.000382576 9 8 0.000834581 0.000267746 -0.001403134 10 1 0.000081522 -0.000173941 -0.000025622 11 6 0.001768696 0.003855161 -0.001940875 12 7 0.000000354 0.000557832 0.000028122 13 6 0.000063219 -0.001611630 0.001649973 14 6 -0.000426020 0.000534784 0.000382535 15 6 -0.000045529 0.000120690 -0.000055216 16 6 0.000078751 0.000151322 -0.000068384 17 6 -0.000209695 -0.000112411 -0.000071278 18 6 0.000135627 0.000235291 0.000014794 19 1 0.000036572 -0.000028887 -0.000224272 20 1 0.000002186 -0.000009335 0.000029933 21 6 -0.000046416 -0.000067175 0.000023073 22 1 0.000026952 0.000007958 0.000014949 23 1 -0.000008007 0.000010740 -0.000014194 24 1 0.000003299 0.000022288 -0.000009842 25 1 -0.000003423 0.000067544 -0.000010886 26 1 0.000027046 0.000004263 -0.000013696 27 1 -0.000135780 -0.000268088 -0.000226502 28 1 0.000065073 -0.000556334 -0.000697417 29 1 0.000039892 -0.000027321 -0.000118341 30 1 0.000190858 0.000016043 0.000015128 31 1 0.000011192 0.000005293 0.000025549 32 1 -0.000032326 -0.000017167 0.000015053 33 1 -0.000021028 0.000020208 0.000107225 ------------------------------------------------------------------- Cartesian Forces: Max 0.004033677 RMS 0.000861347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005053080 RMS 0.000745036 Search for a local minimum. Step number 4 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -5.15D-04 DEPred=-5.34D-04 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 1.4270D+00 9.4625D-01 Trust test= 9.63D-01 RLast= 3.15D-01 DXMaxT set to 9.46D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00485 0.00618 0.01433 0.01473 0.01686 Eigenvalues --- 0.01823 0.01984 0.02016 0.02021 0.02028 Eigenvalues --- 0.02048 0.02079 0.02083 0.02097 0.02098 Eigenvalues --- 0.02122 0.02126 0.02134 0.02138 0.02153 Eigenvalues --- 0.02157 0.02161 0.02193 0.02262 0.02535 Eigenvalues --- 0.05238 0.07035 0.07067 0.10093 0.10643 Eigenvalues --- 0.15841 0.15992 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16063 Eigenvalues --- 0.19894 0.21592 0.22005 0.22240 0.22977 Eigenvalues --- 0.23653 0.23985 0.24441 0.24917 0.24974 Eigenvalues --- 0.24989 0.24999 0.25077 0.31217 0.31606 Eigenvalues --- 0.33836 0.33961 0.33966 0.34054 0.34083 Eigenvalues --- 0.34209 0.34285 0.34667 0.35001 0.35006 Eigenvalues --- 0.35275 0.35293 0.35308 0.35465 0.35576 Eigenvalues --- 0.40952 0.41293 0.41597 0.41806 0.42531 Eigenvalues --- 0.44456 0.44790 0.45138 0.45310 0.45614 Eigenvalues --- 0.46173 0.46396 0.47010 0.47374 0.50007 Eigenvalues --- 0.52613 0.53602 0.74525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.97266580D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.46292 -0.64280 0.17988 Iteration 1 RMS(Cart)= 0.08845838 RMS(Int)= 0.00135224 Iteration 2 RMS(Cart)= 0.00337138 RMS(Int)= 0.00008704 Iteration 3 RMS(Cart)= 0.00000472 RMS(Int)= 0.00008703 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68305 0.00009 0.00010 0.00023 0.00033 2.68338 R2 2.06226 -0.00002 -0.00003 -0.00005 -0.00007 2.06219 R3 2.07387 -0.00003 0.00001 -0.00008 -0.00007 2.07380 R4 2.07408 -0.00006 0.00001 -0.00015 -0.00014 2.07393 R5 2.59998 -0.00046 -0.00053 -0.00077 -0.00130 2.59868 R6 2.62439 0.00010 0.00016 0.00006 0.00021 2.62460 R7 2.66332 0.00050 -0.00024 0.00087 0.00063 2.66395 R8 2.65333 -0.00073 -0.00018 -0.00148 -0.00167 2.65166 R9 2.04948 0.00000 -0.00002 0.00001 -0.00001 2.04947 R10 2.62081 0.00001 -0.00039 -0.00011 -0.00050 2.62031 R11 2.05164 0.00008 0.00009 0.00020 0.00029 2.05193 R12 2.66240 0.00161 -0.00059 0.00335 0.00276 2.66516 R13 2.04736 -0.00049 0.00064 -0.00164 -0.00100 2.04635 R14 2.64679 0.00185 0.00433 0.00396 0.00830 2.65508 R15 2.80779 -0.00076 -0.00245 -0.00222 -0.00466 2.80312 R16 2.57824 -0.00144 -0.00065 -0.00176 -0.00241 2.57583 R17 1.84021 0.00002 0.00007 0.00004 0.00011 1.84032 R18 2.41893 0.00097 0.00033 0.00156 0.00188 2.42082 R19 2.06269 0.00020 -0.00117 0.00008 -0.00108 2.06160 R20 2.66325 -0.00103 -0.00242 -0.00177 -0.00418 2.65907 R21 2.65199 0.00056 -0.00077 0.00123 0.00046 2.65244 R22 2.65499 -0.00008 0.00036 -0.00009 0.00028 2.65527 R23 2.63343 0.00007 0.00018 0.00008 0.00026 2.63369 R24 2.05209 -0.00002 0.00037 -0.00005 0.00032 2.05241 R25 2.64635 -0.00003 -0.00009 0.00000 -0.00009 2.64626 R26 2.05626 0.00006 0.00004 0.00014 0.00018 2.05644 R27 2.65021 0.00014 0.00020 0.00014 0.00033 2.65055 R28 2.85594 -0.00004 0.00016 -0.00010 0.00006 2.85600 R29 2.63057 -0.00003 -0.00021 0.00010 -0.00011 2.63046 R30 2.05651 0.00001 0.00007 0.00003 0.00010 2.05661 R31 2.05284 -0.00008 -0.00017 -0.00018 -0.00035 2.05249 R32 2.07162 0.00002 0.00005 0.00004 0.00009 2.07171 R33 2.06953 0.00002 0.00006 0.00004 0.00010 2.06963 R34 2.07593 0.00000 0.00003 0.00000 0.00003 2.07596 A1 1.85217 -0.00002 -0.00007 -0.00008 -0.00015 1.85202 A2 1.94061 0.00003 0.00011 0.00018 0.00029 1.94089 A3 1.94189 -0.00014 -0.00006 -0.00076 -0.00082 1.94107 A4 1.90990 0.00001 -0.00005 0.00008 0.00003 1.90992 A5 1.91042 0.00005 -0.00002 0.00021 0.00019 1.91061 A6 1.90792 0.00007 0.00008 0.00037 0.00045 1.90838 A7 2.06073 0.00025 -0.00029 0.00075 0.00046 2.06120 A8 2.20691 -0.00033 -0.00027 -0.00085 -0.00113 2.20578 A9 1.98004 -0.00043 0.00068 -0.00124 -0.00056 1.97948 A10 2.09617 0.00077 -0.00041 0.00215 0.00173 2.09791 A11 2.08256 -0.00018 0.00030 -0.00129 -0.00102 2.08154 A12 2.10532 0.00028 0.00038 0.00172 0.00208 2.10740 A13 2.09531 -0.00010 -0.00063 -0.00043 -0.00107 2.09424 A14 2.10743 -0.00005 0.00072 -0.00026 0.00045 2.10788 A15 2.08173 -0.00007 -0.00042 -0.00038 -0.00080 2.08094 A16 2.09401 0.00012 -0.00029 0.00063 0.00034 2.09435 A17 2.10464 0.00121 0.00036 0.00415 0.00451 2.10915 A18 2.09946 -0.00118 -0.00074 -0.00553 -0.00628 2.09317 A19 2.07907 -0.00003 0.00039 0.00135 0.00172 2.08079 A20 2.06822 -0.00170 -0.00098 -0.00561 -0.00663 2.06159 A21 2.15818 0.00061 -0.00125 0.00724 0.00600 2.16418 A22 2.05048 0.00113 0.00418 -0.00090 0.00320 2.05368 A23 2.10705 -0.00005 0.00024 0.00090 0.00114 2.10819 A24 2.08542 -0.00117 -0.00360 -0.00436 -0.00798 2.07744 A25 2.09063 0.00122 0.00332 0.00352 0.00682 2.09745 A26 1.86395 -0.00008 0.00014 -0.00071 -0.00058 1.86337 A27 2.27146 0.00505 0.00543 0.02015 0.02525 2.29670 A28 1.99591 -0.00286 -0.00628 -0.01206 -0.01868 1.97724 A29 2.01557 -0.00220 0.00010 -0.00877 -0.00901 2.00657 A30 2.16792 0.00400 -0.00199 0.01485 0.01286 2.18078 A31 2.14156 -0.00069 -0.00429 -0.00274 -0.00704 2.13452 A32 2.06842 0.00084 0.00366 0.00262 0.00625 2.07468 A33 2.06822 -0.00017 0.00070 -0.00084 -0.00015 2.06808 A34 2.09960 0.00015 -0.00048 0.00079 0.00031 2.09991 A35 2.08388 -0.00006 0.00002 -0.00043 -0.00040 2.08348 A36 2.09967 -0.00009 0.00045 -0.00036 0.00010 2.09976 A37 2.12285 -0.00012 0.00030 -0.00039 -0.00010 2.12275 A38 2.07759 0.00009 -0.00029 0.00034 0.00005 2.07765 A39 2.08273 0.00003 -0.00001 0.00006 0.00005 2.08279 A40 2.05306 -0.00004 -0.00012 -0.00029 -0.00042 2.05264 A41 2.11754 0.00000 -0.00004 0.00006 0.00003 2.11757 A42 2.11222 0.00003 0.00018 0.00021 0.00039 2.11261 A43 2.11835 0.00021 0.00010 0.00073 0.00083 2.11918 A44 2.08444 -0.00009 0.00006 -0.00022 -0.00016 2.08428 A45 2.08027 -0.00012 -0.00014 -0.00051 -0.00066 2.07962 A46 2.10346 -0.00003 -0.00039 -0.00011 -0.00050 2.10296 A47 2.07266 -0.00001 0.00034 -0.00002 0.00032 2.07298 A48 2.10704 0.00004 0.00006 0.00011 0.00017 2.10721 A49 1.94678 0.00002 0.00003 0.00012 0.00015 1.94693 A50 1.94465 -0.00001 0.00002 -0.00009 -0.00006 1.94459 A51 1.94678 0.00002 0.00026 0.00010 0.00036 1.94714 A52 1.88209 0.00000 -0.00010 0.00002 -0.00008 1.88201 A53 1.86735 -0.00002 -0.00010 -0.00006 -0.00016 1.86720 A54 1.87225 -0.00001 -0.00013 -0.00011 -0.00024 1.87201 D1 3.13921 -0.00003 0.00017 -0.00086 -0.00069 3.13852 D2 -1.06864 -0.00001 0.00013 -0.00072 -0.00059 -1.06923 D3 1.06255 -0.00000 0.00027 -0.00065 -0.00039 1.06216 D4 0.00629 0.00009 0.00179 0.00333 0.00510 0.01139 D5 -3.12264 -0.00005 0.00117 -0.00146 -0.00026 -3.12290 D6 -3.13303 -0.00002 -0.00707 0.00065 -0.00639 -3.13942 D7 0.00911 -0.00010 0.00049 -0.00371 -0.00317 0.00594 D8 -0.00486 0.00011 -0.00639 0.00570 -0.00072 -0.00558 D9 3.13728 0.00003 0.00117 0.00135 0.00250 3.13978 D10 -3.13137 -0.00003 -0.00078 -0.00054 -0.00131 -3.13269 D11 -0.00382 0.00007 -0.00737 0.00433 -0.00293 -0.00675 D12 0.02199 -0.00014 -0.00138 -0.00497 -0.00628 0.01571 D13 -3.13364 -0.00005 -0.00797 -0.00010 -0.00790 -3.14154 D14 -0.00564 -0.00006 0.00555 -0.00312 0.00239 -0.00324 D15 3.13154 -0.00009 0.00663 -0.00536 0.00132 3.13286 D16 3.13541 0.00002 -0.00198 0.00121 -0.00080 3.13461 D17 -0.01060 -0.00001 -0.00089 -0.00103 -0.00187 -0.01247 D18 -0.00075 0.00003 0.00309 -0.00029 0.00289 0.00213 D19 3.13446 -0.00014 0.00380 -0.00747 -0.00349 3.13098 D20 -3.13790 0.00006 0.00199 0.00197 0.00397 -3.13393 D21 -0.00269 -0.00011 0.00271 -0.00521 -0.00240 -0.00509 D22 0.01740 -0.00008 -0.01076 0.00100 -0.00971 0.00768 D23 3.03533 0.00036 0.01041 0.00799 0.01878 3.05411 D24 -3.11789 0.00009 -0.01146 0.00812 -0.00336 -3.12125 D25 -0.09996 0.00053 0.00971 0.01512 0.02514 -0.07482 D26 -0.02793 0.00015 0.00985 0.00165 0.01142 -0.01651 D27 3.12774 0.00008 0.01645 -0.00316 0.01318 3.14092 D28 -3.05354 -0.00024 -0.01045 -0.00552 -0.01551 -3.06904 D29 0.10214 -0.00031 -0.00384 -0.01034 -0.01375 0.08839 D30 0.53903 -0.00017 -0.06909 -0.02097 -0.09007 0.44896 D31 -2.57763 0.00043 -0.04539 0.01459 -0.03095 -2.60858 D32 -2.72505 0.00007 -0.04813 -0.01436 -0.06234 -2.78739 D33 0.44148 0.00068 -0.02443 0.02120 -0.00323 0.43825 D34 0.03299 0.00012 0.00212 0.00297 0.00506 0.03805 D35 -3.12251 0.00021 -0.00440 0.00777 0.00340 -3.11911 D36 0.14569 0.00161 -0.00710 0.05474 0.04775 0.19344 D37 -3.02106 0.00100 -0.03096 0.01882 -0.01225 -3.03331 D38 1.00686 0.00117 -0.00511 0.06831 0.06321 1.07006 D39 -2.24348 0.00092 -0.00434 0.05782 0.05348 -2.19000 D40 3.05464 -0.00012 -0.00092 -0.00674 -0.00762 3.04702 D41 -0.07699 -0.00012 -0.00154 -0.00710 -0.00862 -0.08560 D42 0.02178 0.00007 -0.00186 0.00355 0.00169 0.02347 D43 -3.10985 0.00007 -0.00248 0.00318 0.00069 -3.10916 D44 -3.08217 0.00019 0.00258 0.00616 0.00877 -3.07339 D45 0.06685 0.00028 0.00152 0.00988 0.01143 0.07829 D46 -0.04468 -0.00008 0.00298 -0.00402 -0.00104 -0.04572 D47 3.10434 0.00001 0.00192 -0.00029 0.00162 3.10596 D48 0.00771 -0.00002 -0.00014 -0.00120 -0.00133 0.00638 D49 -3.13772 -0.00001 0.00043 -0.00061 -0.00019 -3.13790 D50 3.13924 -0.00002 0.00049 -0.00083 -0.00032 3.13892 D51 -0.00619 -0.00000 0.00106 -0.00024 0.00082 -0.00537 D52 -0.01433 -0.00002 0.00103 -0.00074 0.00029 -0.01404 D53 -3.12726 -0.00000 0.00030 0.00002 0.00032 -3.12695 D54 3.13111 -0.00003 0.00047 -0.00133 -0.00086 3.13025 D55 0.01818 -0.00001 -0.00026 -0.00057 -0.00083 0.01735 D56 -0.00892 -0.00000 0.00010 0.00026 0.00035 -0.00857 D57 -3.13326 0.00002 -0.00116 0.00075 -0.00041 -3.13367 D58 3.10411 -0.00002 0.00082 -0.00050 0.00032 3.10442 D59 -0.02024 0.00000 -0.00044 -0.00001 -0.00045 -0.02068 D60 -2.44517 -0.00002 -0.00013 -0.00195 -0.00208 -2.44725 D61 -0.34082 -0.00001 -0.00022 -0.00190 -0.00212 -0.34295 D62 1.75099 -0.00002 -0.00020 -0.00203 -0.00223 1.74876 D63 0.72605 -0.00000 -0.00088 -0.00116 -0.00204 0.72401 D64 2.83040 0.00000 -0.00097 -0.00111 -0.00208 2.82832 D65 -1.36098 -0.00001 -0.00094 -0.00124 -0.00218 -1.36316 D66 0.03888 0.00006 -0.00215 0.00218 0.00003 0.03892 D67 -3.11028 -0.00004 -0.00107 -0.00162 -0.00268 -3.11296 D68 -3.11992 0.00004 -0.00089 0.00169 0.00080 -3.11912 D69 0.01410 -0.00005 0.00019 -0.00211 -0.00191 0.01219 Item Value Threshold Converged? Maximum Force 0.005053 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.317917 0.001800 NO RMS Displacement 0.090203 0.001200 NO Predicted change in Energy=-3.064472D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032743 -0.799499 -0.072739 2 8 0 -0.043218 -0.633108 1.337422 3 6 0 1.100038 -0.167085 1.943109 4 6 0 2.286461 0.177844 1.308749 5 6 0 3.366914 0.636979 2.077372 6 6 0 3.259348 0.752014 3.455009 7 6 0 2.063030 0.408272 4.118126 8 6 0 0.988682 -0.062162 3.344484 9 8 0 -0.186747 -0.407098 3.942265 10 1 0 -0.779182 -0.721722 3.236270 11 6 0 1.904537 0.401902 5.592970 12 7 0 2.514057 1.047330 6.516535 13 6 0 3.387848 2.129180 6.301887 14 6 0 2.968728 3.322384 5.693009 15 6 0 3.837261 4.408535 5.601943 16 6 0 5.144281 4.347394 6.100859 17 6 0 5.550066 3.153941 6.715938 18 6 0 4.685330 2.069987 6.837952 19 1 0 5.002660 1.160517 7.339794 20 1 0 6.557346 3.076764 7.120730 21 6 0 6.074409 5.535527 6.015312 22 1 0 7.096958 5.229270 5.765355 23 1 0 5.742468 6.249251 5.253813 24 1 0 6.125957 6.077446 6.969503 25 1 0 3.489534 5.324743 5.128787 26 1 0 1.958404 3.394141 5.300986 27 1 0 1.185195 -0.338311 5.946260 28 1 0 4.105004 1.098486 4.035922 29 1 0 4.296892 0.898719 1.581715 30 1 0 2.382382 0.098948 0.231352 31 1 0 -1.021631 -1.175177 -0.340731 32 1 0 0.145955 0.155087 -0.583752 33 1 0 0.730330 -1.525414 -0.381325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419983 0.000000 3 C 2.397245 1.375161 0.000000 4 C 2.870961 2.466956 1.388881 0.000000 5 C 4.271313 3.713441 2.408999 1.403198 0.000000 6 C 5.068537 4.160490 2.791631 2.425410 1.386611 7 C 4.838835 3.640475 2.447261 2.827652 2.432509 8 C 3.642032 2.327895 1.409703 2.426119 2.783947 9 O 4.037073 2.618566 2.389570 3.659825 4.146858 10 H 3.393046 2.038410 2.347627 3.731316 4.514335 11 C 6.107101 4.793191 3.780536 4.307043 3.814871 12 N 7.301747 6.015541 4.938672 5.284774 4.538934 13 C 7.804708 6.636894 5.431930 5.472860 4.480361 14 C 7.696922 6.609756 5.452536 5.438323 4.521370 15 C 8.619894 7.659139 6.466510 6.223764 5.183480 16 C 9.560617 8.625884 7.350055 6.965386 5.754534 17 C 9.637614 8.634524 7.322013 6.981831 5.711178 18 C 8.846006 7.740912 6.466707 6.317188 5.143429 19 H 9.172927 8.044031 6.790964 6.687068 5.535598 20 H 10.497652 9.527709 8.192224 7.773244 6.447237 21 C 10.700198 9.867121 8.593427 8.074965 6.843513 22 H 11.011905 10.244812 8.927109 8.277628 6.971627 23 H 10.555099 9.807097 8.583840 8.023061 6.872455 24 H 11.610992 10.714970 9.461431 9.032783 7.819460 25 H 8.773178 7.896251 6.783688 6.521553 5.594757 26 H 7.101282 5.994586 4.969353 5.137134 4.469623 27 H 6.158280 4.778838 4.007716 4.794341 4.547459 28 H 6.132242 5.242906 3.874450 3.404725 2.143289 29 H 4.936285 4.608983 3.389163 2.153138 1.085837 30 H 2.594708 2.764567 2.155294 1.084532 2.160224 31 H 1.091262 2.016762 3.276225 3.936359 5.328269 32 H 1.097407 2.085173 2.720128 2.857244 4.205755 33 H 1.097479 2.085349 2.717487 2.859892 4.203892 6 7 8 9 10 6 C 0.000000 7 C 1.410340 0.000000 8 C 2.414750 1.405009 0.000000 9 O 3.668313 2.399426 1.363068 0.000000 10 H 4.304586 3.183193 1.889993 0.973857 0.000000 11 C 2.555184 1.483350 2.471807 2.784380 3.744184 12 N 3.164744 2.522734 3.690480 4.004568 4.973440 13 C 3.165093 3.079852 4.393656 4.977776 5.906758 14 C 3.420513 3.434035 4.570701 5.189524 6.036322 15 C 4.279422 4.620792 5.761740 6.491339 7.295717 16 C 4.845643 5.379780 6.656635 7.462210 8.305975 17 C 4.652989 5.142641 6.520448 7.299677 8.196843 18 C 3.900613 4.127374 5.515032 6.185312 7.115240 19 H 4.277565 4.425657 5.793915 6.397699 7.335627 20 H 5.451492 6.027882 7.424480 8.229381 9.129193 21 C 6.112424 6.780799 8.020727 8.877746 9.687515 22 H 6.333307 7.162111 8.436285 9.388538 10.190395 23 H 6.294538 6.996078 8.128835 9.010146 9.756888 24 H 6.994951 7.535069 8.787897 9.542730 10.384924 25 H 4.874872 5.218050 6.201350 6.912082 7.639587 26 H 3.475762 3.213335 4.088311 4.571346 5.357028 27 H 3.420123 2.161030 2.623759 2.429599 3.368950 28 H 1.082884 2.157038 3.396564 4.549140 5.273317 29 H 2.146451 3.415268 3.869742 5.232625 5.579418 30 H 3.404046 3.912119 3.414667 4.541738 4.438301 31 H 6.037258 5.648348 4.342922 4.430692 3.613770 32 H 5.134309 5.083987 4.023484 4.572917 4.027063 33 H 5.128359 5.075459 4.011173 4.559067 4.001443 11 12 13 14 15 11 C 0.000000 12 N 1.281041 0.000000 13 C 2.384590 1.407119 0.000000 14 C 3.109940 2.461867 1.403613 0.000000 15 C 4.448439 3.726264 2.426387 1.393688 0.000000 16 C 5.130381 4.240435 2.836537 2.439266 1.400342 17 C 4.703686 3.700665 2.428325 2.781737 2.397644 18 C 3.473514 2.421479 1.405108 2.413734 2.777723 19 H 3.636654 2.623682 2.150157 3.394472 3.863664 20 H 5.580105 4.564191 3.407952 3.869999 3.388095 21 C 6.627241 5.750760 4.347750 3.827157 2.538861 22 H 7.091857 6.249470 4.863735 4.547937 3.365403 23 H 7.002588 6.251167 4.859803 4.056240 2.671937 24 H 7.206042 6.209112 4.850954 4.380399 3.145412 25 H 5.192500 4.601485 3.405603 2.144535 1.088223 26 H 3.006934 2.700709 2.155282 1.086088 2.156310 27 H 1.090954 2.002770 3.326660 4.079928 5.448353 28 H 2.784184 2.947400 2.590606 2.997129 3.671584 29 H 4.696846 5.249098 4.961897 4.953878 5.356519 30 H 5.391388 6.357695 6.479522 6.368991 7.037930 31 H 6.801356 8.028868 8.630565 8.518042 9.492209 32 H 6.426929 7.537777 7.862502 7.576117 8.365427 33 H 6.386354 7.575036 8.067453 8.087590 8.981329 16 17 18 19 20 16 C 0.000000 17 C 1.402610 0.000000 18 C 2.437319 1.391981 0.000000 19 H 3.422163 2.159303 1.086130 0.000000 20 H 2.156708 1.088313 2.144296 2.477305 0.000000 21 C 1.511329 2.537275 3.823120 4.695063 2.738740 22 H 2.168690 2.757440 4.116732 4.839390 2.600289 23 H 2.166189 3.428670 4.592743 5.549221 3.770156 24 H 2.170555 2.990456 4.260568 5.057183 3.035302 25 H 2.153677 3.387806 3.865826 4.951655 4.293334 26 H 3.420278 3.867793 3.398790 4.291073 4.956053 27 H 6.136293 5.642723 4.341193 4.331450 6.473185 28 H 3.987414 3.673634 3.021914 3.424208 4.409490 29 H 5.747529 5.746018 5.399146 5.807075 6.366649 30 H 7.754256 7.836904 7.268819 7.650015 8.588436 31 H 10.488629 10.570007 9.728000 10.036832 11.453964 32 H 9.340381 9.564675 8.908112 9.347783 10.440362 33 H 9.797528 9.772276 8.982589 9.224028 10.555330 21 22 23 24 25 21 C 0.000000 22 H 1.096303 0.000000 23 H 1.095202 1.771067 0.000000 24 H 1.098551 1.764148 1.766401 0.000000 25 H 2.740791 3.664402 2.438455 3.302351 0.000000 26 H 4.694390 5.476137 4.740572 5.229969 2.470068 27 H 7.642719 8.122784 8.040161 8.162113 6.168340 28 H 5.242507 5.385732 5.540301 6.122107 4.408448 29 H 6.657052 6.640548 6.648473 7.693695 5.729157 30 H 8.754522 8.897900 8.622153 9.754972 7.247040 31 H 11.652751 12.008860 11.496699 12.535074 9.618482 32 H 10.375131 10.694621 10.126053 11.308687 8.398688 33 H 10.923966 11.132897 10.831516 11.872276 9.214076 26 27 28 29 30 26 H 0.000000 27 H 3.865931 0.000000 28 H 3.387966 3.773467 0.000000 29 H 5.052587 5.501104 2.469790 0.000000 30 H 6.061291 5.855307 4.294328 2.475573 0.000000 31 H 7.847818 6.715406 7.113861 6.023581 3.679399 32 H 6.957484 6.630574 6.156741 4.740518 2.380998 33 H 7.615698 6.454026 6.146979 4.738176 2.396498 31 32 33 31 H 0.000000 32 H 1.786595 0.000000 33 H 1.787088 1.790686 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 -5.363657 -1.250776 -0.353868 2 8 0 -4.421765 -0.192979 -0.455133 3 6 0 -3.149882 -0.410552 0.020306 4 6 0 -2.672972 -1.583788 0.590449 5 6 0 -1.341585 -1.641043 1.029876 6 6 0 -0.502889 -0.544858 0.897001 7 6 0 -0.967275 0.655154 0.319613 8 6 0 -2.304634 0.710372 -0.107554 9 8 0 -2.797522 1.849634 -0.670668 10 1 0 -3.735296 1.680616 -0.871690 11 6 0 -0.166718 1.901374 0.239807 12 7 0 1.098777 2.099338 0.219874 13 6 0 2.069301 1.094440 0.051804 14 6 0 2.137149 0.303359 -1.105657 15 6 0 3.181985 -0.602669 -1.278273 16 6 0 4.184278 -0.760190 -0.313104 17 6 0 4.112551 0.041841 0.835337 18 6 0 3.089829 0.969899 1.009583 19 1 0 3.059782 1.603842 1.890997 20 1 0 4.880345 -0.051003 1.601037 21 6 0 5.324524 -1.731245 -0.515608 22 1 0 5.575313 -2.257173 0.413038 23 1 0 5.078833 -2.484469 -1.271753 24 1 0 6.236666 -1.218723 -0.850469 25 1 0 3.216117 -1.203093 -2.185222 26 1 0 1.372323 0.409949 -1.869376 27 1 0 -0.774018 2.807035 0.273665 28 1 0 0.519387 -0.600800 1.249790 29 1 0 -0.971662 -2.555858 1.482989 30 1 0 -3.316019 -2.450873 0.694681 31 1 0 -6.293367 -0.870311 -0.780174 32 1 0 -5.034971 -2.130631 -0.921426 33 1 0 -5.530611 -1.535025 0.692931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0002665 0.1950917 0.1775543 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1213.2214495993 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.63D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93704/Gau-91857.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999817 -0.018942 0.002667 -0.000810 Ang= -2.19 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) = -785.799347102 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0095 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 -0.000087178 -0.000086502 -0.000165417 2 8 0.000040626 0.000061873 -0.000020839 3 6 0.001156082 -0.000097998 -0.000041772 4 6 -0.000227392 0.000373206 -0.000259666 5 6 0.000489255 -0.000091932 -0.000225706 6 6 -0.000311436 0.000471981 -0.000120478 7 6 -0.001661511 0.000721897 0.000664619 8 6 -0.000961987 0.000490809 0.001173851 9 8 0.001028939 0.000283964 0.000075211 10 1 0.000030280 -0.000150373 -0.000009533 11 6 0.003736234 -0.002237916 0.000373194 12 7 -0.001927628 0.001131910 -0.001965867 13 6 0.000225540 -0.001279680 0.000478778 14 6 -0.000190494 0.000033244 -0.000542359 15 6 0.000237819 0.000100630 0.000019675 16 6 -0.000084570 0.000167357 -0.000028422 17 6 -0.000240566 -0.000020931 -0.000061865 18 6 0.000250360 0.000155253 -0.000197374 19 1 0.000138741 -0.000063524 -0.000043102 20 1 -0.000005888 -0.000012168 0.000005087 21 6 -0.000009917 -0.000061662 0.000054747 22 1 0.000005876 0.000012468 -0.000000247 23 1 0.000004736 -0.000012763 -0.000010152 24 1 0.000003195 0.000023401 -0.000000054 25 1 0.000020367 -0.000022020 -0.000049637 26 1 -0.000031008 -0.000137124 0.000005411 27 1 -0.001678583 0.000320410 0.000447726 28 1 0.000085742 -0.000029818 0.000225899 29 1 -0.000015214 0.000015377 0.000078065 30 1 0.000008541 -0.000087748 0.000010175 31 1 0.000004824 0.000001610 0.000023027 32 1 -0.000021913 -0.000005274 0.000060089 33 1 -0.000011871 0.000032041 0.000046938 ------------------------------------------------------------------- Cartesian Forces: Max 0.003736234 RMS 0.000662805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003026191 RMS 0.000547945 Search for a local minimum. Step number 5 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -1.15D-04 DEPred=-3.06D-04 R= 3.75D-01 Trust test= 3.75D-01 RLast= 1.63D-01 DXMaxT set to 9.46D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00384 0.00618 0.01433 0.01472 0.01621 Eigenvalues --- 0.01800 0.02015 0.02017 0.02022 0.02035 Eigenvalues --- 0.02056 0.02077 0.02094 0.02098 0.02107 Eigenvalues --- 0.02122 0.02129 0.02136 0.02140 0.02156 Eigenvalues --- 0.02159 0.02191 0.02233 0.02320 0.03554 Eigenvalues --- 0.05314 0.07034 0.07065 0.10095 0.10645 Eigenvalues --- 0.15824 0.15992 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16018 0.16068 Eigenvalues --- 0.19197 0.21852 0.22111 0.22263 0.22988 Eigenvalues --- 0.23708 0.23990 0.24320 0.24928 0.24988 Eigenvalues --- 0.24991 0.25004 0.25430 0.31228 0.32491 Eigenvalues --- 0.33836 0.33961 0.33967 0.34083 0.34209 Eigenvalues --- 0.34228 0.34667 0.35001 0.35005 0.35072 Eigenvalues --- 0.35290 0.35298 0.35309 0.35465 0.37997 Eigenvalues --- 0.40920 0.41585 0.41707 0.42055 0.42533 Eigenvalues --- 0.44493 0.44694 0.45202 0.45527 0.45942 Eigenvalues --- 0.46174 0.46403 0.47009 0.47373 0.50005 Eigenvalues --- 0.52613 0.53528 0.76141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.48376507D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.69875 0.50178 -0.21752 0.01699 Iteration 1 RMS(Cart)= 0.02763843 RMS(Int)= 0.00012866 Iteration 2 RMS(Cart)= 0.00025968 RMS(Int)= 0.00002811 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68338 0.00004 -0.00005 0.00013 0.00009 2.68346 R2 2.06219 -0.00001 0.00001 -0.00004 -0.00002 2.06216 R3 2.07380 -0.00004 0.00002 -0.00010 -0.00008 2.07372 R4 2.07393 -0.00004 0.00006 -0.00016 -0.00010 2.07383 R5 2.59868 0.00009 0.00021 -0.00024 -0.00003 2.59865 R6 2.62460 0.00011 -0.00008 0.00032 0.00024 2.62485 R7 2.66395 0.00056 -0.00045 0.00138 0.00093 2.66489 R8 2.65166 -0.00005 0.00054 -0.00087 -0.00033 2.65133 R9 2.04947 -0.00000 0.00000 -0.00001 -0.00000 2.04946 R10 2.62031 0.00003 -0.00005 0.00013 0.00008 2.62040 R11 2.05193 -0.00004 -0.00006 0.00003 -0.00003 2.05190 R12 2.66516 0.00020 -0.00117 0.00211 0.00093 2.66609 R13 2.04635 0.00018 0.00039 -0.00038 0.00001 2.04637 R14 2.65508 -0.00145 -0.00056 -0.00093 -0.00149 2.65360 R15 2.80312 -0.00155 0.00036 -0.00318 -0.00281 2.80031 R16 2.57583 -0.00092 0.00080 -0.00212 -0.00132 2.57450 R17 1.84032 0.00004 0.00000 0.00004 0.00004 1.84036 R18 2.42082 -0.00244 -0.00013 -0.00165 -0.00179 2.41903 R19 2.06160 0.00103 -0.00045 0.00237 0.00192 2.06352 R20 2.65907 -0.00060 0.00047 -0.00150 -0.00104 2.65803 R21 2.65244 0.00029 -0.00043 0.00103 0.00060 2.65305 R22 2.65527 0.00010 0.00006 0.00006 0.00012 2.65539 R23 2.63369 0.00014 -0.00005 0.00026 0.00020 2.63389 R24 2.05241 0.00002 0.00005 -0.00005 0.00000 2.05241 R25 2.64626 -0.00016 0.00003 -0.00024 -0.00020 2.64606 R26 2.05644 -0.00000 -0.00004 0.00006 0.00002 2.05646 R27 2.65055 0.00005 -0.00007 0.00017 0.00010 2.65065 R28 2.85600 -0.00003 0.00006 -0.00015 -0.00009 2.85591 R29 2.63046 -0.00004 0.00004 -0.00011 -0.00007 2.63040 R30 2.05661 -0.00000 -0.00001 0.00001 -0.00000 2.05661 R31 2.05249 0.00007 0.00005 0.00004 0.00009 2.05258 R32 2.07171 0.00000 -0.00001 0.00002 0.00001 2.07172 R33 2.06963 -0.00000 -0.00001 0.00001 0.00000 2.06963 R34 2.07596 0.00001 -0.00000 0.00002 0.00002 2.07598 A1 1.85202 -0.00001 0.00003 -0.00008 -0.00005 1.85197 A2 1.94089 -0.00006 -0.00007 -0.00012 -0.00019 1.94071 A3 1.94107 -0.00003 0.00026 -0.00055 -0.00028 1.94078 A4 1.90992 0.00003 -0.00004 0.00015 0.00011 1.91003 A5 1.91061 0.00004 -0.00006 0.00025 0.00019 1.91080 A6 1.90838 0.00005 -0.00012 0.00035 0.00023 1.90861 A7 2.06120 0.00031 -0.00037 0.00127 0.00089 2.06209 A8 2.20578 -0.00013 0.00039 -0.00091 -0.00051 2.20527 A9 1.97948 -0.00040 0.00069 -0.00202 -0.00133 1.97815 A10 2.09791 0.00053 -0.00110 0.00295 0.00185 2.09976 A11 2.08154 -0.00021 0.00044 -0.00099 -0.00056 2.08098 A12 2.10740 0.00008 -0.00051 0.00092 0.00040 2.10780 A13 2.09424 0.00013 0.00008 0.00009 0.00016 2.09440 A14 2.10788 -0.00046 0.00054 -0.00184 -0.00131 2.10657 A15 2.08094 0.00030 -0.00008 0.00084 0.00077 2.08171 A16 2.09435 0.00016 -0.00046 0.00099 0.00054 2.09489 A17 2.10915 0.00034 -0.00161 0.00329 0.00169 2.11083 A18 2.09317 -0.00002 0.00167 -0.00255 -0.00087 2.09230 A19 2.08079 -0.00032 -0.00005 -0.00080 -0.00085 2.07995 A20 2.06159 0.00036 0.00155 -0.00178 -0.00024 2.06135 A21 2.16418 -0.00093 0.00006 -0.00148 -0.00141 2.16276 A22 2.05368 0.00058 -0.00194 0.00404 0.00209 2.05577 A23 2.10819 -0.00055 0.00018 -0.00156 -0.00139 2.10680 A24 2.07744 0.00091 0.00085 0.00080 0.00163 2.07908 A25 2.09745 -0.00037 -0.00104 0.00089 -0.00017 2.09728 A26 1.86337 -0.00001 0.00013 -0.00025 -0.00013 1.86325 A27 2.29670 -0.00303 -0.00512 0.00079 -0.00451 2.29220 A28 1.97724 0.00180 0.00300 0.00121 0.00402 1.98126 A29 2.00657 0.00133 0.00275 -0.00002 0.00255 2.00911 A30 2.18078 -0.00262 -0.00419 0.00058 -0.00361 2.17716 A31 2.13452 -0.00082 0.00057 -0.00265 -0.00208 2.13244 A32 2.07468 0.00092 -0.00057 0.00332 0.00275 2.07742 A33 2.06808 -0.00007 0.00028 -0.00036 -0.00008 2.06799 A34 2.09991 0.00006 -0.00027 0.00056 0.00029 2.10020 A35 2.08348 -0.00017 0.00008 -0.00071 -0.00063 2.08285 A36 2.09976 0.00011 0.00019 0.00015 0.00033 2.10010 A37 2.12275 -0.00005 0.00018 -0.00040 -0.00022 2.12253 A38 2.07765 0.00002 -0.00015 0.00029 0.00014 2.07778 A39 2.08279 0.00002 -0.00003 0.00012 0.00008 2.08287 A40 2.05264 -0.00003 0.00005 -0.00015 -0.00011 2.05254 A41 2.11757 0.00005 -0.00002 0.00017 0.00015 2.11772 A42 2.11261 -0.00002 -0.00002 0.00001 -0.00000 2.11261 A43 2.11918 0.00022 -0.00021 0.00084 0.00062 2.11980 A44 2.08428 -0.00009 0.00010 -0.00035 -0.00025 2.08403 A45 2.07962 -0.00012 0.00012 -0.00049 -0.00037 2.07925 A46 2.10296 -0.00013 0.00001 -0.00037 -0.00036 2.10260 A47 2.07298 0.00016 0.00006 0.00042 0.00048 2.07346 A48 2.10721 -0.00003 -0.00006 -0.00007 -0.00012 2.10708 A49 1.94693 0.00002 -0.00004 0.00013 0.00009 1.94702 A50 1.94459 -0.00002 0.00003 -0.00014 -0.00011 1.94447 A51 1.94714 0.00003 -0.00001 0.00012 0.00011 1.94726 A52 1.88201 -0.00001 -0.00002 -0.00004 -0.00006 1.88195 A53 1.86720 -0.00001 0.00002 -0.00003 -0.00001 1.86719 A54 1.87201 -0.00000 0.00002 -0.00005 -0.00003 1.87198 D1 3.13852 -0.00001 0.00038 -0.00139 -0.00101 3.13750 D2 -1.06923 -0.00002 0.00031 -0.00133 -0.00102 -1.07025 D3 1.06216 -0.00003 0.00029 -0.00135 -0.00105 1.06111 D4 0.01139 0.00002 -0.00103 0.00214 0.00111 0.01250 D5 -3.12290 -0.00004 0.00103 -0.00291 -0.00188 -3.12478 D6 -3.13942 0.00007 -0.00035 0.00231 0.00198 -3.13744 D7 0.00594 -0.00005 0.00169 -0.00418 -0.00248 0.00347 D8 -0.00558 0.00013 -0.00252 0.00765 0.00514 -0.00044 D9 3.13978 0.00001 -0.00048 0.00116 0.00068 3.14047 D10 -3.13269 -0.00009 0.00053 -0.00349 -0.00296 -3.13565 D11 -0.00675 0.00012 -0.00193 0.00634 0.00444 -0.00231 D12 0.01571 -0.00015 0.00243 -0.00818 -0.00574 0.00997 D13 -3.14154 0.00006 -0.00002 0.00165 0.00167 -3.13988 D14 -0.00324 -0.00008 0.00136 -0.00417 -0.00281 -0.00605 D15 3.13286 -0.00005 0.00192 -0.00458 -0.00266 3.13021 D16 3.13461 0.00004 -0.00067 0.00227 0.00161 3.13622 D17 -0.01247 0.00007 -0.00011 0.00186 0.00176 -0.01071 D18 0.00213 0.00005 -0.00010 0.00106 0.00098 0.00312 D19 3.13098 0.00001 0.00230 -0.00395 -0.00163 3.12935 D20 -3.13393 0.00002 -0.00065 0.00148 0.00083 -3.13310 D21 -0.00509 -0.00002 0.00174 -0.00354 -0.00178 -0.00687 D22 0.00768 -0.00005 -0.00003 -0.00144 -0.00146 0.00622 D23 3.05411 0.00010 -0.00429 0.00861 0.00440 3.05851 D24 -3.12125 -0.00002 -0.00241 0.00356 0.00114 -3.12011 D25 -0.07482 0.00014 -0.00667 0.01361 0.00699 -0.06783 D26 -0.01651 0.00011 -0.00115 0.00499 0.00382 -0.01269 D27 3.14092 -0.00011 0.00127 -0.00495 -0.00367 3.13725 D28 -3.06904 0.00005 0.00259 -0.00413 -0.00148 -3.07053 D29 0.08839 -0.00018 0.00501 -0.01407 -0.00898 0.07941 D30 0.44896 0.00051 -0.00595 0.01217 0.00624 0.45520 D31 -2.60858 -0.00130 -0.01887 -0.01878 -0.03767 -2.64625 D32 -2.78739 0.00065 -0.00994 0.02189 0.01196 -2.77543 D33 0.43825 -0.00115 -0.02287 -0.00906 -0.03195 0.40630 D34 0.03805 0.00003 -0.00130 0.00234 0.00102 0.03907 D35 -3.11911 0.00024 -0.00372 0.01208 0.00837 -3.11073 D36 0.19344 -0.00171 -0.01724 -0.01300 -0.03022 0.16322 D37 -3.03331 0.00013 -0.00410 0.01841 0.01429 -3.01902 D38 1.07006 -0.00046 -0.01742 0.01338 -0.00404 1.06602 D39 -2.19000 -0.00019 -0.01447 0.01640 0.00194 -2.18806 D40 3.04702 0.00018 0.00204 0.00031 0.00234 3.04936 D41 -0.08560 0.00017 0.00178 0.00071 0.00249 -0.08312 D42 0.02347 -0.00015 -0.00085 -0.00295 -0.00380 0.01967 D43 -3.10916 -0.00016 -0.00111 -0.00254 -0.00365 -3.11281 D44 -3.07339 -0.00003 -0.00176 0.00062 -0.00115 -3.07454 D45 0.07829 -0.00005 -0.00310 0.00229 -0.00082 0.07747 D46 -0.04572 0.00018 0.00110 0.00336 0.00447 -0.04125 D47 3.10596 0.00016 -0.00024 0.00503 0.00480 3.11076 D48 0.00638 0.00003 0.00019 0.00038 0.00058 0.00696 D49 -3.13790 0.00001 0.00005 0.00025 0.00030 -3.13761 D50 3.13892 0.00004 0.00046 -0.00003 0.00042 3.13934 D51 -0.00537 0.00002 0.00031 -0.00017 0.00014 -0.00522 D52 -0.01404 0.00007 0.00022 0.00179 0.00201 -0.01203 D53 -3.12695 0.00003 0.00001 0.00051 0.00052 -3.12642 D54 3.13025 0.00009 0.00036 0.00192 0.00229 3.13254 D55 0.01735 0.00005 0.00015 0.00065 0.00080 0.01815 D56 -0.00857 -0.00004 0.00004 -0.00139 -0.00135 -0.00991 D57 -3.13367 -0.00006 -0.00021 -0.00182 -0.00203 -3.13570 D58 3.10442 -0.00000 0.00025 -0.00012 0.00014 3.10456 D59 -0.02068 -0.00002 0.00000 -0.00055 -0.00055 -0.02123 D60 -2.44725 0.00002 0.00044 -0.00057 -0.00013 -2.44738 D61 -0.34295 0.00001 0.00040 -0.00062 -0.00022 -0.34317 D62 1.74876 0.00001 0.00045 -0.00070 -0.00026 1.74850 D63 0.72401 -0.00002 0.00022 -0.00188 -0.00166 0.72235 D64 2.82832 -0.00003 0.00018 -0.00194 -0.00176 2.82656 D65 -1.36316 -0.00003 0.00022 -0.00202 -0.00179 -1.36495 D66 0.03892 -0.00008 -0.00072 -0.00118 -0.00190 0.03701 D67 -3.11296 -0.00005 0.00065 -0.00288 -0.00224 -3.11520 D68 -3.11912 -0.00006 -0.00047 -0.00075 -0.00122 -3.12034 D69 0.01219 -0.00003 0.00090 -0.00245 -0.00156 0.01063 Item Value Threshold Converged? Maximum Force 0.003026 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.098836 0.001800 NO RMS Displacement 0.027789 0.001200 NO Predicted change in Energy=-1.222165D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020201 -0.782134 -0.069224 2 8 0 -0.030948 -0.630683 1.342664 3 6 0 1.106530 -0.156653 1.952963 4 6 0 2.287557 0.211263 1.321168 5 6 0 3.363132 0.673340 2.094535 6 6 0 3.253143 0.771084 3.473361 7 6 0 2.061073 0.405855 4.133685 8 6 0 0.991874 -0.066633 3.355606 9 8 0 -0.176908 -0.435772 3.950358 10 1 0 -0.764008 -0.754692 3.241811 11 6 0 1.904372 0.387147 5.607119 12 7 0 2.504542 1.041087 6.529507 13 6 0 3.381940 2.117842 6.307675 14 6 0 2.968919 3.300553 5.673930 15 6 0 3.838585 4.384923 5.571503 16 6 0 5.141100 4.331974 6.082684 17 6 0 5.541655 3.148184 6.719598 18 6 0 4.676175 2.066147 6.852458 19 1 0 4.990706 1.164096 7.369332 20 1 0 6.546043 3.077090 7.132605 21 6 0 6.072419 5.518208 5.985408 22 1 0 7.097042 5.207604 5.749692 23 1 0 5.747481 6.218997 5.209020 24 1 0 6.115739 6.076243 6.930689 25 1 0 3.495422 5.292815 5.079344 26 1 0 1.962085 3.365164 5.271809 27 1 0 1.168227 -0.339135 5.957835 28 1 0 4.095470 1.118644 4.058460 29 1 0 4.290305 0.951021 1.602347 30 1 0 2.384264 0.144055 0.243052 31 1 0 -1.004239 -1.168488 -0.339822 32 1 0 0.144694 0.180171 -0.570215 33 1 0 0.752364 -1.494234 -0.386077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420028 0.000000 3 C 2.397914 1.375146 0.000000 4 C 2.871545 2.466739 1.389010 0.000000 5 C 4.271674 3.712891 2.408564 1.403023 0.000000 6 C 5.067265 4.158134 2.789310 2.424395 1.386655 7 C 4.838126 3.638786 2.446041 2.828323 2.434140 8 C 3.642210 2.327284 1.410197 2.427953 2.785808 9 O 4.037519 2.619038 2.390545 3.661267 4.148022 10 H 3.393663 2.039488 2.348977 3.732825 4.515396 11 C 6.106724 4.792392 3.779567 4.306639 3.814202 12 N 7.296692 6.010563 4.932927 5.278493 4.532262 13 C 7.787764 6.622200 5.414271 5.449584 4.453930 14 C 7.654214 6.573712 5.409839 5.380939 4.457547 15 C 8.567760 7.616605 6.417465 6.155524 5.107956 16 C 9.520457 8.593360 7.313010 6.913393 5.696675 17 C 9.616119 8.616563 7.301581 6.953971 5.679967 18 C 8.836194 7.732252 6.456644 6.304067 5.128531 19 H 9.177641 8.047295 6.794721 6.692920 5.541960 20 H 10.482152 9.514610 8.177657 7.753739 6.425814 21 C 10.652366 9.829294 8.551299 8.015235 6.778782 22 H 10.972324 10.213507 8.892504 8.228390 6.918223 23 H 10.494849 9.759973 8.531661 7.948543 6.792603 24 H 11.562261 10.676640 9.419071 8.973276 7.756068 25 H 8.704732 7.841293 6.721440 6.434671 5.501467 26 H 7.046714 5.947870 4.914255 5.065628 4.393623 27 H 6.159062 4.777324 4.009502 4.801512 4.557171 28 H 6.131026 5.240517 3.872113 3.403624 2.142806 29 H 4.937453 4.608954 3.389144 2.153440 1.085821 30 H 2.595534 2.764528 2.155650 1.084529 2.160165 31 H 1.091249 2.016753 3.276588 3.936816 5.328448 32 H 1.097367 2.085052 2.721215 2.858349 4.207428 33 H 1.097424 2.085149 2.717659 2.860109 4.203322 6 7 8 9 10 6 C 0.000000 7 C 1.410834 0.000000 8 C 2.414327 1.404222 0.000000 9 O 3.667326 2.398021 1.362367 0.000000 10 H 4.303384 3.181729 1.889311 0.973877 0.000000 11 C 2.553335 1.481861 2.471413 2.784561 3.744160 12 N 3.158059 2.517965 3.686307 4.002911 4.971639 13 C 3.140650 3.066239 4.381673 4.974262 5.902530 14 C 3.364745 3.402325 4.541066 5.179484 6.024530 15 C 4.219571 4.589101 5.729775 6.480077 7.281962 16 C 4.801342 5.357198 6.633308 7.453819 8.295483 17 C 4.628817 5.130474 6.507842 7.294888 8.190778 18 C 3.888510 4.121535 5.509156 6.183380 7.112630 19 H 4.283943 4.430246 5.797874 6.399468 7.337228 20 H 5.436076 6.020296 7.416031 8.225872 9.124565 21 C 6.065796 6.756917 7.994889 8.868224 9.675399 22 H 6.296026 7.143476 8.415599 9.380599 10.180106 23 H 6.238108 6.966963 8.096919 8.998253 9.741752 24 H 6.949265 7.511115 8.761857 9.533421 10.373062 25 H 4.804574 5.180155 6.161389 6.897632 7.621785 26 H 3.410352 3.172166 4.048503 4.557262 5.340945 27 H 3.428130 2.163263 2.622395 2.418407 3.359019 28 H 1.082891 2.156965 3.395761 4.547649 5.271701 29 H 2.146805 3.416775 3.871587 5.233770 5.580626 30 H 3.403382 3.912802 3.416304 4.543118 4.439811 31 H 6.035529 5.646855 4.342205 4.430237 3.613452 32 H 5.134408 5.084302 4.023767 4.573664 4.028802 33 H 5.126482 5.074575 4.011932 4.559447 4.000985 11 12 13 14 15 11 C 0.000000 12 N 1.280094 0.000000 13 C 2.381027 1.406570 0.000000 14 C 3.102525 2.460253 1.403932 0.000000 15 C 4.441245 3.725410 2.426959 1.393796 0.000000 16 C 5.124863 4.240404 2.836837 2.439114 1.400234 17 C 4.700081 3.701358 2.428097 2.781297 2.397519 18 C 3.471714 2.423022 1.405170 2.414003 2.778331 19 H 3.637925 2.627060 2.150551 3.395063 3.864362 20 H 5.577455 4.565388 3.407670 3.869559 3.387890 21 C 6.621443 5.750688 4.347991 3.827104 2.538832 22 H 7.086674 6.249723 4.864150 4.547965 3.365427 23 H 6.995601 6.250687 4.860278 4.056336 2.671910 24 H 7.200921 6.209226 4.850850 4.380225 3.145374 25 H 5.184165 4.600218 3.406190 2.144725 1.088232 26 H 2.997390 2.697666 2.155184 1.086090 2.156612 27 H 1.091970 2.004385 3.325605 4.070679 5.440293 28 H 2.781069 2.939922 2.562516 2.939318 3.608860 29 H 4.695618 5.241562 4.932211 4.883048 5.267821 30 H 5.390975 6.351272 6.455296 6.308704 6.963649 31 H 6.800451 8.023806 8.615553 8.480775 9.446539 32 H 6.426412 7.531011 7.844725 7.530099 8.309361 33 H 6.386323 7.571214 8.047862 8.039079 8.920875 16 17 18 19 20 16 C 0.000000 17 C 1.402662 0.000000 18 C 2.437761 1.391946 0.000000 19 H 3.422503 2.159237 1.086178 0.000000 20 H 2.156602 1.088312 2.144037 2.476825 0.000000 21 C 1.511281 2.537274 3.823350 4.695066 2.738510 22 H 2.168714 2.757019 4.116484 4.838371 2.599064 23 H 2.166067 3.428426 4.592902 5.549025 3.769544 24 H 2.170601 2.991264 4.261377 5.058389 3.036586 25 H 2.153640 3.387765 3.866458 4.952397 4.293205 26 H 3.420289 3.867363 3.398850 4.291485 4.955625 27 H 6.133398 5.645224 4.346427 4.343198 6.478548 28 H 3.939075 3.645839 3.006893 3.430070 4.392173 29 H 5.676981 5.707859 5.381084 5.813267 6.339738 30 H 7.696760 7.806380 7.254760 7.656232 8.566740 31 H 10.453175 10.550726 9.718995 10.040486 11.439793 32 H 9.298528 9.543463 8.898725 9.353520 10.426066 33 H 9.749388 9.745767 8.970451 9.229118 10.535383 21 22 23 24 25 21 C 0.000000 22 H 1.096307 0.000000 23 H 1.095202 1.771034 0.000000 24 H 1.098560 1.764156 1.766390 0.000000 25 H 2.740925 3.664464 2.438524 3.302620 0.000000 26 H 4.694642 5.476380 4.741047 5.230169 2.470628 27 H 7.639394 8.121606 8.033641 8.159742 6.156821 28 H 5.193999 5.346896 5.483296 6.075276 4.338890 29 H 6.576196 6.572422 6.548513 7.615204 5.618943 30 H 8.686695 8.841543 8.536802 9.687066 7.150812 31 H 11.610321 11.973617 11.443353 12.491619 9.558386 32 H 10.325152 10.656053 10.062714 11.255248 8.323703 33 H 10.866147 11.082293 10.758728 11.815793 9.135602 26 27 28 29 30 26 H 0.000000 27 H 3.850023 0.000000 28 H 3.327221 3.781732 0.000000 29 H 4.971282 5.512001 2.469524 0.000000 30 H 5.986833 5.862676 4.293645 2.476261 0.000000 31 H 7.800224 6.713265 7.112165 6.024661 3.680281 32 H 6.897560 6.628178 6.157434 4.743452 2.382936 33 H 7.555716 6.461611 6.144705 4.738157 2.396433 31 32 33 31 H 0.000000 32 H 1.786620 0.000000 33 H 1.787150 1.790754 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 -5.344878 -1.271466 -0.334296 2 8 0 -4.411488 -0.206456 -0.439259 3 6 0 -3.134537 -0.414669 0.026650 4 6 0 -2.644259 -1.586051 0.589535 5 6 0 -1.310254 -1.632490 1.021678 6 6 0 -0.483005 -0.528048 0.885005 7 6 0 -0.960736 0.669721 0.312662 8 6 0 -2.299853 0.714016 -0.107626 9 8 0 -2.806332 1.851097 -0.661314 10 1 0 -3.745295 1.676489 -0.851830 11 6 0 -0.168057 1.918799 0.226775 12 7 0 1.096052 2.117000 0.189562 13 6 0 2.061853 1.105769 0.037645 14 6 0 2.110683 0.283151 -1.098991 15 6 0 3.148656 -0.632857 -1.260881 16 6 0 4.162317 -0.770003 -0.304669 17 6 0 4.107772 0.061013 0.824002 18 6 0 3.091883 0.998449 0.987394 19 1 0 3.074651 1.652751 1.854214 20 1 0 4.883793 -0.017017 1.583032 21 6 0 5.295438 -1.751584 -0.495734 22 1 0 5.555662 -2.254107 0.443225 23 1 0 5.036605 -2.523282 -1.228506 24 1 0 6.205610 -1.252656 -0.855585 25 1 0 3.167988 -1.257491 -2.151784 26 1 0 1.336224 0.373639 -1.855043 27 1 0 -0.779179 2.823742 0.229362 28 1 0 0.541223 -0.574759 1.233470 29 1 0 -0.929325 -2.544368 1.471542 30 1 0 -3.279873 -2.458160 0.697356 31 1 0 -6.280502 -0.896420 -0.752354 32 1 0 -5.013934 -2.146957 -0.907189 33 1 0 -5.501589 -1.560036 0.712847 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9967003 0.1969376 0.1784897 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1214.9252882387 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.62D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93704/Gau-91857.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005134 -0.000916 -0.000395 Ang= 0.60 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) = -785.799471937 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0095 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 -0.000014885 -0.000070346 -0.000013725 2 8 -0.000146575 -0.000045415 -0.000083250 3 6 0.000658753 0.000275135 -0.000161019 4 6 -0.000418680 0.000000275 -0.000122313 5 6 0.000290855 -0.000012735 0.000186268 6 6 0.000114938 0.000068488 -0.000274623 7 6 -0.000299492 0.000217288 0.000080996 8 6 -0.000213104 -0.000151324 0.000732289 9 8 0.000435060 0.000202012 -0.000120434 10 1 -0.000045739 -0.000061853 -0.000003782 11 6 0.000127502 -0.000583155 -0.000123229 12 7 -0.000568216 0.000517461 -0.000649957 13 6 0.000524147 -0.000520872 0.000323042 14 6 -0.000051180 0.000331169 0.000033260 15 6 -0.000071197 -0.000022365 0.000031826 16 6 0.000088692 -0.000016280 -0.000012125 17 6 -0.000068100 0.000108923 -0.000077541 18 6 -0.000145546 0.000082198 -0.000118537 19 1 0.000075711 -0.000022806 -0.000006544 20 1 0.000002860 -0.000002545 0.000008215 21 6 0.000003400 -0.000039081 0.000038788 22 1 0.000000353 0.000005963 0.000009354 23 1 0.000004169 -0.000002252 -0.000008194 24 1 -0.000006971 0.000013348 -0.000004684 25 1 0.000006034 -0.000016674 -0.000025334 26 1 0.000016961 -0.000056428 0.000024486 27 1 -0.000178679 -0.000071876 0.000211422 28 1 -0.000004669 -0.000134687 -0.000001891 29 1 -0.000030856 0.000050715 0.000095334 30 1 -0.000087791 -0.000062207 -0.000002500 31 1 0.000003421 -0.000003575 0.000012464 32 1 -0.000003289 0.000009122 0.000030349 33 1 0.000002111 0.000014379 -0.000008410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732289 RMS 0.000209407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000564579 RMS 0.000122434 Search for a local minimum. Step number 6 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.25D-04 DEPred=-1.22D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.63D-02 DXNew= 1.5914D+00 1.9878D-01 Trust test= 1.02D+00 RLast= 6.63D-02 DXMaxT set to 9.46D-01 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00425 0.00618 0.01432 0.01472 0.01560 Eigenvalues --- 0.01866 0.02012 0.02017 0.02020 0.02025 Eigenvalues --- 0.02069 0.02085 0.02098 0.02099 0.02114 Eigenvalues --- 0.02124 0.02131 0.02136 0.02140 0.02158 Eigenvalues --- 0.02161 0.02192 0.02228 0.02292 0.03699 Eigenvalues --- 0.05303 0.07034 0.07064 0.10098 0.10647 Eigenvalues --- 0.15891 0.15991 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16012 0.16029 0.16070 Eigenvalues --- 0.19932 0.21856 0.22153 0.22296 0.22989 Eigenvalues --- 0.23419 0.23970 0.24301 0.24923 0.24990 Eigenvalues --- 0.24999 0.25007 0.25168 0.31227 0.32359 Eigenvalues --- 0.33836 0.33961 0.33967 0.34083 0.34161 Eigenvalues --- 0.34210 0.34667 0.34997 0.35001 0.35010 Eigenvalues --- 0.35288 0.35295 0.35310 0.35465 0.38030 Eigenvalues --- 0.41042 0.41551 0.41617 0.41880 0.42534 Eigenvalues --- 0.44266 0.44917 0.45194 0.45569 0.45653 Eigenvalues --- 0.46389 0.46595 0.47027 0.47719 0.50066 Eigenvalues --- 0.52611 0.53182 0.76027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.77781541D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27293 -0.12700 -0.17950 0.05650 -0.02293 Iteration 1 RMS(Cart)= 0.01142440 RMS(Int)= 0.00002977 Iteration 2 RMS(Cart)= 0.00008259 RMS(Int)= 0.00000902 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68346 -0.00002 0.00007 -0.00008 -0.00002 2.68345 R2 2.06216 -0.00000 -0.00001 -0.00001 -0.00002 2.06214 R3 2.07372 -0.00001 -0.00003 0.00000 -0.00003 2.07369 R4 2.07383 -0.00001 -0.00005 0.00002 -0.00003 2.07380 R5 2.59865 0.00019 -0.00015 0.00054 0.00039 2.59904 R6 2.62485 -0.00027 0.00007 -0.00074 -0.00067 2.62418 R7 2.66489 0.00020 0.00034 0.00021 0.00055 2.66543 R8 2.65133 0.00026 -0.00030 0.00098 0.00068 2.65201 R9 2.04946 -0.00000 0.00000 -0.00001 -0.00001 2.04946 R10 2.62040 -0.00012 -0.00003 -0.00032 -0.00035 2.62005 R11 2.05190 -0.00006 0.00003 -0.00021 -0.00018 2.05172 R12 2.66609 0.00019 0.00069 -0.00012 0.00057 2.66666 R13 2.04637 -0.00005 -0.00022 0.00007 -0.00015 2.04622 R14 2.65360 -0.00056 0.00050 -0.00145 -0.00094 2.65265 R15 2.80031 -0.00032 -0.00127 -0.00053 -0.00179 2.79852 R16 2.57450 -0.00043 -0.00061 -0.00051 -0.00111 2.57339 R17 1.84036 0.00005 0.00002 0.00011 0.00013 1.84049 R18 2.41903 -0.00022 -0.00019 -0.00019 -0.00038 2.41864 R19 2.06352 0.00024 0.00041 0.00036 0.00076 2.06429 R20 2.65803 0.00008 -0.00068 0.00047 -0.00021 2.65782 R21 2.65305 0.00022 0.00029 0.00027 0.00056 2.65361 R22 2.65539 -0.00011 0.00005 -0.00026 -0.00022 2.65517 R23 2.63389 -0.00006 0.00007 -0.00019 -0.00012 2.63377 R24 2.05241 -0.00003 0.00002 -0.00006 -0.00004 2.05237 R25 2.64606 -0.00000 -0.00005 0.00002 -0.00004 2.64602 R26 2.05646 -0.00000 0.00003 -0.00004 -0.00001 2.05645 R27 2.65065 -0.00008 0.00005 -0.00027 -0.00022 2.65043 R28 2.85591 -0.00002 -0.00003 -0.00003 -0.00006 2.85585 R29 2.63040 0.00006 -0.00000 0.00014 0.00014 2.63053 R30 2.05661 0.00001 0.00001 0.00002 0.00003 2.05664 R31 2.05258 0.00004 -0.00001 0.00013 0.00012 2.05269 R32 2.07172 -0.00000 0.00001 -0.00002 -0.00001 2.07171 R33 2.06963 0.00000 0.00001 0.00001 0.00002 2.06965 R34 2.07598 0.00000 0.00001 0.00001 0.00001 2.07599 A1 1.85197 -0.00001 -0.00003 -0.00005 -0.00008 1.85189 A2 1.94071 -0.00005 -0.00002 -0.00040 -0.00043 1.94028 A3 1.94078 0.00003 -0.00019 0.00038 0.00019 1.94098 A4 1.91003 0.00002 0.00004 0.00007 0.00010 1.91013 A5 1.91080 0.00001 0.00008 0.00006 0.00014 1.91093 A6 1.90861 0.00001 0.00012 -0.00004 0.00008 1.90868 A7 2.06209 0.00008 0.00031 0.00009 0.00040 2.06249 A8 2.20527 -0.00002 -0.00026 0.00010 -0.00015 2.20511 A9 1.97815 -0.00016 -0.00046 -0.00033 -0.00079 1.97736 A10 2.09976 0.00019 0.00072 0.00022 0.00094 2.10070 A11 2.08098 -0.00011 -0.00032 -0.00018 -0.00051 2.08047 A12 2.10780 -0.00005 0.00038 -0.00085 -0.00047 2.10733 A13 2.09440 0.00016 -0.00006 0.00103 0.00097 2.09538 A14 2.10657 -0.00011 -0.00028 -0.00009 -0.00037 2.10620 A15 2.08171 0.00014 0.00010 0.00074 0.00085 2.08255 A16 2.09489 -0.00003 0.00018 -0.00065 -0.00047 2.09442 A17 2.11083 0.00006 0.00103 -0.00049 0.00054 2.11137 A18 2.09230 -0.00001 -0.00108 0.00076 -0.00033 2.09197 A19 2.07995 -0.00004 0.00004 -0.00027 -0.00023 2.07972 A20 2.06135 0.00006 -0.00096 0.00087 -0.00010 2.06125 A21 2.16276 0.00017 0.00097 0.00037 0.00132 2.16409 A22 2.05577 -0.00024 0.00028 -0.00138 -0.00111 2.05466 A23 2.10680 -0.00009 -0.00016 -0.00037 -0.00053 2.10627 A24 2.07908 0.00017 -0.00046 0.00087 0.00041 2.07948 A25 2.09728 -0.00008 0.00064 -0.00053 0.00011 2.09739 A26 1.86325 0.00008 -0.00015 0.00071 0.00056 1.86381 A27 2.29220 -0.00044 0.00208 -0.00378 -0.00174 2.29046 A28 1.98126 0.00037 -0.00116 0.00290 0.00170 1.98296 A29 2.00911 0.00007 -0.00063 0.00089 0.00022 2.00933 A30 2.17716 0.00048 0.00112 0.00093 0.00205 2.17922 A31 2.13244 -0.00026 -0.00123 -0.00103 -0.00227 2.13017 A32 2.07742 0.00037 0.00135 0.00121 0.00256 2.07998 A33 2.06799 -0.00011 -0.00010 -0.00038 -0.00049 2.06751 A34 2.10020 0.00008 0.00016 0.00030 0.00046 2.10066 A35 2.08285 -0.00010 -0.00024 -0.00053 -0.00077 2.08208 A36 2.10010 0.00002 0.00008 0.00024 0.00031 2.10041 A37 2.12253 -0.00003 -0.00009 -0.00003 -0.00012 2.12241 A38 2.07778 0.00001 0.00006 -0.00008 -0.00001 2.07777 A39 2.08287 0.00002 0.00003 0.00010 0.00013 2.08300 A40 2.05254 -0.00004 -0.00009 -0.00022 -0.00030 2.05223 A41 2.11772 0.00005 0.00005 0.00022 0.00027 2.11798 A42 2.11261 -0.00001 0.00005 -0.00003 0.00002 2.11263 A43 2.11980 0.00009 0.00028 0.00025 0.00053 2.12033 A44 2.08403 -0.00004 -0.00009 -0.00012 -0.00021 2.08382 A45 2.07925 -0.00005 -0.00019 -0.00013 -0.00032 2.07893 A46 2.10260 0.00000 -0.00014 0.00006 -0.00008 2.10252 A47 2.07346 0.00006 0.00016 0.00039 0.00055 2.07400 A48 2.10708 -0.00006 -0.00002 -0.00046 -0.00048 2.10661 A49 1.94702 0.00001 0.00004 0.00006 0.00010 1.94712 A50 1.94447 -0.00000 -0.00004 -0.00002 -0.00007 1.94441 A51 1.94726 0.00001 0.00006 0.00004 0.00010 1.94736 A52 1.88195 -0.00000 -0.00002 -0.00003 -0.00005 1.88190 A53 1.86719 -0.00000 -0.00001 0.00001 -0.00001 1.86718 A54 1.87198 -0.00001 -0.00003 -0.00006 -0.00009 1.87189 D1 3.13750 -0.00000 -0.00037 -0.00085 -0.00122 3.13628 D2 -1.07025 -0.00002 -0.00036 -0.00102 -0.00138 -1.07163 D3 1.06111 -0.00002 -0.00035 -0.00109 -0.00144 1.05966 D4 0.01250 0.00000 0.00087 -0.00043 0.00044 0.01294 D5 -3.12478 0.00002 -0.00056 0.00171 0.00114 -3.12364 D6 -3.13744 0.00007 0.00025 0.00283 0.00307 -3.13437 D7 0.00347 0.00001 -0.00109 0.00132 0.00022 0.00369 D8 -0.00044 0.00005 0.00177 0.00055 0.00232 0.00188 D9 3.14047 -0.00001 0.00043 -0.00096 -0.00053 3.13994 D10 -3.13565 -0.00001 -0.00087 0.00020 -0.00066 -3.13631 D11 -0.00231 -0.00003 0.00138 -0.00382 -0.00246 -0.00477 D12 0.00997 0.00001 -0.00220 0.00220 -0.00001 0.00997 D13 -3.13988 -0.00002 0.00005 -0.00183 -0.00180 3.14151 D14 -0.00605 -0.00005 -0.00087 -0.00158 -0.00245 -0.00850 D15 3.13021 -0.00003 -0.00110 0.00011 -0.00099 3.12921 D16 3.13622 0.00001 0.00046 -0.00008 0.00038 3.13660 D17 -0.01071 0.00003 0.00023 0.00161 0.00183 -0.00887 D18 0.00312 -0.00000 0.00037 -0.00012 0.00025 0.00336 D19 3.12935 -0.00003 -0.00129 -0.00011 -0.00142 3.12793 D20 -3.13310 -0.00003 0.00061 -0.00183 -0.00122 -3.13433 D21 -0.00687 -0.00005 -0.00106 -0.00182 -0.00289 -0.00976 D22 0.00622 0.00006 -0.00076 0.00281 0.00205 0.00827 D23 3.05851 0.00002 0.00268 0.00094 0.00358 3.06209 D24 -3.12011 0.00009 0.00090 0.00279 0.00370 -3.11641 D25 -0.06783 0.00005 0.00434 0.00092 0.00523 -0.06260 D26 -0.01269 -0.00006 0.00167 -0.00383 -0.00216 -0.01484 D27 3.13725 -0.00004 -0.00058 0.00023 -0.00035 3.13690 D28 -3.07053 -0.00005 -0.00151 -0.00216 -0.00371 -3.07424 D29 0.07941 -0.00002 -0.00377 0.00190 -0.00190 0.07751 D30 0.45520 0.00010 -0.00694 0.00261 -0.00433 0.45087 D31 -2.64625 -0.00003 -0.01289 0.00212 -0.01077 -2.65702 D32 -2.77543 0.00008 -0.00362 0.00086 -0.00276 -2.77819 D33 0.40630 -0.00005 -0.00957 0.00037 -0.00920 0.39710 D34 0.03907 0.00005 0.00075 0.00228 0.00303 0.04210 D35 -3.11073 0.00002 0.00297 -0.00173 0.00124 -3.10949 D36 0.16322 -0.00011 -0.00073 -0.00705 -0.00778 0.15544 D37 -3.01902 0.00003 0.00527 -0.00651 -0.00124 -3.02026 D38 1.06602 0.00024 0.00911 0.00956 0.01867 1.08469 D39 -2.18806 0.00020 0.00922 0.00739 0.01661 -2.17145 D40 3.04936 0.00000 -0.00038 -0.00092 -0.00130 3.04806 D41 -0.08312 -0.00001 -0.00049 -0.00146 -0.00195 -0.08507 D42 0.01967 0.00002 -0.00058 0.00114 0.00056 0.02023 D43 -3.11281 0.00000 -0.00069 0.00059 -0.00010 -3.11290 D44 -3.07454 0.00004 0.00074 0.00135 0.00210 -3.07244 D45 0.07747 0.00006 0.00128 0.00155 0.00284 0.08031 D46 -0.04125 -0.00001 0.00077 -0.00078 -0.00001 -0.04127 D47 3.11076 0.00000 0.00131 -0.00058 0.00073 3.11148 D48 0.00696 -0.00001 -0.00005 -0.00065 -0.00070 0.00626 D49 -3.13761 -0.00002 -0.00001 -0.00097 -0.00098 -3.13859 D50 3.13934 0.00000 0.00006 -0.00010 -0.00005 3.13930 D51 -0.00522 -0.00001 0.00010 -0.00042 -0.00032 -0.00555 D52 -0.01203 0.00000 0.00049 -0.00021 0.00029 -0.01175 D53 -3.12642 0.00001 0.00016 0.00075 0.00091 -3.12551 D54 3.13254 0.00001 0.00045 0.00011 0.00056 3.13311 D55 0.01815 0.00002 0.00012 0.00107 0.00119 0.01934 D56 -0.00991 0.00000 -0.00031 0.00057 0.00026 -0.00965 D57 -3.13570 0.00001 -0.00050 0.00048 -0.00002 -3.13572 D58 3.10456 -0.00001 0.00002 -0.00038 -0.00036 3.10420 D59 -0.02123 -0.00000 -0.00017 -0.00046 -0.00063 -0.02186 D60 -2.44738 -0.00001 -0.00035 -0.00214 -0.00249 -2.44987 D61 -0.34317 -0.00001 -0.00038 -0.00215 -0.00253 -0.34569 D62 1.74850 -0.00002 -0.00040 -0.00222 -0.00262 1.74588 D63 0.72235 -0.00000 -0.00069 -0.00115 -0.00184 0.72051 D64 2.82656 -0.00000 -0.00072 -0.00116 -0.00188 2.82469 D65 -1.36495 -0.00001 -0.00074 -0.00123 -0.00197 -1.36692 D66 0.03701 0.00001 -0.00032 -0.00006 -0.00038 0.03663 D67 -3.11520 -0.00001 -0.00087 -0.00026 -0.00113 -3.11633 D68 -3.12034 0.00000 -0.00013 0.00002 -0.00011 -3.12045 D69 0.01063 -0.00001 -0.00068 -0.00018 -0.00085 0.00978 Item Value Threshold Converged? Maximum Force 0.000565 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.036388 0.001800 NO RMS Displacement 0.011429 0.001200 NO Predicted change in Energy=-8.741356D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014123 -0.793311 -0.069596 2 8 0 -0.026276 -0.640433 1.342117 3 6 0 1.107894 -0.158492 1.952846 4 6 0 2.286420 0.216707 1.321443 5 6 0 3.359806 0.682849 2.096063 6 6 0 3.247792 0.779571 3.474611 7 6 0 2.056529 0.409223 4.134182 8 6 0 0.991145 -0.069669 3.355683 9 8 0 -0.175936 -0.444112 3.949109 10 1 0 -0.760445 -0.768158 3.240647 11 6 0 1.895792 0.393141 5.606257 12 7 0 2.493506 1.050699 6.527384 13 6 0 3.376981 2.122426 6.306034 14 6 0 2.964881 3.311273 5.682597 15 6 0 3.838353 4.392524 5.580452 16 6 0 5.144021 4.331054 6.082505 17 6 0 5.543436 3.141710 6.709455 18 6 0 4.674593 2.062179 6.841527 19 1 0 4.989834 1.155583 7.350076 20 1 0 6.550267 3.063828 7.115269 21 6 0 6.079664 5.513984 5.986979 22 1 0 7.101940 5.200577 5.744881 23 1 0 5.753923 6.220023 5.215686 24 1 0 6.129621 6.067107 6.934825 25 1 0 3.495767 5.304545 5.095589 26 1 0 1.955572 3.382081 5.287850 27 1 0 1.155193 -0.328842 5.957728 28 1 0 4.088614 1.128942 4.060651 29 1 0 4.286134 0.965752 1.605474 30 1 0 2.383442 0.149490 0.243360 31 1 0 -0.995168 -1.187396 -0.339863 32 1 0 0.143429 0.169901 -0.571173 33 1 0 0.763955 -1.499668 -0.385764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420019 0.000000 3 C 2.398372 1.375353 0.000000 4 C 2.871868 2.466511 1.388656 0.000000 5 C 4.272297 3.712824 2.408210 1.403382 0.000000 6 C 5.067095 4.157338 2.788350 2.424291 1.386469 7 C 4.837916 3.638060 2.445493 2.828676 2.434611 8 C 3.642357 2.327094 1.410487 2.428556 2.786303 9 O 4.037092 2.618653 2.390578 3.661216 4.147926 10 H 3.393427 2.039543 2.349642 3.733188 4.515746 11 C 6.104978 4.790147 3.777896 4.306199 3.814280 12 N 7.294431 6.008013 4.930362 5.276386 4.530165 13 C 7.787796 6.622388 5.413095 5.446764 4.449330 14 C 7.668755 6.588077 5.422058 5.390390 4.464056 15 C 8.582395 7.630825 6.428583 6.163205 5.111913 16 C 9.524385 8.597611 7.314399 6.910965 5.690741 17 C 9.608662 8.610145 7.293195 6.942223 5.665476 18 C 8.826183 7.723068 6.446079 6.291300 5.113770 19 H 9.159111 8.030106 6.776898 6.673406 5.521333 20 H 10.468573 9.502723 8.164152 7.736595 6.406288 21 C 10.658251 9.835349 8.553930 8.013555 6.773236 22 H 10.971472 10.213383 8.889755 8.221617 6.908495 23 H 10.506732 9.771443 8.539156 7.951636 6.791476 24 H 11.570343 10.684780 9.423160 8.972593 7.750853 25 H 8.728248 7.863593 6.739699 6.449247 5.511417 26 H 7.072187 5.973035 4.937253 5.085414 4.409674 27 H 6.157245 4.774602 4.008783 4.803377 4.560295 28 H 6.130779 5.239602 3.871049 3.403430 2.142374 29 H 4.938864 4.609346 3.389071 2.154205 1.085724 30 H 2.595213 2.763691 2.155045 1.084525 2.161080 31 H 1.091236 2.016675 3.276893 3.937037 5.328917 32 H 1.097351 2.084735 2.721893 2.859475 4.209791 33 H 1.097409 2.085263 2.717745 2.859790 4.202533 6 7 8 9 10 6 C 0.000000 7 C 1.411134 0.000000 8 C 2.414086 1.403724 0.000000 9 O 3.666669 2.397151 1.361778 0.000000 10 H 4.303042 3.181190 1.889229 0.973948 0.000000 11 C 2.553654 1.480912 2.469344 2.781940 3.741700 12 N 3.156245 2.515921 3.684019 4.000985 4.969817 13 C 3.136384 3.065225 4.382016 4.976488 5.905114 14 C 3.371165 3.412417 4.554221 5.193517 6.040110 15 C 4.223358 4.597095 5.741720 6.493754 7.297689 16 C 4.796855 5.358109 6.636889 7.460263 8.303061 17 C 4.616697 5.124162 6.502622 7.293068 8.188932 18 C 3.875173 4.112936 5.501243 6.178609 7.107516 19 H 4.265597 4.416255 5.783245 6.388332 7.324882 20 H 5.420199 6.010615 7.406559 8.220220 9.118296 21 C 6.061861 6.758481 7.999620 8.876055 9.684768 22 H 6.289187 7.141960 8.415793 9.383751 10.184011 23 H 6.237833 6.971785 8.105794 9.009892 9.755637 24 H 6.945218 7.513011 8.767794 9.543087 10.384642 25 H 4.812946 5.192291 6.179205 6.916854 7.644205 26 H 3.425014 3.190459 4.071605 4.579881 5.365843 27 H 3.431242 2.163901 2.620061 2.412414 3.353386 28 H 1.082813 2.157028 3.395285 4.546793 5.271126 29 H 2.146274 3.416903 3.871987 5.233585 5.581057 30 H 3.403688 3.913161 3.416589 4.542616 4.439576 31 H 6.035055 5.646160 4.341868 4.429322 3.612604 32 H 5.135868 5.085036 4.024452 4.572959 4.028265 33 H 5.125122 5.073905 4.011850 4.559464 4.001220 11 12 13 14 15 11 C 0.000000 12 N 1.279890 0.000000 13 C 2.382023 1.406457 0.000000 14 C 3.108741 2.458873 1.404228 0.000000 15 C 4.446265 3.724659 2.427484 1.393733 0.000000 16 C 5.126886 4.240740 2.837328 2.438961 1.400215 17 C 4.698615 3.702370 2.428006 2.780671 2.397184 18 C 3.468907 2.424648 1.405055 2.413808 2.778509 19 H 3.632536 2.630490 2.150838 3.395279 3.864617 20 H 5.574390 4.566794 3.407469 3.868950 3.387561 21 C 6.623652 5.750955 4.348443 3.827069 2.538979 22 H 7.087639 6.250717 4.864692 4.548473 3.366153 23 H 6.999306 6.250823 4.860969 4.056796 2.672493 24 H 7.203075 6.209001 4.851073 4.379301 3.144593 25 H 5.190625 4.598888 3.406636 2.144657 1.088228 26 H 3.006447 2.694654 2.154955 1.086068 2.156727 27 H 1.092373 2.004675 3.326616 4.074445 5.443618 28 H 2.781864 2.938582 2.556400 2.942116 3.608793 29 H 4.695517 5.238886 4.925416 4.885704 5.267231 30 H 5.390532 6.349272 6.452567 6.318247 6.971704 31 H 6.797948 8.021159 8.616180 8.496472 9.463010 32 H 6.425049 7.529155 7.846285 7.545756 8.326193 33 H 6.384990 7.568839 8.045348 8.050728 8.931157 16 17 18 19 20 16 C 0.000000 17 C 1.402547 0.000000 18 C 2.438087 1.392019 0.000000 19 H 3.422591 2.159067 1.086239 0.000000 20 H 2.156384 1.088329 2.143919 2.476183 0.000000 21 C 1.511250 2.537163 3.823536 4.694829 2.738205 22 H 2.168757 2.756496 4.116331 4.837315 2.597692 23 H 2.166001 3.428070 4.593036 5.548694 3.768839 24 H 2.170654 2.992048 4.262072 5.059112 3.037958 25 H 2.153701 3.387531 3.866635 4.952659 4.293005 26 H 3.420267 3.866717 3.398400 4.291482 4.954994 27 H 6.135222 5.645042 4.345602 4.341270 6.477417 28 H 3.931322 3.630964 2.991250 3.410751 4.374267 29 H 5.666130 5.689132 5.363702 5.790654 6.315541 30 H 7.694276 7.794185 7.241793 7.636158 8.548622 31 H 10.458955 10.544543 9.709701 10.022223 11.427401 32 H 9.305511 9.539353 8.891585 9.338383 10.416514 33 H 9.747861 9.732828 8.956203 9.206065 10.515341 21 22 23 24 25 21 C 0.000000 22 H 1.096304 0.000000 23 H 1.095214 1.771007 0.000000 24 H 1.098568 1.764155 1.766344 0.000000 25 H 2.741344 3.665634 2.439630 3.301738 0.000000 26 H 4.694883 5.477308 4.742003 5.229203 2.470836 27 H 7.641327 8.123027 8.036578 8.161361 6.160895 28 H 5.186869 5.338068 5.479641 6.067294 4.342605 29 H 6.565116 6.557225 6.541820 7.604225 5.624118 30 H 8.684988 8.834276 8.540231 9.686473 7.166309 31 H 11.618549 11.974701 11.457933 12.502460 9.584255 32 H 10.334770 10.659320 10.078163 11.267277 8.349547 33 H 10.865538 11.074662 10.764277 11.816830 9.154525 26 27 28 29 30 26 H 0.000000 27 H 3.854905 0.000000 28 H 3.336542 3.785366 0.000000 29 H 4.982977 5.515513 2.468509 0.000000 30 H 6.006629 5.864418 4.294025 2.478281 0.000000 31 H 7.826758 6.709756 7.111595 6.025989 3.680003 32 H 6.923158 6.625629 6.159386 4.746913 2.383598 33 H 7.579005 6.462491 6.142764 4.738045 2.395466 31 32 33 31 H 0.000000 32 H 1.786663 0.000000 33 H 1.787214 1.790779 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 -5.346415 -1.272119 -0.330915 2 8 0 -4.413812 -0.206103 -0.432482 3 6 0 -3.134217 -0.416950 0.025532 4 6 0 -2.640588 -1.592074 0.576694 5 6 0 -1.305067 -1.639189 1.005235 6 6 0 -0.480401 -0.532467 0.873362 7 6 0 -0.961448 0.668643 0.310133 8 6 0 -2.301985 0.714488 -0.103750 9 8 0 -2.811696 1.854038 -0.647862 10 1 0 -3.751761 1.680665 -0.834392 11 6 0 -0.171227 1.918248 0.225632 12 7 0 1.092658 2.116084 0.185946 13 6 0 2.060193 1.106054 0.038176 14 6 0 2.120695 0.293724 -1.105641 15 6 0 3.160015 -0.620952 -1.265864 16 6 0 4.164503 -0.766663 -0.301304 17 6 0 4.098697 0.054221 0.834019 18 6 0 3.081044 0.989993 0.996597 19 1 0 3.055482 1.635419 1.869917 20 1 0 4.867400 -0.030551 1.599766 21 6 0 5.300116 -1.745694 -0.490403 22 1 0 5.553227 -2.255040 0.446817 23 1 0 5.047989 -2.512132 -1.231010 24 1 0 6.212724 -1.243342 -0.839174 25 1 0 3.187544 -1.237811 -2.161949 26 1 0 1.353303 0.391347 -1.867955 27 1 0 -0.782639 2.823485 0.225549 28 1 0 0.544334 -0.579318 1.220070 29 1 0 -0.920390 -2.553296 1.447080 30 1 0 -3.275459 -2.465215 0.680420 31 1 0 -6.284457 -0.893734 -0.740424 32 1 0 -5.018376 -2.142474 -0.913197 33 1 0 -5.496962 -1.569665 0.714603 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9978989 0.1968972 0.1784191 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1214.9526718818 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.62D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93704/Gau-91857.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001949 0.000220 -0.000352 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) = -785.799484357 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0095 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 0.000006600 0.000015359 0.000040944 2 8 -0.000121339 -0.000012407 -0.000038068 3 6 0.000203487 0.000040322 -0.000091496 4 6 -0.000093149 -0.000095502 0.000013961 5 6 0.000007449 0.000049658 0.000078525 6 6 0.000125219 -0.000017765 -0.000074066 7 6 0.000001888 0.000014469 -0.000188637 8 6 -0.000079307 0.000072423 0.000142258 9 8 0.000022300 -0.000031761 -0.000075263 10 1 0.000014202 -0.000004665 0.000006013 11 6 -0.000047979 -0.000205583 0.000201053 12 7 -0.000238102 0.000234675 -0.000166613 13 6 0.000230762 -0.000093027 0.000200947 14 6 -0.000030569 0.000098463 0.000016486 15 6 -0.000062509 -0.000037151 0.000009757 16 6 0.000059198 -0.000018381 0.000051819 17 6 0.000006436 0.000087247 -0.000054673 18 6 -0.000114803 -0.000092590 -0.000099235 19 1 0.000040163 0.000005914 0.000007926 20 1 -0.000001067 -0.000013688 0.000006409 21 6 0.000006945 -0.000016196 -0.000001087 22 1 -0.000000782 0.000000856 0.000008786 23 1 0.000008135 0.000002263 -0.000010303 24 1 -0.000013566 0.000006479 -0.000003437 25 1 -0.000003610 -0.000005003 -0.000010882 26 1 -0.000003916 -0.000019806 -0.000000564 27 1 0.000116001 0.000051547 0.000058146 28 1 -0.000017468 -0.000027321 -0.000009361 29 1 -0.000001685 0.000012963 0.000006965 30 1 -0.000024535 0.000002987 0.000002221 31 1 0.000001553 -0.000005474 -0.000004210 32 1 -0.000002025 0.000000052 -0.000023580 33 1 0.000006076 0.000000637 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238102 RMS 0.000078504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218315 RMS 0.000042273 Search for a local minimum. Step number 7 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.24D-05 DEPred=-8.74D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 1.5914D+00 1.0200D-01 Trust test= 1.42D+00 RLast= 3.40D-02 DXMaxT set to 9.46D-01 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00395 0.00613 0.01096 0.01437 0.01477 Eigenvalues --- 0.01822 0.02001 0.02014 0.02022 0.02052 Eigenvalues --- 0.02068 0.02088 0.02096 0.02098 0.02119 Eigenvalues --- 0.02123 0.02130 0.02136 0.02149 0.02157 Eigenvalues --- 0.02189 0.02214 0.02233 0.02291 0.03811 Eigenvalues --- 0.05349 0.07034 0.07063 0.10099 0.10651 Eigenvalues --- 0.15683 0.15913 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16009 0.16043 0.16115 Eigenvalues --- 0.20199 0.21627 0.22198 0.22306 0.22822 Eigenvalues --- 0.23029 0.23919 0.24083 0.24907 0.24988 Eigenvalues --- 0.24990 0.25011 0.25561 0.31226 0.32953 Eigenvalues --- 0.33836 0.33961 0.33967 0.34083 0.34209 Eigenvalues --- 0.34426 0.34667 0.35000 0.35006 0.35217 Eigenvalues --- 0.35291 0.35308 0.35367 0.35467 0.38801 Eigenvalues --- 0.41102 0.41612 0.41767 0.42440 0.42562 Eigenvalues --- 0.43975 0.44913 0.45181 0.45594 0.45953 Eigenvalues --- 0.46399 0.46689 0.47034 0.47404 0.49980 Eigenvalues --- 0.52626 0.53276 0.76190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-5.75276169D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55709 -0.47369 -0.03386 -0.07701 0.02160 RFO-DIIS coefs: 0.00587 Iteration 1 RMS(Cart)= 0.00802351 RMS(Int)= 0.00001847 Iteration 2 RMS(Cart)= 0.00004075 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68345 -0.00001 0.00001 -0.00004 -0.00003 2.68341 R2 2.06214 0.00000 -0.00002 0.00002 -0.00000 2.06214 R3 2.07369 0.00001 -0.00003 0.00005 0.00003 2.07372 R4 2.07380 0.00000 -0.00003 0.00004 0.00000 2.07380 R5 2.59904 0.00010 0.00017 0.00015 0.00032 2.59936 R6 2.62418 -0.00011 -0.00033 -0.00011 -0.00044 2.62374 R7 2.66543 0.00006 0.00047 -0.00012 0.00035 2.66579 R8 2.65201 0.00006 0.00025 0.00005 0.00030 2.65231 R9 2.04946 -0.00000 -0.00001 -0.00001 -0.00002 2.04944 R10 2.62005 -0.00005 -0.00018 -0.00005 -0.00023 2.61982 R11 2.05172 -0.00000 -0.00009 0.00005 -0.00004 2.05168 R12 2.66666 0.00008 0.00059 -0.00020 0.00039 2.66704 R13 2.04622 -0.00003 -0.00012 0.00003 -0.00009 2.04613 R14 2.65265 0.00001 -0.00051 0.00047 -0.00004 2.65261 R15 2.79852 0.00022 -0.00132 0.00136 0.00004 2.79856 R16 2.57339 -0.00005 -0.00091 0.00040 -0.00051 2.57288 R17 1.84049 -0.00001 0.00008 -0.00007 0.00001 1.84051 R18 2.41864 -0.00002 -0.00037 0.00013 -0.00024 2.41840 R19 2.06429 -0.00009 0.00067 -0.00078 -0.00011 2.06418 R20 2.65782 -0.00001 -0.00034 0.00002 -0.00032 2.65750 R21 2.65361 0.00004 0.00042 -0.00020 0.00022 2.65383 R22 2.65517 -0.00008 -0.00012 -0.00014 -0.00026 2.65491 R23 2.63377 -0.00005 -0.00003 -0.00011 -0.00014 2.63363 R24 2.05237 0.00000 -0.00003 0.00005 0.00002 2.05239 R25 2.64602 0.00004 -0.00005 0.00013 0.00009 2.64611 R26 2.05645 0.00000 0.00001 0.00000 0.00001 2.05646 R27 2.65043 -0.00004 -0.00009 -0.00005 -0.00014 2.65029 R28 2.85585 -0.00000 -0.00005 0.00002 -0.00003 2.85582 R29 2.63053 0.00006 0.00005 0.00012 0.00017 2.63070 R30 2.05664 0.00000 0.00002 0.00000 0.00002 2.05666 R31 2.05269 0.00001 0.00006 0.00000 0.00006 2.05276 R32 2.07171 -0.00000 0.00000 -0.00001 -0.00001 2.07170 R33 2.06965 0.00001 0.00002 0.00002 0.00003 2.06969 R34 2.07599 -0.00000 0.00001 -0.00000 0.00001 2.07600 A1 1.85189 0.00000 -0.00006 0.00004 -0.00002 1.85187 A2 1.94028 0.00003 -0.00024 0.00041 0.00017 1.94045 A3 1.94098 -0.00001 0.00004 -0.00010 -0.00006 1.94091 A4 1.91013 -0.00001 0.00007 -0.00010 -0.00002 1.91011 A5 1.91093 -0.00000 0.00010 -0.00012 -0.00002 1.91091 A6 1.90868 -0.00001 0.00009 -0.00013 -0.00004 1.90864 A7 2.06249 -0.00003 0.00037 -0.00037 0.00000 2.06249 A8 2.20511 0.00001 -0.00021 0.00020 -0.00002 2.20510 A9 1.97736 -0.00003 -0.00068 0.00029 -0.00039 1.97696 A10 2.10070 0.00002 0.00090 -0.00048 0.00042 2.10112 A11 2.08047 0.00000 -0.00040 0.00024 -0.00016 2.08031 A12 2.10733 -0.00002 -0.00014 -0.00009 -0.00023 2.10710 A13 2.09538 0.00002 0.00053 -0.00014 0.00040 2.09577 A14 2.10620 0.00001 -0.00043 0.00035 -0.00008 2.10612 A15 2.08255 0.00000 0.00056 -0.00029 0.00027 2.08282 A16 2.09442 -0.00001 -0.00012 -0.00007 -0.00019 2.09423 A17 2.11137 -0.00001 0.00075 -0.00053 0.00022 2.11159 A18 2.09197 0.00001 -0.00055 0.00045 -0.00011 2.09187 A19 2.07972 -0.00000 -0.00022 0.00010 -0.00012 2.07960 A20 2.06125 -0.00002 -0.00034 0.00021 -0.00013 2.06112 A21 2.16409 0.00000 0.00034 -0.00019 0.00014 2.16423 A22 2.05466 0.00001 0.00022 -0.00006 0.00016 2.05482 A23 2.10627 -0.00001 -0.00048 0.00022 -0.00026 2.10601 A24 2.07948 -0.00007 0.00018 -0.00053 -0.00035 2.07914 A25 2.09739 0.00008 0.00030 0.00032 0.00062 2.09800 A26 1.86381 -0.00001 0.00030 -0.00024 0.00006 1.86387 A27 2.29046 -0.00001 -0.00045 -0.00014 -0.00060 2.28986 A28 1.98296 0.00010 0.00071 0.00041 0.00111 1.98407 A29 2.00933 -0.00009 -0.00012 -0.00032 -0.00044 2.00889 A30 2.17922 0.00022 0.00145 -0.00036 0.00109 2.18031 A31 2.13017 -0.00012 -0.00161 0.00010 -0.00152 2.12865 A32 2.07998 0.00010 0.00182 -0.00026 0.00156 2.08154 A33 2.06751 0.00002 -0.00031 0.00036 0.00005 2.06756 A34 2.10066 0.00000 0.00032 -0.00022 0.00009 2.10076 A35 2.08208 -0.00002 -0.00049 0.00011 -0.00039 2.08169 A36 2.10041 0.00002 0.00018 0.00012 0.00030 2.10071 A37 2.12241 -0.00000 -0.00011 0.00007 -0.00005 2.12236 A38 2.07777 -0.00001 0.00003 -0.00009 -0.00007 2.07771 A39 2.08300 0.00001 0.00009 0.00002 0.00011 2.08311 A40 2.05223 -0.00001 -0.00018 0.00004 -0.00014 2.05209 A41 2.11798 0.00001 0.00016 -0.00006 0.00010 2.11808 A42 2.11263 0.00001 0.00001 0.00004 0.00005 2.11268 A43 2.12033 0.00002 0.00039 -0.00008 0.00030 2.12064 A44 2.08382 0.00000 -0.00015 0.00015 -0.00001 2.08381 A45 2.07893 -0.00003 -0.00023 -0.00006 -0.00029 2.07864 A46 2.10252 -0.00003 -0.00008 -0.00014 -0.00022 2.10230 A47 2.07400 0.00005 0.00034 0.00026 0.00060 2.07460 A48 2.10661 -0.00003 -0.00026 -0.00011 -0.00037 2.10623 A49 1.94712 0.00000 0.00007 -0.00001 0.00006 1.94718 A50 1.94441 0.00001 -0.00005 0.00008 0.00003 1.94444 A51 1.94736 -0.00001 0.00007 -0.00008 -0.00001 1.94735 A52 1.88190 -0.00000 -0.00003 -0.00001 -0.00004 1.88186 A53 1.86718 0.00000 -0.00001 0.00004 0.00003 1.86722 A54 1.87189 -0.00000 -0.00006 -0.00002 -0.00008 1.87181 D1 3.13628 -0.00001 -0.00084 -0.00034 -0.00117 3.13511 D2 -1.07163 -0.00001 -0.00091 -0.00021 -0.00112 -1.07275 D3 1.05966 -0.00000 -0.00094 -0.00016 -0.00110 1.05856 D4 0.01294 0.00001 0.00056 0.00036 0.00092 0.01386 D5 -3.12364 0.00000 0.00028 0.00009 0.00036 -3.12327 D6 -3.13437 -0.00002 0.00176 -0.00228 -0.00052 -3.13490 D7 0.00369 0.00000 -0.00041 0.00040 -0.00002 0.00367 D8 0.00188 -0.00001 0.00205 -0.00198 0.00007 0.00195 D9 3.13994 0.00001 -0.00012 0.00070 0.00058 3.14052 D10 -3.13631 0.00001 -0.00076 0.00094 0.00018 -3.13613 D11 -0.00477 0.00003 -0.00081 0.00175 0.00094 -0.00383 D12 0.00997 0.00000 -0.00102 0.00068 -0.00034 0.00963 D13 3.14151 0.00002 -0.00107 0.00149 0.00042 -3.14125 D14 -0.00850 0.00001 -0.00172 0.00212 0.00039 -0.00811 D15 3.12921 0.00001 -0.00095 0.00157 0.00062 3.12983 D16 3.13660 -0.00000 0.00044 -0.00055 -0.00011 3.13649 D17 -0.00887 -0.00001 0.00121 -0.00110 0.00011 -0.00876 D18 0.00336 -0.00002 0.00033 -0.00093 -0.00060 0.00277 D19 3.12793 -0.00001 -0.00122 0.00043 -0.00078 3.12715 D20 -3.13433 -0.00001 -0.00045 -0.00037 -0.00082 -3.13514 D21 -0.00976 -0.00001 -0.00199 0.00099 -0.00101 -0.01077 D22 0.00827 0.00001 0.00071 -0.00039 0.00032 0.00859 D23 3.06209 0.00002 0.00352 -0.00087 0.00265 3.06474 D24 -3.11641 0.00001 0.00225 -0.00175 0.00050 -3.11591 D25 -0.06260 0.00001 0.00506 -0.00222 0.00284 -0.05976 D26 -0.01484 -0.00000 -0.00036 0.00052 0.00015 -0.01470 D27 3.13690 -0.00002 -0.00031 -0.00030 -0.00062 3.13629 D28 -3.07424 -0.00001 -0.00300 0.00097 -0.00204 -3.07628 D29 0.07751 -0.00002 -0.00295 0.00015 -0.00280 0.07471 D30 0.45087 0.00003 -0.00140 -0.00003 -0.00143 0.44944 D31 -2.65702 0.00004 -0.00567 0.00162 -0.00405 -2.66107 D32 -2.77819 0.00003 0.00136 -0.00049 0.00088 -2.77731 D33 0.39710 0.00004 -0.00290 0.00116 -0.00174 0.39537 D34 0.04210 0.00000 0.00209 -0.00119 0.00090 0.04300 D35 -3.10949 0.00002 0.00203 -0.00038 0.00165 -3.10784 D36 0.15544 -0.00001 -0.00413 -0.00085 -0.00498 0.15046 D37 -3.02026 -0.00002 0.00020 -0.00251 -0.00231 -3.02257 D38 1.08469 0.00013 0.01246 0.00128 0.01374 1.09843 D39 -2.17145 0.00015 0.01137 0.00337 0.01473 -2.15672 D40 3.04806 0.00001 -0.00089 0.00115 0.00026 3.04832 D41 -0.08507 0.00001 -0.00118 0.00106 -0.00012 -0.08518 D42 0.02023 -0.00001 0.00006 -0.00088 -0.00082 0.01941 D43 -3.11290 -0.00001 -0.00022 -0.00097 -0.00120 -3.11410 D44 -3.07244 0.00000 0.00142 -0.00106 0.00036 -3.07208 D45 0.08031 0.00000 0.00207 -0.00171 0.00036 0.08067 D46 -0.04127 0.00001 0.00027 0.00094 0.00121 -0.04005 D47 3.11148 0.00001 0.00093 0.00028 0.00121 3.11269 D48 0.00626 0.00000 -0.00036 0.00023 -0.00013 0.00613 D49 -3.13859 -0.00000 -0.00050 0.00011 -0.00040 -3.13899 D50 3.13930 0.00001 -0.00008 0.00032 0.00025 3.13955 D51 -0.00555 0.00000 -0.00022 0.00020 -0.00002 -0.00557 D52 -0.01175 0.00001 0.00032 0.00038 0.00070 -0.01105 D53 -3.12551 -0.00000 0.00056 -0.00032 0.00023 -3.12528 D54 3.13311 0.00001 0.00046 0.00051 0.00097 3.13407 D55 0.01934 0.00000 0.00070 -0.00020 0.00050 0.01984 D56 -0.00965 -0.00000 0.00002 -0.00032 -0.00031 -0.00996 D57 -3.13572 -0.00000 -0.00018 -0.00040 -0.00058 -3.13630 D58 3.10420 0.00000 -0.00022 0.00037 0.00016 3.10436 D59 -0.02186 0.00000 -0.00041 0.00030 -0.00011 -0.02198 D60 -2.44987 -0.00001 -0.00146 -0.00110 -0.00255 -2.45242 D61 -0.34569 -0.00001 -0.00148 -0.00107 -0.00255 -0.34824 D62 1.74588 -0.00001 -0.00154 -0.00109 -0.00263 1.74325 D63 0.72051 -0.00001 -0.00121 -0.00183 -0.00303 0.71748 D64 2.82469 -0.00001 -0.00123 -0.00180 -0.00303 2.82166 D65 -1.36692 -0.00001 -0.00129 -0.00182 -0.00311 -1.37004 D66 0.03663 -0.00000 -0.00030 -0.00035 -0.00065 0.03598 D67 -3.11633 -0.00000 -0.00097 0.00033 -0.00064 -3.11697 D68 -3.12045 -0.00000 -0.00011 -0.00027 -0.00038 -3.12083 D69 0.00978 -0.00000 -0.00078 0.00040 -0.00037 0.00940 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.032330 0.001800 NO RMS Displacement 0.008020 0.001200 NO Predicted change in Energy=-2.872004D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009034 -0.797346 -0.070398 2 8 0 -0.023252 -0.643736 1.341199 3 6 0 1.109544 -0.159726 1.953222 4 6 0 2.287767 0.217780 1.323142 5 6 0 3.359298 0.686404 2.099118 6 6 0 3.245411 0.782628 3.477427 7 6 0 2.053948 0.410045 4.135814 8 6 0 0.990465 -0.070953 3.356055 9 8 0 -0.176462 -0.448380 3.947271 10 1 0 -0.758567 -0.774796 3.237911 11 6 0 1.890509 0.396514 5.607639 12 7 0 2.485849 1.057059 6.527990 13 6 0 3.372487 2.125970 6.306733 14 6 0 2.959859 3.318882 5.691198 15 6 0 3.835765 4.397963 5.587996 16 6 0 5.144516 4.330485 6.081297 17 6 0 5.544525 3.136958 6.699694 18 6 0 4.673607 2.059073 6.832477 19 1 0 4.990387 1.149103 7.334066 20 1 0 6.553896 3.054022 7.098161 21 6 0 6.083036 5.511062 5.985106 22 1 0 7.103355 5.195588 5.737529 23 1 0 5.755866 6.220333 5.217365 24 1 0 6.138695 6.061265 6.934336 25 1 0 3.492723 5.312936 5.109044 26 1 0 1.948218 3.393936 5.303228 27 1 0 1.148783 -0.323763 5.960053 28 1 0 4.084968 1.133203 4.064477 29 1 0 4.285532 0.971819 1.609860 30 1 0 2.385723 0.150882 0.245133 31 1 0 -0.988717 -1.194178 -0.341582 32 1 0 0.146599 0.165928 -0.572484 33 1 0 0.771256 -1.501874 -0.385195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420001 0.000000 3 C 2.398503 1.375524 0.000000 4 C 2.871886 2.466444 1.388424 0.000000 5 C 4.272467 3.712864 2.408031 1.403540 0.000000 6 C 5.067030 4.157180 2.788038 2.424269 1.386350 7 C 4.837965 3.638006 2.445454 2.828916 2.434840 8 C 3.642420 2.327090 1.410673 2.428806 2.786548 9 O 4.036270 2.617872 2.390265 3.660909 4.147892 10 H 3.392229 2.038476 2.349165 3.732520 4.515392 11 C 6.105216 4.790315 3.778104 4.306585 3.814590 12 N 7.293969 6.007586 4.929835 5.275800 4.529372 13 C 7.787699 6.622601 5.412796 5.445547 4.447083 14 C 7.678128 6.597256 5.431099 5.398931 4.471301 15 C 8.590177 7.638457 6.435556 6.169215 5.116148 16 C 9.523502 8.597513 7.313275 6.907634 5.685427 17 C 9.599735 8.602747 7.284653 6.930756 5.652055 18 C 8.816799 7.714907 6.436826 6.279759 5.100620 19 H 9.143794 8.016565 6.762208 6.656030 5.502656 20 H 10.454344 9.490779 8.151044 7.719777 6.387605 21 C 10.657319 9.835353 8.552750 8.009795 6.767346 22 H 10.965097 10.208524 8.884038 8.213116 6.898459 23 H 10.509155 9.774370 8.540965 7.951310 6.789063 24 H 11.571578 10.686899 9.423618 8.970032 7.745548 25 H 8.742109 7.876591 6.751946 6.461084 5.521075 26 H 7.090384 5.990590 4.955242 5.103367 4.425856 27 H 6.158828 4.775967 4.010379 4.805362 4.562196 28 H 6.130666 5.239392 3.870685 3.403358 2.142163 29 H 4.939282 4.609535 3.388980 2.154494 1.085700 30 H 2.594910 2.763320 2.154688 1.084515 2.161455 31 H 1.091235 2.016645 3.277029 3.937039 5.329056 32 H 1.097365 2.084847 2.722592 2.860190 4.210675 33 H 1.097410 2.085205 2.717352 2.859271 4.202182 6 7 8 9 10 6 C 0.000000 7 C 1.411339 0.000000 8 C 2.414149 1.403702 0.000000 9 O 3.666790 2.397325 1.361509 0.000000 10 H 4.302880 3.181245 1.889038 0.973954 0.000000 11 C 2.553947 1.480933 2.469461 2.782631 3.742350 12 N 3.155659 2.515486 3.683715 4.001794 4.970568 13 C 3.134595 3.065262 4.382579 4.978893 5.907429 14 C 3.378596 3.420706 4.563156 5.202889 6.050083 15 C 4.227726 4.602955 5.748783 6.502075 7.306724 16 C 4.793123 5.357832 6.637451 7.463540 8.306331 17 C 4.605627 5.117974 6.496929 7.291102 8.186252 18 C 3.863343 4.105350 5.494366 6.175346 7.103536 19 H 4.248872 4.404282 5.771697 6.381117 7.316443 20 H 5.405091 6.001303 7.397337 8.215390 9.112271 21 C 6.057942 6.758240 8.000318 8.879698 9.688479 22 H 6.282198 7.138868 8.412806 9.383770 10.183487 23 H 6.236859 6.973765 8.108872 9.015397 9.761552 24 H 6.941565 7.513533 8.769976 9.548782 10.390742 25 H 4.821518 5.201499 6.190358 6.928593 7.657355 26 H 3.440231 3.205876 4.088305 4.595245 5.382430 27 H 3.432694 2.164635 2.621027 2.413108 3.354321 28 H 1.082768 2.157102 3.395262 4.546969 5.271006 29 H 2.146031 3.417016 3.872214 5.233531 5.580694 30 H 3.403805 3.913392 3.416693 4.541997 4.438486 31 H 6.034934 5.646097 4.341809 4.428344 3.611318 32 H 5.136607 5.085827 4.025126 4.572738 4.027828 33 H 5.124475 5.073486 4.011551 4.558321 3.999488 11 12 13 14 15 11 C 0.000000 12 N 1.279764 0.000000 13 C 2.382438 1.406290 0.000000 14 C 3.112993 2.457793 1.404345 0.000000 15 C 4.449270 3.723909 2.427583 1.393656 0.000000 16 C 5.127284 4.240680 2.837393 2.438902 1.400261 17 C 4.696216 3.702832 2.427811 2.780406 2.397054 18 C 3.465539 2.425495 1.404918 2.413828 2.778690 19 H 3.627145 2.632668 2.151112 3.395585 3.864842 20 H 5.570563 4.567489 3.407198 3.868694 3.387479 21 C 6.624075 5.750880 4.348490 3.827044 2.539077 22 H 7.086731 6.250889 4.864764 4.548927 3.366855 23 H 7.000726 6.250612 4.861175 4.057165 2.673048 24 H 7.203931 6.208903 4.851014 4.378476 3.143675 25 H 5.194891 4.597792 3.406709 2.144551 1.088232 26 H 3.013393 2.692597 2.154832 1.086080 2.156848 27 H 1.092316 2.004238 3.326596 4.076904 5.445457 28 H 2.782033 2.938005 2.553610 2.947759 3.611353 29 H 4.695673 5.237760 4.922025 4.891159 5.269376 30 H 5.390922 6.348659 6.451175 6.326569 6.977571 31 H 6.798049 8.020704 8.616471 8.506080 9.471407 32 H 6.425598 7.528806 7.846766 7.555743 8.334961 33 H 6.385191 7.568362 8.044225 8.059295 8.937467 16 17 18 19 20 16 C 0.000000 17 C 1.402472 0.000000 18 C 2.438307 1.392109 0.000000 19 H 3.422628 2.158950 1.086272 0.000000 20 H 2.156321 1.088340 2.143828 2.475667 0.000000 21 C 1.511236 2.537124 3.823710 4.694706 2.738183 22 H 2.168785 2.755662 4.115862 4.836074 2.596061 23 H 2.166022 3.427706 4.593034 5.548312 3.768259 24 H 2.170637 2.993270 4.263145 5.060409 3.040188 25 H 2.153812 3.387468 3.866825 4.952901 4.293025 26 H 3.420356 3.866468 3.398265 4.291663 4.954754 27 H 6.135358 5.643245 4.343203 4.337646 6.474563 28 H 3.925916 3.617970 2.977508 3.392676 4.357567 29 H 5.657936 5.672680 5.348687 5.770164 6.293051 30 H 7.690307 7.781775 7.229710 7.617985 8.530291 31 H 10.459054 10.536676 9.701168 10.007808 11.414376 32 H 9.305670 9.531484 8.883200 9.324293 10.403524 33 H 9.744606 9.721035 8.944467 9.187804 10.497415 21 22 23 24 25 21 C 0.000000 22 H 1.096298 0.000000 23 H 1.095232 1.770989 0.000000 24 H 1.098571 1.764175 1.766310 0.000000 25 H 2.741617 3.666801 2.440680 3.300432 0.000000 26 H 4.695093 5.478139 4.742791 5.228312 2.470984 27 H 7.641510 8.122173 8.037537 8.161926 6.163656 28 H 5.181384 5.330360 5.477221 6.061327 4.348799 29 H 6.555801 6.543547 6.536274 7.595178 5.631886 30 H 8.680376 8.824484 8.539273 9.683122 7.178432 31 H 11.618817 11.969391 11.461512 12.505216 9.598706 32 H 10.335072 10.654116 10.081768 11.269984 8.364687 33 H 10.861723 11.065226 10.764177 11.814653 9.167044 26 27 28 29 30 26 H 0.000000 27 H 3.858990 0.000000 28 H 3.348301 3.786442 0.000000 29 H 4.997065 5.517419 2.468079 0.000000 30 H 6.024378 5.866483 4.294156 2.479050 0.000000 31 H 7.844760 6.710971 7.111423 6.026389 3.679710 32 H 6.941891 6.627081 6.160176 4.747931 2.383779 33 H 7.596865 6.464723 6.141979 4.738094 2.394874 31 32 33 31 H 0.000000 32 H 1.786658 0.000000 33 H 1.787199 1.790765 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 -5.345477 -1.274478 -0.331143 2 8 0 -4.414050 -0.207250 -0.430507 3 6 0 -3.133453 -0.418396 0.025075 4 6 0 -2.637750 -1.594982 0.570644 5 6 0 -1.301276 -1.642185 0.996714 6 6 0 -0.478444 -0.533862 0.868136 7 6 0 -0.961727 0.669058 0.310195 8 6 0 -2.302930 0.714838 -0.101460 9 8 0 -2.815707 1.855460 -0.639741 10 1 0 -3.756126 1.681575 -0.824026 11 6 0 -0.172176 1.919179 0.226700 12 7 0 1.091532 2.116822 0.184591 13 6 0 2.059789 1.107525 0.038129 14 6 0 2.128010 0.303986 -1.111590 15 6 0 3.167281 -0.610750 -1.271128 16 6 0 4.164349 -0.765218 -0.300188 17 6 0 4.090403 0.046405 0.841183 18 6 0 3.072488 0.982021 1.003781 19 1 0 3.040950 1.619619 1.882679 20 1 0 4.852854 -0.045569 1.612347 21 6 0 5.300336 -1.743979 -0.488323 22 1 0 5.547544 -2.259084 0.447318 23 1 0 5.052080 -2.505852 -1.234949 24 1 0 6.215346 -1.240278 -0.828766 25 1 0 3.200525 -1.220839 -2.171648 26 1 0 1.366179 0.408590 -1.878560 27 1 0 -0.783041 2.824715 0.227383 28 1 0 0.546693 -0.580645 1.213522 29 1 0 -0.914325 -2.557592 1.433799 30 1 0 -3.271590 -2.469200 0.671450 31 1 0 -6.284772 -0.895243 -0.736975 32 1 0 -5.018132 -2.142295 -0.917615 33 1 0 -5.493388 -1.576301 0.713526 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9973981 0.1969476 0.1784557 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1214.9589034531 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.62D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93704/Gau-91857.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001456 0.000161 -0.000203 Ang= -0.17 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) = -785.799487405 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0095 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 0.000014136 -0.000006293 0.000029942 2 8 -0.000031670 0.000001115 -0.000014262 3 6 -0.000040522 0.000010645 -0.000001340 4 6 0.000039727 0.000003954 0.000031739 5 6 -0.000060794 -0.000012346 -0.000017271 6 6 0.000026821 -0.000016827 0.000062992 7 6 0.000046087 0.000016206 -0.000208975 8 6 0.000111164 0.000008184 -0.000051847 9 8 -0.000097628 -0.000047744 0.000060929 10 1 0.000004483 0.000024338 0.000000333 11 6 -0.000060197 -0.000028581 0.000148497 12 7 -0.000097912 0.000024144 0.000053115 13 6 0.000117854 0.000073608 -0.000048622 14 6 -0.000025607 -0.000019314 0.000041288 15 6 -0.000018889 -0.000008789 0.000015387 16 6 0.000035660 -0.000036378 0.000011367 17 6 0.000025878 0.000067381 -0.000021219 18 6 -0.000073513 -0.000086742 -0.000011127 19 1 0.000004499 0.000013977 0.000008019 20 1 -0.000000619 -0.000007648 -0.000001794 21 6 0.000003046 0.000004374 -0.000003734 22 1 -0.000003391 -0.000003810 0.000011500 23 1 0.000006385 -0.000001783 -0.000007119 24 1 -0.000010030 0.000010204 -0.000002996 25 1 0.000002253 0.000002454 -0.000000652 26 1 -0.000000903 -0.000002933 0.000000387 27 1 0.000076298 0.000008291 -0.000035549 28 1 -0.000016990 0.000016934 -0.000007879 29 1 0.000007599 -0.000016529 -0.000020728 30 1 0.000016888 0.000012023 -0.000001019 31 1 -0.000001538 -0.000002355 -0.000007440 32 1 -0.000000840 0.000001854 -0.000004140 33 1 0.000002267 -0.000001613 -0.000007782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208975 RMS 0.000043708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157470 RMS 0.000024251 Search for a local minimum. Step number 8 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -3.05D-06 DEPred=-2.87D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 1.5914D+00 7.1491D-02 Trust test= 1.06D+00 RLast= 2.38D-02 DXMaxT set to 9.46D-01 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00347 0.00580 0.01006 0.01437 0.01478 Eigenvalues --- 0.01784 0.02003 0.02016 0.02028 0.02052 Eigenvalues --- 0.02069 0.02088 0.02095 0.02099 0.02119 Eigenvalues --- 0.02123 0.02130 0.02136 0.02155 0.02157 Eigenvalues --- 0.02199 0.02222 0.02249 0.02363 0.03704 Eigenvalues --- 0.05450 0.07033 0.07063 0.10099 0.10653 Eigenvalues --- 0.15853 0.15930 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16008 0.16031 0.16114 0.16169 Eigenvalues --- 0.20501 0.21793 0.22203 0.22345 0.22954 Eigenvalues --- 0.23533 0.23889 0.24120 0.24908 0.24986 Eigenvalues --- 0.25001 0.25073 0.25522 0.31228 0.33236 Eigenvalues --- 0.33836 0.33961 0.33967 0.34083 0.34209 Eigenvalues --- 0.34576 0.34667 0.35001 0.35006 0.35196 Eigenvalues --- 0.35293 0.35304 0.35399 0.35466 0.38395 Eigenvalues --- 0.41111 0.41640 0.41784 0.42338 0.42533 Eigenvalues --- 0.44384 0.44983 0.45192 0.45594 0.46077 Eigenvalues --- 0.46288 0.46448 0.46972 0.47607 0.49938 Eigenvalues --- 0.52627 0.53996 0.76038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-8.94503958D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29290 -0.17000 -0.17401 0.03334 0.02192 RFO-DIIS coefs: -0.00354 -0.00060 Iteration 1 RMS(Cart)= 0.00315177 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000517 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68341 -0.00001 -0.00002 -0.00001 -0.00003 2.68339 R2 2.06214 0.00000 -0.00000 0.00001 0.00001 2.06215 R3 2.07372 0.00000 0.00001 0.00000 0.00001 2.07373 R4 2.07380 0.00000 0.00001 0.00001 0.00001 2.07382 R5 2.59936 0.00002 0.00016 -0.00007 0.00009 2.59946 R6 2.62374 0.00002 -0.00023 0.00019 -0.00003 2.62371 R7 2.66579 -0.00001 0.00010 -0.00006 0.00005 2.66583 R8 2.65231 -0.00004 0.00022 -0.00025 -0.00003 2.65228 R9 2.04944 0.00000 -0.00001 0.00001 0.00000 2.04944 R10 2.61982 0.00002 -0.00011 0.00011 -0.00000 2.61982 R11 2.05168 0.00001 -0.00004 0.00006 0.00002 2.05170 R12 2.66704 -0.00003 0.00008 -0.00008 -0.00000 2.66704 R13 2.04613 -0.00001 -0.00003 -0.00002 -0.00005 2.04608 R14 2.65261 0.00000 -0.00016 0.00013 -0.00003 2.65259 R15 2.79856 0.00016 -0.00000 0.00037 0.00036 2.79892 R16 2.57288 0.00011 -0.00017 0.00028 0.00011 2.57299 R17 1.84051 -0.00001 0.00002 -0.00003 -0.00002 1.84049 R18 2.41840 0.00003 -0.00005 0.00001 -0.00003 2.41837 R19 2.06418 -0.00007 -0.00004 -0.00015 -0.00019 2.06399 R20 2.65750 0.00004 -0.00000 0.00003 0.00002 2.65753 R21 2.65383 -0.00004 0.00009 -0.00014 -0.00006 2.65377 R22 2.65491 -0.00004 -0.00011 -0.00001 -0.00012 2.65479 R23 2.63363 -0.00000 -0.00007 0.00004 -0.00003 2.63360 R24 2.05239 0.00000 -0.00000 0.00001 0.00001 2.05240 R25 2.64611 0.00002 0.00003 0.00002 0.00005 2.64616 R26 2.05646 0.00000 -0.00000 0.00001 0.00001 2.05647 R27 2.65029 -0.00003 -0.00008 -0.00001 -0.00009 2.65020 R28 2.85582 0.00000 -0.00001 0.00002 0.00001 2.85583 R29 2.63070 0.00005 0.00007 0.00007 0.00015 2.63085 R30 2.05666 -0.00000 0.00001 -0.00001 0.00000 2.05667 R31 2.05276 -0.00001 0.00003 -0.00004 -0.00001 2.05275 R32 2.07170 -0.00001 -0.00001 -0.00001 -0.00002 2.07168 R33 2.06969 0.00000 0.00001 0.00000 0.00001 2.06970 R34 2.07600 0.00000 0.00000 0.00001 0.00001 2.07601 A1 1.85187 0.00001 -0.00001 0.00006 0.00005 1.85192 A2 1.94045 0.00000 0.00000 0.00000 0.00001 1.94046 A3 1.94091 0.00001 0.00004 0.00001 0.00005 1.94096 A4 1.91011 -0.00001 -0.00000 -0.00004 -0.00004 1.91007 A5 1.91091 -0.00001 -0.00000 -0.00003 -0.00003 1.91088 A6 1.90864 -0.00001 -0.00002 -0.00001 -0.00003 1.90861 A7 2.06249 -0.00003 -0.00001 -0.00009 -0.00010 2.06240 A8 2.20510 0.00001 0.00003 0.00002 0.00005 2.20514 A9 1.97696 0.00003 -0.00012 0.00014 0.00002 1.97698 A10 2.10112 -0.00004 0.00009 -0.00016 -0.00007 2.10105 A11 2.08031 0.00002 -0.00006 0.00010 0.00004 2.08034 A12 2.10710 0.00001 -0.00018 0.00024 0.00006 2.10716 A13 2.09577 -0.00003 0.00024 -0.00034 -0.00010 2.09568 A14 2.10612 0.00002 0.00001 0.00007 0.00008 2.10620 A15 2.08282 -0.00003 0.00015 -0.00027 -0.00012 2.08270 A16 2.09423 0.00001 -0.00016 0.00020 0.00004 2.09427 A17 2.11159 -0.00004 -0.00005 -0.00009 -0.00014 2.11145 A18 2.09187 0.00002 0.00008 -0.00001 0.00007 2.09194 A19 2.07960 0.00002 -0.00004 0.00011 0.00007 2.07967 A20 2.06112 0.00003 0.00007 0.00003 0.00010 2.06123 A21 2.16423 0.00003 0.00025 0.00001 0.00026 2.16449 A22 2.05482 -0.00006 -0.00032 -0.00003 -0.00035 2.05447 A23 2.10601 0.00001 -0.00007 0.00006 -0.00001 2.10600 A24 2.07914 0.00001 -0.00003 0.00003 0.00001 2.07914 A25 2.09800 -0.00002 0.00010 -0.00009 0.00000 2.09800 A26 1.86387 -0.00001 0.00010 -0.00018 -0.00008 1.86379 A27 2.28986 0.00007 -0.00055 0.00062 0.00007 2.28993 A28 1.98407 -0.00005 0.00061 -0.00065 -0.00003 1.98404 A29 2.00889 -0.00002 -0.00007 0.00003 -0.00004 2.00885 A30 2.18031 0.00002 0.00053 -0.00038 0.00015 2.18046 A31 2.12865 -0.00001 -0.00052 0.00009 -0.00043 2.12823 A32 2.08154 -0.00002 0.00054 -0.00026 0.00028 2.08182 A33 2.06756 0.00003 -0.00003 0.00016 0.00012 2.06769 A34 2.10076 -0.00001 0.00006 -0.00012 -0.00005 2.10070 A35 2.08169 0.00000 -0.00017 0.00009 -0.00008 2.08161 A36 2.10071 0.00001 0.00011 0.00002 0.00013 2.10084 A37 2.12236 0.00001 -0.00001 0.00004 0.00003 2.12239 A38 2.07771 -0.00000 -0.00003 0.00002 -0.00001 2.07770 A39 2.08311 -0.00001 0.00004 -0.00006 -0.00002 2.08310 A40 2.05209 -0.00000 -0.00007 0.00003 -0.00004 2.05205 A41 2.11808 -0.00001 0.00005 -0.00009 -0.00003 2.11805 A42 2.11268 0.00002 0.00001 0.00005 0.00007 2.11275 A43 2.12064 -0.00001 0.00011 -0.00006 0.00005 2.12068 A44 2.08381 0.00001 -0.00001 0.00005 0.00004 2.08386 A45 2.07864 -0.00000 -0.00010 0.00001 -0.00009 2.07855 A46 2.10230 -0.00001 -0.00005 -0.00006 -0.00011 2.10219 A47 2.07460 0.00002 0.00021 0.00001 0.00023 2.07483 A48 2.10623 -0.00000 -0.00017 0.00005 -0.00012 2.10612 A49 1.94718 -0.00001 0.00002 -0.00005 -0.00002 1.94716 A50 1.94444 0.00000 0.00001 0.00001 0.00002 1.94446 A51 1.94735 0.00000 -0.00000 0.00002 0.00002 1.94737 A52 1.88186 0.00000 -0.00002 0.00002 0.00000 1.88186 A53 1.86722 0.00000 0.00001 0.00002 0.00003 1.86725 A54 1.87181 -0.00000 -0.00003 -0.00002 -0.00005 1.87176 D1 3.13511 -0.00000 -0.00043 0.00004 -0.00038 3.13472 D2 -1.07275 -0.00000 -0.00043 0.00004 -0.00040 -1.07315 D3 1.05856 -0.00000 -0.00043 0.00004 -0.00040 1.05816 D4 0.01386 0.00001 0.00018 0.00033 0.00051 0.01437 D5 -3.12327 0.00002 0.00037 0.00058 0.00095 -3.12232 D6 -3.13490 0.00000 0.00020 0.00002 0.00022 -3.13467 D7 0.00367 0.00001 0.00023 0.00010 0.00033 0.00400 D8 0.00195 -0.00001 -0.00000 -0.00025 -0.00025 0.00170 D9 3.14052 -0.00000 0.00003 -0.00017 -0.00014 3.14037 D10 -3.13613 -0.00000 0.00016 -0.00022 -0.00006 -3.13619 D11 -0.00383 -0.00001 -0.00025 0.00001 -0.00024 -0.00407 D12 0.00963 0.00001 0.00033 0.00002 0.00035 0.00998 D13 -3.14125 0.00000 -0.00008 0.00025 0.00017 -3.14108 D14 -0.00811 0.00000 -0.00005 0.00003 -0.00002 -0.00813 D15 3.12983 -0.00000 0.00021 -0.00028 -0.00007 3.12976 D16 3.13649 -0.00000 -0.00007 -0.00006 -0.00013 3.13636 D17 -0.00876 -0.00001 0.00018 -0.00036 -0.00018 -0.00894 D18 0.00277 0.00000 -0.00024 0.00043 0.00020 0.00296 D19 3.12715 0.00001 -0.00024 0.00055 0.00031 3.12746 D20 -3.13514 0.00001 -0.00050 0.00075 0.00025 -3.13490 D21 -0.01077 0.00001 -0.00050 0.00086 0.00036 -0.01040 D22 0.00859 -0.00000 0.00056 -0.00065 -0.00009 0.00849 D23 3.06474 -0.00001 0.00064 -0.00054 0.00010 3.06484 D24 -3.11591 -0.00001 0.00056 -0.00076 -0.00021 -3.11612 D25 -0.05976 -0.00001 0.00064 -0.00065 -0.00001 -0.05977 D26 -0.01470 -0.00000 -0.00060 0.00042 -0.00018 -0.01487 D27 3.13629 0.00000 -0.00019 0.00019 0.00000 3.13629 D28 -3.07628 -0.00000 -0.00071 0.00032 -0.00039 -3.07666 D29 0.07471 0.00000 -0.00029 0.00009 -0.00021 0.07450 D30 0.44944 -0.00000 -0.00040 -0.00009 -0.00049 0.44895 D31 -2.66107 0.00003 -0.00075 0.00009 -0.00066 -2.66173 D32 -2.77731 -0.00001 -0.00030 0.00003 -0.00027 -2.77758 D33 0.39537 0.00002 -0.00065 0.00020 -0.00044 0.39492 D34 0.04300 -0.00001 0.00049 -0.00094 -0.00045 0.04254 D35 -3.10784 -0.00002 0.00008 -0.00071 -0.00063 -3.10847 D36 0.15046 -0.00001 -0.00177 -0.00001 -0.00178 0.14868 D37 -3.02257 -0.00004 -0.00141 -0.00020 -0.00161 -3.02418 D38 1.09843 0.00004 0.00549 -0.00026 0.00524 1.10367 D39 -2.15672 0.00004 0.00540 -0.00038 0.00501 -2.15170 D40 3.04832 -0.00000 -0.00007 0.00007 0.00001 3.04833 D41 -0.08518 -0.00000 -0.00027 0.00002 -0.00024 -0.08543 D42 0.01941 0.00001 -0.00001 0.00023 0.00022 0.01963 D43 -3.11410 0.00001 -0.00020 0.00018 -0.00003 -3.11413 D44 -3.07208 0.00000 0.00028 -0.00010 0.00019 -3.07190 D45 0.08067 0.00000 0.00030 -0.00022 0.00007 0.08074 D46 -0.04005 -0.00001 0.00015 -0.00022 -0.00007 -0.04012 D47 3.11269 -0.00001 0.00017 -0.00035 -0.00018 3.11252 D48 0.00613 -0.00000 -0.00014 -0.00003 -0.00017 0.00596 D49 -3.13899 -0.00000 -0.00025 0.00002 -0.00023 -3.13921 D50 3.13955 0.00000 0.00006 0.00002 0.00008 3.13963 D51 -0.00557 0.00000 -0.00005 0.00008 0.00002 -0.00555 D52 -0.01105 -0.00000 0.00014 -0.00017 -0.00004 -0.01109 D53 -3.12528 -0.00000 0.00015 -0.00005 0.00010 -3.12518 D54 3.13407 -0.00000 0.00025 -0.00022 0.00003 3.13410 D55 0.01984 -0.00000 0.00026 -0.00010 0.00016 0.02000 D56 -0.00996 0.00000 0.00001 0.00018 0.00019 -0.00978 D57 -3.13630 0.00000 -0.00006 0.00006 -0.00001 -3.13630 D58 3.10436 0.00000 -0.00000 0.00005 0.00005 3.10441 D59 -0.02198 -0.00000 -0.00008 -0.00007 -0.00015 -0.02212 D60 -2.45242 -0.00001 -0.00102 -0.00144 -0.00245 -2.45487 D61 -0.34824 -0.00001 -0.00101 -0.00144 -0.00245 -0.35069 D62 1.74325 -0.00001 -0.00105 -0.00144 -0.00249 1.74076 D63 0.71748 -0.00001 -0.00100 -0.00131 -0.00231 0.71517 D64 2.82166 -0.00001 -0.00100 -0.00131 -0.00231 2.81935 D65 -1.37004 -0.00001 -0.00103 -0.00131 -0.00235 -1.37238 D66 0.03598 0.00000 -0.00015 0.00001 -0.00014 0.03584 D67 -3.11697 0.00000 -0.00016 0.00014 -0.00002 -3.11700 D68 -3.12083 0.00000 -0.00008 0.00013 0.00006 -3.12077 D69 0.00940 0.00001 -0.00009 0.00026 0.00017 0.00958 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.011904 0.001800 NO RMS Displacement 0.003152 0.001200 NO Predicted change in Energy=-4.460869D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007605 -0.800651 -0.070578 2 8 0 -0.022693 -0.645570 1.340835 3 6 0 1.109544 -0.160120 1.952866 4 6 0 2.287610 0.218036 1.322920 5 6 0 3.358583 0.687877 2.098901 6 6 0 3.244409 0.784720 3.477143 7 6 0 2.053137 0.411278 4.135386 8 6 0 0.990232 -0.071049 3.355685 9 8 0 -0.176482 -0.449319 3.946913 10 1 0 -0.758329 -0.776028 3.237488 11 6 0 1.888893 0.398288 5.607319 12 7 0 2.483307 1.059509 6.527758 13 6 0 3.371085 2.127543 6.306755 14 6 0 2.958306 3.322207 5.694797 15 6 0 3.835256 4.400426 5.591682 16 6 0 5.145133 4.330408 6.081712 17 6 0 5.545132 3.135199 6.696756 18 6 0 4.673273 2.057947 6.829318 19 1 0 4.990294 1.146659 7.328349 20 1 0 6.555342 3.050183 7.092653 21 6 0 6.084744 5.510140 5.985735 22 1 0 7.104622 5.193807 5.737479 23 1 0 5.757894 6.220181 5.218559 24 1 0 6.141383 6.059785 6.935236 25 1 0 3.492184 5.316756 5.115344 26 1 0 1.945827 3.399104 5.309371 27 1 0 1.147317 -0.322076 5.959567 28 1 0 4.083444 1.136509 4.064163 29 1 0 4.284679 0.973709 1.609599 30 1 0 2.385919 0.150839 0.244961 31 1 0 -0.986722 -1.198811 -0.341883 32 1 0 0.147244 0.162263 -0.573610 33 1 0 0.773590 -1.504666 -0.384298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419987 0.000000 3 C 2.398463 1.375574 0.000000 4 C 2.871858 2.466502 1.388406 0.000000 5 C 4.272420 3.712919 2.408028 1.403524 0.000000 6 C 5.067082 4.157343 2.788152 2.424309 1.386349 7 C 4.837930 3.638065 2.445457 2.828831 2.434742 8 C 3.642427 2.327169 1.410699 2.428763 2.786496 9 O 4.036358 2.617978 2.390340 3.660936 4.147897 10 H 3.392269 2.038498 2.349159 3.732489 4.515347 11 C 6.105135 4.790271 3.778126 4.306686 3.814820 12 N 7.294030 6.007621 4.929945 5.276051 4.529790 13 C 7.788468 6.623311 5.413346 5.445985 4.447340 14 C 7.683367 6.602015 5.435676 5.403612 4.475532 15 C 8.595345 7.643006 6.439647 6.173323 5.119546 16 C 9.525184 8.598993 7.314245 6.908193 5.685294 17 C 9.597948 8.601208 7.282723 6.928160 5.648951 18 C 8.814237 7.712623 6.434266 6.276710 5.097288 19 H 9.138661 8.012019 6.757493 6.650716 5.497280 20 H 10.450505 9.487494 8.147402 7.715207 6.382579 21 C 10.659349 9.837106 8.553859 8.010396 6.767101 22 H 10.965894 10.209183 8.884188 8.212810 6.897498 23 H 10.512280 9.777038 8.542842 7.952649 6.789356 24 H 11.573982 10.689010 9.425000 8.970824 7.745419 25 H 8.750141 7.883565 6.758284 6.467644 5.526599 26 H 7.099133 5.998644 4.963221 5.111536 4.433255 27 H 6.158371 4.775590 4.010151 4.805256 4.562285 28 H 6.130689 5.239530 3.870775 3.403384 2.142183 29 H 4.939135 4.609528 3.388935 2.154417 1.085712 30 H 2.594968 2.763443 2.154708 1.084516 2.161383 31 H 1.091241 2.016672 3.277054 3.937038 5.329042 32 H 1.097371 2.084843 2.722688 2.860262 4.210853 33 H 1.097417 2.085233 2.717169 2.859117 4.201870 6 7 8 9 10 6 C 0.000000 7 C 1.411337 0.000000 8 C 2.414210 1.403688 0.000000 9 O 3.666884 2.397364 1.361566 0.000000 10 H 4.302940 3.181236 1.889030 0.973945 0.000000 11 C 2.554292 1.481125 2.469357 2.782295 3.742046 12 N 3.156112 2.515689 3.683678 4.001476 4.970240 13 C 3.134633 3.065517 4.383045 4.979388 5.907892 14 C 3.382113 3.424121 4.567160 5.206382 6.053700 15 C 4.230095 4.605436 5.752211 6.505331 7.310194 16 C 4.792538 5.358003 6.638316 7.464767 8.307596 17 C 4.602606 5.116091 6.495375 7.290218 8.185222 18 C 3.860031 4.102914 5.492135 6.173717 7.101758 19 H 4.243925 4.400305 5.767613 6.377839 7.312902 20 H 5.400603 5.998257 7.394421 8.213383 9.109993 21 C 6.057238 6.758406 8.001306 8.881155 9.690017 22 H 6.280956 7.138403 8.412932 9.384322 10.184051 23 H 6.236535 6.974371 8.110517 9.017547 9.763850 24 H 6.940978 7.513890 8.771241 9.550599 10.392676 25 H 4.825395 5.205275 6.195531 6.933395 7.662586 26 H 3.446502 3.211987 4.095365 4.601179 5.388589 27 H 3.432961 2.164706 2.620666 2.412346 3.353696 28 H 1.082740 2.157123 3.395305 4.547040 5.271049 29 H 2.146065 3.416973 3.872172 5.233546 5.580639 30 H 3.403793 3.913308 3.416692 4.542086 4.438536 31 H 6.035050 5.646155 4.341912 4.428543 3.611482 32 H 5.136972 5.086166 4.025472 4.573178 4.028017 33 H 5.124155 5.073030 4.011193 4.558046 3.999378 11 12 13 14 15 11 C 0.000000 12 N 1.279745 0.000000 13 C 2.382525 1.406303 0.000000 14 C 3.114578 2.457489 1.404315 0.000000 15 C 4.450357 3.723672 2.427505 1.393639 0.000000 16 C 5.127349 4.240643 2.837341 2.438930 1.400289 17 C 4.695278 3.702948 2.427747 2.780389 2.397011 18 C 3.464177 2.425648 1.404853 2.413836 2.778709 19 H 3.625009 2.633158 2.151192 3.395656 3.864858 20 H 5.569067 4.567642 3.407109 3.868677 3.387468 21 C 6.624153 5.750849 4.348444 3.827050 2.539083 22 H 7.086450 6.250881 4.864705 4.549357 3.367413 23 H 7.001053 6.250557 4.861144 4.057431 2.673438 24 H 7.204136 6.208890 4.850986 4.377784 3.142743 25 H 5.196528 4.597488 3.406641 2.144531 1.088235 26 H 3.016108 2.692036 2.154762 1.086084 2.156916 27 H 1.092217 2.004117 3.326607 4.078061 5.446318 28 H 2.782509 2.938651 2.553199 2.949946 3.612211 29 H 4.696027 5.238377 4.922323 4.895258 5.272698 30 H 5.391025 6.348914 6.451609 6.331344 6.981904 31 H 6.798006 8.020790 8.617395 8.511425 9.476819 32 H 6.425958 7.529387 7.848242 7.561762 8.341119 33 H 6.384718 7.568002 8.044260 8.063937 8.941825 16 17 18 19 20 16 C 0.000000 17 C 1.402427 0.000000 18 C 2.438369 1.392186 0.000000 19 H 3.422621 2.158946 1.086269 0.000000 20 H 2.156308 1.088341 2.143842 2.475547 0.000000 21 C 1.511242 2.537140 3.823810 4.694721 2.738269 22 H 2.168768 2.755011 4.115482 4.835356 2.594866 23 H 2.166045 3.427455 4.592945 5.548067 3.767895 24 H 2.170660 2.994259 4.263950 5.061457 3.042013 25 H 2.153831 3.387425 3.866848 4.952922 4.293022 26 H 3.420437 3.866455 3.398220 4.291685 4.954741 27 H 6.135393 5.642426 4.342043 4.335806 6.473233 28 H 3.924115 3.614117 2.973724 3.387830 4.352491 29 H 5.657525 5.669210 5.345282 5.764712 6.287410 30 H 7.690884 7.778990 7.226535 7.612411 8.525325 31 H 10.461092 10.535236 9.698873 10.002919 11.410915 32 H 9.308363 9.530675 8.881548 9.320146 10.400739 33 H 9.745140 9.717885 8.940694 9.181233 10.491906 21 22 23 24 25 21 C 0.000000 22 H 1.096288 0.000000 23 H 1.095238 1.770987 0.000000 24 H 1.098576 1.764191 1.766287 0.000000 25 H 2.741596 3.667680 2.441367 3.298841 0.000000 26 H 4.695165 5.478814 4.743267 5.227365 2.471084 27 H 7.641572 8.121809 8.037888 8.162154 6.165025 28 H 5.179411 5.328149 5.475412 6.059441 4.350751 29 H 6.555151 6.542224 6.536086 7.594598 5.637406 30 H 8.681008 8.824139 8.540714 9.683952 7.185481 31 H 11.621291 11.970549 11.465156 12.508139 9.607004 32 H 10.338216 10.656049 10.085980 11.273563 8.373865 33 H 10.862467 11.064704 10.766084 11.815655 9.174345 26 27 28 29 30 26 H 0.000000 27 H 3.861030 0.000000 28 H 3.352504 3.786934 0.000000 29 H 5.004106 5.517637 2.468174 0.000000 30 H 6.032674 5.866388 4.294116 2.478839 0.000000 31 H 7.853492 6.710519 7.111507 6.026259 3.679762 32 H 6.951367 6.627000 6.160500 4.747970 2.383664 33 H 7.605193 6.463963 6.141640 4.737691 2.395051 31 32 33 31 H 0.000000 32 H 1.786644 0.000000 33 H 1.787189 1.790754 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 -5.346412 -1.273792 -0.330669 2 8 0 -4.414825 -0.206703 -0.429814 3 6 0 -3.133812 -0.418795 0.024310 4 6 0 -2.637774 -1.596282 0.567580 5 6 0 -1.301019 -1.644290 0.992622 6 6 0 -0.478104 -0.535882 0.865319 7 6 0 -0.961826 0.668024 0.309893 8 6 0 -2.303327 0.714674 -0.100641 9 8 0 -2.816428 1.856357 -0.636505 10 1 0 -3.756849 1.682636 -0.820888 11 6 0 -0.172445 1.918558 0.227583 12 7 0 1.091170 2.116572 0.184943 13 6 0 2.059846 1.107650 0.038552 14 6 0 2.131461 0.308105 -1.113707 15 6 0 3.170999 -0.606328 -1.273088 16 6 0 4.165084 -0.764279 -0.299612 17 6 0 4.087831 0.043582 0.844151 18 6 0 3.069493 0.978833 1.006865 19 1 0 3.035547 1.613455 1.887821 20 1 0 4.847860 -0.051091 1.617377 21 6 0 5.301466 -1.742611 -0.487646 22 1 0 5.547361 -2.259147 0.447540 23 1 0 5.054400 -2.503347 -1.235835 24 1 0 6.216911 -1.238286 -0.826004 25 1 0 3.206829 -1.213471 -2.175501 26 1 0 1.371901 0.415477 -1.882549 27 1 0 -0.783451 2.823878 0.229706 28 1 0 0.547330 -0.583413 1.209633 29 1 0 -0.913958 -2.560493 1.427968 30 1 0 -3.271503 -2.470703 0.667337 31 1 0 -6.286151 -0.893800 -0.734778 32 1 0 -5.020076 -2.140923 -0.918726 33 1 0 -5.493086 -1.577012 0.713778 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9975820 0.1969032 0.1784242 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1214.9096202746 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.62D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93704/Gau-91857.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000710 0.000083 -0.000048 Ang= -0.08 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) = -785.799487923 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0095 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 0.000006469 -0.000001934 0.000006817 2 8 0.000004970 0.000024074 0.000002569 3 6 -0.000067218 -0.000041112 0.000033355 4 6 0.000044212 0.000010825 0.000016669 5 6 -0.000036534 -0.000000394 -0.000033563 6 6 -0.000011319 -0.000016069 0.000065115 7 6 0.000031926 0.000007285 -0.000076297 8 6 0.000068342 0.000018856 -0.000077285 9 8 -0.000059969 -0.000031937 0.000030389 10 1 -0.000001545 0.000010880 -0.000001946 11 6 0.000019551 0.000036982 0.000065893 12 7 -0.000057395 -0.000055029 0.000041659 13 6 0.000045109 0.000076776 -0.000040766 14 6 -0.000009566 -0.000027836 0.000009526 15 6 -0.000002795 0.000008529 0.000007058 16 6 0.000007937 -0.000019956 0.000009722 17 6 0.000014838 0.000015881 -0.000016624 18 6 -0.000017234 -0.000035097 0.000000099 19 1 -0.000003796 0.000005911 0.000002017 20 1 -0.000000620 -0.000002579 -0.000001465 21 6 0.000003350 0.000003610 -0.000004820 22 1 -0.000002148 -0.000003153 0.000011901 23 1 0.000005656 -0.000003321 -0.000006934 24 1 -0.000009796 0.000008707 -0.000002834 25 1 0.000002690 0.000002457 0.000000256 26 1 0.000000718 0.000002179 -0.000000760 27 1 0.000013902 -0.000006658 -0.000024720 28 1 -0.000002015 0.000014832 0.000000746 29 1 0.000001772 -0.000007590 -0.000010946 30 1 0.000011461 0.000005354 -0.000000445 31 1 -0.000000782 0.000000118 -0.000001839 32 1 -0.000002092 -0.000000708 -0.000003165 33 1 0.000001920 0.000000116 0.000000621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077285 RMS 0.000026718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072967 RMS 0.000014112 Search for a local minimum. Step number 9 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -5.19D-07 DEPred=-4.46D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 9.92D-03 DXMaxT set to 9.46D-01 ITU= 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00272 0.00473 0.01150 0.01444 0.01480 Eigenvalues --- 0.01733 0.02002 0.02022 0.02025 0.02035 Eigenvalues --- 0.02070 0.02093 0.02096 0.02099 0.02122 Eigenvalues --- 0.02129 0.02136 0.02139 0.02148 0.02157 Eigenvalues --- 0.02194 0.02223 0.02275 0.02406 0.03741 Eigenvalues --- 0.05380 0.07034 0.07062 0.10099 0.10653 Eigenvalues --- 0.15891 0.15966 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16021 0.16044 0.16082 0.16224 Eigenvalues --- 0.20132 0.21785 0.22205 0.22316 0.22987 Eigenvalues --- 0.23486 0.23979 0.24082 0.24919 0.24965 Eigenvalues --- 0.25017 0.25041 0.25879 0.31227 0.32215 Eigenvalues --- 0.33835 0.33961 0.33967 0.34081 0.34209 Eigenvalues --- 0.34350 0.34667 0.35000 0.35006 0.35081 Eigenvalues --- 0.35295 0.35305 0.35318 0.35466 0.39127 Eigenvalues --- 0.41144 0.41562 0.41783 0.42511 0.42682 Eigenvalues --- 0.44484 0.44942 0.45191 0.45627 0.46074 Eigenvalues --- 0.46422 0.46708 0.46990 0.48164 0.50284 Eigenvalues --- 0.52629 0.53165 0.76592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.92849086D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.85462 -0.75089 -0.18494 0.06969 0.00735 RFO-DIIS coefs: 0.00577 0.00035 -0.00194 Iteration 1 RMS(Cart)= 0.00192115 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68339 -0.00000 -0.00003 0.00001 -0.00002 2.68337 R2 2.06215 0.00000 0.00001 -0.00000 0.00001 2.06215 R3 2.07373 0.00000 0.00002 -0.00001 0.00000 2.07373 R4 2.07382 0.00000 0.00002 -0.00001 0.00001 2.07382 R5 2.59946 -0.00002 0.00009 -0.00009 -0.00000 2.59946 R6 2.62371 0.00003 -0.00003 0.00008 0.00005 2.62376 R7 2.66583 -0.00004 0.00001 -0.00009 -0.00008 2.66576 R8 2.65228 -0.00003 -0.00003 -0.00004 -0.00007 2.65220 R9 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R10 2.61982 0.00003 0.00000 0.00006 0.00006 2.61988 R11 2.05170 0.00000 0.00003 -0.00001 0.00002 2.05172 R12 2.66704 -0.00004 -0.00004 -0.00005 -0.00009 2.66695 R13 2.04608 0.00000 -0.00004 0.00003 -0.00002 2.04607 R14 2.65259 0.00002 0.00005 -0.00002 0.00003 2.65262 R15 2.79892 0.00005 0.00050 -0.00025 0.00026 2.79918 R16 2.57299 0.00007 0.00017 -0.00000 0.00017 2.57315 R17 1.84049 -0.00000 -0.00002 0.00002 -0.00001 1.84048 R18 2.41837 -0.00002 0.00000 -0.00005 -0.00005 2.41832 R19 2.06399 -0.00001 -0.00027 0.00018 -0.00009 2.06390 R20 2.65753 0.00005 0.00004 0.00012 0.00016 2.65769 R21 2.65377 -0.00002 -0.00008 0.00002 -0.00006 2.65371 R22 2.65479 -0.00001 -0.00012 0.00003 -0.00008 2.65470 R23 2.63360 0.00001 -0.00004 0.00004 -0.00000 2.63359 R24 2.05240 -0.00000 0.00001 -0.00001 -0.00000 2.05240 R25 2.64616 0.00000 0.00006 -0.00003 0.00003 2.64619 R26 2.05647 0.00000 0.00001 0.00000 0.00001 2.05647 R27 2.65020 -0.00001 -0.00007 0.00002 -0.00006 2.65015 R28 2.85583 0.00000 0.00001 0.00000 0.00001 2.85585 R29 2.63085 0.00002 0.00014 -0.00004 0.00010 2.63095 R30 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05666 R31 2.05275 -0.00001 -0.00001 -0.00001 -0.00002 2.05273 R32 2.07168 -0.00000 -0.00002 -0.00001 -0.00002 2.07166 R33 2.06970 0.00000 0.00001 -0.00000 0.00001 2.06971 R34 2.07601 0.00000 0.00001 0.00000 0.00001 2.07602 A1 1.85192 0.00000 0.00005 -0.00003 0.00002 1.85194 A2 1.94046 0.00000 0.00006 -0.00002 0.00004 1.94049 A3 1.94096 -0.00000 0.00003 -0.00003 -0.00000 1.94096 A4 1.91007 -0.00000 -0.00004 0.00001 -0.00004 1.91004 A5 1.91088 0.00000 -0.00004 0.00004 -0.00000 1.91087 A6 1.90861 -0.00000 -0.00004 0.00003 -0.00001 1.90860 A7 2.06240 -0.00001 -0.00013 0.00007 -0.00007 2.06233 A8 2.20514 0.00001 0.00007 -0.00002 0.00004 2.20519 A9 1.97698 0.00002 0.00007 0.00000 0.00007 1.97706 A10 2.10105 -0.00002 -0.00014 0.00002 -0.00012 2.10093 A11 2.08034 0.00001 0.00007 -0.00001 0.00006 2.08040 A12 2.10716 0.00001 0.00005 0.00003 0.00008 2.10724 A13 2.09568 -0.00002 -0.00012 -0.00002 -0.00013 2.09554 A14 2.10620 0.00001 0.00012 -0.00005 0.00007 2.10627 A15 2.08270 -0.00002 -0.00015 0.00002 -0.00013 2.08257 A16 2.09427 0.00001 0.00003 0.00003 0.00006 2.09434 A17 2.11145 -0.00002 -0.00019 0.00005 -0.00015 2.11131 A18 2.09194 0.00001 0.00011 -0.00005 0.00006 2.09200 A19 2.07967 0.00001 0.00008 0.00001 0.00009 2.07976 A20 2.06123 0.00001 0.00011 -0.00002 0.00009 2.06132 A21 2.16449 -0.00001 0.00022 -0.00012 0.00009 2.16458 A22 2.05447 -0.00000 -0.00033 0.00015 -0.00018 2.05430 A23 2.10600 0.00001 0.00004 0.00000 0.00004 2.10604 A24 2.07914 -0.00001 -0.00006 0.00001 -0.00005 2.07909 A25 2.09800 -0.00000 0.00002 -0.00001 0.00001 2.09802 A26 1.86379 -0.00000 -0.00011 0.00006 -0.00005 1.86374 A27 2.28993 0.00001 0.00011 -0.00003 0.00008 2.29001 A28 1.98404 -0.00003 -0.00004 -0.00015 -0.00019 1.98385 A29 2.00885 0.00002 -0.00009 0.00019 0.00011 2.00896 A30 2.18046 -0.00007 0.00008 -0.00028 -0.00020 2.18025 A31 2.12823 0.00000 -0.00029 0.00011 -0.00018 2.12805 A32 2.08182 -0.00002 0.00014 -0.00006 0.00007 2.08190 A33 2.06769 0.00002 0.00015 -0.00004 0.00011 2.06780 A34 2.10070 -0.00001 -0.00008 0.00002 -0.00006 2.10065 A35 2.08161 0.00001 -0.00004 0.00003 -0.00001 2.08161 A36 2.10084 0.00000 0.00012 -0.00005 0.00006 2.10091 A37 2.12239 0.00000 0.00003 -0.00003 0.00000 2.12239 A38 2.07770 0.00000 -0.00002 0.00004 0.00002 2.07772 A39 2.08310 -0.00000 -0.00001 -0.00001 -0.00003 2.08307 A40 2.05205 0.00000 -0.00002 0.00003 0.00001 2.05206 A41 2.11805 -0.00001 -0.00004 -0.00004 -0.00008 2.11797 A42 2.11275 0.00001 0.00006 0.00001 0.00007 2.11282 A43 2.12068 -0.00001 0.00002 -0.00001 0.00001 2.12069 A44 2.08386 0.00001 0.00006 -0.00002 0.00004 2.08390 A45 2.07855 0.00000 -0.00008 0.00003 -0.00004 2.07850 A46 2.10219 -0.00001 -0.00010 0.00003 -0.00008 2.10211 A47 2.07483 0.00000 0.00021 -0.00009 0.00011 2.07494 A48 2.10612 0.00000 -0.00010 0.00006 -0.00004 2.10608 A49 1.94716 -0.00000 -0.00002 -0.00001 -0.00003 1.94713 A50 1.94446 0.00000 0.00003 -0.00001 0.00001 1.94447 A51 1.94737 0.00000 0.00000 0.00001 0.00001 1.94738 A52 1.88186 0.00000 0.00000 0.00002 0.00002 1.88188 A53 1.86725 0.00000 0.00003 0.00000 0.00003 1.86728 A54 1.87176 -0.00000 -0.00004 -0.00001 -0.00005 1.87171 D1 3.13472 -0.00000 -0.00033 -0.00006 -0.00039 3.13433 D2 -1.07315 -0.00000 -0.00033 -0.00008 -0.00041 -1.07355 D3 1.05816 -0.00000 -0.00032 -0.00008 -0.00040 1.05776 D4 0.01437 0.00001 0.00046 0.00028 0.00074 0.01511 D5 -3.12232 0.00000 0.00081 -0.00017 0.00064 -3.12168 D6 -3.13467 -0.00001 -0.00010 -0.00023 -0.00033 -3.13500 D7 0.00400 -0.00000 0.00033 -0.00042 -0.00009 0.00391 D8 0.00170 -0.00000 -0.00047 0.00026 -0.00022 0.00148 D9 3.14037 0.00000 -0.00004 0.00007 0.00002 3.14040 D10 -3.13619 0.00000 0.00008 0.00020 0.00028 -3.13591 D11 -0.00407 0.00000 0.00004 0.00017 0.00021 -0.00385 D12 0.00998 0.00000 0.00040 -0.00022 0.00018 0.01016 D13 -3.14108 0.00000 0.00037 -0.00026 0.00011 -3.14097 D14 -0.00813 0.00000 0.00025 -0.00012 0.00013 -0.00799 D15 3.12976 0.00000 0.00011 -0.00009 0.00002 3.12978 D16 3.13636 -0.00000 -0.00018 0.00007 -0.00011 3.13626 D17 -0.00894 -0.00000 -0.00032 0.00010 -0.00022 -0.00916 D18 0.00296 -0.00000 0.00005 -0.00006 -0.00001 0.00295 D19 3.12746 0.00001 0.00033 -0.00001 0.00032 3.12777 D20 -3.13490 0.00000 0.00019 -0.00009 0.00011 -3.13479 D21 -0.01040 0.00001 0.00047 -0.00004 0.00043 -0.00997 D22 0.00849 -0.00000 -0.00012 0.00009 -0.00003 0.00847 D23 3.06484 -0.00000 -0.00016 0.00027 0.00011 3.06495 D24 -3.11612 -0.00001 -0.00040 0.00005 -0.00035 -3.11647 D25 -0.05977 -0.00001 -0.00043 0.00022 -0.00021 -0.05998 D26 -0.01487 0.00000 -0.00010 0.00004 -0.00006 -0.01493 D27 3.13629 0.00000 -0.00007 0.00008 0.00001 3.13630 D28 -3.07666 0.00000 -0.00009 -0.00011 -0.00020 -3.07687 D29 0.07450 0.00000 -0.00006 -0.00007 -0.00013 0.07437 D30 0.44895 -0.00001 -0.00028 -0.00016 -0.00043 0.44852 D31 -2.66173 0.00000 -0.00006 -0.00042 -0.00048 -2.66221 D32 -2.77758 -0.00000 -0.00029 0.00001 -0.00028 -2.77786 D33 0.39492 0.00000 -0.00007 -0.00025 -0.00033 0.39460 D34 0.04254 -0.00001 -0.00060 0.00005 -0.00055 0.04199 D35 -3.10847 -0.00001 -0.00063 0.00001 -0.00062 -3.10909 D36 0.14868 -0.00001 -0.00128 0.00023 -0.00105 0.14763 D37 -3.02418 -0.00002 -0.00150 0.00049 -0.00100 -3.02518 D38 1.10367 0.00000 0.00431 -0.00145 0.00286 1.10653 D39 -2.15170 0.00001 0.00435 -0.00133 0.00302 -2.14868 D40 3.04833 0.00000 0.00014 0.00009 0.00023 3.04856 D41 -0.08543 0.00000 -0.00006 0.00013 0.00007 -0.08536 D42 0.01963 0.00000 0.00011 -0.00003 0.00007 0.01970 D43 -3.11413 -0.00000 -0.00010 0.00001 -0.00009 -3.11422 D44 -3.07190 -0.00000 0.00000 -0.00013 -0.00013 -3.07203 D45 0.08074 -0.00001 -0.00018 -0.00002 -0.00020 0.08055 D46 -0.04012 0.00000 0.00001 -0.00001 0.00000 -0.04012 D47 3.11252 -0.00000 -0.00017 0.00010 -0.00006 3.11245 D48 0.00596 -0.00000 -0.00011 0.00001 -0.00010 0.00586 D49 -3.13921 0.00000 -0.00017 0.00007 -0.00010 -3.13931 D50 3.13963 0.00000 0.00011 -0.00004 0.00007 3.13969 D51 -0.00555 0.00000 0.00004 0.00002 0.00007 -0.00548 D52 -0.01109 0.00000 -0.00001 0.00006 0.00005 -0.01103 D53 -3.12518 0.00000 0.00003 0.00007 0.00010 -3.12508 D54 3.13410 0.00000 0.00005 -0.00000 0.00005 3.13415 D55 0.02000 -0.00000 0.00009 0.00001 0.00010 0.02010 D56 -0.00978 -0.00000 0.00013 -0.00010 0.00003 -0.00975 D57 -3.13630 -0.00000 -0.00004 -0.00004 -0.00007 -3.13638 D58 3.10441 -0.00000 0.00009 -0.00011 -0.00003 3.10438 D59 -0.02212 -0.00000 -0.00008 -0.00005 -0.00012 -0.02224 D60 -2.45487 -0.00001 -0.00216 -0.00112 -0.00328 -2.45815 D61 -0.35069 -0.00001 -0.00215 -0.00111 -0.00326 -0.35395 D62 1.74076 -0.00001 -0.00218 -0.00112 -0.00331 1.73745 D63 0.71517 -0.00001 -0.00212 -0.00111 -0.00322 0.71195 D64 2.81935 -0.00001 -0.00211 -0.00110 -0.00321 2.81614 D65 -1.37238 -0.00001 -0.00214 -0.00111 -0.00325 -1.37564 D66 0.03584 -0.00000 -0.00013 0.00008 -0.00005 0.03579 D67 -3.11700 0.00000 0.00005 -0.00004 0.00001 -3.11698 D68 -3.12077 0.00000 0.00003 0.00001 0.00005 -3.12072 D69 0.00958 0.00000 0.00021 -0.00010 0.00011 0.00969 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.007142 0.001800 NO RMS Displacement 0.001921 0.001200 NO Predicted change in Energy=-1.955184D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006439 -0.802117 -0.070616 2 8 0 -0.022188 -0.646304 1.340699 3 6 0 1.109703 -0.160257 1.952893 4 6 0 2.287676 0.218625 1.323153 5 6 0 3.358134 0.689382 2.099217 6 6 0 3.243766 0.786333 3.477466 7 6 0 2.052678 0.412030 4.135456 8 6 0 0.990227 -0.071186 3.355656 9 8 0 -0.176363 -0.450302 3.946795 10 1 0 -0.758037 -0.776981 3.237218 11 6 0 1.887927 0.399132 5.607470 12 7 0 2.481693 1.060630 6.528090 13 6 0 3.370058 2.128279 6.307051 14 6 0 2.957162 3.323832 5.696983 15 6 0 3.834780 4.401474 5.593559 16 6 0 5.145370 4.329984 6.081516 17 6 0 5.545417 3.133888 6.694731 18 6 0 4.672947 2.057092 6.827532 19 1 0 4.990093 1.145099 7.325174 20 1 0 6.556182 3.047665 7.088943 21 6 0 6.085615 5.509201 5.985292 22 1 0 7.105577 5.192131 5.738379 23 1 0 5.759856 6.218635 5.217082 24 1 0 6.141534 6.059806 6.934285 25 1 0 3.491704 5.318539 5.118633 26 1 0 1.944160 3.401790 5.313150 27 1 0 1.146489 -0.321492 5.959335 28 1 0 4.082336 1.139126 4.064530 29 1 0 4.284068 0.975752 1.609899 30 1 0 2.386301 0.151523 0.245214 31 1 0 -0.985193 -1.201039 -0.342125 32 1 0 0.147989 0.160616 -0.574130 33 1 0 0.775333 -1.505803 -0.383652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419977 0.000000 3 C 2.398405 1.375573 0.000000 4 C 2.871841 2.466552 1.388432 0.000000 5 C 4.272365 3.712948 2.408057 1.403485 0.000000 6 C 5.067139 4.157484 2.788293 2.424348 1.386381 7 C 4.837888 3.638105 2.445464 2.828724 2.434628 8 C 3.642382 2.327187 1.410657 2.428669 2.786412 9 O 4.036365 2.618000 2.390342 3.660935 4.147902 10 H 3.392241 2.038464 2.349104 3.732458 4.515322 11 C 6.105104 4.790283 3.778158 4.306710 3.814917 12 N 7.294077 6.007668 4.930046 5.276172 4.530000 13 C 7.788619 6.623465 5.413436 5.445876 4.447070 14 C 7.685804 6.604220 5.437848 5.405636 4.477167 15 C 8.597396 7.644809 6.441265 6.174636 5.120278 16 C 9.525142 8.598980 7.313987 6.907366 5.683916 17 C 9.596102 8.599636 7.280933 6.925712 5.646111 18 C 8.812275 7.710901 6.432375 6.274366 5.094735 19 H 9.135354 8.009121 6.754464 6.647230 5.493778 20 H 10.447397 9.484865 8.144563 7.711546 6.378587 21 C 10.659263 9.837060 8.553520 8.009374 6.765455 22 H 10.966139 10.209405 8.884169 8.212317 6.896490 23 H 10.511939 9.776798 8.542196 7.951027 6.786898 24 H 11.573772 10.688853 9.424583 8.969750 7.743813 25 H 8.753727 7.886671 6.761142 6.470276 5.528454 26 H 7.103704 6.002829 4.967477 5.115723 4.436873 27 H 6.157967 4.775260 4.009853 4.805019 4.562209 28 H 6.130737 5.239669 3.870911 3.403421 2.142240 29 H 4.938967 4.609487 3.388916 2.154309 1.085722 30 H 2.595069 2.763590 2.154780 1.084519 2.161268 31 H 1.091245 2.016682 3.277030 3.937038 5.329009 32 H 1.097373 2.084862 2.722811 2.860298 4.210868 33 H 1.097421 2.085224 2.716935 2.859023 4.201707 6 7 8 9 10 6 C 0.000000 7 C 1.411291 0.000000 8 C 2.414252 1.403705 0.000000 9 O 3.666990 2.397464 1.361655 0.000000 10 H 4.303033 3.181304 1.889074 0.973942 0.000000 11 C 2.554435 1.481261 2.469358 2.782207 3.741987 12 N 3.156311 2.515837 3.683723 4.001407 4.970161 13 C 3.134217 3.065424 4.383146 4.979657 5.908094 14 C 3.383385 3.425645 4.569113 5.208284 6.055560 15 C 4.230413 4.606259 5.753642 6.506984 7.311820 16 C 4.791100 5.357449 6.638210 7.465186 8.307908 17 C 4.599936 5.114452 6.493973 7.289467 8.184304 18 C 3.857503 4.101136 5.490530 6.172640 7.100558 19 H 4.240663 4.397737 5.765011 6.375815 7.310730 20 H 5.397081 5.995932 7.392193 8.211944 9.108320 21 C 6.055640 6.757782 8.001168 8.881639 9.690385 22 H 6.279838 7.137963 8.412929 9.384746 10.184426 23 H 6.234330 6.973503 8.110248 9.018150 9.764294 24 H 6.939465 7.513292 8.771067 9.551042 10.392980 25 H 4.826571 5.206847 6.197953 6.935953 7.665206 26 H 3.449540 3.215183 4.099187 4.604579 5.391984 27 H 3.433004 2.164663 2.620346 2.411814 3.353298 28 H 1.082731 2.157130 3.395364 4.547159 5.271159 29 H 2.146140 3.416917 3.872097 5.233560 5.580597 30 H 3.403775 3.913202 3.416646 4.542151 4.438588 31 H 6.035149 5.646184 4.341940 4.428617 3.611526 32 H 5.137196 5.086379 4.025707 4.573531 4.028194 33 H 5.123991 5.072675 4.010826 4.557694 3.999137 11 12 13 14 15 11 C 0.000000 12 N 1.279719 0.000000 13 C 2.382452 1.406387 0.000000 14 C 3.115309 2.457416 1.404284 0.000000 15 C 4.450750 3.723632 2.427438 1.393637 0.000000 16 C 5.127110 4.240670 2.837270 2.438947 1.400306 17 C 4.694492 3.703049 2.427701 2.780404 2.397005 18 C 3.463195 2.425737 1.404809 2.413854 2.778730 19 H 3.623590 2.633353 2.151216 3.395687 3.864870 20 H 5.567952 4.567748 3.407053 3.868691 3.387477 21 C 6.623907 5.750884 4.348380 3.827033 2.539049 22 H 7.086173 6.250860 4.864635 4.549901 3.368118 23 H 7.000775 6.250609 4.861088 4.057744 2.673897 24 H 7.203946 6.208960 4.850918 4.376836 3.141452 25 H 5.197271 4.597442 3.406595 2.144546 1.088239 26 H 3.017572 2.691849 2.154728 1.086084 2.156953 27 H 1.092171 2.004124 3.326641 4.078695 5.446753 28 H 2.782747 2.938936 2.552383 2.950230 3.611389 29 H 4.696228 5.238737 4.922089 4.896776 5.273233 30 H 5.391055 6.349024 6.451449 6.333341 6.983192 31 H 6.798018 8.020867 8.617663 8.513956 9.479064 32 H 6.426232 7.529789 7.848826 7.564670 8.343722 33 H 6.384370 7.567722 8.043920 8.065969 8.943332 16 17 18 19 20 16 C 0.000000 17 C 1.402397 0.000000 18 C 2.438393 1.392239 0.000000 19 H 3.422614 2.158964 1.086260 0.000000 20 H 2.156303 1.088340 2.143862 2.475519 0.000000 21 C 1.511249 2.537170 3.823880 4.694767 2.738365 22 H 2.168744 2.754101 4.114901 4.834424 2.593182 23 H 2.166066 3.427112 4.592750 5.547734 3.767366 24 H 2.170677 2.995619 4.264957 5.062899 3.044478 25 H 2.153833 3.387407 3.866873 4.952938 4.293020 26 H 3.420479 3.866470 3.398212 4.291690 4.954755 27 H 6.135324 5.641899 4.341352 4.334708 6.472404 28 H 3.921715 3.610767 2.970802 3.384650 4.348506 29 H 5.655800 5.666046 5.342679 5.761208 6.282933 30 H 7.689891 7.776296 7.224047 7.608729 8.521277 31 H 10.461319 10.533651 9.697111 9.999794 11.408093 32 H 9.308870 9.529371 8.880116 9.317412 10.398205 33 H 9.744333 9.715140 8.937941 9.177008 10.487705 21 22 23 24 25 21 C 0.000000 22 H 1.096276 0.000000 23 H 1.095244 1.770995 0.000000 24 H 1.098581 1.764208 1.766264 0.000000 25 H 2.741500 3.668806 2.442208 3.296615 0.000000 26 H 4.695168 5.479632 4.743773 5.226000 2.471165 27 H 7.641506 8.121551 8.037870 8.162228 6.165773 28 H 5.176873 5.326219 5.472098 6.057134 4.350571 29 H 6.552999 6.540880 6.532805 7.592554 5.639048 30 H 8.679754 8.823500 8.538746 9.682626 7.188197 31 H 11.621526 11.971036 11.465254 12.508247 9.610795 32 H 10.338703 10.657013 10.086168 11.273833 8.378075 33 H 10.861529 11.064066 10.764786 11.814683 9.177443 26 27 28 29 30 26 H 0.000000 27 H 3.862209 0.000000 28 H 3.354176 3.787200 0.000000 29 H 5.007484 5.517683 2.468320 0.000000 30 H 6.036861 5.866178 4.294074 2.478555 0.000000 31 H 7.858071 6.710146 7.111598 6.026104 3.679859 32 H 6.956400 6.626884 6.160660 4.747797 2.383578 33 H 7.609479 6.463267 6.141518 4.737465 2.395291 31 32 33 31 H 0.000000 32 H 1.786627 0.000000 33 H 1.787192 1.790752 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 -5.346493 -1.273848 -0.330118 2 8 0 -4.414976 -0.206720 -0.429358 3 6 0 -3.133755 -0.419042 0.024067 4 6 0 -2.637221 -1.597004 0.565920 5 6 0 -1.300227 -1.645340 0.990043 6 6 0 -0.477409 -0.536741 0.863440 7 6 0 -0.961680 0.667626 0.309611 8 6 0 -2.303449 0.714596 -0.100068 9 8 0 -2.817023 1.856873 -0.634435 10 1 0 -3.757395 1.683028 -0.818943 11 6 0 -0.172548 1.918516 0.227900 12 7 0 1.090960 2.116951 0.184884 13 6 0 2.059800 1.108065 0.038516 14 6 0 2.133152 0.310581 -1.115022 15 6 0 3.172624 -0.603974 -1.274114 16 6 0 4.164941 -0.763958 -0.299143 17 6 0 4.085950 0.041928 0.845858 18 6 0 3.067600 0.977269 1.008424 19 1 0 3.032365 1.610356 1.890422 20 1 0 4.844523 -0.054372 1.620311 21 6 0 5.301313 -1.742347 -0.486992 22 1 0 5.547589 -2.258234 0.448438 23 1 0 5.054013 -2.503590 -1.234596 24 1 0 6.216592 -1.238199 -0.826079 25 1 0 3.209841 -1.209614 -2.177485 26 1 0 1.374927 0.419550 -1.884957 27 1 0 -0.783907 2.823541 0.230918 28 1 0 0.548326 -0.584646 1.206777 29 1 0 -0.912955 -2.562010 1.424241 30 1 0 -3.270666 -2.471698 0.665111 31 1 0 -6.286563 -0.893614 -0.733239 32 1 0 -5.020679 -2.140642 -0.918967 33 1 0 -5.492328 -1.577705 0.714264 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9975350 0.1969190 0.1784307 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1214.9140833341 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.62D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93704/Gau-91857.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000352 0.000034 -0.000034 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) = -785.799488170 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0095 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 0.000000879 -0.000006561 -0.000007835 2 8 0.000019087 0.000019723 0.000004701 3 6 -0.000042610 -0.000028243 0.000024612 4 6 0.000022739 0.000014260 -0.000000777 5 6 -0.000003640 -0.000004463 -0.000023224 6 6 -0.000020246 0.000000524 0.000021261 7 6 0.000005807 -0.000002373 0.000024791 8 6 0.000008814 0.000005555 -0.000041495 9 8 -0.000007904 -0.000005397 0.000008569 10 1 0.000000430 0.000002945 -0.000001642 11 6 0.000030014 0.000035118 -0.000017902 12 7 -0.000010507 -0.000049035 0.000027395 13 6 0.000002472 0.000036318 -0.000020279 14 6 0.000001650 -0.000014226 -0.000002383 15 6 -0.000003082 0.000011570 0.000009227 16 6 0.000001302 -0.000008893 0.000001893 17 6 0.000004090 -0.000012446 -0.000009596 18 6 0.000007268 0.000006855 0.000006427 19 1 -0.000004842 -0.000002055 -0.000001028 20 1 -0.000000392 0.000001571 -0.000001244 21 6 0.000004465 -0.000000614 -0.000003290 22 1 -0.000001424 -0.000002175 0.000012144 23 1 0.000005498 -0.000002977 -0.000006952 24 1 -0.000009719 0.000008092 -0.000002509 25 1 0.000001035 -0.000000259 -0.000000534 26 1 -0.000000072 0.000003017 -0.000001914 27 1 -0.000014935 -0.000006446 -0.000000918 28 1 0.000003112 0.000000871 -0.000001422 29 1 -0.000000438 -0.000000642 0.000000688 30 1 0.000001743 -0.000001903 -0.000000203 31 1 0.000000440 0.000000696 0.000000890 32 1 -0.000001219 -0.000000149 0.000000596 33 1 0.000000188 0.000001740 0.000001954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049035 RMS 0.000013515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044995 RMS 0.000006936 Search for a local minimum. Step number 10 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -2.47D-07 DEPred=-1.96D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 9.35D-03 DXMaxT set to 9.46D-01 ITU= 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00161 0.00402 0.01263 0.01441 0.01480 Eigenvalues --- 0.01882 0.01993 0.02009 0.02026 0.02070 Eigenvalues --- 0.02082 0.02092 0.02096 0.02101 0.02123 Eigenvalues --- 0.02129 0.02135 0.02137 0.02157 0.02175 Eigenvalues --- 0.02202 0.02226 0.02280 0.02447 0.03870 Eigenvalues --- 0.05401 0.07034 0.07062 0.10099 0.10654 Eigenvalues --- 0.15835 0.15931 0.15990 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16032 0.16049 0.16170 0.16189 Eigenvalues --- 0.20404 0.21539 0.22173 0.22288 0.22908 Eigenvalues --- 0.23076 0.23969 0.24332 0.24904 0.24946 Eigenvalues --- 0.25031 0.25168 0.25891 0.31226 0.32635 Eigenvalues --- 0.33835 0.33961 0.33968 0.34078 0.34209 Eigenvalues --- 0.34573 0.34668 0.35000 0.35007 0.35257 Eigenvalues --- 0.35296 0.35310 0.35431 0.35477 0.39645 Eigenvalues --- 0.41147 0.41512 0.41785 0.42513 0.42784 Eigenvalues --- 0.43514 0.44921 0.45297 0.45656 0.46101 Eigenvalues --- 0.46461 0.46481 0.47098 0.47648 0.50258 Eigenvalues --- 0.52639 0.53372 0.76510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.93473724D-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: 2.58771 -2.00000 0.41229 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00153588 RMS(Int)= 0.00000300 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68337 0.00000 -0.00002 0.00002 0.00000 2.68337 R2 2.06215 -0.00000 0.00001 -0.00000 0.00000 2.06216 R3 2.07373 -0.00000 0.00000 -0.00000 0.00000 2.07374 R4 2.07382 -0.00000 0.00001 -0.00001 -0.00000 2.07382 R5 2.59946 -0.00002 -0.00004 -0.00000 -0.00005 2.59941 R6 2.62376 0.00002 0.00009 -0.00001 0.00008 2.62384 R7 2.66576 -0.00002 -0.00015 0.00006 -0.00009 2.66567 R8 2.65220 -0.00001 -0.00011 0.00001 -0.00009 2.65211 R9 2.04944 0.00000 0.00001 -0.00000 0.00001 2.04945 R10 2.61988 0.00001 0.00009 -0.00001 0.00009 2.61997 R11 2.05172 -0.00000 0.00002 -0.00001 0.00001 2.05173 R12 2.66695 -0.00001 -0.00014 0.00005 -0.00008 2.66687 R13 2.04607 0.00000 -0.00001 -0.00001 -0.00002 2.04604 R14 2.65262 0.00002 0.00006 -0.00001 0.00005 2.65267 R15 2.79918 -0.00001 0.00026 -0.00005 0.00021 2.79938 R16 2.57315 0.00001 0.00022 -0.00007 0.00015 2.57330 R17 1.84048 -0.00000 -0.00000 -0.00001 -0.00001 1.84047 R18 2.41832 -0.00001 -0.00007 0.00003 -0.00004 2.41828 R19 2.06390 0.00001 -0.00006 0.00004 -0.00002 2.06388 R20 2.65769 0.00003 0.00024 -0.00002 0.00022 2.65791 R21 2.65371 -0.00001 -0.00007 0.00000 -0.00007 2.65364 R22 2.65470 0.00000 -0.00008 0.00001 -0.00007 2.65464 R23 2.63359 0.00000 0.00001 -0.00002 -0.00001 2.63358 R24 2.05240 0.00000 -0.00001 0.00001 0.00000 2.05240 R25 2.64619 0.00000 0.00003 0.00001 0.00004 2.64623 R26 2.05647 -0.00000 0.00001 -0.00001 0.00000 2.05648 R27 2.65015 0.00000 -0.00005 0.00000 -0.00005 2.65010 R28 2.85585 0.00000 0.00002 -0.00000 0.00002 2.85586 R29 2.63095 -0.00001 0.00010 -0.00003 0.00007 2.63102 R30 2.05666 -0.00000 -0.00000 -0.00000 -0.00001 2.05666 R31 2.05273 -0.00000 -0.00002 0.00001 -0.00001 2.05272 R32 2.07166 -0.00000 -0.00003 -0.00001 -0.00004 2.07162 R33 2.06971 0.00000 0.00001 0.00001 0.00002 2.06973 R34 2.07602 0.00000 0.00001 0.00000 0.00002 2.07603 A1 1.85194 -0.00000 0.00001 -0.00000 0.00001 1.85195 A2 1.94049 -0.00000 0.00006 -0.00005 0.00001 1.94050 A3 1.94096 -0.00000 -0.00003 0.00003 -0.00000 1.94096 A4 1.91004 0.00000 -0.00004 0.00001 -0.00003 1.91001 A5 1.91087 0.00000 0.00001 0.00001 0.00001 1.91088 A6 1.90860 0.00000 -0.00000 0.00000 -0.00000 1.90860 A7 2.06233 0.00000 -0.00007 0.00004 -0.00003 2.06230 A8 2.20519 -0.00001 0.00005 -0.00007 -0.00002 2.20517 A9 1.97706 0.00001 0.00010 0.00002 0.00013 1.97718 A10 2.10093 -0.00000 -0.00015 0.00005 -0.00011 2.10082 A11 2.08040 0.00000 0.00008 -0.00003 0.00005 2.08045 A12 2.10724 0.00000 0.00010 -0.00005 0.00005 2.10728 A13 2.09554 -0.00000 -0.00017 0.00008 -0.00009 2.09545 A14 2.10627 -0.00000 0.00008 -0.00003 0.00005 2.10632 A15 2.08257 0.00000 -0.00016 0.00007 -0.00009 2.08249 A16 2.09434 0.00000 0.00008 -0.00004 0.00004 2.09438 A17 2.11131 0.00000 -0.00017 0.00009 -0.00009 2.11122 A18 2.09200 -0.00000 0.00007 -0.00007 -0.00000 2.09199 A19 2.07976 0.00000 0.00011 -0.00002 0.00009 2.07985 A20 2.06132 -0.00001 0.00011 -0.00008 0.00003 2.06135 A21 2.16458 -0.00001 0.00004 0.00005 0.00009 2.16467 A22 2.05430 0.00001 -0.00014 0.00002 -0.00011 2.05418 A23 2.10604 0.00001 0.00007 0.00000 0.00007 2.10611 A24 2.07909 -0.00000 -0.00009 0.00007 -0.00002 2.07907 A25 2.09802 -0.00001 0.00002 -0.00008 -0.00006 2.09796 A26 1.86374 -0.00000 -0.00004 -0.00005 -0.00009 1.86365 A27 2.29001 0.00001 0.00010 0.00006 0.00016 2.29017 A28 1.98385 -0.00001 -0.00028 0.00011 -0.00017 1.98368 A29 2.00896 0.00000 0.00019 -0.00017 0.00002 2.00897 A30 2.18025 -0.00004 -0.00038 0.00010 -0.00028 2.17998 A31 2.12805 0.00000 -0.00010 -0.00001 -0.00011 2.12794 A32 2.08190 -0.00001 0.00000 0.00000 0.00001 2.08191 A33 2.06780 0.00000 0.00013 -0.00002 0.00011 2.06791 A34 2.10065 -0.00000 -0.00007 0.00001 -0.00006 2.10059 A35 2.08161 0.00000 0.00002 0.00001 0.00003 2.08163 A36 2.10091 -0.00000 0.00005 -0.00001 0.00003 2.10094 A37 2.12239 -0.00000 -0.00000 0.00000 -0.00000 2.12239 A38 2.07772 0.00000 0.00004 -0.00002 0.00002 2.07773 A39 2.08307 0.00000 -0.00004 0.00002 -0.00001 2.08306 A40 2.05206 0.00000 0.00003 -0.00000 0.00003 2.05208 A41 2.11797 -0.00001 -0.00011 0.00000 -0.00011 2.11787 A42 2.11282 0.00000 0.00008 -0.00000 0.00008 2.11290 A43 2.12069 -0.00000 -0.00001 -0.00001 -0.00002 2.12067 A44 2.08390 -0.00000 0.00004 -0.00002 0.00002 2.08391 A45 2.07850 0.00000 -0.00003 0.00003 0.00000 2.07851 A46 2.10211 0.00000 -0.00008 0.00002 -0.00006 2.10206 A47 2.07494 -0.00001 0.00009 -0.00004 0.00005 2.07499 A48 2.10608 0.00000 -0.00001 0.00002 0.00001 2.10609 A49 1.94713 -0.00000 -0.00004 0.00000 -0.00004 1.94710 A50 1.94447 0.00000 0.00001 0.00002 0.00003 1.94450 A51 1.94738 -0.00000 0.00001 -0.00002 -0.00001 1.94737 A52 1.88188 0.00000 0.00003 0.00001 0.00004 1.88192 A53 1.86728 0.00000 0.00004 0.00001 0.00005 1.86733 A54 1.87171 -0.00000 -0.00006 -0.00002 -0.00008 1.87163 D1 3.13433 -0.00000 -0.00047 -0.00005 -0.00052 3.13381 D2 -1.07355 -0.00000 -0.00048 -0.00006 -0.00054 -1.07409 D3 1.05776 -0.00000 -0.00047 -0.00007 -0.00054 1.05723 D4 0.01511 0.00000 0.00097 -0.00008 0.00088 0.01600 D5 -3.12168 0.00000 0.00062 0.00026 0.00088 -3.12081 D6 -3.13500 -0.00000 -0.00061 0.00048 -0.00013 -3.13513 D7 0.00391 -0.00000 -0.00028 0.00019 -0.00009 0.00383 D8 0.00148 0.00000 -0.00024 0.00012 -0.00012 0.00136 D9 3.14040 -0.00000 0.00009 -0.00017 -0.00008 3.14032 D10 -3.13591 0.00000 0.00047 -0.00036 0.00011 -3.13580 D11 -0.00385 0.00000 0.00044 -0.00026 0.00018 -0.00368 D12 0.01016 -0.00000 0.00014 -0.00004 0.00010 0.01026 D13 -3.14097 0.00000 0.00011 0.00006 0.00017 -3.14080 D14 -0.00799 0.00000 0.00022 -0.00019 0.00003 -0.00796 D15 3.12978 0.00000 0.00006 -0.00011 -0.00005 3.12972 D16 3.13626 0.00000 -0.00012 0.00010 -0.00001 3.13624 D17 -0.00916 0.00000 -0.00027 0.00018 -0.00010 -0.00925 D18 0.00295 0.00000 -0.00010 0.00017 0.00008 0.00303 D19 3.12777 -0.00000 0.00038 -0.00021 0.00017 3.12794 D20 -3.13479 0.00000 0.00006 0.00010 0.00016 -3.13463 D21 -0.00997 -0.00000 0.00054 -0.00028 0.00025 -0.00972 D22 0.00847 -0.00000 -0.00001 -0.00009 -0.00009 0.00837 D23 3.06495 0.00000 0.00014 -0.00018 -0.00004 3.06491 D24 -3.11647 -0.00000 -0.00047 0.00029 -0.00018 -3.11665 D25 -0.05998 0.00000 -0.00033 0.00019 -0.00013 -0.06012 D26 -0.01493 0.00000 -0.00002 0.00002 0.00000 -0.01493 D27 3.13630 0.00000 0.00002 -0.00008 -0.00006 3.13624 D28 -3.07687 0.00000 -0.00016 0.00011 -0.00005 -3.07692 D29 0.07437 -0.00000 -0.00013 0.00001 -0.00012 0.07425 D30 0.44852 -0.00000 -0.00049 0.00056 0.00007 0.44859 D31 -2.66221 -0.00001 -0.00049 0.00039 -0.00010 -2.66231 D32 -2.77786 0.00000 -0.00033 0.00046 0.00013 -2.77774 D33 0.39460 -0.00000 -0.00033 0.00029 -0.00004 0.39455 D34 0.04199 -0.00000 -0.00069 0.00007 -0.00062 0.04137 D35 -3.10909 -0.00000 -0.00072 0.00016 -0.00056 -3.10965 D36 0.14763 -0.00000 -0.00093 0.00009 -0.00084 0.14680 D37 -3.02518 0.00000 -0.00093 0.00027 -0.00066 -3.02585 D38 1.10653 -0.00002 0.00239 -0.00110 0.00129 1.10782 D39 -2.14868 -0.00001 0.00273 -0.00136 0.00137 -2.14731 D40 3.04856 0.00000 0.00036 -0.00020 0.00017 3.04872 D41 -0.08536 0.00000 0.00020 -0.00020 0.00001 -0.08536 D42 0.01970 -0.00000 0.00003 0.00006 0.00009 0.01979 D43 -3.11422 -0.00000 -0.00013 0.00006 -0.00007 -3.11429 D44 -3.07203 -0.00000 -0.00029 0.00020 -0.00008 -3.07211 D45 0.08055 -0.00000 -0.00034 0.00023 -0.00012 0.08043 D46 -0.04012 0.00000 0.00003 -0.00005 -0.00002 -0.04014 D47 3.11245 0.00000 -0.00003 -0.00002 -0.00005 3.11240 D48 0.00586 -0.00000 -0.00009 -0.00001 -0.00010 0.00576 D49 -3.13931 0.00000 -0.00006 -0.00004 -0.00010 -3.13942 D50 3.13969 0.00000 0.00007 -0.00001 0.00006 3.13976 D51 -0.00548 0.00000 0.00010 -0.00004 0.00006 -0.00542 D52 -0.01103 0.00000 0.00009 -0.00006 0.00004 -0.01100 D53 -3.12508 0.00000 0.00012 0.00006 0.00018 -3.12490 D54 3.13415 0.00000 0.00007 -0.00002 0.00004 3.13419 D55 0.02010 0.00000 0.00009 0.00010 0.00019 0.02029 D56 -0.00975 -0.00000 -0.00004 0.00007 0.00003 -0.00972 D57 -3.13638 -0.00000 -0.00011 0.00006 -0.00005 -3.13643 D58 3.10438 -0.00000 -0.00006 -0.00005 -0.00011 3.10427 D59 -0.02224 -0.00000 -0.00014 -0.00006 -0.00020 -0.02245 D60 -2.45815 -0.00001 -0.00419 -0.00146 -0.00565 -2.46380 D61 -0.35395 -0.00001 -0.00417 -0.00143 -0.00560 -0.35956 D62 1.73745 -0.00001 -0.00422 -0.00146 -0.00569 1.73177 D63 0.71195 -0.00001 -0.00417 -0.00134 -0.00550 0.70645 D64 2.81614 -0.00001 -0.00414 -0.00131 -0.00545 2.81069 D65 -1.37564 -0.00001 -0.00420 -0.00133 -0.00553 -1.38117 D66 0.03579 -0.00000 -0.00003 -0.00002 -0.00005 0.03574 D67 -3.11698 -0.00000 0.00003 -0.00004 -0.00001 -3.11700 D68 -3.12072 -0.00000 0.00005 -0.00001 0.00004 -3.12068 D69 0.00969 -0.00000 0.00011 -0.00003 0.00007 0.00976 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.008638 0.001800 NO RMS Displacement 0.001536 0.001200 NO Predicted change in Energy=-1.318295D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006030 -0.802827 -0.070544 2 8 0 -0.022191 -0.646223 1.340680 3 6 0 1.109567 -0.159971 1.952903 4 6 0 2.287441 0.219342 1.323142 5 6 0 3.357755 0.690412 2.099129 6 6 0 3.243503 0.787279 3.477440 7 6 0 2.052636 0.412445 4.135429 8 6 0 0.990279 -0.071084 3.355646 9 8 0 -0.176126 -0.450787 3.946951 10 1 0 -0.757906 -0.777098 3.237299 11 6 0 1.887826 0.399299 5.607544 12 7 0 2.481118 1.060870 6.528391 13 6 0 3.369755 2.128433 6.307293 14 6 0 2.956739 3.324289 5.697987 15 6 0 3.834631 4.401680 5.594331 16 6 0 5.145536 4.329610 6.081412 17 6 0 5.545639 3.133209 6.693935 18 6 0 4.672920 2.056590 6.826896 19 1 0 4.990111 1.144321 7.323994 20 1 0 6.556650 3.046524 7.087405 21 6 0 6.085912 5.508725 5.985084 22 1 0 7.106817 5.191078 5.742950 23 1 0 5.762879 6.215789 5.213533 24 1 0 6.138156 6.062260 6.932590 25 1 0 3.491552 5.319012 5.119921 26 1 0 1.943519 3.402638 5.314803 27 1 0 1.146573 -0.321644 5.959104 28 1 0 4.081959 1.140482 4.064400 29 1 0 4.283551 0.977030 1.609684 30 1 0 2.386106 0.152374 0.245196 31 1 0 -0.984556 -1.202292 -0.342083 32 1 0 0.148119 0.159682 -0.574574 33 1 0 0.776112 -1.506363 -0.382987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419979 0.000000 3 C 2.398365 1.375548 0.000000 4 C 2.871794 2.466559 1.388476 0.000000 5 C 4.272270 3.712933 2.408087 1.403436 0.000000 6 C 5.067158 4.157575 2.788401 2.424377 1.386426 7 C 4.837892 3.638173 2.445498 2.828671 2.434567 8 C 3.642370 2.327224 1.410610 2.428590 2.786333 9 O 4.036475 2.618118 2.390357 3.660958 4.147903 10 H 3.392316 2.038522 2.349037 3.732430 4.515272 11 C 6.105119 4.790346 3.778210 4.306759 3.815025 12 N 7.294190 6.007750 4.930182 5.276390 4.530352 13 C 7.788775 6.623538 5.413498 5.445897 4.447099 14 C 7.686809 6.604931 5.438544 5.406285 4.477711 15 C 8.598161 7.645257 6.441633 6.174852 5.120289 16 C 9.525078 8.598771 7.313684 6.906818 5.683177 17 C 9.595394 8.598964 7.280189 6.924730 5.645027 18 C 8.811555 7.710242 6.431674 6.273539 5.093906 19 H 9.134112 8.008075 6.753401 6.646069 5.492707 20 H 10.446172 9.483795 8.143429 7.710112 6.377075 21 C 10.659178 9.836808 8.553164 8.008724 6.764586 22 H 10.968874 10.211602 8.886236 8.214575 6.898470 23 H 10.510126 9.775133 8.540219 7.948030 6.783356 24 H 11.572568 10.687520 9.423383 8.968478 7.742721 25 H 8.755051 7.887527 6.761887 6.470861 5.528745 26 H 7.105536 6.004244 4.968907 5.117129 4.438107 27 H 6.157652 4.775060 4.009632 4.804829 4.562125 28 H 6.130731 5.239753 3.871009 3.403422 2.142271 29 H 4.938781 4.609417 3.388915 2.154217 1.085727 30 H 2.595075 2.763646 2.154850 1.084522 2.161170 31 H 1.091247 2.016693 3.277002 3.937002 5.328931 32 H 1.097374 2.084871 2.722994 2.860347 4.210953 33 H 1.097420 2.085223 2.716679 2.858855 4.201381 6 7 8 9 10 6 C 0.000000 7 C 1.411246 0.000000 8 C 2.414258 1.403732 0.000000 9 O 3.667031 2.397514 1.361733 0.000000 10 H 4.303048 3.181320 1.889078 0.973937 0.000000 11 C 2.554552 1.481370 2.469391 2.782106 3.741907 12 N 3.156642 2.516013 3.683779 4.001235 4.969979 13 C 3.134119 3.065357 4.383150 4.979645 5.908008 14 C 3.383708 3.426051 4.569691 5.208855 6.055984 15 C 4.230196 4.606289 5.753926 6.507417 7.312096 16 C 4.790252 5.356964 6.637927 7.465133 8.307712 17 C 4.598810 5.113666 6.493302 7.289002 8.183735 18 C 3.856584 4.100377 5.489846 6.172055 7.099920 19 H 4.239587 4.396743 5.763996 6.374857 7.309763 20 H 5.395644 5.994888 7.391210 8.211206 9.107477 21 C 6.054719 6.757264 8.000856 8.881605 9.690188 22 H 6.281017 7.138922 8.414369 9.386028 10.185838 23 H 6.231372 6.971873 8.108898 9.017719 9.763535 24 H 6.938480 7.512390 8.770010 9.550078 10.391712 25 H 4.826580 5.207121 6.198562 6.936736 7.665815 26 H 3.450502 3.216222 4.100452 4.605736 5.392951 27 H 3.432999 2.164631 2.620152 2.411425 3.353013 28 H 1.082720 2.157136 3.395395 4.547221 5.271196 29 H 2.146209 3.416888 3.872023 5.233564 5.580536 30 H 3.403768 3.913151 3.416602 4.542227 4.438628 31 H 6.035199 5.646240 4.341982 4.428785 3.611667 32 H 5.137519 5.086767 4.026055 4.574057 4.028500 33 H 5.123642 5.072220 4.010396 4.557342 3.998939 11 12 13 14 15 11 C 0.000000 12 N 1.279699 0.000000 13 C 2.382366 1.406503 0.000000 14 C 3.115497 2.457407 1.404246 0.000000 15 C 4.450762 3.723638 2.427360 1.393633 0.000000 16 C 5.126848 4.240705 2.837182 2.438958 1.400326 17 C 4.694050 3.703145 2.427661 2.780437 2.397018 18 C 3.462684 2.425811 1.404773 2.413871 2.778740 19 H 3.622904 2.633438 2.151211 3.395697 3.864874 20 H 5.567379 4.567853 3.407017 3.868720 3.387493 21 C 6.623647 5.750925 4.348299 3.826998 2.538997 22 H 7.086420 6.250810 4.864557 4.550832 3.369338 23 H 7.000203 6.250760 4.861053 4.058312 2.674722 24 H 7.203484 6.208962 4.850777 4.375174 3.139218 25 H 5.197432 4.597449 3.406536 2.144553 1.088240 26 H 3.018087 2.691781 2.154712 1.086086 2.156971 27 H 1.092158 2.004107 3.326658 4.078935 5.446881 28 H 2.782960 2.939436 2.552225 2.950210 3.610717 29 H 4.696398 5.239224 4.922223 4.897374 5.273250 30 H 5.391107 6.349247 6.451465 6.334003 6.983414 31 H 6.798069 8.020986 8.617886 8.515056 9.479983 32 H 6.426708 7.530414 7.849523 7.566248 8.345077 33 H 6.383879 7.567356 8.043542 8.066509 8.943592 16 17 18 19 20 16 C 0.000000 17 C 1.402370 0.000000 18 C 2.438388 1.392274 0.000000 19 H 3.422606 2.158995 1.086255 0.000000 20 H 2.156288 1.088337 2.143893 2.475559 0.000000 21 C 1.511257 2.537211 3.823929 4.694835 2.738456 22 H 2.168711 2.752539 4.113856 4.832844 2.590242 23 H 2.166102 3.426526 4.592373 5.547162 3.766393 24 H 2.170685 2.997895 4.266554 5.065306 3.048569 25 H 2.153844 3.387408 3.866885 4.952945 4.293021 26 H 3.420508 3.866505 3.398220 4.291685 4.954787 27 H 6.135212 5.641611 4.340988 4.334140 6.471982 28 H 3.920469 3.609401 2.969827 3.383742 4.346913 29 H 5.655012 5.664943 5.341943 5.760256 6.281338 30 H 7.689290 7.775234 7.223180 7.607508 8.519704 31 H 10.461418 10.533070 9.696474 9.998599 11.406994 32 H 9.309384 9.529234 8.879968 9.316747 10.397550 33 H 9.743660 9.713745 8.936563 9.175046 10.485712 21 22 23 24 25 21 C 0.000000 22 H 1.096255 0.000000 23 H 1.095254 1.771013 0.000000 24 H 1.098589 1.764230 1.766228 0.000000 25 H 2.741387 3.670787 2.443746 3.292826 0.000000 26 H 4.695136 5.481010 4.744637 5.223581 2.471209 27 H 7.641397 8.121659 8.037673 8.161974 6.166049 28 H 5.175558 5.326784 5.468523 6.056267 4.350037 29 H 6.552014 6.543158 6.528456 7.591604 5.639311 30 H 8.679019 8.826038 8.535336 9.681212 7.188818 31 H 11.621631 11.973852 11.463886 12.507103 9.612307 32 H 10.339186 10.660654 10.084847 11.272910 8.380006 33 H 10.860836 11.066194 10.761994 11.813266 9.178309 26 27 28 29 30 26 H 0.000000 27 H 3.862710 0.000000 28 H 3.354666 3.787375 0.000000 29 H 5.008715 5.517665 2.468397 0.000000 30 H 6.038296 5.865993 4.294018 2.478342 0.000000 31 H 7.859986 6.709859 7.111628 6.025926 3.679861 32 H 6.958807 6.627030 6.160937 4.747719 2.383414 33 H 7.610910 6.462423 6.141145 4.737099 2.395434 31 32 33 31 H 0.000000 32 H 1.786610 0.000000 33 H 1.787200 1.790750 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 -5.346637 -1.273674 -0.329448 2 8 0 -4.414967 -0.206741 -0.429362 3 6 0 -3.133686 -0.419138 0.023781 4 6 0 -2.636968 -1.597341 0.565053 5 6 0 -1.299924 -1.645869 0.988836 6 6 0 -0.477056 -0.537212 0.862564 7 6 0 -0.961512 0.667369 0.309479 8 6 0 -2.303396 0.714503 -0.099897 9 8 0 -2.817106 1.857164 -0.633512 10 1 0 -3.757374 1.683181 -0.818386 11 6 0 -0.172499 1.918487 0.228118 12 7 0 1.090919 2.117295 0.184752 13 6 0 2.059834 1.108309 0.038457 14 6 0 2.133749 0.311560 -1.115507 15 6 0 3.173097 -0.603165 -1.274394 16 6 0 4.164740 -0.763910 -0.298834 17 6 0 4.085191 0.041327 0.846552 18 6 0 3.066892 0.976800 1.008986 19 1 0 3.031199 1.609395 1.891313 20 1 0 4.843197 -0.055611 1.621475 21 6 0 5.301071 -1.742358 -0.486694 22 1 0 5.550445 -2.254776 0.449797 23 1 0 5.051951 -2.506361 -1.230886 24 1 0 6.215031 -1.238920 -0.830386 25 1 0 3.210775 -1.208347 -2.178054 26 1 0 1.376011 0.421109 -1.885841 27 1 0 -0.784123 2.823314 0.231648 28 1 0 0.548784 -0.585373 1.205514 29 1 0 -0.912660 -2.562755 1.422598 30 1 0 -3.270315 -2.472134 0.664026 31 1 0 -6.286907 -0.893276 -0.731952 32 1 0 -5.021417 -2.140560 -0.918490 33 1 0 -5.491816 -1.577465 0.715045 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9975022 0.1969330 0.1784362 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1214.9189221420 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.62D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93704/Gau-91857.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000116 0.000007 -0.000007 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -785.799488455 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0095 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 -0.000003775 -0.000003372 -0.000012501 2 8 0.000011187 0.000010026 0.000007459 3 6 0.000009369 -0.000010026 0.000002531 4 6 -0.000006035 0.000004772 -0.000010382 5 6 0.000020228 0.000000161 0.000002927 6 6 -0.000015616 0.000003688 -0.000023701 7 6 -0.000008947 -0.000006189 0.000085333 8 6 -0.000038578 -0.000009570 0.000013404 9 8 0.000031480 0.000019534 -0.000021919 10 1 -0.000004895 -0.000008779 0.000000373 11 6 0.000001651 0.000017824 -0.000072612 12 7 0.000058483 -0.000022699 -0.000000073 13 6 -0.000043464 -0.000020979 0.000012845 14 6 0.000014025 0.000016531 -0.000016789 15 6 -0.000008558 0.000010140 0.000009508 16 6 0.000002488 0.000000497 -0.000000877 17 6 -0.000002253 -0.000024879 -0.000010742 18 6 0.000013532 0.000027279 0.000008699 19 1 -0.000004082 -0.000005534 -0.000003160 20 1 -0.000000351 0.000003425 -0.000001075 21 6 0.000004047 -0.000005435 -0.000001083 22 1 -0.000001676 -0.000001890 0.000011783 23 1 0.000005567 -0.000002195 -0.000006848 24 1 -0.000009668 0.000008235 -0.000002098 25 1 -0.000000110 -0.000000348 -0.000001669 26 1 0.000001424 0.000002648 -0.000000654 27 1 -0.000026220 -0.000001593 0.000009565 28 1 0.000008190 -0.000004869 0.000003863 29 1 -0.000001414 0.000006086 0.000009059 30 1 -0.000006275 -0.000004533 0.000000976 31 1 0.000000880 0.000000846 0.000003086 32 1 -0.000000391 -0.000000357 0.000001582 33 1 -0.000000245 0.000001555 0.000003190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085333 RMS 0.000017287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065816 RMS 0.000009151 Search for a local minimum. Step number 11 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -2.85D-07 DEPred=-1.32D-07 R= 2.16D+00 Trust test= 2.16D+00 RLast= 1.40D-02 DXMaxT set to 9.46D-01 ITU= 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00053 0.00366 0.01133 0.01432 0.01480 Eigenvalues --- 0.01861 0.02001 0.02009 0.02028 0.02072 Eigenvalues --- 0.02087 0.02091 0.02097 0.02101 0.02123 Eigenvalues --- 0.02129 0.02136 0.02138 0.02157 0.02168 Eigenvalues --- 0.02221 0.02247 0.02361 0.02557 0.03787 Eigenvalues --- 0.05709 0.07033 0.07061 0.10099 0.10655 Eigenvalues --- 0.15852 0.15953 0.15988 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16011 0.16030 0.16052 0.16168 0.16552 Eigenvalues --- 0.21053 0.21801 0.22264 0.22375 0.23022 Eigenvalues --- 0.23515 0.23958 0.24538 0.24923 0.24946 Eigenvalues --- 0.25056 0.25773 0.25938 0.31229 0.33831 Eigenvalues --- 0.33961 0.33965 0.34024 0.34112 0.34211 Eigenvalues --- 0.34666 0.34866 0.35000 0.35008 0.35274 Eigenvalues --- 0.35298 0.35310 0.35467 0.36815 0.39817 Eigenvalues --- 0.41177 0.41716 0.42100 0.42529 0.42651 Eigenvalues --- 0.44669 0.45193 0.45679 0.46082 0.46268 Eigenvalues --- 0.46325 0.46820 0.47135 0.48801 0.49996 Eigenvalues --- 0.52647 0.59889 0.76366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-6.56482828D-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: 2.65217 -2.00000 0.34783 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00376220 RMS(Int)= 0.00002210 Iteration 2 RMS(Cart)= 0.00002290 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68337 0.00000 0.00001 -0.00001 0.00000 2.68337 R2 2.06216 -0.00000 0.00000 0.00000 0.00000 2.06216 R3 2.07374 -0.00000 0.00000 0.00000 0.00000 2.07374 R4 2.07382 -0.00000 -0.00000 -0.00000 -0.00000 2.07382 R5 2.59941 -0.00001 -0.00008 -0.00001 -0.00008 2.59933 R6 2.62384 -0.00000 0.00012 0.00003 0.00016 2.62399 R7 2.66567 0.00000 -0.00012 -0.00004 -0.00016 2.66550 R8 2.65211 0.00001 -0.00013 -0.00003 -0.00015 2.65196 R9 2.04945 -0.00000 0.00001 -0.00000 0.00000 2.04945 R10 2.61997 -0.00001 0.00012 0.00001 0.00013 2.62009 R11 2.05173 -0.00000 0.00001 0.00001 0.00002 2.05174 R12 2.66687 0.00001 -0.00011 -0.00004 -0.00015 2.66672 R13 2.04604 0.00001 -0.00003 0.00002 -0.00000 2.04604 R14 2.65267 0.00000 0.00007 0.00001 0.00008 2.65275 R15 2.79938 -0.00007 0.00025 -0.00001 0.00025 2.79963 R16 2.57330 -0.00004 0.00019 0.00006 0.00024 2.57355 R17 1.84047 0.00001 -0.00002 0.00001 -0.00001 1.84047 R18 2.41828 0.00000 -0.00004 -0.00001 -0.00005 2.41823 R19 2.06388 0.00002 -0.00001 -0.00003 -0.00004 2.06384 R20 2.65791 -0.00001 0.00030 0.00007 0.00038 2.65828 R21 2.65364 0.00002 -0.00010 0.00004 -0.00006 2.65358 R22 2.65464 0.00000 -0.00009 -0.00008 -0.00016 2.65447 R23 2.63358 -0.00000 -0.00001 -0.00003 -0.00004 2.63354 R24 2.05240 -0.00000 0.00001 -0.00001 -0.00000 2.05240 R25 2.64623 -0.00000 0.00005 0.00004 0.00009 2.64632 R26 2.05648 0.00000 0.00000 0.00001 0.00001 2.05649 R27 2.65010 0.00000 -0.00006 -0.00005 -0.00011 2.64999 R28 2.85586 -0.00000 0.00002 -0.00000 0.00002 2.85588 R29 2.63102 -0.00001 0.00008 0.00006 0.00014 2.63116 R30 2.05666 -0.00000 -0.00001 -0.00001 -0.00002 2.05664 R31 2.05272 0.00000 -0.00001 -0.00001 -0.00002 2.05271 R32 2.07162 -0.00000 -0.00006 -0.00005 -0.00011 2.07152 R33 2.06973 0.00000 0.00003 0.00002 0.00005 2.06978 R34 2.07603 0.00000 0.00002 0.00002 0.00004 2.07608 A1 1.85195 -0.00000 0.00001 -0.00001 -0.00000 1.85195 A2 1.94050 -0.00000 0.00000 0.00003 0.00003 1.94053 A3 1.94096 -0.00000 -0.00000 -0.00002 -0.00002 1.94094 A4 1.91001 0.00000 -0.00004 -0.00001 -0.00005 1.90996 A5 1.91088 0.00000 0.00002 0.00001 0.00004 1.91092 A6 1.90860 0.00000 -0.00000 0.00001 0.00000 1.90860 A7 2.06230 0.00001 -0.00002 0.00001 -0.00001 2.06229 A8 2.20517 -0.00000 -0.00004 0.00006 0.00002 2.20519 A9 1.97718 -0.00001 0.00018 -0.00005 0.00014 1.97732 A10 2.10082 0.00001 -0.00014 -0.00001 -0.00016 2.10067 A11 2.08045 -0.00001 0.00006 0.00002 0.00008 2.08053 A12 2.10728 -0.00000 0.00005 0.00000 0.00005 2.10734 A13 2.09545 0.00001 -0.00011 -0.00002 -0.00013 2.09532 A14 2.10632 -0.00001 0.00005 -0.00000 0.00005 2.10637 A15 2.08249 0.00001 -0.00010 0.00001 -0.00009 2.08240 A16 2.09438 -0.00000 0.00004 -0.00000 0.00004 2.09442 A17 2.11122 0.00002 -0.00009 -0.00004 -0.00013 2.11109 A18 2.09199 -0.00001 -0.00002 0.00002 -0.00000 2.09199 A19 2.07985 -0.00001 0.00012 0.00001 0.00013 2.07999 A20 2.06135 -0.00001 0.00002 0.00006 0.00007 2.06142 A21 2.16467 -0.00001 0.00011 -0.00004 0.00007 2.16474 A22 2.05418 0.00002 -0.00013 -0.00001 -0.00014 2.05404 A23 2.10611 -0.00001 0.00011 -0.00002 0.00008 2.10620 A24 2.07907 -0.00000 -0.00001 -0.00002 -0.00002 2.07905 A25 2.09796 0.00001 -0.00010 0.00004 -0.00006 2.09790 A26 1.86365 0.00001 -0.00013 0.00009 -0.00004 1.86361 A27 2.29017 -0.00002 0.00024 -0.00011 0.00013 2.29031 A28 1.98368 0.00001 -0.00022 -0.00001 -0.00023 1.98345 A29 2.00897 0.00001 -0.00001 0.00011 0.00010 2.00908 A30 2.17998 -0.00001 -0.00039 -0.00017 -0.00056 2.17941 A31 2.12794 0.00001 -0.00013 0.00001 -0.00012 2.12782 A32 2.08191 -0.00000 -0.00001 -0.00002 -0.00003 2.08187 A33 2.06791 -0.00001 0.00015 0.00003 0.00018 2.06809 A34 2.10059 0.00001 -0.00008 0.00000 -0.00008 2.10051 A35 2.08163 -0.00000 0.00005 -0.00000 0.00004 2.08167 A36 2.10094 -0.00001 0.00003 0.00000 0.00004 2.10098 A37 2.12239 -0.00000 -0.00001 -0.00002 -0.00003 2.12236 A38 2.07773 0.00000 0.00002 0.00002 0.00004 2.07777 A39 2.08306 0.00000 -0.00001 0.00000 -0.00001 2.08305 A40 2.05208 0.00000 0.00004 0.00001 0.00005 2.05213 A41 2.11787 -0.00000 -0.00015 -0.00009 -0.00024 2.11762 A42 2.11290 0.00000 0.00011 0.00008 0.00018 2.11308 A43 2.12067 0.00000 -0.00003 0.00001 -0.00002 2.12065 A44 2.08391 -0.00001 0.00002 -0.00001 0.00000 2.08392 A45 2.07851 0.00000 0.00002 -0.00000 0.00002 2.07852 A46 2.10206 0.00001 -0.00007 -0.00003 -0.00010 2.10196 A47 2.07499 -0.00001 0.00004 0.00003 0.00007 2.07506 A48 2.10609 0.00000 0.00002 0.00000 0.00002 2.10611 A49 1.94710 -0.00000 -0.00005 -0.00005 -0.00010 1.94700 A50 1.94450 0.00000 0.00004 0.00005 0.00009 1.94459 A51 1.94737 -0.00000 -0.00002 -0.00001 -0.00003 1.94735 A52 1.88192 0.00000 0.00006 0.00005 0.00011 1.88203 A53 1.86733 0.00000 0.00007 0.00006 0.00013 1.86746 A54 1.87163 -0.00000 -0.00011 -0.00010 -0.00021 1.87142 D1 3.13381 -0.00000 -0.00072 -0.00047 -0.00119 3.13262 D2 -1.07409 -0.00000 -0.00075 -0.00048 -0.00123 -1.07532 D3 1.05723 -0.00000 -0.00075 -0.00047 -0.00122 1.05601 D4 0.01600 0.00000 0.00120 0.00078 0.00198 0.01798 D5 -3.12081 -0.00000 0.00123 0.00052 0.00175 -3.11906 D6 -3.13513 -0.00000 -0.00010 -0.00032 -0.00041 -3.13554 D7 0.00383 -0.00000 -0.00011 -0.00014 -0.00026 0.00357 D8 0.00136 0.00000 -0.00012 -0.00004 -0.00016 0.00120 D9 3.14032 0.00000 -0.00013 0.00013 -0.00001 3.14031 D10 -3.13580 0.00000 0.00009 0.00028 0.00036 -3.13544 D11 -0.00368 0.00000 0.00022 0.00017 0.00039 -0.00329 D12 0.01026 -0.00000 0.00011 0.00004 0.00014 0.01041 D13 -3.14080 -0.00000 0.00024 -0.00007 0.00017 -3.14063 D14 -0.00796 -0.00000 0.00000 0.00005 0.00005 -0.00791 D15 3.12972 0.00000 -0.00010 0.00010 0.00001 3.12973 D16 3.13624 0.00000 0.00002 -0.00012 -0.00011 3.13614 D17 -0.00925 0.00000 -0.00008 -0.00007 -0.00015 -0.00941 D18 0.00303 -0.00000 0.00013 -0.00005 0.00008 0.00311 D19 3.12794 -0.00000 0.00017 0.00015 0.00032 3.12826 D20 -3.13463 -0.00000 0.00023 -0.00010 0.00013 -3.13450 D21 -0.00972 -0.00000 0.00027 0.00010 0.00037 -0.00935 D22 0.00837 0.00000 -0.00014 0.00004 -0.00010 0.00827 D23 3.06491 0.00000 -0.00011 0.00011 0.00000 3.06491 D24 -3.11665 0.00000 -0.00018 -0.00016 -0.00034 -3.11699 D25 -0.06012 0.00000 -0.00015 -0.00008 -0.00023 -0.06035 D26 -0.01493 0.00000 0.00002 -0.00004 -0.00001 -0.01494 D27 3.13624 0.00000 -0.00011 0.00007 -0.00004 3.13620 D28 -3.07692 0.00000 -0.00002 -0.00010 -0.00012 -3.07704 D29 0.07425 -0.00000 -0.00015 0.00000 -0.00015 0.07410 D30 0.44859 -0.00000 0.00027 -0.00011 0.00016 0.44875 D31 -2.66231 -0.00001 0.00000 -0.00001 -0.00001 -2.66231 D32 -2.77774 0.00000 0.00031 -0.00004 0.00027 -2.77746 D33 0.39455 -0.00001 0.00004 0.00007 0.00011 0.39466 D34 0.04137 0.00001 -0.00084 -0.00003 -0.00086 0.04051 D35 -3.10965 0.00001 -0.00070 -0.00013 -0.00084 -3.11049 D36 0.14680 0.00001 -0.00102 0.00007 -0.00094 0.14585 D37 -3.02585 0.00002 -0.00075 -0.00003 -0.00078 -3.02663 D38 1.10782 -0.00002 0.00113 0.00067 0.00180 1.10962 D39 -2.14731 -0.00002 0.00121 0.00084 0.00205 -2.14526 D40 3.04872 -0.00000 0.00019 0.00011 0.00030 3.04903 D41 -0.08536 0.00000 -0.00001 0.00008 0.00006 -0.08529 D42 0.01979 -0.00000 0.00012 -0.00005 0.00007 0.01986 D43 -3.11429 -0.00000 -0.00009 -0.00008 -0.00017 -3.11446 D44 -3.07211 -0.00000 -0.00009 -0.00013 -0.00023 -3.07234 D45 0.08043 0.00000 -0.00012 -0.00007 -0.00020 0.08024 D46 -0.04014 0.00000 -0.00003 0.00002 -0.00001 -0.04015 D47 3.11240 0.00000 -0.00006 0.00008 0.00002 3.11243 D48 0.00576 0.00000 -0.00013 -0.00000 -0.00013 0.00563 D49 -3.13942 0.00000 -0.00014 -0.00001 -0.00015 -3.13957 D50 3.13976 -0.00000 0.00008 0.00003 0.00011 3.13987 D51 -0.00542 -0.00000 0.00007 0.00002 0.00009 -0.00533 D52 -0.01100 0.00000 0.00004 0.00008 0.00012 -0.01087 D53 -3.12490 0.00000 0.00027 0.00026 0.00052 -3.12438 D54 3.13419 0.00000 0.00005 0.00009 0.00014 3.13434 D55 0.02029 0.00000 0.00028 0.00026 0.00054 0.02083 D56 -0.00972 -0.00000 0.00005 -0.00011 -0.00006 -0.00978 D57 -3.13643 -0.00000 -0.00006 -0.00009 -0.00016 -3.13659 D58 3.10427 -0.00000 -0.00018 -0.00029 -0.00046 3.10380 D59 -0.02245 -0.00000 -0.00029 -0.00027 -0.00056 -0.02301 D60 -2.46380 -0.00001 -0.00820 -0.00653 -0.01473 -2.47853 D61 -0.35956 -0.00001 -0.00812 -0.00647 -0.01459 -0.37415 D62 1.73177 -0.00001 -0.00824 -0.00657 -0.01481 1.71695 D63 0.70645 -0.00001 -0.00797 -0.00635 -0.01432 0.69213 D64 2.81069 -0.00001 -0.00789 -0.00629 -0.01418 2.79651 D65 -1.38117 -0.00001 -0.00801 -0.00639 -0.01440 -1.39557 D66 0.03574 0.00000 -0.00006 0.00006 0.00000 0.03575 D67 -3.11700 -0.00000 -0.00003 -0.00001 -0.00003 -3.11703 D68 -3.12068 -0.00000 0.00005 0.00004 0.00010 -3.12058 D69 0.00976 -0.00000 0.00008 -0.00002 0.00007 0.00983 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.023203 0.001800 NO RMS Displacement 0.003762 0.001200 NO Predicted change in Energy=-3.162031D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005415 -0.803246 -0.070315 2 8 0 -0.022266 -0.645219 1.340744 3 6 0 1.109460 -0.159178 1.953094 4 6 0 2.287265 0.220753 1.323394 5 6 0 3.357416 0.691971 2.099370 6 6 0 3.243323 0.788419 3.477792 7 6 0 2.052719 0.412844 4.135661 8 6 0 0.990433 -0.070844 3.355807 9 8 0 -0.175806 -0.451307 3.947249 10 1 0 -0.757838 -0.776865 3.237462 11 6 0 1.887841 0.399127 5.607895 12 7 0 2.480573 1.060686 6.529074 13 6 0 3.369421 2.128277 6.307691 14 6 0 2.955953 3.324587 5.699655 15 6 0 3.834119 4.401671 5.595421 16 6 0 5.145655 4.328802 6.080815 17 6 0 5.546133 3.131941 6.692061 18 6 0 4.673141 2.055510 6.825535 19 1 0 4.990633 1.142808 7.321626 20 1 0 6.557656 3.044626 7.084047 21 6 0 6.085932 5.507999 5.984336 22 1 0 7.109443 5.189269 5.755228 23 1 0 5.770135 6.208521 5.203834 24 1 0 6.127964 6.069409 6.927734 25 1 0 3.490831 5.319394 5.121902 26 1 0 1.942299 3.403452 5.317729 27 1 0 1.146877 -0.322333 5.958939 28 1 0 4.081632 1.142052 4.064698 29 1 0 4.283039 0.979020 1.609831 30 1 0 2.385947 0.154283 0.245416 31 1 0 -0.983638 -1.203443 -0.341875 32 1 0 0.148462 0.158814 -0.575286 33 1 0 0.777215 -1.506714 -0.381681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419980 0.000000 3 C 2.398323 1.375504 0.000000 4 C 2.871826 2.466605 1.388558 0.000000 5 C 4.272217 3.712929 2.408144 1.403356 0.000000 6 C 5.067224 4.157687 2.788551 2.424401 1.386494 7 C 4.837874 3.638217 2.445516 2.828561 2.434468 8 C 3.642312 2.327218 1.410523 2.428478 2.786240 9 O 4.036548 2.618215 2.390377 3.661010 4.147940 10 H 3.392378 2.038612 2.349029 3.732499 4.515313 11 C 6.105095 4.790380 3.778247 4.306774 3.815122 12 N 7.294266 6.007752 4.930275 5.276548 4.530683 13 C 7.788601 6.623170 5.413168 5.445449 4.446694 14 C 7.687734 6.605244 5.439014 5.406716 4.478157 15 C 8.598474 7.644938 6.441402 6.174386 5.119716 16 C 9.524067 8.597475 7.312382 6.905035 5.681219 17 C 9.593493 8.597127 7.278279 6.922270 5.642406 18 C 8.809888 7.708678 6.430035 6.271546 5.091857 19 H 9.131726 8.006069 6.751282 6.643581 5.490229 20 H 10.443415 9.481343 8.140877 7.706855 6.373659 21 C 10.658101 9.835401 8.551788 8.006822 6.762535 22 H 10.975809 10.217151 8.891676 8.220748 6.904251 23 H 10.504213 9.769806 8.534447 7.939871 6.774306 24 H 11.568251 10.682978 9.419540 8.964729 7.739889 25 H 8.756116 7.887687 6.762176 6.470963 5.528701 26 H 7.107806 6.005635 4.970586 5.118914 4.439878 27 H 6.157188 4.774817 4.009341 4.804550 4.561970 28 H 6.130780 5.239870 3.871160 3.403423 2.142330 29 H 4.938644 4.609361 3.388942 2.154096 1.085736 30 H 2.595219 2.763772 2.154957 1.084524 2.161019 31 H 1.091248 2.016694 3.276954 3.937037 5.328885 32 H 1.097376 2.084895 2.723479 2.860647 4.211345 33 H 1.097417 2.085207 2.716139 2.858614 4.200865 6 7 8 9 10 6 C 0.000000 7 C 1.411166 0.000000 8 C 2.414276 1.403773 0.000000 9 O 3.667118 2.397619 1.361862 0.000000 10 H 4.303157 3.181414 1.889158 0.973934 0.000000 11 C 2.554647 1.481500 2.469436 2.782017 3.741861 12 N 3.156935 2.516184 3.683816 4.001036 4.969769 13 C 3.133600 3.064984 4.382846 4.979415 5.907658 14 C 3.383992 3.426390 4.570103 5.209243 6.056115 15 C 4.229537 4.605977 5.753765 6.507485 7.311858 16 C 4.788414 5.355801 6.636900 7.464549 8.306848 17 C 4.596363 5.112006 6.491751 7.287952 8.182485 18 C 3.854515 4.098827 5.488419 6.170976 7.098742 19 H 4.237186 4.394833 5.762141 6.373359 7.308245 20 H 5.392620 5.992805 7.389175 8.209784 9.105847 21 C 6.052902 6.756109 7.999798 8.881014 9.689272 22 H 6.284988 7.141966 8.418331 9.389341 10.189602 23 H 6.224267 6.967786 8.105010 9.015904 9.760976 24 H 6.936290 7.509995 8.766733 9.546756 10.387677 25 H 4.826395 5.207213 6.198851 6.937220 7.665942 26 H 3.452018 3.217640 4.101941 4.606924 5.393820 27 H 3.432921 2.164573 2.619927 2.411020 3.352756 28 H 1.082717 2.157143 3.395461 4.547347 5.271340 29 H 2.146303 3.416827 3.871938 5.233609 5.580569 30 H 3.403744 3.913043 3.416530 4.542344 4.438779 31 H 6.035277 5.646253 4.341956 4.428870 3.611732 32 H 5.138288 5.087607 4.026804 4.575010 4.029134 33 H 5.122973 5.071292 4.009489 4.556509 3.998408 11 12 13 14 15 11 C 0.000000 12 N 1.279673 0.000000 13 C 2.382174 1.406702 0.000000 14 C 3.115702 2.457472 1.404216 0.000000 15 C 4.450676 3.723705 2.427261 1.393611 0.000000 16 C 5.126340 4.240776 2.837040 2.438961 1.400374 17 C 4.693271 3.703284 2.427582 2.780470 2.397045 18 C 3.461813 2.425885 1.404686 2.413897 2.778779 19 H 3.621775 2.633492 2.151172 3.395714 3.864906 20 H 5.566405 4.567999 3.406944 3.868745 3.387512 21 C 6.623160 5.750995 4.348162 3.826892 2.538873 22 H 7.087474 6.250637 4.864427 4.553197 3.372476 23 H 6.998895 6.251214 4.861102 4.059869 2.676977 24 H 7.202272 6.208840 4.850416 4.370799 3.133390 25 H 5.197576 4.597537 3.406474 2.144563 1.088247 26 H 3.018796 2.691774 2.154710 1.086085 2.156974 27 H 1.092137 2.004131 3.326683 4.079216 5.446984 28 H 2.783184 2.939925 2.551646 2.950202 3.609639 29 H 4.696569 5.239705 4.921928 4.897908 5.272665 30 H 5.391125 6.349400 6.450973 6.334386 6.982840 31 H 6.798042 8.021034 8.617784 8.516073 9.480483 32 H 6.427667 7.531537 7.850397 7.568289 8.346468 33 H 6.382847 7.566473 8.042412 8.066660 8.943122 16 17 18 19 20 16 C 0.000000 17 C 1.402313 0.000000 18 C 2.438388 1.392348 0.000000 19 H 3.422602 2.159070 1.086247 0.000000 20 H 2.156230 1.088327 2.143963 2.475665 0.000000 21 C 1.511268 2.537303 3.824039 4.694988 2.738630 22 H 2.168610 2.748489 4.111152 4.828748 2.582580 23 H 2.166198 3.424958 4.591384 5.545639 3.763724 24 H 2.170695 3.003796 4.270637 5.071496 3.059147 25 H 2.153888 3.387420 3.866932 4.952985 4.293018 26 H 3.420536 3.866539 3.398224 4.291673 4.954812 27 H 6.134993 5.641181 4.340468 4.333360 6.471384 28 H 3.918195 3.606585 2.967577 3.381400 4.343610 29 H 5.652862 5.662114 5.339905 5.757788 6.277551 30 H 7.687294 7.772545 7.221072 7.604888 8.516109 31 H 10.460637 10.531368 9.694931 9.996302 11.404452 32 H 9.309373 9.528308 8.879320 9.315368 10.395723 33 H 9.741682 9.710691 8.933737 9.171358 10.481664 21 22 23 24 25 21 C 0.000000 22 H 1.096200 0.000000 23 H 1.095282 1.771061 0.000000 24 H 1.098613 1.764290 1.766133 0.000000 25 H 2.741152 3.675920 2.447955 3.282990 0.000000 26 H 4.695016 5.484517 4.746969 5.217206 2.471262 27 H 7.641183 8.122280 8.037210 8.161137 6.166347 28 H 5.173366 5.329680 5.460566 6.055023 4.349357 29 H 6.549684 6.549738 6.517360 7.589196 5.639244 30 H 8.676829 8.832922 8.525986 9.677024 7.188828 31 H 11.620809 11.980792 11.458863 12.502659 9.613591 32 H 10.339050 10.669401 10.079701 11.268757 8.382181 33 H 10.858860 11.072260 10.754165 11.809137 9.178719 26 27 28 29 30 26 H 0.000000 27 H 3.863330 0.000000 28 H 3.355705 3.787526 0.000000 29 H 5.010533 5.517588 2.468505 0.000000 30 H 6.040056 5.865731 4.293943 2.478059 0.000000 31 H 7.862296 6.709374 7.111694 6.025794 3.680005 32 H 6.962266 6.627551 6.161658 4.747863 2.383256 33 H 7.612517 6.460872 6.140474 4.736644 2.395867 31 32 33 31 H 0.000000 32 H 1.786582 0.000000 33 H 1.787221 1.790753 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 -5.346444 -1.273717 -0.328418 2 8 0 -4.414487 -0.207170 -0.429799 3 6 0 -3.133233 -0.419380 0.023376 4 6 0 -2.636111 -1.597797 0.564021 5 6 0 -1.299054 -1.646336 0.987496 6 6 0 -0.476296 -0.537459 0.861684 7 6 0 -0.961152 0.667256 0.309448 8 6 0 -2.303157 0.714377 -0.099677 9 8 0 -2.817174 1.857425 -0.632496 10 1 0 -3.757249 1.683132 -0.818043 11 6 0 -0.172458 1.918757 0.228512 12 7 0 1.090832 2.118111 0.184708 13 6 0 2.059719 1.108825 0.038384 14 6 0 2.134346 0.313204 -1.116276 15 6 0 3.173334 -0.601941 -1.274908 16 6 0 4.163929 -0.764046 -0.298439 17 6 0 4.083615 0.040094 0.847592 18 6 0 3.065571 0.975984 1.009857 19 1 0 3.029237 1.607744 1.892745 20 1 0 4.840709 -0.058046 1.623242 21 6 0 5.300164 -1.742565 -0.486589 22 1 0 5.558333 -2.245385 0.452652 23 1 0 5.045992 -2.514133 -1.221247 24 1 0 6.210304 -1.241093 -0.843130 25 1 0 3.211608 -1.206401 -2.179035 26 1 0 1.377363 0.423788 -1.887203 27 1 0 -0.784540 2.823246 0.232724 28 1 0 0.549694 -0.585786 1.204153 29 1 0 -0.911655 -2.563429 1.420722 30 1 0 -3.269163 -2.472850 0.662613 31 1 0 -6.287001 -0.893150 -0.730095 32 1 0 -5.022218 -2.140988 -0.917443 33 1 0 -5.490587 -1.576990 0.716365 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9972757 0.1969879 0.1784736 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1214.9552643635 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.62D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93704/Gau-91857.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000127 -0.000000 -0.000016 Ang= -0.01 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) = -785.799489001 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0095 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 -0.000008542 0.000001069 -0.000016577 2 8 0.000000577 -0.000015101 0.000001824 3 6 0.000087379 0.000032533 -0.000036333 4 6 -0.000064007 -0.000014228 -0.000027721 5 6 0.000056974 0.000006685 0.000047265 6 6 0.000002761 0.000016923 -0.000093864 7 6 -0.000047494 -0.000016871 0.000168818 8 6 -0.000115214 -0.000032787 0.000098244 9 8 0.000099116 0.000059119 -0.000057412 10 1 0.000000910 -0.000020779 0.000000575 11 6 -0.000031450 -0.000011193 -0.000147032 12 7 0.000144690 0.000043424 -0.000046922 13 6 -0.000107207 -0.000122979 0.000071704 14 6 0.000030091 0.000063337 -0.000033642 15 6 -0.000022191 -0.000000643 0.000011401 16 6 0.000010996 0.000011215 -0.000001717 17 6 -0.000011740 -0.000035815 -0.000009063 18 6 0.000028622 0.000063311 0.000010872 19 1 -0.000000967 -0.000010149 -0.000005075 20 1 0.000000593 0.000005514 -0.000000287 21 6 0.000003130 -0.000012910 0.000002708 22 1 -0.000000740 -0.000000857 0.000010356 23 1 0.000005824 -0.000000544 -0.000007200 24 1 -0.000009453 0.000007298 -0.000002506 25 1 -0.000002516 -0.000002383 -0.000002998 26 1 0.000000892 0.000000029 0.000000106 27 1 -0.000039964 0.000002751 0.000031587 28 1 0.000008057 -0.000020038 0.000004053 29 1 -0.000003721 0.000011945 0.000019078 30 1 -0.000017874 -0.000010053 -0.000000232 31 1 0.000001448 0.000001030 0.000003663 32 1 0.000002138 0.000000145 0.000003832 33 1 -0.000001116 0.000001004 0.000002493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168818 RMS 0.000044952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121147 RMS 0.000022431 Search for a local minimum. Step number 12 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 DE= -5.45D-07 DEPred=-3.16D-07 R= 1.72D+00 Trust test= 1.72D+00 RLast= 3.59D-02 DXMaxT set to 9.46D-01 ITU= 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00024 0.00362 0.01057 0.01432 0.01480 Eigenvalues --- 0.01809 0.02005 0.02012 0.02028 0.02072 Eigenvalues --- 0.02077 0.02093 0.02096 0.02102 0.02123 Eigenvalues --- 0.02129 0.02136 0.02142 0.02157 0.02163 Eigenvalues --- 0.02220 0.02245 0.02407 0.02567 0.03758 Eigenvalues --- 0.05585 0.07032 0.07061 0.10099 0.10655 Eigenvalues --- 0.15863 0.15947 0.15984 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16011 0.16037 0.16063 0.16170 0.16670 Eigenvalues --- 0.20828 0.21838 0.22247 0.22374 0.22961 Eigenvalues --- 0.23733 0.23934 0.24822 0.24940 0.24965 Eigenvalues --- 0.25056 0.25956 0.26241 0.31229 0.33833 Eigenvalues --- 0.33961 0.33967 0.34064 0.34184 0.34228 Eigenvalues --- 0.34667 0.34965 0.35000 0.35008 0.35269 Eigenvalues --- 0.35300 0.35309 0.35467 0.37332 0.38863 Eigenvalues --- 0.41198 0.41727 0.41972 0.42527 0.42768 Eigenvalues --- 0.44865 0.45205 0.45605 0.46188 0.46332 Eigenvalues --- 0.46496 0.46946 0.47008 0.49776 0.50591 Eigenvalues --- 0.52650 0.71053 0.82885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-8.21049992D-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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.40069 -1.40069 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00539987 RMS(Int)= 0.00005061 Iteration 2 RMS(Cart)= 0.00005242 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 2.68337 0.00001 0.00000 0.00001 0.00001 2.68339 R2 2.06216 -0.00000 0.00000 -0.00000 0.00000 2.06216 R3 2.07374 -0.00000 0.00000 -0.00000 0.00000 2.07374 R4 2.07382 -0.00000 -0.00001 -0.00000 -0.00001 2.07381 R5 2.59933 0.00001 -0.00012 0.00002 -0.00010 2.59923 R6 2.62399 -0.00004 0.00022 -0.00006 0.00015 2.62415 R7 2.66550 0.00004 -0.00023 0.00008 -0.00015 2.66536 R8 2.65196 0.00005 -0.00021 0.00005 -0.00016 2.65180 R9 2.04945 -0.00000 0.00001 0.00000 0.00001 2.04947 R10 2.62009 -0.00004 0.00018 -0.00004 0.00014 2.62023 R11 2.05174 -0.00001 0.00002 -0.00001 0.00001 2.05176 R12 2.66672 0.00005 -0.00021 0.00008 -0.00014 2.66658 R13 2.04604 0.00000 -0.00001 -0.00001 -0.00001 2.04602 R14 2.65275 -0.00002 0.00011 -0.00002 0.00009 2.65283 R15 2.79963 -0.00012 0.00034 -0.00016 0.00019 2.79982 R16 2.57355 -0.00012 0.00034 -0.00015 0.00019 2.57374 R17 1.84047 0.00001 -0.00001 -0.00000 -0.00001 1.84045 R18 2.41823 0.00003 -0.00007 0.00005 -0.00002 2.41821 R19 2.06384 0.00004 -0.00006 0.00005 -0.00000 2.06384 R20 2.65828 -0.00008 0.00053 -0.00017 0.00036 2.65864 R21 2.65358 0.00006 -0.00008 0.00006 -0.00002 2.65357 R22 2.65447 0.00002 -0.00023 0.00006 -0.00017 2.65430 R23 2.63354 -0.00002 -0.00006 -0.00002 -0.00008 2.63346 R24 2.05240 -0.00000 -0.00000 0.00000 0.00000 2.05241 R25 2.64632 0.00000 0.00013 0.00001 0.00013 2.64646 R26 2.05649 0.00000 0.00002 -0.00000 0.00002 2.05651 R27 2.64999 0.00000 -0.00015 0.00001 -0.00015 2.64984 R28 2.85588 -0.00001 0.00003 -0.00001 0.00002 2.85590 R29 2.63116 -0.00002 0.00020 -0.00003 0.00016 2.63132 R30 2.05664 -0.00000 -0.00002 0.00000 -0.00002 2.05662 R31 2.05271 0.00001 -0.00002 0.00001 -0.00002 2.05269 R32 2.07152 -0.00000 -0.00015 0.00000 -0.00015 2.07137 R33 2.06978 0.00000 0.00007 0.00000 0.00008 2.06986 R34 2.07608 0.00000 0.00006 -0.00000 0.00006 2.07614 A1 1.85195 -0.00000 -0.00000 0.00001 0.00001 1.85196 A2 1.94053 -0.00000 0.00004 -0.00003 0.00002 1.94055 A3 1.94094 -0.00000 -0.00003 0.00000 -0.00003 1.94091 A4 1.90996 0.00000 -0.00007 0.00002 -0.00005 1.90991 A5 1.91092 0.00000 0.00005 -0.00000 0.00005 1.91097 A6 1.90860 0.00000 0.00001 -0.00000 0.00000 1.90861 A7 2.06229 0.00001 -0.00001 -0.00001 -0.00002 2.06227 A8 2.20519 -0.00001 0.00003 -0.00007 -0.00004 2.20515 A9 1.97732 -0.00003 0.00019 -0.00001 0.00018 1.97750 A10 2.10067 0.00004 -0.00022 0.00008 -0.00014 2.10053 A11 2.08053 -0.00002 0.00011 -0.00005 0.00006 2.08059 A12 2.10734 -0.00001 0.00007 -0.00003 0.00004 2.10738 A13 2.09532 0.00003 -0.00018 0.00008 -0.00011 2.09521 A14 2.10637 -0.00001 0.00007 -0.00003 0.00004 2.10641 A15 2.08240 0.00003 -0.00013 0.00005 -0.00008 2.08232 A16 2.09442 -0.00001 0.00006 -0.00002 0.00004 2.09446 A17 2.11109 0.00004 -0.00018 0.00010 -0.00008 2.11101 A18 2.09199 -0.00002 -0.00000 -0.00004 -0.00004 2.09196 A19 2.07999 -0.00002 0.00019 -0.00006 0.00012 2.08011 A20 2.06142 -0.00003 0.00010 -0.00008 0.00002 2.06144 A21 2.16474 0.00000 0.00010 -0.00002 0.00008 2.16482 A22 2.05404 0.00002 -0.00019 0.00009 -0.00010 2.05395 A23 2.10620 -0.00001 0.00012 -0.00002 0.00010 2.10630 A24 2.07905 0.00001 -0.00003 0.00003 0.00000 2.07905 A25 2.09790 0.00001 -0.00009 -0.00002 -0.00010 2.09779 A26 1.86361 0.00001 -0.00006 -0.00007 -0.00013 1.86348 A27 2.29031 -0.00002 0.00018 0.00007 0.00025 2.29056 A28 1.98345 0.00003 -0.00032 0.00004 -0.00028 1.98317 A29 2.00908 -0.00001 0.00014 -0.00011 0.00004 2.00911 A30 2.17941 0.00009 -0.00079 0.00027 -0.00051 2.17890 A31 2.12782 0.00001 -0.00017 0.00006 -0.00011 2.12771 A32 2.08187 0.00002 -0.00005 0.00002 -0.00003 2.08185 A33 2.06809 -0.00004 0.00025 -0.00009 0.00016 2.06824 A34 2.10051 0.00002 -0.00011 0.00004 -0.00007 2.10044 A35 2.08167 -0.00001 0.00006 -0.00002 0.00004 2.08172 A36 2.10098 -0.00001 0.00005 -0.00002 0.00003 2.10101 A37 2.12236 -0.00000 -0.00004 0.00001 -0.00003 2.12233 A38 2.07777 -0.00000 0.00005 -0.00002 0.00003 2.07780 A39 2.08305 0.00001 -0.00001 0.00001 0.00000 2.08305 A40 2.05213 -0.00000 0.00007 -0.00001 0.00006 2.05219 A41 2.11762 0.00000 -0.00034 0.00002 -0.00032 2.11730 A42 2.11308 -0.00000 0.00026 -0.00001 0.00025 2.11333 A43 2.12065 0.00001 -0.00003 -0.00000 -0.00003 2.12062 A44 2.08392 -0.00001 0.00000 -0.00002 -0.00002 2.08390 A45 2.07852 0.00000 0.00003 0.00002 0.00005 2.07857 A46 2.10196 0.00001 -0.00014 0.00006 -0.00008 2.10188 A47 2.07506 -0.00001 0.00010 -0.00006 0.00004 2.07511 A48 2.10611 -0.00000 0.00003 0.00000 0.00003 2.10614 A49 1.94700 -0.00000 -0.00013 0.00001 -0.00013 1.94687 A50 1.94459 0.00000 0.00013 0.00001 0.00014 1.94473 A51 1.94735 -0.00000 -0.00004 -0.00001 -0.00005 1.94730 A52 1.88203 -0.00000 0.00015 -0.00000 0.00015 1.88218 A53 1.86746 0.00000 0.00018 0.00000 0.00019 1.86765 A54 1.87142 -0.00000 -0.00029 -0.00000 -0.00030 1.87113 D1 3.13262 0.00000 -0.00166 0.00024 -0.00143 3.13120 D2 -1.07532 0.00000 -0.00172 0.00025 -0.00147 -1.07679 D3 1.05601 0.00000 -0.00171 0.00023 -0.00148 1.05454 D4 0.01798 -0.00001 0.00277 -0.00046 0.00232 0.02029 D5 -3.11906 -0.00001 0.00245 -0.00035 0.00209 -3.11697 D6 -3.13554 0.00000 -0.00058 0.00028 -0.00030 -3.13585 D7 0.00357 -0.00000 -0.00036 0.00008 -0.00028 0.00329 D8 0.00120 0.00001 -0.00023 0.00017 -0.00006 0.00114 D9 3.14031 0.00000 -0.00001 -0.00003 -0.00004 3.14028 D10 -3.13544 -0.00000 0.00051 -0.00024 0.00027 -3.13517 D11 -0.00329 -0.00000 0.00054 -0.00013 0.00042 -0.00287 D12 0.01041 -0.00000 0.00020 -0.00015 0.00006 0.01047 D13 -3.14063 -0.00000 0.00024 -0.00003 0.00021 -3.14042 D14 -0.00791 -0.00000 0.00007 -0.00009 -0.00002 -0.00793 D15 3.12973 -0.00000 0.00001 -0.00011 -0.00011 3.12962 D16 3.13614 0.00000 -0.00015 0.00011 -0.00004 3.13610 D17 -0.00941 0.00000 -0.00021 0.00008 -0.00013 -0.00954 D18 0.00311 -0.00000 0.00012 -0.00001 0.00010 0.00322 D19 3.12826 -0.00001 0.00045 -0.00025 0.00020 3.12847 D20 -3.13450 -0.00000 0.00018 0.00001 0.00019 -3.13431 D21 -0.00935 -0.00001 0.00051 -0.00022 0.00029 -0.00906 D22 0.00827 0.00000 -0.00014 0.00003 -0.00011 0.00816 D23 3.06491 0.00000 0.00001 -0.00013 -0.00013 3.06479 D24 -3.11699 0.00001 -0.00047 0.00027 -0.00021 -3.11719 D25 -0.06035 0.00001 -0.00032 0.00010 -0.00022 -0.06057 D26 -0.01494 -0.00000 -0.00002 0.00005 0.00003 -0.01491 D27 3.13620 -0.00000 -0.00005 -0.00007 -0.00013 3.13607 D28 -3.07704 0.00000 -0.00017 0.00021 0.00004 -3.07700 D29 0.07410 -0.00000 -0.00020 0.00009 -0.00012 0.07398 D30 0.44875 0.00000 0.00022 0.00015 0.00038 0.44912 D31 -2.66231 -0.00001 -0.00001 0.00008 0.00007 -2.66224 D32 -2.77746 0.00000 0.00038 -0.00002 0.00036 -2.77710 D33 0.39466 -0.00001 0.00015 -0.00009 0.00006 0.39472 D34 0.04051 0.00002 -0.00121 0.00044 -0.00077 0.03974 D35 -3.11049 0.00002 -0.00117 0.00056 -0.00061 -3.11110 D36 0.14585 0.00003 -0.00132 0.00052 -0.00080 0.14505 D37 -3.02663 0.00004 -0.00109 0.00059 -0.00050 -3.02713 D38 1.10962 -0.00003 0.00252 -0.00195 0.00057 1.11019 D39 -2.14526 -0.00003 0.00287 -0.00205 0.00082 -2.14445 D40 3.04903 -0.00000 0.00043 -0.00011 0.00031 3.04934 D41 -0.08529 -0.00000 0.00009 -0.00006 0.00004 -0.08526 D42 0.01986 -0.00000 0.00010 -0.00002 0.00008 0.01994 D43 -3.11446 -0.00000 -0.00023 0.00004 -0.00020 -3.11465 D44 -3.07234 0.00000 -0.00032 0.00009 -0.00023 -3.07257 D45 0.08024 0.00001 -0.00027 0.00013 -0.00015 0.08009 D46 -0.04015 0.00000 -0.00001 -0.00000 -0.00001 -0.04016 D47 3.11243 0.00000 0.00003 0.00004 0.00007 3.11250 D48 0.00563 0.00000 -0.00018 0.00003 -0.00015 0.00548 D49 -3.13957 0.00000 -0.00021 0.00003 -0.00018 -3.13975 D50 3.13987 -0.00000 0.00016 -0.00003 0.00013 3.13999 D51 -0.00533 -0.00000 0.00013 -0.00003 0.00010 -0.00523 D52 -0.01087 0.00000 0.00018 -0.00002 0.00016 -0.01072 D53 -3.12438 0.00000 0.00073 -0.00002 0.00071 -3.12367 D54 3.13434 0.00000 0.00020 -0.00001 0.00019 3.13452 D55 0.02083 0.00000 0.00076 -0.00002 0.00074 0.02157 D56 -0.00978 -0.00000 -0.00009 -0.00000 -0.00009 -0.00987 D57 -3.13659 -0.00000 -0.00022 0.00001 -0.00021 -3.13680 D58 3.10380 -0.00000 -0.00065 0.00000 -0.00065 3.10316 D59 -0.02301 -0.00000 -0.00079 0.00002 -0.00077 -0.02378 D60 -2.47853 -0.00001 -0.02063 -0.00015 -0.02078 -2.49931 D61 -0.37415 -0.00001 -0.02044 -0.00015 -0.02059 -0.39473 D62 1.71695 -0.00001 -0.02075 -0.00015 -0.02090 1.69605 D63 0.69213 -0.00001 -0.02005 -0.00016 -0.02021 0.67192 D64 2.79651 -0.00001 -0.01986 -0.00015 -0.02001 2.77650 D65 -1.39557 -0.00001 -0.02017 -0.00015 -0.02033 -1.41590 D66 0.03575 0.00000 0.00000 0.00002 0.00002 0.03576 D67 -3.11703 -0.00000 -0.00004 -0.00003 -0.00007 -3.11710 D68 -3.12058 -0.00000 0.00014 -0.00000 0.00014 -3.12045 D69 0.00983 -0.00000 0.00009 -0.00004 0.00005 0.00988 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.037212 0.001800 NO RMS Displacement 0.005400 0.001200 NO Predicted change in Energy=-4.106848D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005563 -0.803465 -0.069964 2 8 0 -0.022933 -0.643786 1.340909 3 6 0 1.108922 -0.158092 1.953176 4 6 0 2.286498 0.222440 1.323233 5 6 0 3.356770 0.693537 2.098962 6 6 0 3.243223 0.789388 3.477544 7 6 0 2.053033 0.413146 4.135629 8 6 0 0.990544 -0.070449 3.355910 9 8 0 -0.175336 -0.451686 3.947793 10 1 0 -0.757746 -0.776473 3.237972 11 6 0 1.888593 0.398540 5.608003 12 7 0 2.480988 1.059841 6.529570 13 6 0 3.369836 2.127653 6.308062 14 6 0 2.955928 3.324078 5.700571 15 6 0 3.834081 4.401075 5.595904 16 6 0 5.145979 4.328011 6.080499 17 6 0 5.546823 3.131065 6.691159 18 6 0 4.673802 2.054591 6.825001 19 1 0 4.991566 1.141723 7.320591 20 1 0 6.558649 3.043604 7.082297 21 6 0 6.085688 5.507684 5.984178 22 1 0 7.113049 5.187957 5.774920 23 1 0 5.780890 6.198240 5.190476 24 1 0 6.111998 6.080720 6.921171 25 1 0 3.490598 5.318886 5.122677 26 1 0 1.942069 3.402991 5.319198 27 1 0 1.147933 -0.323461 5.958573 28 1 0 4.081650 1.143143 4.064193 29 1 0 4.282144 0.980910 1.609126 30 1 0 2.384883 0.156534 0.245188 31 1 0 -0.983500 -1.204468 -0.341368 32 1 0 0.147944 0.158077 -0.576036 33 1 0 0.777552 -1.506871 -0.380234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419986 0.000000 3 C 2.398265 1.375451 0.000000 4 C 2.871763 2.466603 1.388639 0.000000 5 C 4.272065 3.712879 2.408183 1.403271 0.000000 6 C 5.067209 4.157761 2.788667 2.424419 1.386567 7 C 4.837868 3.638296 2.445559 2.828505 2.434411 8 C 3.642274 2.327248 1.410446 2.428385 2.786147 9 O 4.036700 2.618392 2.390400 3.661064 4.147950 10 H 3.392484 2.038726 2.348945 3.732488 4.515253 11 C 6.105076 4.790456 3.778291 4.306807 3.815224 12 N 7.294429 6.007842 4.930447 5.276837 4.531165 13 C 7.788709 6.623018 5.413077 5.445363 4.446727 14 C 7.688050 6.604862 5.438742 5.406420 4.477946 15 C 8.598381 7.644093 6.440650 6.173469 5.118815 16 C 9.523582 8.596518 7.311480 6.903906 5.680080 17 C 9.592826 8.596328 7.277500 6.921304 5.641467 18 C 8.809398 7.708167 6.429543 6.271001 5.091413 19 H 9.131011 8.005613 6.750822 6.643100 5.489885 20 H 10.442397 9.480380 8.139918 7.705651 6.372478 21 C 10.657700 9.834418 8.550918 8.005751 6.761502 22 H 10.987923 10.227019 8.901434 8.232221 6.915354 23 H 10.496625 9.763035 8.527037 7.929472 6.762808 24 H 11.562548 10.676876 9.414591 8.960513 7.737359 25 H 8.756132 7.886706 6.761318 6.469884 5.527624 26 H 7.108488 6.005366 4.970468 5.118815 4.439869 27 H 6.156641 4.774554 4.009000 4.804239 4.561781 28 H 6.130730 5.239943 3.871269 3.403400 2.142366 29 H 4.938397 4.609258 3.388957 2.153976 1.085743 30 H 2.595216 2.763819 2.155061 1.084530 2.160883 31 H 1.091249 2.016707 3.276898 3.936985 5.328750 32 H 1.097377 2.084912 2.724033 2.860906 4.211757 33 H 1.097413 2.085192 2.715476 2.858188 4.200068 6 7 8 9 10 6 C 0.000000 7 C 1.411094 0.000000 8 C 2.414265 1.403819 0.000000 9 O 3.667145 2.397675 1.361964 0.000000 10 H 4.303147 3.181424 1.889153 0.973927 0.000000 11 C 2.554729 1.481600 2.469486 2.781903 3.741766 12 N 3.157374 2.516409 3.683896 4.000793 4.969513 13 C 3.133499 3.064795 4.382680 4.979167 5.907312 14 C 3.383643 3.426045 4.569790 5.208977 6.055600 15 C 4.228575 4.605227 5.753069 6.506995 7.311069 16 C 4.787244 5.354904 6.636073 7.463935 8.306003 17 C 4.595361 5.111202 6.491013 7.287336 8.181744 18 C 3.853928 4.098231 5.487875 6.170405 7.098128 19 H 4.236726 4.394290 5.761617 6.372723 7.307657 20 H 5.391454 5.991889 7.388306 8.209063 9.105023 21 C 6.051870 6.755276 7.998990 8.880393 9.688388 22 H 6.292924 7.147717 8.425408 9.394920 10.196075 23 H 6.215269 6.962538 8.099969 9.013457 9.757697 24 H 6.934452 7.507053 8.762263 9.541692 10.381736 25 H 4.825351 5.206452 6.198118 6.936781 7.665112 26 H 3.451900 3.217502 4.101790 4.606809 5.393368 27 H 3.432809 2.164469 2.619665 2.410544 3.352388 28 H 1.082709 2.157148 3.395498 4.547413 5.271368 29 H 2.146397 3.416797 3.871851 5.233624 5.580503 30 H 3.403731 3.912992 3.416474 4.542460 4.438848 31 H 6.035291 5.646300 4.341971 4.429075 3.611899 32 H 5.139146 5.088635 4.027704 4.576172 4.029927 33 H 5.121991 5.070141 4.008422 4.555571 3.997754 11 12 13 14 15 11 C 0.000000 12 N 1.279663 0.000000 13 C 2.382015 1.406890 0.000000 14 C 3.115533 2.457555 1.404207 0.000000 15 C 4.450321 3.723767 2.427167 1.393568 0.000000 16 C 5.125871 4.240847 2.836908 2.438965 1.400445 17 C 4.692821 3.703434 2.427524 2.780513 2.397080 18 C 3.461356 2.425952 1.404597 2.413924 2.778812 19 H 3.621288 2.633519 2.151112 3.395727 3.864932 20 H 5.565908 4.568166 3.406895 3.868776 3.387530 21 C 6.622723 5.751054 4.348029 3.826743 2.538714 22 H 7.089522 6.250347 4.864293 4.556449 3.376812 23 H 6.997201 6.251854 4.861261 4.062193 2.680342 24 H 7.200606 6.208608 4.849958 4.364598 3.125131 25 H 5.197285 4.597622 3.406419 2.144550 1.088256 26 H 3.018773 2.691800 2.154729 1.086086 2.156954 27 H 1.092136 2.004144 3.326703 4.079209 5.446849 28 H 2.783394 2.940602 2.551644 2.949823 3.608538 29 H 4.696728 5.240339 4.922126 4.897877 5.271877 30 H 5.391165 6.349698 6.450883 6.334085 6.981867 31 H 6.798055 8.021194 8.617974 8.516563 9.480633 32 H 6.428842 7.532988 7.851791 7.569949 8.347663 33 H 6.381535 7.565388 8.041331 8.065952 8.942059 16 17 18 19 20 16 C 0.000000 17 C 1.402235 0.000000 18 C 2.438375 1.392434 0.000000 19 H 3.422588 2.159161 1.086238 0.000000 20 H 2.156140 1.088315 2.144060 2.475819 0.000000 21 C 1.511277 2.537423 3.824167 4.695180 2.738841 22 H 2.168467 2.742875 4.107381 4.823049 2.571935 23 H 2.166335 3.422631 4.589895 5.543355 3.759738 24 H 2.170694 3.012108 4.276373 5.080217 3.074009 25 H 2.153959 3.387441 3.866976 4.953022 4.293013 26 H 3.420567 3.866584 3.398234 4.291660 4.954845 27 H 6.134772 5.640980 4.340228 4.333056 6.471145 28 H 3.916844 3.605484 2.967059 3.381135 4.342375 29 H 5.651767 5.661240 5.339620 5.757601 6.276367 30 H 7.686074 7.771503 7.220507 7.604389 8.514785 31 H 10.460363 10.530831 9.694502 9.995581 11.403548 32 H 9.310110 9.528834 8.880063 9.315844 10.395839 33 H 9.740127 9.708811 8.931976 9.169279 10.479374 21 22 23 24 25 21 C 0.000000 22 H 1.096123 0.000000 23 H 1.095323 1.771128 0.000000 24 H 1.098644 1.764375 1.765998 0.000000 25 H 2.740861 3.683031 2.454241 3.269053 0.000000 26 H 4.694839 5.489338 4.750425 5.208154 2.471279 27 H 7.640963 8.123550 8.036594 8.159784 6.166269 28 H 5.172207 5.336336 5.450682 6.055105 4.348168 29 H 6.548704 6.562554 6.503295 7.587770 5.638229 30 H 8.675642 8.845831 8.514162 9.672441 7.187656 31 H 11.620625 11.992755 11.452439 12.496581 9.613922 32 H 10.339802 10.683961 10.073049 11.263026 8.383473 33 H 10.857533 11.083554 10.744065 11.804167 9.177887 26 27 28 29 30 26 H 0.000000 27 H 3.863404 0.000000 28 H 3.355556 3.787651 0.000000 29 H 5.010695 5.517458 2.468577 0.000000 30 H 6.039963 5.865426 4.293859 2.477806 0.000000 31 H 7.863182 6.708833 7.111680 6.025554 3.679997 32 H 6.964347 6.628196 6.162478 4.748010 2.382920 33 H 7.612251 6.458957 6.139428 4.735902 2.396160 31 32 33 31 H 0.000000 32 H 1.786551 0.000000 33 H 1.787249 1.790753 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 -5.346581 -1.273344 -0.327013 2 8 0 -4.414099 -0.207451 -0.430507 3 6 0 -3.132950 -0.419480 0.022886 4 6 0 -2.635694 -1.598032 0.563321 5 6 0 -1.298721 -1.646622 0.986771 6 6 0 -0.475900 -0.537673 0.861204 7 6 0 -0.960841 0.667095 0.309343 8 6 0 -2.302888 0.714233 -0.099795 9 8 0 -2.816944 1.857592 -0.632170 10 1 0 -3.756849 1.683060 -0.818315 11 6 0 -0.172312 1.918840 0.228735 12 7 0 1.090872 2.118725 0.184608 13 6 0 2.059773 1.109178 0.038367 14 6 0 2.134352 0.313684 -1.116373 15 6 0 3.172985 -0.601841 -1.274765 16 6 0 4.163342 -0.764292 -0.298011 17 6 0 4.083026 0.039706 0.848025 18 6 0 3.065201 0.975996 1.010101 19 1 0 3.028773 1.607651 1.893049 20 1 0 4.839817 -0.058889 1.623897 21 6 0 5.299580 -1.742720 -0.486692 22 1 0 5.571488 -2.230646 0.456430 23 1 0 5.037883 -2.525826 -1.206407 24 1 0 6.203502 -1.244369 -0.862976 25 1 0 3.211225 -1.206372 -2.178856 26 1 0 1.377494 0.424487 -1.887393 27 1 0 -0.784801 2.823051 0.233281 28 1 0 0.550124 -0.586187 1.203521 29 1 0 -0.911402 -2.563812 1.419884 30 1 0 -3.268633 -2.473194 0.661743 31 1 0 -6.287396 -0.892591 -0.727911 32 1 0 -5.023626 -2.141350 -0.915656 33 1 0 -5.489593 -1.575572 0.718225 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9971868 0.1970226 0.1784945 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1214.9791558990 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.62D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93704/Gau-91857.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000042 -0.000019 0.000004 Ang= 0.01 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) = -785.799489630 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0095 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 -0.000015016 0.000008213 -0.000017919 2 8 -0.000020029 -0.000044344 0.000000559 3 6 0.000170694 0.000081855 -0.000077094 4 6 -0.000119089 -0.000040063 -0.000041213 5 6 0.000093111 0.000016197 0.000099069 6 6 0.000025089 0.000024281 -0.000161510 7 6 -0.000064019 -0.000021074 0.000218700 8 6 -0.000168826 -0.000056160 0.000186352 9 8 0.000148090 0.000092891 -0.000100843 10 1 -0.000008005 -0.000036312 0.000003878 11 6 -0.000093351 -0.000041828 -0.000191337 12 7 0.000235187 0.000102263 -0.000102444 13 6 -0.000160875 -0.000223237 0.000127369 14 6 0.000050634 0.000119911 -0.000053106 15 6 -0.000040918 -0.000011001 0.000011746 16 6 0.000023061 0.000018951 0.000002781 17 6 -0.000020896 -0.000040428 -0.000012817 18 6 0.000027682 0.000085547 0.000007095 19 1 0.000002875 -0.000013866 -0.000005879 20 1 -0.000000079 0.000006332 0.000001654 21 6 0.000000894 -0.000018990 0.000007003 22 1 -0.000000313 -0.000000217 0.000007575 23 1 0.000006399 0.000001599 -0.000008221 24 1 -0.000009125 0.000005482 -0.000003547 25 1 -0.000004812 -0.000002610 -0.000003888 26 1 0.000001523 -0.000002115 0.000002320 27 1 -0.000040423 0.000008941 0.000049403 28 1 0.000010914 -0.000028494 0.000011222 29 1 -0.000005677 0.000019873 0.000028895 30 1 -0.000028392 -0.000012615 0.000002346 31 1 0.000001849 0.000001249 0.000005347 32 1 0.000004429 0.000000242 0.000004818 33 1 -0.000002586 -0.000000472 0.000001687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235187 RMS 0.000072891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177984 RMS 0.000036234 Search for a local minimum. Step number 13 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 DE= -6.29D-07 DEPred=-4.11D-07 R= 1.53D+00 Trust test= 1.53D+00 RLast= 5.04D-02 DXMaxT set to 9.46D-01 ITU= 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00014 0.00357 0.00959 0.01435 0.01481 Eigenvalues --- 0.01765 0.02008 0.02018 0.02029 0.02068 Eigenvalues --- 0.02073 0.02094 0.02098 0.02102 0.02123 Eigenvalues --- 0.02129 0.02136 0.02142 0.02157 0.02160 Eigenvalues --- 0.02218 0.02252 0.02409 0.02517 0.03837 Eigenvalues --- 0.05552 0.07032 0.07061 0.10099 0.10655 Eigenvalues --- 0.15882 0.15947 0.15983 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16019 0.16034 0.16069 0.16176 0.16800 Eigenvalues --- 0.20608 0.21816 0.22247 0.22406 0.22964 Eigenvalues --- 0.23799 0.23936 0.24861 0.24940 0.24992 Eigenvalues --- 0.25080 0.26012 0.27087 0.31230 0.33834 Eigenvalues --- 0.33961 0.33967 0.34067 0.34196 0.34279 Eigenvalues --- 0.34667 0.34981 0.35000 0.35011 0.35227 Eigenvalues --- 0.35301 0.35307 0.35468 0.36341 0.38606 Eigenvalues --- 0.41203 0.41701 0.41921 0.42527 0.42799 Eigenvalues --- 0.44889 0.45193 0.45538 0.46209 0.46346 Eigenvalues --- 0.46516 0.46908 0.47045 0.49715 0.51480 Eigenvalues --- 0.52658 0.72851 0.91015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.10025569D-06. 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: 2.23495 -2.00000 0.76505 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00855076 RMS(Int)= 0.00012833 Iteration 2 RMS(Cart)= 0.00013295 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68339 0.00000 0.00001 0.00001 0.00002 2.68341 R2 2.06216 -0.00000 0.00000 -0.00000 -0.00000 2.06216 R3 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 R4 2.07381 -0.00000 -0.00001 -0.00001 -0.00001 2.07380 R5 2.59923 0.00004 -0.00006 -0.00004 -0.00010 2.59913 R6 2.62415 -0.00008 0.00007 0.00008 0.00015 2.62430 R7 2.66536 0.00007 -0.00005 -0.00007 -0.00012 2.66524 R8 2.65180 0.00009 -0.00008 -0.00005 -0.00013 2.65167 R9 2.04947 -0.00000 0.00001 -0.00001 0.00000 2.04947 R10 2.62023 -0.00007 0.00007 0.00003 0.00010 2.62033 R11 2.05176 -0.00001 0.00000 0.00000 0.00001 2.05177 R12 2.66658 0.00009 -0.00005 -0.00003 -0.00008 2.66650 R13 2.04602 0.00001 -0.00001 0.00003 0.00001 2.04604 R14 2.65283 -0.00004 0.00005 0.00004 0.00009 2.65292 R15 2.79982 -0.00016 0.00005 -0.00008 -0.00004 2.79978 R16 2.57374 -0.00018 0.00005 0.00006 0.00011 2.57385 R17 1.84045 0.00001 -0.00001 0.00002 0.00001 1.84046 R18 2.41821 0.00005 0.00001 -0.00003 -0.00001 2.41820 R19 2.06384 0.00004 0.00003 0.00003 0.00006 2.06390 R20 2.65864 -0.00015 0.00015 0.00009 0.00024 2.65888 R21 2.65357 0.00010 0.00002 0.00013 0.00015 2.65372 R22 2.65430 0.00001 -0.00008 -0.00015 -0.00023 2.65407 R23 2.63346 -0.00004 -0.00007 -0.00011 -0.00018 2.63328 R24 2.05241 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R25 2.64646 0.00001 0.00010 0.00012 0.00022 2.64667 R26 2.05651 0.00000 0.00001 0.00002 0.00003 2.05654 R27 2.64984 0.00000 -0.00010 -0.00012 -0.00022 2.64962 R28 2.85590 -0.00001 0.00000 -0.00000 0.00000 2.85590 R29 2.63132 -0.00003 0.00009 0.00011 0.00021 2.63153 R30 2.05662 0.00000 -0.00001 -0.00002 -0.00004 2.05658 R31 2.05269 0.00001 -0.00001 -0.00000 -0.00001 2.05268 R32 2.07137 -0.00000 -0.00010 -0.00012 -0.00022 2.07115 R33 2.06986 0.00001 0.00006 0.00008 0.00013 2.06999 R34 2.07614 -0.00000 0.00004 0.00004 0.00008 2.07622 A1 1.85196 -0.00001 0.00001 -0.00003 -0.00002 1.85194 A2 1.94055 -0.00001 -0.00000 0.00001 0.00000 1.94055 A3 1.94091 0.00000 -0.00002 -0.00001 -0.00003 1.94088 A4 1.90991 0.00001 -0.00003 -0.00002 -0.00005 1.90986 A5 1.91097 0.00000 0.00003 0.00004 0.00007 1.91104 A6 1.90861 0.00000 0.00000 0.00002 0.00002 1.90863 A7 2.06227 0.00002 -0.00002 0.00009 0.00007 2.06234 A8 2.20515 -0.00000 -0.00007 0.00006 -0.00001 2.20514 A9 1.97750 -0.00006 0.00012 -0.00006 0.00006 1.97756 A10 2.10053 0.00006 -0.00005 0.00000 -0.00005 2.10048 A11 2.08059 -0.00003 0.00001 0.00002 0.00003 2.08062 A12 2.10738 -0.00002 0.00001 0.00002 0.00003 2.10741 A13 2.09521 0.00005 -0.00003 -0.00003 -0.00006 2.09515 A14 2.10641 -0.00002 0.00001 -0.00003 -0.00002 2.10639 A15 2.08232 0.00004 -0.00003 0.00003 -0.00000 2.08231 A16 2.09446 -0.00002 0.00002 0.00000 0.00002 2.09448 A17 2.11101 0.00005 -0.00000 0.00002 0.00002 2.11102 A18 2.09196 -0.00002 -0.00005 -0.00003 -0.00008 2.09188 A19 2.08011 -0.00003 0.00005 0.00001 0.00006 2.08017 A20 2.06144 -0.00003 -0.00004 0.00001 -0.00002 2.06142 A21 2.16482 0.00000 0.00005 -0.00008 -0.00004 2.16479 A22 2.05395 0.00003 -0.00002 0.00008 0.00007 2.05401 A23 2.10630 -0.00003 0.00006 -0.00002 0.00004 2.10634 A24 2.07905 0.00000 0.00002 -0.00002 -0.00000 2.07905 A25 2.09779 0.00003 -0.00008 0.00004 -0.00004 2.09775 A26 1.86348 0.00003 -0.00013 0.00016 0.00003 1.86351 A27 2.29056 -0.00005 0.00021 -0.00005 0.00016 2.29072 A28 1.98317 0.00007 -0.00017 -0.00004 -0.00021 1.98295 A29 2.00911 -0.00002 -0.00003 0.00009 0.00005 2.00916 A30 2.17890 0.00016 -0.00021 -0.00028 -0.00048 2.17842 A31 2.12771 0.00002 -0.00004 0.00003 -0.00001 2.12770 A32 2.08185 0.00003 -0.00001 -0.00004 -0.00005 2.08180 A33 2.06824 -0.00006 0.00006 0.00002 0.00008 2.06832 A34 2.10044 0.00003 -0.00003 0.00002 -0.00001 2.10043 A35 2.08172 -0.00002 0.00002 -0.00000 0.00002 2.08173 A36 2.10101 -0.00001 0.00001 -0.00002 -0.00001 2.10100 A37 2.12233 -0.00000 -0.00001 -0.00005 -0.00007 2.12226 A38 2.07780 -0.00000 0.00001 0.00003 0.00004 2.07784 A39 2.08305 0.00001 0.00001 0.00002 0.00003 2.08308 A40 2.05219 -0.00001 0.00003 0.00003 0.00006 2.05225 A41 2.11730 0.00001 -0.00021 -0.00027 -0.00047 2.11683 A42 2.11333 -0.00000 0.00017 0.00023 0.00040 2.11373 A43 2.12062 0.00002 -0.00002 0.00002 -0.00000 2.12062 A44 2.08390 -0.00002 -0.00002 -0.00004 -0.00006 2.08384 A45 2.07857 -0.00000 0.00005 0.00002 0.00007 2.07864 A46 2.10188 0.00002 -0.00002 -0.00003 -0.00006 2.10182 A47 2.07511 -0.00001 -0.00000 0.00000 0.00000 2.07511 A48 2.10614 -0.00001 0.00002 0.00003 0.00005 2.10620 A49 1.94687 0.00000 -0.00009 -0.00012 -0.00020 1.94667 A50 1.94473 0.00001 0.00010 0.00014 0.00024 1.94497 A51 1.94730 -0.00000 -0.00004 -0.00004 -0.00008 1.94722 A52 1.88218 -0.00000 0.00010 0.00011 0.00021 1.88239 A53 1.86765 0.00000 0.00013 0.00017 0.00030 1.86795 A54 1.87113 -0.00000 -0.00021 -0.00025 -0.00046 1.87066 D1 3.13120 0.00000 -0.00085 -0.00091 -0.00176 3.12944 D2 -1.07679 0.00000 -0.00088 -0.00095 -0.00183 -1.07862 D3 1.05454 0.00000 -0.00089 -0.00093 -0.00182 1.05272 D4 0.02029 -0.00001 0.00134 0.00144 0.00279 0.02308 D5 -3.11697 -0.00001 0.00125 0.00123 0.00248 -3.11449 D6 -3.13585 0.00001 -0.00006 -0.00020 -0.00026 -3.13611 D7 0.00329 0.00000 -0.00015 -0.00017 -0.00032 0.00297 D8 0.00114 0.00001 0.00005 0.00002 0.00007 0.00120 D9 3.14028 0.00000 -0.00004 0.00005 0.00001 3.14028 D10 -3.13517 -0.00000 0.00005 0.00015 0.00020 -3.13497 D11 -0.00287 -0.00001 0.00022 0.00007 0.00029 -0.00258 D12 0.01047 -0.00000 -0.00004 -0.00005 -0.00009 0.01038 D13 -3.14042 -0.00001 0.00013 -0.00012 0.00000 -3.14042 D14 -0.00793 -0.00000 -0.00006 -0.00004 -0.00010 -0.00804 D15 3.12962 0.00000 -0.00014 0.00004 -0.00009 3.12953 D16 3.13610 0.00000 0.00003 -0.00007 -0.00004 3.13605 D17 -0.00954 0.00001 -0.00004 0.00001 -0.00003 -0.00957 D18 0.00322 -0.00000 0.00007 0.00009 0.00016 0.00337 D19 3.12847 -0.00001 0.00001 0.00011 0.00011 3.12858 D20 -3.13431 -0.00001 0.00014 0.00000 0.00014 -3.13416 D21 -0.00906 -0.00002 0.00008 0.00002 0.00010 -0.00896 D22 0.00816 0.00001 -0.00006 -0.00011 -0.00017 0.00799 D23 3.06479 0.00000 -0.00016 0.00011 -0.00005 3.06473 D24 -3.11719 0.00001 0.00000 -0.00013 -0.00012 -3.11732 D25 -0.06057 0.00001 -0.00010 0.00010 -0.00001 -0.06058 D26 -0.01491 -0.00000 0.00004 0.00009 0.00013 -0.01478 D27 3.13607 -0.00000 -0.00013 0.00017 0.00004 3.13611 D28 -3.07700 0.00000 0.00014 -0.00011 0.00003 -3.07698 D29 0.07398 0.00000 -0.00003 -0.00003 -0.00007 0.07392 D30 0.44912 0.00000 0.00034 -0.00019 0.00015 0.44927 D31 -2.66224 0.00000 0.00009 -0.00008 0.00001 -2.66223 D32 -2.77710 -0.00000 0.00024 0.00003 0.00027 -2.77684 D33 0.39472 -0.00000 -0.00001 0.00014 0.00013 0.39485 D34 0.03974 0.00003 -0.00029 0.00001 -0.00028 0.03946 D35 -3.11110 0.00003 -0.00012 -0.00007 -0.00019 -3.11129 D36 0.14505 0.00005 -0.00027 0.00045 0.00017 0.14522 D37 -3.02713 0.00005 -0.00002 0.00033 0.00031 -3.02682 D38 1.11019 -0.00002 -0.00067 -0.00019 -0.00086 1.10933 D39 -2.14445 -0.00003 -0.00056 -0.00006 -0.00061 -2.14506 D40 3.04934 -0.00001 0.00015 0.00005 0.00021 3.04954 D41 -0.08526 -0.00000 -0.00001 0.00003 0.00002 -0.08523 D42 0.01994 -0.00000 0.00004 -0.00007 -0.00003 0.01991 D43 -3.11465 -0.00000 -0.00011 -0.00010 -0.00021 -3.11486 D44 -3.07257 0.00000 -0.00011 -0.00011 -0.00022 -3.07279 D45 0.08009 0.00001 -0.00003 0.00004 0.00001 0.08010 D46 -0.04016 0.00000 -0.00001 0.00002 0.00001 -0.04015 D47 3.11250 0.00001 0.00007 0.00016 0.00023 3.11274 D48 0.00548 0.00000 -0.00009 0.00002 -0.00007 0.00540 D49 -3.13975 0.00000 -0.00011 -0.00003 -0.00014 -3.13989 D50 3.13999 -0.00000 0.00007 0.00004 0.00011 3.14011 D51 -0.00523 -0.00000 0.00005 -0.00000 0.00004 -0.00519 D52 -0.01072 0.00000 0.00010 0.00009 0.00019 -0.01053 D53 -3.12367 0.00000 0.00048 0.00050 0.00098 -3.12269 D54 3.13452 0.00000 0.00012 0.00014 0.00026 3.13478 D55 0.02157 0.00000 0.00050 0.00055 0.00105 0.02261 D56 -0.00987 -0.00000 -0.00006 -0.00015 -0.00021 -0.01008 D57 -3.13680 0.00000 -0.00014 -0.00013 -0.00027 -3.13707 D58 3.10316 -0.00000 -0.00045 -0.00056 -0.00101 3.10215 D59 -0.02378 0.00000 -0.00052 -0.00055 -0.00107 -0.02485 D60 -2.49931 -0.00001 -0.01440 -0.01791 -0.03230 -2.53161 D61 -0.39473 -0.00001 -0.01426 -0.01776 -0.03202 -0.42675 D62 1.69605 -0.00001 -0.01448 -0.01802 -0.03249 1.66356 D63 0.67192 -0.00001 -0.01400 -0.01748 -0.03148 0.64044 D64 2.77650 -0.00001 -0.01386 -0.01733 -0.03120 2.74530 D65 -1.41590 -0.00001 -0.01408 -0.01759 -0.03167 -1.44757 D66 0.03576 0.00000 0.00002 0.00010 0.00012 0.03588 D67 -3.11710 -0.00000 -0.00006 -0.00005 -0.00012 -3.11721 D68 -3.12045 -0.00000 0.00009 0.00008 0.00018 -3.12027 D69 0.00988 -0.00000 0.00001 -0.00007 -0.00005 0.00982 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.060038 0.001800 NO RMS Displacement 0.008551 0.001200 NO Predicted change in Energy=-4.999943D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006500 -0.802792 -0.069429 2 8 0 -0.024073 -0.641324 1.341250 3 6 0 1.108195 -0.156485 1.953316 4 6 0 2.285511 0.224550 1.323010 5 6 0 3.356204 0.694927 2.098471 6 6 0 3.243391 0.789746 3.477237 7 6 0 2.053622 0.412966 4.135680 8 6 0 0.990634 -0.069921 3.356122 9 8 0 -0.174962 -0.451616 3.948409 10 1 0 -0.757903 -0.775616 3.238659 11 6 0 1.890071 0.397217 5.608121 12 7 0 2.482783 1.057824 6.529972 13 6 0 3.371166 2.126153 6.308281 14 6 0 2.956523 3.322472 5.700899 15 6 0 3.834167 4.399727 5.595857 16 6 0 5.146356 4.327101 6.080062 17 6 0 5.547900 3.130361 6.690398 18 6 0 4.675251 2.053495 6.824642 19 1 0 4.993565 1.140650 7.319907 20 1 0 6.559973 3.043274 7.080924 21 6 0 6.084745 5.507861 5.984188 22 1 0 7.117729 5.187445 5.806691 23 1 0 5.797755 6.182280 5.170136 24 1 0 6.085928 6.099047 6.910262 25 1 0 3.490216 5.317384 5.122633 26 1 0 1.942534 3.400943 5.319783 27 1 0 1.149589 -0.325172 5.958371 28 1 0 4.082181 1.143080 4.063634 29 1 0 4.281338 0.982585 1.608343 30 1 0 2.383350 0.159508 0.244862 31 1 0 -0.984276 -1.204470 -0.340407 32 1 0 0.146665 0.158166 -0.576710 33 1 0 0.776927 -1.506281 -0.378693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419998 0.000000 3 C 2.398281 1.375399 0.000000 4 C 2.871868 2.466627 1.388720 0.000000 5 C 4.272086 3.712845 2.408218 1.403203 0.000000 6 C 5.067228 4.157730 2.788683 2.424392 1.386620 7 C 4.837882 3.638294 2.445572 2.828495 2.434429 8 C 3.642220 2.327195 1.410382 2.428366 2.786144 9 O 4.036673 2.618403 2.390396 3.661126 4.148007 10 H 3.392461 2.038799 2.348989 3.732614 4.515351 11 C 6.105045 4.790480 3.778296 4.306781 3.815209 12 N 7.294553 6.007850 4.930499 5.276903 4.531309 13 C 7.788615 6.622535 5.412688 5.444967 4.446474 14 C 7.687261 6.603194 5.437264 5.404932 4.476742 15 C 8.597231 7.641982 6.438797 6.171520 5.117197 16 C 9.522812 8.595052 7.310221 6.902529 5.678944 17 C 9.592512 8.595689 7.276969 6.920677 5.640980 18 C 8.809391 7.708000 6.429441 6.270873 5.091393 19 H 9.131259 8.006026 6.751219 6.643460 5.490265 20 H 10.442142 9.479967 8.139577 7.705180 6.372104 21 C 10.657104 9.832955 8.549783 8.004632 6.760774 22 H 11.007558 10.243048 8.917431 8.251305 6.934167 23 H 10.484924 9.752723 8.515858 7.913961 6.745913 24 H 11.552884 10.666706 9.406425 8.953785 7.733644 25 H 8.754489 7.883862 6.758834 6.467257 5.525453 26 H 7.107300 6.003015 4.968352 5.116766 4.438225 27 H 6.156219 4.774436 4.008820 4.804069 4.561642 28 H 6.130737 5.239923 3.871293 3.403343 2.142371 29 H 4.938425 4.609228 3.389001 2.153917 1.085747 30 H 2.595416 2.763890 2.155153 1.084530 2.160783 31 H 1.091247 2.016704 3.276869 3.937075 5.328752 32 H 1.097376 2.084924 2.724807 2.861469 4.212582 33 H 1.097406 2.085176 2.714766 2.857866 4.199325 6 7 8 9 10 6 C 0.000000 7 C 1.411050 0.000000 8 C 2.414252 1.403864 0.000000 9 O 3.667168 2.397740 1.362024 0.000000 10 H 4.303211 3.181516 1.889228 0.973931 0.000000 11 C 2.554646 1.481580 2.469556 2.782000 3.741878 12 N 3.157464 2.516477 3.683972 4.000810 4.969536 13 C 3.133228 3.064494 4.382342 4.978846 5.906949 14 C 3.382553 3.424962 4.568483 5.207798 6.054247 15 C 4.227237 4.603990 5.751509 6.505592 7.309423 16 C 4.786320 5.354072 6.635035 7.463009 8.304912 17 C 4.594958 5.110851 6.490599 7.286989 8.181338 18 C 3.853881 4.098144 5.487798 6.170320 7.098048 19 H 4.237022 4.394552 5.761991 6.373066 7.308080 20 H 5.391166 5.991677 7.388077 8.208913 9.104846 21 C 6.051339 6.754620 7.998022 8.879397 9.687200 22 H 6.306869 7.157730 8.437208 9.404018 10.206784 23 H 6.202427 6.955114 8.092532 9.009691 9.752926 24 H 6.932125 7.502621 8.755005 9.533232 10.372063 25 H 4.823667 5.204921 6.196091 6.934962 7.662932 26 H 3.450443 3.215968 4.099876 4.605070 5.391389 27 H 3.432648 2.164330 2.619565 2.410471 3.352351 28 H 1.082717 2.157153 3.395528 4.547483 5.271469 29 H 2.146460 3.416815 3.871852 5.233685 5.580605 30 H 3.403692 3.912982 3.416465 4.542543 4.439003 31 H 6.035269 5.646262 4.341865 4.428964 3.611769 32 H 5.140340 5.089993 4.028830 4.577334 4.030786 33 H 5.120877 5.068829 4.007199 4.554364 3.996850 11 12 13 14 15 11 C 0.000000 12 N 1.279655 0.000000 13 C 2.381824 1.407018 0.000000 14 C 3.114971 2.457728 1.404286 0.000000 15 C 4.449691 3.723859 2.427150 1.393474 0.000000 16 C 5.125437 4.240898 2.836821 2.438936 1.400560 17 C 4.692665 3.703523 2.427471 2.780512 2.397121 18 C 3.461272 2.425923 1.404473 2.413944 2.778874 19 H 3.621405 2.633416 2.150996 3.395744 3.864989 20 H 5.565856 4.568264 3.406843 3.868756 3.387537 21 C 6.622341 5.751073 4.347930 3.826480 2.538476 22 H 7.093244 6.249770 4.864137 4.561244 3.383301 23 H 6.994910 6.252859 4.861673 4.066055 2.685965 24 H 7.198031 6.208157 4.849351 4.354894 3.112198 25 H 5.196557 4.597758 3.406448 2.144503 1.088273 26 H 3.017990 2.691958 2.154810 1.086086 2.156864 27 H 1.092170 2.004199 3.326686 4.078800 5.446380 28 H 2.783361 2.940776 2.551551 2.949151 3.607627 29 H 4.696706 5.240505 4.921949 4.896858 5.270398 30 H 5.391138 6.349761 6.450466 6.332551 6.979790 31 H 6.797960 8.021258 8.617887 8.515896 9.479644 32 H 6.430299 7.534704 7.853246 7.570767 8.348000 33 H 6.379995 7.564009 8.039918 8.064052 8.939961 16 17 18 19 20 16 C 0.000000 17 C 1.402118 0.000000 18 C 2.438366 1.392544 0.000000 19 H 3.422577 2.159287 1.086231 0.000000 20 H 2.155980 1.088295 2.144184 2.476031 0.000000 21 C 1.511277 2.537606 3.824354 4.695461 2.739134 22 H 2.168233 2.734391 4.101654 4.814400 2.555822 23 H 2.166558 3.418747 4.587404 5.539519 3.753058 24 H 2.170673 3.025048 4.285305 5.093798 3.097030 25 H 2.154096 3.387480 3.867055 4.953099 4.293005 26 H 3.420566 3.866583 3.398229 4.291645 4.954825 27 H 6.134542 5.641073 4.340365 4.333424 6.471384 28 H 3.916177 3.605205 2.967111 3.381411 4.342146 29 H 5.650692 5.660778 5.339643 5.757970 6.275967 30 H 7.684568 7.770795 7.220352 7.604743 8.514225 31 H 10.459701 10.530541 9.694457 9.995728 11.403297 32 H 9.310722 9.529855 8.881462 9.317418 10.396814 33 H 9.738366 9.707352 8.930675 9.168136 10.477975 21 22 23 24 25 21 C 0.000000 22 H 1.096005 0.000000 23 H 1.095393 1.771223 0.000000 24 H 1.098688 1.764512 1.765789 0.000000 25 H 2.740464 3.693734 2.464759 3.247204 0.000000 26 H 4.694513 5.496482 4.756149 5.193949 2.471221 27 H 7.640727 8.125924 8.035776 8.157459 6.165666 28 H 5.172050 5.348802 5.437010 6.056394 4.347036 29 H 6.548162 6.584230 6.482493 7.585848 5.636187 30 H 8.674391 8.867266 8.496484 9.665131 7.184809 31 H 11.620110 12.011905 11.442294 12.486046 9.612516 32 H 10.340475 10.706875 10.062356 11.252718 8.383280 33 H 10.856214 11.102734 10.729034 11.796414 9.175453 26 27 28 29 30 26 H 0.000000 27 H 3.862705 0.000000 28 H 3.354691 3.787596 0.000000 29 H 5.009317 5.517321 2.468579 0.000000 30 H 6.037884 5.865259 4.293770 2.477679 0.000000 31 H 7.862175 6.708290 7.111650 6.025573 3.680202 32 H 6.964868 6.629235 6.163696 4.748647 2.382802 33 H 7.610001 6.456956 6.138248 4.735363 2.396721 31 32 33 31 H 0.000000 32 H 1.786517 0.000000 33 H 1.787286 1.790761 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 -5.346617 -1.272980 -0.325473 2 8 0 -4.413371 -0.208008 -0.431701 3 6 0 -3.132464 -0.419605 0.022420 4 6 0 -2.635152 -1.598021 0.563311 5 6 0 -1.298386 -1.646321 0.987222 6 6 0 -0.475642 -0.537258 0.861589 7 6 0 -0.960574 0.667303 0.309381 8 6 0 -2.302526 0.714119 -0.100262 9 8 0 -2.816572 1.857353 -0.633069 10 1 0 -3.756347 1.682620 -0.819702 11 6 0 -0.172152 1.919090 0.228764 12 7 0 1.090982 2.119285 0.184796 13 6 0 2.059742 1.109425 0.038557 14 6 0 2.133564 0.313260 -1.115866 15 6 0 3.171769 -0.602615 -1.274215 16 6 0 4.162584 -0.764752 -0.297708 17 6 0 4.082928 0.039711 0.847905 18 6 0 3.065397 0.976494 1.009913 19 1 0 3.029363 1.608499 1.892618 20 1 0 4.839926 -0.058893 1.623547 21 6 0 5.298890 -1.742893 -0.487461 22 1 0 5.593029 -2.206790 0.460964 23 1 0 5.025613 -2.544080 -1.182662 24 1 0 6.192188 -1.250063 -0.895201 25 1 0 3.209385 -1.207756 -2.177945 26 1 0 1.376316 0.423770 -1.886544 27 1 0 -0.784937 2.823142 0.233005 28 1 0 0.550297 -0.585642 1.204205 29 1 0 -0.911107 -2.563341 1.420740 30 1 0 -3.267957 -2.473275 0.661769 31 1 0 -6.287576 -0.892055 -0.725865 32 1 0 -5.025100 -2.142136 -0.913204 33 1 0 -5.488592 -1.573489 0.720393 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9970732 0.1970656 0.1785273 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1215.0183974916 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.62D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93704/Gau-91857.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000236 -0.000046 0.000009 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.799490701 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0095 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 -0.000015510 0.000022289 -0.000008763 2 8 -0.000044729 -0.000079126 -0.000012117 3 6 0.000238928 0.000129896 -0.000120809 4 6 -0.000175397 -0.000076089 -0.000045810 5 6 0.000108204 0.000026468 0.000147315 6 6 0.000062019 0.000022018 -0.000204120 7 6 -0.000076620 -0.000000101 0.000197423 8 6 -0.000196565 -0.000070476 0.000251425 9 8 0.000178161 0.000111289 -0.000112337 10 1 0.000003319 -0.000038893 0.000003710 11 6 -0.000172807 -0.000103889 -0.000190447 12 7 0.000274398 0.000182017 -0.000145701 13 6 -0.000169659 -0.000293417 0.000179068 14 6 0.000060176 0.000160489 -0.000059871 15 6 -0.000060852 -0.000031400 0.000009976 16 6 0.000042583 0.000017922 0.000017278 17 6 -0.000022228 -0.000023900 -0.000017519 18 6 0.000016967 0.000090682 -0.000004139 19 1 0.000009155 -0.000013387 -0.000002812 20 1 0.000000228 0.000005970 0.000004456 21 6 -0.000001829 -0.000021501 0.000012514 22 1 0.000001154 0.000000439 0.000001940 23 1 0.000007220 0.000003850 -0.000009802 24 1 -0.000007634 0.000002024 -0.000005851 25 1 -0.000007354 -0.000004206 -0.000003534 26 1 -0.000000426 -0.000006659 0.000003700 27 1 -0.000016587 0.000015571 0.000061779 28 1 0.000004625 -0.000035967 0.000013515 29 1 -0.000007921 0.000023549 0.000033530 30 1 -0.000038622 -0.000014314 -0.000000388 31 1 0.000001633 0.000001065 0.000003939 32 1 0.000008432 0.000000749 0.000003227 33 1 -0.000002461 -0.000002964 -0.000000776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293417 RMS 0.000092159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257614 RMS 0.000046145 Search for a local minimum. Step number 14 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.07D-06 DEPred=-5.00D-07 R= 2.14D+00 TightC=F SS= 1.41D+00 RLast= 7.83D-02 DXNew= 1.5914D+00 2.3477D-01 Trust test= 2.14D+00 RLast= 7.83D-02 DXMaxT set to 9.46D-01 ITU= 1 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00009 0.00362 0.00884 0.01443 0.01483 Eigenvalues --- 0.01727 0.02006 0.02025 0.02036 0.02060 Eigenvalues --- 0.02075 0.02097 0.02099 0.02102 0.02123 Eigenvalues --- 0.02129 0.02136 0.02145 0.02156 0.02157 Eigenvalues --- 0.02215 0.02251 0.02384 0.02499 0.03840 Eigenvalues --- 0.05411 0.07033 0.07062 0.10100 0.10656 Eigenvalues --- 0.15885 0.15960 0.15983 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16023 0.16039 0.16085 0.16182 0.16886 Eigenvalues --- 0.20333 0.21744 0.22217 0.22349 0.22972 Eigenvalues --- 0.23798 0.23944 0.24887 0.24944 0.25015 Eigenvalues --- 0.25206 0.26025 0.27597 0.31231 0.33834 Eigenvalues --- 0.33959 0.33965 0.34068 0.34165 0.34269 Eigenvalues --- 0.34551 0.34668 0.35001 0.35006 0.35076 Eigenvalues --- 0.35301 0.35309 0.35438 0.35473 0.38993 Eigenvalues --- 0.41200 0.41676 0.41857 0.42529 0.42927 Eigenvalues --- 0.44916 0.45168 0.45464 0.46195 0.46249 Eigenvalues --- 0.46500 0.46839 0.47099 0.49653 0.51836 Eigenvalues --- 0.52660 0.71123 0.91074 Eigenvalue 1 is 9.20D-05 Eigenvector: D62 D60 D61 D65 D63 1 0.41474 0.41207 0.40884 0.40561 0.40293 D64 D4 D5 D3 D2 1 0.39971 -0.03256 -0.02956 0.02187 0.02186 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.48773572D-06. 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: 2.32423 -2.00000 0.67577 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01114938 RMS(Int)= 0.00021738 Iteration 2 RMS(Cart)= 0.00022527 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68341 -0.00000 0.00002 -0.00000 0.00002 2.68343 R2 2.06216 -0.00000 -0.00000 -0.00000 -0.00001 2.06215 R3 2.07374 0.00000 -0.00000 0.00000 -0.00000 2.07374 R4 2.07380 0.00000 -0.00001 0.00000 -0.00001 2.07378 R5 2.59913 0.00007 -0.00006 0.00002 -0.00004 2.59909 R6 2.62430 -0.00013 0.00010 -0.00011 -0.00001 2.62429 R7 2.66524 0.00010 -0.00006 0.00010 0.00004 2.66527 R8 2.65167 0.00013 -0.00006 0.00007 0.00001 2.65167 R9 2.04947 -0.00000 -0.00001 0.00002 0.00001 2.04947 R10 2.62033 -0.00010 0.00004 -0.00004 -0.00001 2.62033 R11 2.05177 -0.00002 0.00000 -0.00002 -0.00001 2.05175 R12 2.66650 0.00011 -0.00002 0.00007 0.00005 2.66655 R13 2.04604 -0.00000 0.00003 -0.00002 0.00001 2.04604 R14 2.65292 -0.00007 0.00006 -0.00004 0.00002 2.65294 R15 2.79978 -0.00014 -0.00018 -0.00012 -0.00029 2.79949 R16 2.57385 -0.00022 0.00002 -0.00017 -0.00015 2.57370 R17 1.84046 0.00001 0.00002 -0.00002 0.00000 1.84046 R18 2.41820 0.00009 -0.00000 0.00006 0.00006 2.41826 R19 2.06390 0.00002 0.00008 0.00003 0.00011 2.06401 R20 2.65888 -0.00019 0.00008 -0.00012 -0.00004 2.65884 R21 2.65372 0.00012 0.00021 0.00014 0.00035 2.65407 R22 2.65407 0.00001 -0.00020 -0.00005 -0.00025 2.65382 R23 2.63328 -0.00005 -0.00018 -0.00013 -0.00031 2.63298 R24 2.05240 -0.00000 -0.00000 0.00001 0.00000 2.05241 R25 2.64667 0.00002 0.00020 0.00012 0.00032 2.64700 R26 2.05654 0.00000 0.00003 0.00001 0.00004 2.05658 R27 2.64962 -0.00001 -0.00019 -0.00012 -0.00032 2.64930 R28 2.85590 -0.00001 -0.00001 -0.00001 -0.00002 2.85588 R29 2.63153 -0.00002 0.00016 0.00009 0.00026 2.63178 R30 2.05658 0.00000 -0.00003 -0.00001 -0.00004 2.05654 R31 2.05268 0.00001 -0.00001 0.00001 0.00000 2.05268 R32 2.07115 0.00000 -0.00020 -0.00008 -0.00027 2.07088 R33 2.06999 0.00001 0.00012 0.00007 0.00019 2.07018 R34 2.07622 -0.00000 0.00007 0.00002 0.00009 2.07631 A1 1.85194 -0.00000 -0.00003 0.00001 -0.00001 1.85193 A2 1.94055 -0.00000 -0.00001 -0.00000 -0.00001 1.94054 A3 1.94088 0.00000 -0.00002 -0.00002 -0.00004 1.94084 A4 1.90986 0.00001 -0.00003 0.00001 -0.00003 1.90983 A5 1.91104 -0.00000 0.00006 0.00002 0.00008 1.91111 A6 1.90863 -0.00000 0.00003 -0.00001 0.00002 1.90865 A7 2.06234 0.00000 0.00011 -0.00010 0.00000 2.06234 A8 2.20514 -0.00001 0.00002 -0.00013 -0.00011 2.20503 A9 1.97756 -0.00006 -0.00005 0.00006 0.00001 1.97757 A10 2.10048 0.00007 0.00003 0.00007 0.00010 2.10058 A11 2.08062 -0.00003 0.00000 -0.00006 -0.00006 2.08057 A12 2.10741 -0.00003 0.00001 -0.00006 -0.00005 2.10736 A13 2.09515 0.00006 -0.00001 0.00012 0.00011 2.09526 A14 2.10639 -0.00002 -0.00005 -0.00000 -0.00005 2.10633 A15 2.08231 0.00004 0.00005 0.00005 0.00010 2.08242 A16 2.09448 -0.00002 0.00000 -0.00005 -0.00005 2.09443 A17 2.11102 0.00004 0.00008 0.00007 0.00015 2.11117 A18 2.09188 -0.00001 -0.00008 -0.00003 -0.00011 2.09177 A19 2.08017 -0.00004 0.00000 -0.00004 -0.00004 2.08013 A20 2.06142 -0.00003 -0.00004 -0.00009 -0.00012 2.06129 A21 2.16479 0.00002 -0.00011 0.00010 -0.00001 2.16478 A22 2.05401 0.00001 0.00015 -0.00003 0.00013 2.05414 A23 2.10634 -0.00003 -0.00001 0.00001 -0.00001 2.10633 A24 2.07905 0.00001 -0.00000 0.00004 0.00004 2.07910 A25 2.09775 0.00002 0.00002 -0.00005 -0.00003 2.09772 A26 1.86351 0.00001 0.00013 -0.00021 -0.00008 1.86342 A27 2.29072 -0.00006 0.00005 0.00009 0.00013 2.29086 A28 1.98295 0.00009 -0.00009 0.00005 -0.00005 1.98291 A29 2.00916 -0.00003 0.00005 -0.00013 -0.00009 2.00908 A30 2.17842 0.00026 -0.00029 0.00039 0.00010 2.17852 A31 2.12770 0.00001 0.00006 -0.00013 -0.00008 2.12762 A32 2.08180 0.00006 -0.00004 0.00021 0.00017 2.08197 A33 2.06832 -0.00007 0.00000 -0.00008 -0.00007 2.06825 A34 2.10043 0.00003 0.00004 0.00004 0.00008 2.10051 A35 2.08173 -0.00002 -0.00001 -0.00007 -0.00007 2.08166 A36 2.10100 -0.00001 -0.00003 0.00003 -0.00000 2.10099 A37 2.12226 0.00000 -0.00007 0.00001 -0.00007 2.12220 A38 2.07784 -0.00001 0.00003 -0.00003 -0.00000 2.07783 A39 2.08308 0.00001 0.00004 0.00003 0.00007 2.08315 A40 2.05225 -0.00001 0.00004 -0.00002 0.00002 2.05226 A41 2.11683 0.00001 -0.00041 -0.00016 -0.00057 2.11626 A42 2.11373 -0.00000 0.00035 0.00018 0.00053 2.11426 A43 2.12062 0.00002 0.00001 0.00002 0.00004 2.12065 A44 2.08384 -0.00002 -0.00007 -0.00004 -0.00011 2.08372 A45 2.07864 -0.00001 0.00006 0.00002 0.00008 2.07872 A46 2.10182 0.00003 -0.00002 0.00003 0.00001 2.10183 A47 2.07511 -0.00001 -0.00003 0.00001 -0.00001 2.07510 A48 2.10620 -0.00002 0.00005 -0.00005 0.00000 2.10620 A49 1.94667 0.00000 -0.00018 -0.00008 -0.00026 1.94641 A50 1.94497 0.00001 0.00022 0.00010 0.00032 1.94529 A51 1.94722 -0.00000 -0.00007 -0.00002 -0.00009 1.94714 A52 1.88239 -0.00001 0.00017 0.00003 0.00020 1.88259 A53 1.86795 0.00000 0.00027 0.00014 0.00041 1.86836 A54 1.87066 -0.00000 -0.00041 -0.00018 -0.00059 1.87008 D1 3.12944 0.00001 -0.00137 -0.00026 -0.00163 3.12781 D2 -1.07862 0.00001 -0.00142 -0.00025 -0.00167 -1.08029 D3 1.05272 0.00001 -0.00141 -0.00028 -0.00169 1.05103 D4 0.02308 -0.00002 0.00212 0.00026 0.00238 0.02546 D5 -3.11449 -0.00002 0.00187 0.00019 0.00206 -3.11243 D6 -3.13611 0.00001 -0.00014 0.00009 -0.00005 -3.13615 D7 0.00297 0.00001 -0.00024 -0.00001 -0.00025 0.00272 D8 0.00120 0.00001 0.00013 0.00016 0.00030 0.00150 D9 3.14028 0.00000 0.00004 0.00006 0.00010 3.14038 D10 -3.13497 -0.00000 0.00009 -0.00002 0.00007 -3.13490 D11 -0.00258 -0.00001 0.00010 0.00013 0.00023 -0.00235 D12 0.01038 -0.00000 -0.00015 -0.00008 -0.00023 0.01014 D13 -3.14042 -0.00000 -0.00014 0.00006 -0.00007 -3.14049 D14 -0.00804 -0.00000 -0.00013 -0.00005 -0.00018 -0.00821 D15 3.12953 0.00000 -0.00005 -0.00007 -0.00011 3.12942 D16 3.13605 0.00000 -0.00003 0.00005 0.00002 3.13608 D17 -0.00957 0.00001 0.00005 0.00004 0.00009 -0.00948 D18 0.00337 -0.00001 0.00014 -0.00015 -0.00001 0.00336 D19 3.12858 -0.00001 0.00001 -0.00031 -0.00030 3.12828 D20 -3.13416 -0.00001 0.00006 -0.00013 -0.00007 -3.13424 D21 -0.00896 -0.00002 -0.00007 -0.00030 -0.00036 -0.00932 D22 0.00799 0.00001 -0.00015 0.00023 0.00007 0.00807 D23 3.06473 0.00000 0.00002 -0.00005 -0.00003 3.06470 D24 -3.11732 0.00002 -0.00003 0.00039 0.00036 -3.11696 D25 -0.06058 0.00001 0.00014 0.00011 0.00025 -0.06032 D26 -0.01478 -0.00001 0.00016 -0.00011 0.00005 -0.01473 D27 3.13611 -0.00000 0.00014 -0.00026 -0.00012 3.13600 D28 -3.07698 0.00000 0.00001 0.00014 0.00016 -3.07682 D29 0.07392 0.00000 -0.00001 -0.00000 -0.00001 0.07391 D30 0.44927 0.00000 -0.00005 -0.00002 -0.00008 0.44920 D31 -2.66223 0.00001 -0.00003 -0.00013 -0.00016 -2.66239 D32 -2.77684 -0.00001 0.00011 -0.00030 -0.00020 -2.77703 D33 0.39485 0.00000 0.00013 -0.00041 -0.00028 0.39457 D34 0.03946 0.00003 0.00015 0.00048 0.00062 0.04008 D35 -3.11129 0.00003 0.00017 0.00062 0.00078 -3.11050 D36 0.14522 0.00006 0.00077 -0.00002 0.00075 0.14597 D37 -3.02682 0.00005 0.00075 0.00009 0.00084 -3.02599 D38 1.10933 -0.00001 -0.00152 -0.00070 -0.00222 1.10711 D39 -2.14506 -0.00002 -0.00137 -0.00069 -0.00206 -2.14712 D40 3.04954 -0.00001 0.00006 0.00002 0.00008 3.04962 D41 -0.08523 -0.00000 0.00001 -0.00007 -0.00006 -0.08529 D42 0.01991 -0.00000 -0.00009 -0.00001 -0.00010 0.01982 D43 -3.11486 0.00000 -0.00015 -0.00009 -0.00024 -3.11510 D44 -3.07279 0.00001 -0.00014 0.00004 -0.00010 -3.07289 D45 0.08010 0.00001 0.00011 0.00011 0.00022 0.08032 D46 -0.04015 0.00000 0.00002 0.00004 0.00006 -0.04010 D47 3.11274 0.00000 0.00026 0.00012 0.00038 3.11311 D48 0.00540 0.00000 0.00001 -0.00005 -0.00004 0.00536 D49 -3.13989 0.00000 -0.00006 -0.00009 -0.00016 -3.14005 D50 3.14011 -0.00000 0.00006 0.00003 0.00010 3.14020 D51 -0.00519 -0.00000 -0.00001 -0.00001 -0.00002 -0.00521 D52 -0.01053 -0.00000 0.00014 0.00008 0.00022 -0.01030 D53 -3.12269 -0.00000 0.00081 0.00019 0.00100 -3.12169 D54 3.13478 0.00000 0.00022 0.00012 0.00034 3.13512 D55 0.02261 -0.00000 0.00088 0.00023 0.00111 0.02373 D56 -0.01008 -0.00000 -0.00022 -0.00005 -0.00027 -0.01034 D57 -3.13707 0.00000 -0.00022 -0.00008 -0.00030 -3.13737 D58 3.10215 -0.00000 -0.00090 -0.00016 -0.00106 3.10108 D59 -0.02485 0.00000 -0.00090 -0.00019 -0.00109 -0.02594 D60 -2.53161 -0.00000 -0.02873 -0.01240 -0.04114 -2.57275 D61 -0.42675 -0.00001 -0.02849 -0.01235 -0.04083 -0.46758 D62 1.66356 -0.00001 -0.02891 -0.01251 -0.04142 1.62214 D63 0.64044 -0.00001 -0.02803 -0.01229 -0.04032 0.60012 D64 2.74530 -0.00001 -0.02779 -0.01223 -0.04002 2.70528 D65 -1.44757 -0.00001 -0.02821 -0.01240 -0.04061 -1.48818 D66 0.03588 0.00000 0.00014 -0.00001 0.00014 0.03601 D67 -3.11721 -0.00000 -0.00011 -0.00008 -0.00019 -3.11741 D68 -3.12027 -0.00000 0.00014 0.00002 0.00016 -3.12011 D69 0.00982 -0.00000 -0.00011 -0.00006 -0.00017 0.00966 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.081204 0.001800 NO RMS Displacement 0.011151 0.001200 NO Predicted change in Energy=-7.217329D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008600 -0.802098 -0.068874 2 8 0 -0.025900 -0.639259 1.341663 3 6 0 1.106925 -0.155098 1.953185 4 6 0 2.283625 0.226476 1.322067 5 6 0 3.355063 0.696088 2.096968 6 6 0 3.243407 0.789776 3.475903 7 6 0 2.054194 0.412651 4.135214 8 6 0 0.990503 -0.069540 3.356166 9 8 0 -0.174505 -0.451662 3.949146 10 1 0 -0.757771 -0.775705 3.239683 11 6 0 1.892108 0.395744 5.607648 12 7 0 2.485807 1.055394 6.529592 13 6 0 3.373580 2.124277 6.308248 14 6 0 2.958284 3.320398 5.700493 15 6 0 3.835040 4.398183 5.595624 16 6 0 5.147241 4.326549 6.080432 17 6 0 5.549443 3.130236 6.690790 18 6 0 4.677456 2.052645 6.824927 19 1 0 4.996393 1.139974 7.320114 20 1 0 6.561514 3.043956 7.081436 21 6 0 6.083805 5.508823 5.985545 22 1 0 7.122984 5.188582 5.849662 23 1 0 5.820937 6.161943 5.146236 24 1 0 6.052409 6.122945 6.896087 25 1 0 3.490590 5.315477 5.122010 26 1 0 1.944408 3.398003 5.318891 27 1 0 1.151690 -0.326748 5.958005 28 1 0 4.082885 1.142268 4.061826 29 1 0 4.279820 0.984103 1.606353 30 1 0 2.380404 0.162234 0.243771 31 1 0 -0.986242 -1.204535 -0.339198 32 1 0 0.143905 0.158452 -0.577123 33 1 0 0.775152 -1.505446 -0.377608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420010 0.000000 3 C 2.398276 1.375378 0.000000 4 C 2.871755 2.466533 1.388715 0.000000 5 C 4.271962 3.712755 2.408177 1.403206 0.000000 6 C 5.067055 4.157582 2.788550 2.424354 1.386617 7 C 4.837881 3.638301 2.445590 2.828621 2.434553 8 C 3.642217 2.327204 1.410401 2.428446 2.786200 9 O 4.036683 2.618443 2.390371 3.661122 4.147981 10 H 3.392418 2.038807 2.348898 3.732520 4.515239 11 C 6.104950 4.790472 3.778233 4.306755 3.815143 12 N 7.294662 6.007923 4.930529 5.276959 4.531321 13 C 7.789127 6.622731 5.412934 5.445333 4.446903 14 C 7.686544 6.601790 5.435891 5.403529 4.475470 15 C 8.596686 7.640606 6.437572 6.170357 5.116295 16 C 9.523638 8.595148 7.310505 6.903110 5.679801 17 C 9.594173 8.596901 7.278344 6.922469 5.643012 18 C 8.810968 7.709351 6.430917 6.272701 5.093384 19 H 9.133387 8.008183 6.753452 6.646064 5.492928 20 H 10.444399 9.481830 8.141588 7.707714 6.374852 21 C 10.658383 9.833263 8.550396 8.005785 6.762358 22 H 11.035253 10.266076 8.940381 8.278949 6.961497 23 H 10.472762 9.742517 8.504263 7.897253 6.727120 24 H 11.541349 10.654805 9.397016 8.946607 7.730330 25 H 8.752961 7.881346 6.756515 6.464847 5.523405 26 H 7.105146 5.999995 4.965267 5.113536 4.435209 27 H 6.155932 4.774411 4.008747 4.804087 4.561651 28 H 6.130538 5.239776 3.871159 3.403277 2.142305 29 H 4.938365 4.609185 3.389002 2.153976 1.085740 30 H 2.595193 2.763703 2.155120 1.084535 2.160856 31 H 1.091245 2.016702 3.276841 3.936957 5.328621 32 H 1.097375 2.084925 2.725468 2.861809 4.213235 33 H 1.097398 2.085151 2.714058 2.857262 4.198360 6 7 8 9 10 6 C 0.000000 7 C 1.411078 0.000000 8 C 2.414194 1.403874 0.000000 9 O 3.667049 2.397657 1.361942 0.000000 10 H 4.303017 3.181401 1.889100 0.973931 0.000000 11 C 2.554527 1.481424 2.469524 2.782016 3.741846 12 N 3.157456 2.516437 3.684026 4.000898 4.969631 13 C 3.133691 3.064722 4.382542 4.978929 5.907119 14 C 3.381441 3.423809 4.567243 5.206728 6.053322 15 C 4.226564 4.603115 5.750400 6.504485 7.308453 16 C 4.787162 5.354383 6.635186 7.462886 8.304940 17 C 4.596853 5.112045 6.491703 7.287673 8.182143 18 C 3.855813 4.099468 5.489043 6.171158 7.098960 19 H 4.239524 4.396490 5.763937 6.374553 7.309594 20 H 5.393611 5.993324 7.389700 8.210027 9.106087 21 C 6.052733 6.755181 7.998344 8.879232 9.687220 22 H 6.327349 7.172271 8.454152 9.416881 10.222084 23 H 6.188203 6.947293 8.085099 9.006560 9.749118 24 H 6.930429 7.497706 8.746474 9.522834 10.360464 25 H 4.822109 5.203336 6.194114 6.933140 7.661216 26 H 3.447731 3.213327 4.097081 4.602816 5.389315 27 H 3.432599 2.164207 2.619485 2.410376 3.352145 28 H 1.082720 2.157155 3.395477 4.547382 5.271290 29 H 2.146423 3.416886 3.871901 5.233652 5.580503 30 H 3.403712 3.913113 3.416511 4.542492 4.438847 31 H 6.035081 5.646230 4.341826 4.428954 3.611715 32 H 5.141254 5.091163 4.029823 4.578289 4.031584 33 H 5.119558 5.067604 4.006155 4.553363 3.995894 11 12 13 14 15 11 C 0.000000 12 N 1.279687 0.000000 13 C 2.381896 1.406999 0.000000 14 C 3.114314 2.457820 1.404472 0.000000 15 C 4.449117 3.723836 2.427226 1.393312 0.000000 16 C 5.125490 4.240923 2.836860 2.438899 1.400730 17 C 4.693265 3.703622 2.427482 2.780459 2.397135 18 C 3.461972 2.425913 1.404343 2.413939 2.778920 19 H 3.622569 2.633462 2.150871 3.395778 3.865040 20 H 5.566726 4.568402 3.406839 3.868681 3.387512 21 C 6.622440 5.751053 4.347943 3.826140 2.538210 22 H 7.098727 6.248916 4.863979 4.566956 3.391142 23 H 6.992686 6.254087 4.862363 4.071408 2.693806 24 H 7.195068 6.207659 4.848816 4.342502 3.095600 25 H 5.195649 4.597737 3.406554 2.144373 1.088294 26 H 3.016567 2.691974 2.154933 1.086088 2.156717 27 H 1.092229 2.004220 3.326709 4.078206 5.445792 28 H 2.783230 2.940761 2.552228 2.948593 3.607622 29 H 4.696562 5.240405 4.922305 4.895580 5.269540 30 H 5.391116 6.349834 6.450883 6.331173 6.978649 31 H 6.797851 8.021389 8.618444 8.515407 9.479310 32 H 6.431478 7.536206 7.855164 7.571465 8.348807 33 H 6.378511 7.562649 8.039117 8.062143 8.938414 16 17 18 19 20 16 C 0.000000 17 C 1.401951 0.000000 18 C 2.438362 1.392679 0.000000 19 H 3.422546 2.159410 1.086232 0.000000 20 H 2.155742 1.088273 2.144334 2.476230 0.000000 21 C 1.511267 2.537832 3.824598 4.695783 2.739481 22 H 2.167929 2.724026 4.094612 4.803732 2.536126 23 H 2.166855 3.413298 4.583872 5.534057 3.743701 24 H 2.170636 3.041616 4.296848 5.111258 3.126294 25 H 2.154308 3.387510 3.867124 4.953174 4.292987 26 H 3.420568 3.866534 3.398188 4.291643 4.954754 27 H 6.134541 5.641626 4.340978 4.334554 6.472244 28 H 3.917559 3.607528 2.969347 3.383924 4.344889 29 H 5.651703 5.662979 5.341667 5.760629 6.278985 30 H 7.685279 7.772766 7.222306 7.607497 8.517022 31 H 10.460600 10.532149 9.695947 9.997686 11.405443 32 H 9.312864 9.532780 8.884334 9.320750 10.400258 33 H 9.738256 9.708020 8.931097 9.169082 10.479332 21 22 23 24 25 21 C 0.000000 22 H 1.095861 0.000000 23 H 1.095493 1.771317 0.000000 24 H 1.098734 1.764701 1.765525 0.000000 25 H 2.740044 3.706732 2.479437 3.219048 0.000000 26 H 4.694103 5.505047 4.764101 5.175764 2.471063 27 H 7.640708 8.129388 8.035169 8.154482 6.164742 28 H 5.174087 5.367607 5.421614 6.059636 4.346317 29 H 6.550174 6.615655 6.458780 7.584923 5.634139 30 H 8.675780 8.898440 8.477496 9.657484 7.182314 31 H 11.621408 12.038832 11.432090 12.473329 9.611315 32 H 10.342993 10.738403 10.051240 11.239860 8.383037 33 H 10.856864 11.130313 10.712687 11.787639 9.173026 26 27 28 29 30 26 H 0.000000 27 H 3.861429 0.000000 28 H 3.352855 3.787534 0.000000 29 H 5.006396 5.517283 2.468430 0.000000 30 H 6.034661 5.865263 4.293769 2.477878 0.000000 31 H 7.860409 6.707908 7.111438 6.025506 3.679975 32 H 6.964156 6.630154 6.164682 4.749217 2.382396 33 H 7.606647 6.455316 6.136780 4.734624 2.396687 31 32 33 31 H 0.000000 32 H 1.786498 0.000000 33 H 1.787325 1.790764 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 -5.347277 -1.272134 -0.323954 2 8 0 -4.413207 -0.208136 -0.432816 3 6 0 -3.132538 -0.419512 0.022012 4 6 0 -2.635590 -1.597770 0.563568 5 6 0 -1.299023 -1.645953 0.988130 6 6 0 -0.476184 -0.536991 0.862248 7 6 0 -0.960646 0.667386 0.309153 8 6 0 -2.302439 0.714076 -0.101058 9 8 0 -2.816144 1.857034 -0.634576 10 1 0 -3.756023 1.682446 -0.820818 11 6 0 -0.172058 1.918871 0.228330 12 7 0 1.091137 2.119015 0.185000 13 6 0 2.060002 1.109243 0.039030 14 6 0 2.132689 0.311512 -1.114609 15 6 0 3.170720 -0.604301 -1.273028 16 6 0 4.162812 -0.765009 -0.297338 17 6 0 4.084209 0.040632 0.847316 18 6 0 3.066655 0.977588 1.009338 19 1 0 3.031353 1.610438 1.891469 20 1 0 4.842007 -0.057125 1.622250 21 6 0 5.299452 -1.742482 -0.488454 22 1 0 5.622649 -2.174676 0.465308 23 1 0 5.012248 -2.566543 -1.150680 24 1 0 6.177791 -1.257818 -0.936605 25 1 0 3.207280 -1.210666 -2.176006 26 1 0 1.374449 0.420865 -1.884480 27 1 0 -0.784781 2.823042 0.231626 28 1 0 0.549503 -0.585241 1.205641 29 1 0 -0.911913 -2.562734 1.422283 30 1 0 -3.268615 -2.472853 0.662180 31 1 0 -6.288328 -0.890981 -0.723904 32 1 0 -5.027174 -2.142442 -0.910749 33 1 0 -5.488301 -1.570935 0.722523 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9973049 0.1970411 0.1785110 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1215.0131825571 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.62D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93704/Gau-91857.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000377 -0.000052 0.000021 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) = -785.799491989 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0095 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 -0.000018555 0.000031204 0.000003084 2 8 -0.000062611 -0.000106618 -0.000010518 3 6 0.000232396 0.000161225 -0.000127748 4 6 -0.000166535 -0.000092020 -0.000032194 5 6 0.000092569 0.000028660 0.000159154 6 6 0.000081887 0.000016418 -0.000184749 7 6 -0.000039574 0.000017973 0.000087216 8 6 -0.000135226 -0.000061944 0.000241517 9 8 0.000128186 0.000089862 -0.000109080 10 1 -0.000013946 -0.000036318 0.000008136 11 6 -0.000218468 -0.000126295 -0.000094964 12 7 0.000259028 0.000193538 -0.000152556 13 6 -0.000142509 -0.000286209 0.000165610 14 6 0.000062093 0.000166371 -0.000060849 15 6 -0.000071385 -0.000041292 0.000004756 16 6 0.000053599 0.000009034 0.000034929 17 6 -0.000018076 0.000003178 -0.000021971 18 6 -0.000013243 0.000052489 -0.000018154 19 1 0.000012175 -0.000007947 0.000002526 20 1 -0.000002323 0.000002254 0.000008196 21 6 -0.000007159 -0.000015621 0.000016889 22 1 0.000003423 -0.000000519 -0.000006263 23 1 0.000007641 0.000005996 -0.000011564 24 1 -0.000005023 -0.000004075 -0.000009544 25 1 -0.000008086 -0.000001484 -0.000000260 26 1 -0.000001129 -0.000007316 0.000005793 27 1 0.000021830 0.000024421 0.000052611 28 1 0.000000387 -0.000022217 0.000021079 29 1 -0.000005573 0.000019871 0.000026587 30 1 -0.000032408 -0.000007515 0.000004933 31 1 0.000000830 0.000001072 0.000001520 32 1 0.000010236 0.000000521 0.000001174 33 1 -0.000004452 -0.000006694 -0.000005296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286209 RMS 0.000086645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226300 RMS 0.000041937 Search for a local minimum. Step number 15 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.29D-06 DEPred=-7.22D-07 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 9.99D-02 DXNew= 1.5914D+00 2.9985D-01 Trust test= 1.78D+00 RLast= 9.99D-02 DXMaxT set to 9.46D-01 ITU= 1 1 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00009 0.00369 0.00807 0.01454 0.01488 Eigenvalues --- 0.01691 0.02007 0.02027 0.02039 0.02062 Eigenvalues --- 0.02076 0.02097 0.02102 0.02116 0.02123 Eigenvalues --- 0.02130 0.02138 0.02147 0.02155 0.02160 Eigenvalues --- 0.02211 0.02263 0.02314 0.02487 0.03932 Eigenvalues --- 0.05378 0.07037 0.07063 0.10100 0.10657 Eigenvalues --- 0.15890 0.15973 0.15984 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16032 0.16081 0.16090 0.16194 0.16878 Eigenvalues --- 0.19938 0.21753 0.22250 0.22383 0.22983 Eigenvalues --- 0.23758 0.23953 0.24891 0.24947 0.25011 Eigenvalues --- 0.25300 0.26076 0.28156 0.31234 0.32315 Eigenvalues --- 0.33843 0.33962 0.33969 0.34070 0.34205 Eigenvalues --- 0.34447 0.34668 0.35000 0.35006 0.35091 Eigenvalues --- 0.35299 0.35311 0.35348 0.35475 0.38818 Eigenvalues --- 0.41200 0.41596 0.41824 0.42531 0.42911 Eigenvalues --- 0.44882 0.45072 0.45392 0.46157 0.46299 Eigenvalues --- 0.46483 0.46726 0.47113 0.49459 0.52527 Eigenvalues --- 0.52701 0.62723 0.78448 Eigenvalue 1 is 9.46D-05 Eigenvector: D62 D60 D61 D65 D63 1 -0.41407 -0.41098 -0.40846 -0.40724 -0.40415 D64 D4 D5 D2 D3 1 -0.40163 0.02230 0.02171 -0.01582 -0.01578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.00973812D-06. 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: 2.03526 -2.00000 0.96474 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00474149 RMS(Int)= 0.00003658 Iteration 2 RMS(Cart)= 0.00003796 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68343 -0.00000 0.00000 0.00001 0.00001 2.68344 R2 2.06215 -0.00000 -0.00000 -0.00000 -0.00001 2.06215 R3 2.07374 0.00000 0.00000 -0.00000 -0.00000 2.07373 R4 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 R5 2.59909 0.00009 0.00005 0.00009 0.00014 2.59923 R6 2.62429 -0.00013 -0.00016 -0.00003 -0.00018 2.62411 R7 2.66527 0.00009 0.00015 0.00003 0.00018 2.66546 R8 2.65167 0.00013 0.00013 0.00010 0.00023 2.65190 R9 2.04947 -0.00001 0.00001 -0.00003 -0.00002 2.04945 R10 2.62033 -0.00011 -0.00010 -0.00010 -0.00020 2.62013 R11 2.05175 -0.00001 -0.00002 -0.00000 -0.00002 2.05173 R12 2.66655 0.00009 0.00014 0.00007 0.00020 2.66675 R13 2.04604 0.00000 -0.00001 0.00005 0.00004 2.04608 R14 2.65294 -0.00006 -0.00006 -0.00004 -0.00010 2.65283 R15 2.79949 -0.00008 -0.00027 -0.00010 -0.00037 2.79912 R16 2.57370 -0.00016 -0.00027 -0.00002 -0.00029 2.57341 R17 1.84046 0.00001 -0.00001 0.00004 0.00004 1.84050 R18 2.41826 0.00006 0.00008 -0.00003 0.00005 2.41830 R19 2.06401 -0.00001 0.00005 -0.00001 0.00004 2.06406 R20 2.65884 -0.00019 -0.00027 -0.00023 -0.00050 2.65834 R21 2.65407 0.00012 0.00022 0.00018 0.00040 2.65447 R22 2.65382 -0.00001 -0.00003 -0.00007 -0.00010 2.65373 R23 2.63298 -0.00006 -0.00015 -0.00010 -0.00024 2.63274 R24 2.05241 -0.00000 0.00001 -0.00001 -0.00000 2.05241 R25 2.64700 0.00003 0.00012 0.00006 0.00019 2.64718 R26 2.05658 0.00000 0.00001 0.00001 0.00002 2.05660 R27 2.64930 -0.00002 -0.00011 -0.00005 -0.00016 2.64914 R28 2.85588 -0.00001 -0.00002 -0.00002 -0.00004 2.85584 R29 2.63178 -0.00000 0.00006 0.00003 0.00009 2.63187 R30 2.05654 0.00000 -0.00001 -0.00001 -0.00002 2.05652 R31 2.05268 0.00001 0.00001 0.00001 0.00002 2.05270 R32 2.07088 0.00000 -0.00007 -0.00002 -0.00009 2.07079 R33 2.07018 0.00001 0.00007 0.00005 0.00011 2.07030 R34 2.07631 -0.00001 0.00001 -0.00002 -0.00001 2.07630 A1 1.85193 -0.00000 0.00000 -0.00002 -0.00002 1.85191 A2 1.94054 -0.00000 -0.00001 -0.00002 -0.00004 1.94050 A3 1.94084 0.00001 -0.00001 0.00005 0.00004 1.94088 A4 1.90983 0.00001 0.00002 0.00001 0.00003 1.90986 A5 1.91111 -0.00000 0.00001 -0.00003 -0.00002 1.91109 A6 1.90865 -0.00000 -0.00001 0.00001 0.00000 1.90865 A7 2.06234 0.00001 -0.00006 0.00018 0.00012 2.06246 A8 2.20503 0.00002 -0.00011 0.00020 0.00009 2.20512 A9 1.97757 -0.00007 -0.00004 -0.00027 -0.00031 1.97726 A10 2.10058 0.00005 0.00015 0.00007 0.00022 2.10080 A11 2.08057 -0.00002 -0.00009 0.00000 -0.00009 2.08048 A12 2.10736 -0.00002 -0.00009 -0.00001 -0.00009 2.10726 A13 2.09526 0.00004 0.00018 0.00001 0.00018 2.09544 A14 2.10633 -0.00001 -0.00004 -0.00006 -0.00010 2.10624 A15 2.08242 0.00003 0.00010 0.00007 0.00018 2.08259 A16 2.09443 -0.00002 -0.00007 -0.00001 -0.00008 2.09435 A17 2.11117 0.00002 0.00014 0.00003 0.00016 2.11134 A18 2.09177 0.00001 -0.00003 0.00007 0.00003 2.09180 A19 2.08013 -0.00003 -0.00011 -0.00009 -0.00020 2.07993 A20 2.06129 -0.00000 -0.00011 0.00007 -0.00004 2.06125 A21 2.16478 0.00000 0.00003 -0.00026 -0.00023 2.16454 A22 2.05414 0.00000 0.00007 0.00020 0.00027 2.05441 A23 2.10633 -0.00003 -0.00005 -0.00011 -0.00016 2.10617 A24 2.07910 -0.00001 0.00004 -0.00005 -0.00001 2.07908 A25 2.09772 0.00004 0.00001 0.00016 0.00017 2.09789 A26 1.86342 0.00004 -0.00012 0.00043 0.00031 1.86374 A27 2.29086 -0.00010 -0.00002 -0.00040 -0.00042 2.29043 A28 1.98291 0.00011 0.00016 0.00032 0.00048 1.98338 A29 2.00908 -0.00001 -0.00014 0.00007 -0.00007 2.00901 A30 2.17852 0.00023 0.00057 0.00006 0.00062 2.17914 A31 2.12762 0.00002 -0.00007 0.00018 0.00011 2.12773 A32 2.08197 0.00004 0.00022 -0.00011 0.00011 2.08208 A33 2.06825 -0.00006 -0.00015 -0.00009 -0.00024 2.06801 A34 2.10051 0.00003 0.00009 0.00007 0.00016 2.10067 A35 2.08166 -0.00002 -0.00009 -0.00004 -0.00013 2.08153 A36 2.10099 -0.00001 0.00000 -0.00003 -0.00003 2.10096 A37 2.12220 0.00000 -0.00000 -0.00003 -0.00004 2.12216 A38 2.07783 -0.00001 -0.00004 0.00001 -0.00003 2.07780 A39 2.08315 0.00001 0.00004 0.00003 0.00007 2.08322 A40 2.05226 -0.00001 -0.00004 -0.00002 -0.00005 2.05221 A41 2.11626 0.00001 -0.00013 -0.00008 -0.00021 2.11605 A42 2.11426 0.00000 0.00017 0.00010 0.00027 2.11453 A43 2.12065 0.00002 0.00004 0.00004 0.00008 2.12074 A44 2.08372 -0.00001 -0.00006 -0.00002 -0.00007 2.08365 A45 2.07872 -0.00001 0.00001 -0.00003 -0.00001 2.07870 A46 2.10183 0.00002 0.00006 0.00002 0.00009 2.10192 A47 2.07510 -0.00000 -0.00002 -0.00001 -0.00003 2.07507 A48 2.10620 -0.00002 -0.00005 -0.00001 -0.00006 2.10614 A49 1.94641 0.00000 -0.00007 -0.00005 -0.00012 1.94628 A50 1.94529 0.00001 0.00011 0.00006 0.00017 1.94545 A51 1.94714 -0.00000 -0.00002 -0.00001 -0.00002 1.94711 A52 1.88259 -0.00001 0.00001 -0.00004 -0.00003 1.88256 A53 1.86836 0.00000 0.00013 0.00009 0.00023 1.86859 A54 1.87008 -0.00000 -0.00016 -0.00006 -0.00022 1.86986 D1 3.12781 0.00001 0.00001 0.00047 0.00048 3.12830 D2 -1.08029 0.00001 0.00004 0.00045 0.00049 -1.07980 D3 1.05103 0.00001 0.00001 0.00049 0.00049 1.05153 D4 0.02546 -0.00003 -0.00022 -0.00081 -0.00103 0.02443 D5 -3.11243 -0.00002 -0.00026 -0.00045 -0.00071 -3.11314 D6 -3.13615 0.00001 0.00020 0.00030 0.00050 -3.13566 D7 0.00272 0.00001 0.00005 0.00031 0.00036 0.00308 D8 0.00150 0.00000 0.00024 -0.00009 0.00015 0.00166 D9 3.14038 0.00000 0.00009 -0.00007 0.00002 3.14040 D10 -3.13490 -0.00001 -0.00012 -0.00030 -0.00043 -3.13533 D11 -0.00235 -0.00001 -0.00004 -0.00062 -0.00067 -0.00301 D12 0.01014 0.00000 -0.00016 0.00003 -0.00013 0.01002 D13 -3.14049 -0.00000 -0.00008 -0.00029 -0.00037 -3.14085 D14 -0.00821 -0.00000 -0.00008 0.00001 -0.00008 -0.00829 D15 3.12942 0.00000 -0.00003 0.00014 0.00011 3.12952 D16 3.13608 -0.00000 0.00007 -0.00001 0.00006 3.13614 D17 -0.00948 0.00000 0.00012 0.00012 0.00024 -0.00924 D18 0.00336 -0.00000 -0.00016 0.00013 -0.00003 0.00333 D19 3.12828 -0.00001 -0.00042 0.00007 -0.00035 3.12792 D20 -3.13424 -0.00001 -0.00022 -0.00000 -0.00022 -3.13445 D21 -0.00932 -0.00001 -0.00047 -0.00007 -0.00054 -0.00986 D22 0.00807 0.00001 0.00024 -0.00018 0.00006 0.00813 D23 3.06470 0.00000 0.00001 0.00001 0.00002 3.06472 D24 -3.11696 0.00001 0.00050 -0.00012 0.00038 -3.11658 D25 -0.06032 0.00000 0.00027 0.00007 0.00034 -0.05999 D26 -0.01473 -0.00001 -0.00008 0.00010 0.00002 -0.01471 D27 3.13600 -0.00000 -0.00016 0.00042 0.00026 3.13626 D28 -3.07682 0.00000 0.00013 -0.00005 0.00008 -3.07674 D29 0.07391 0.00001 0.00005 0.00027 0.00032 0.07423 D30 0.44920 -0.00000 -0.00022 -0.00002 -0.00025 0.44895 D31 -2.66239 0.00002 -0.00018 0.00052 0.00034 -2.66204 D32 -2.77703 -0.00001 -0.00046 0.00016 -0.00030 -2.77733 D33 0.39457 0.00001 -0.00042 0.00070 0.00029 0.39486 D34 0.04008 0.00003 0.00092 0.00051 0.00143 0.04151 D35 -3.11050 0.00002 0.00099 0.00020 0.00119 -3.10931 D36 0.14597 0.00005 0.00061 0.00120 0.00180 0.14778 D37 -3.02599 0.00003 0.00057 0.00065 0.00122 -3.02477 D38 1.10711 0.00000 -0.00147 -0.00075 -0.00222 1.10489 D39 -2.14712 -0.00001 -0.00154 -0.00088 -0.00242 -2.14954 D40 3.04962 -0.00001 -0.00012 -0.00025 -0.00036 3.04926 D41 -0.08529 -0.00000 -0.00008 0.00003 -0.00005 -0.08535 D42 0.01982 -0.00000 -0.00008 -0.00012 -0.00019 0.01962 D43 -3.11510 0.00000 -0.00004 0.00016 0.00012 -3.11498 D44 -3.07289 0.00001 0.00011 0.00009 0.00020 -3.07269 D45 0.08032 0.00001 0.00022 0.00009 0.00031 0.08063 D46 -0.04010 0.00000 0.00005 -0.00001 0.00004 -0.04006 D47 3.11311 0.00000 0.00016 -0.00002 0.00015 3.11326 D48 0.00536 0.00000 0.00003 0.00020 0.00023 0.00559 D49 -3.14005 0.00000 -0.00003 0.00016 0.00013 -3.13992 D50 3.14020 -0.00000 -0.00001 -0.00008 -0.00009 3.14011 D51 -0.00521 -0.00000 -0.00006 -0.00012 -0.00019 -0.00539 D52 -0.01030 -0.00000 0.00005 -0.00014 -0.00010 -0.01040 D53 -3.12169 -0.00001 0.00009 -0.00027 -0.00018 -3.12187 D54 3.13512 -0.00000 0.00010 -0.00010 0.00000 3.13512 D55 0.02373 -0.00000 0.00015 -0.00023 -0.00009 0.02364 D56 -0.01034 0.00000 -0.00007 0.00001 -0.00006 -0.01041 D57 -3.13737 0.00000 -0.00004 0.00012 0.00008 -3.13729 D58 3.10108 0.00000 -0.00013 0.00014 0.00001 3.10109 D59 -0.02594 0.00001 -0.00009 0.00025 0.00016 -0.02579 D60 -2.57275 0.00000 -0.01142 -0.00482 -0.01624 -2.58899 D61 -0.46758 -0.00000 -0.01139 -0.00487 -0.01625 -0.48384 D62 1.62214 -0.00000 -0.01153 -0.00490 -0.01643 1.60571 D63 0.60012 -0.00000 -0.01137 -0.00496 -0.01633 0.58379 D64 2.70528 -0.00001 -0.01134 -0.00500 -0.01633 2.68895 D65 -1.48818 -0.00000 -0.01148 -0.00503 -0.01652 -1.50469 D66 0.03601 0.00000 0.00003 0.00007 0.00010 0.03611 D67 -3.11741 0.00000 -0.00009 0.00007 -0.00001 -3.11742 D68 -3.12011 -0.00000 -0.00000 -0.00004 -0.00004 -3.12015 D69 0.00966 -0.00000 -0.00012 -0.00004 -0.00016 0.00950 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.033191 0.001800 NO RMS Displacement 0.004741 0.001200 NO Predicted change in Energy=-3.820352D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010196 -0.800472 -0.068781 2 8 0 -0.026500 -0.638586 1.341880 3 6 0 1.106728 -0.154786 1.953108 4 6 0 2.283405 0.226223 1.321823 5 6 0 3.355385 0.694935 2.096738 6 6 0 3.243917 0.788237 3.475610 7 6 0 2.054507 0.411737 4.135152 8 6 0 0.990392 -0.069536 3.356214 9 8 0 -0.174827 -0.450741 3.949014 10 1 0 -0.758132 -0.775337 3.239810 11 6 0 1.893096 0.394674 5.607462 12 7 0 2.488149 1.053835 6.528917 13 6 0 3.375144 2.123061 6.307787 14 6 0 2.959393 3.319045 5.699583 15 6 0 3.835221 4.397469 5.595242 16 6 0 5.147312 4.326854 6.080783 17 6 0 5.550018 3.130910 6.691332 18 6 0 4.678768 2.052619 6.825121 19 1 0 4.998244 1.140231 7.320508 20 1 0 6.561920 3.045463 7.082574 21 6 0 6.082806 5.509968 5.986127 22 1 0 7.124202 5.190336 5.867226 23 1 0 5.829922 6.154088 5.136776 24 1 0 6.038097 6.133382 6.889764 25 1 0 3.490245 5.314466 5.121407 26 1 0 1.945633 3.395884 5.317520 27 1 0 1.152652 -0.327475 5.958544 28 1 0 4.083784 1.139678 4.061646 29 1 0 4.280252 0.982685 1.606204 30 1 0 2.379785 0.162114 0.243497 31 1 0 -0.988199 -1.202284 -0.338719 32 1 0 0.142415 0.160373 -0.576438 33 1 0 0.773019 -1.503965 -0.378549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420013 0.000000 3 C 2.398430 1.375452 0.000000 4 C 2.872019 2.466569 1.388618 0.000000 5 C 4.272336 3.712847 2.408135 1.403326 0.000000 6 C 5.067145 4.157434 2.788348 2.424302 1.386512 7 C 4.837923 3.638150 2.445516 2.828715 2.434669 8 C 3.642257 2.327108 1.410499 2.428601 2.786375 9 O 4.036347 2.618098 2.390317 3.661054 4.147999 10 H 3.392169 2.038657 2.349124 3.732659 4.515454 11 C 6.104968 4.790372 3.778172 4.306670 3.814921 12 N 7.294505 6.007754 4.930225 5.276427 4.530465 13 C 7.788979 6.622545 5.412719 5.445155 4.446669 14 C 7.685239 6.600604 5.434698 5.402525 4.474735 15 C 8.595753 7.639753 6.436835 6.170051 5.116496 16 C 9.523996 8.595414 7.310891 6.903972 5.681061 17 C 9.595357 8.597866 7.279382 6.923842 5.644527 18 C 8.812060 7.710257 6.431844 6.273736 5.094335 19 H 9.135228 8.009759 6.754995 6.647554 5.494092 20 H 10.446330 9.483410 8.143227 7.709737 6.376944 21 C 10.658716 9.833482 8.550791 8.006817 6.763927 22 H 11.046520 10.275584 8.949897 8.290742 6.973463 23 H 10.467603 9.738549 8.499777 7.891212 6.720678 24 H 11.536097 10.649785 9.393085 8.943948 7.729602 25 H 8.751206 7.879794 6.755146 6.464016 5.523303 26 H 7.102599 5.997664 4.962891 5.111402 4.433504 27 H 6.156670 4.775016 4.009420 4.804619 4.561896 28 H 6.130684 5.239636 3.870973 3.403291 2.142247 29 H 4.938944 4.609392 3.389017 2.154182 1.085727 30 H 2.595400 2.763653 2.154965 1.084522 2.161064 31 H 1.091242 2.016688 3.276956 3.937185 5.328941 32 H 1.097373 2.084901 2.725404 2.862092 4.213645 33 H 1.097399 2.085182 2.714455 2.857636 4.198907 6 7 8 9 10 6 C 0.000000 7 C 1.411185 0.000000 8 C 2.414209 1.403819 0.000000 9 O 3.667014 2.397592 1.361788 0.000000 10 H 4.303110 3.181465 1.889190 0.973950 0.000000 11 C 2.554290 1.481229 2.469510 2.782352 3.742153 12 N 3.156646 2.516038 3.683922 4.001386 4.970155 13 C 3.133720 3.064809 4.382500 4.979012 5.907382 14 C 3.381124 3.423259 4.566270 5.205680 6.052638 15 C 4.227178 4.603136 5.749820 6.503513 7.307863 16 C 4.788701 5.355284 6.635624 7.462909 8.305284 17 C 4.598597 5.113371 6.492770 7.288510 8.183186 18 C 3.857030 4.100631 5.490080 6.172211 7.100118 19 H 4.240849 4.398043 5.765591 6.376427 7.311454 20 H 5.395777 5.995047 7.391272 8.211358 9.107607 21 C 6.054480 6.756127 7.998749 8.879068 9.687401 22 H 6.336791 7.178920 8.461386 9.422161 10.228575 23 H 6.183790 6.944898 8.082385 9.005085 9.747711 24 H 6.930691 7.496273 8.743083 9.518357 10.355737 25 H 4.822456 5.202960 6.192952 6.931441 7.659949 26 H 3.446447 3.211694 4.094916 4.600617 5.387607 27 H 3.432661 2.164378 2.620111 2.411556 3.353087 28 H 1.082740 2.157144 3.395424 4.547295 5.271323 29 H 2.146271 3.416943 3.872064 5.233660 5.580736 30 H 3.403720 3.913195 3.416590 4.542301 4.438832 31 H 6.035071 5.646117 4.341713 4.428436 3.611243 32 H 5.141266 5.091008 4.029600 4.577534 4.031164 33 H 5.119967 5.068098 4.006656 4.553624 3.995978 11 12 13 14 15 11 C 0.000000 12 N 1.279711 0.000000 13 C 2.382067 1.406734 0.000000 14 C 3.114067 2.457852 1.404684 0.000000 15 C 4.449085 3.723739 2.427410 1.393183 0.000000 16 C 5.126011 4.240828 2.837043 2.438849 1.400829 17 C 4.694128 3.703466 2.427539 2.780342 2.397106 18 C 3.462866 2.425720 1.404291 2.413902 2.778938 19 H 3.623855 2.633374 2.150817 3.395812 3.865070 20 H 5.567814 4.568230 3.406855 3.868554 3.387472 21 C 6.622936 5.750939 4.348107 3.825959 2.538126 22 H 7.101431 6.248317 4.863919 4.568968 3.394114 23 H 6.992209 6.254445 4.862755 4.073593 2.697172 24 H 7.194310 6.207587 4.848989 4.337678 3.088988 25 H 5.195333 4.597636 3.406730 2.144248 1.088307 26 H 3.015640 2.692025 2.155043 1.086087 2.156582 27 H 1.092253 2.004219 3.326645 4.077803 5.445480 28 H 2.782749 2.939532 2.552325 2.949022 3.609280 29 H 4.696203 5.239255 4.921845 4.894793 5.269841 30 H 5.391017 6.349285 6.450711 6.330169 6.978374 31 H 6.797735 8.021190 8.618162 8.513929 9.478106 32 H 6.431205 7.535703 7.854631 7.569743 8.347421 33 H 6.379006 7.562876 8.039493 8.061348 8.938130 16 17 18 19 20 16 C 0.000000 17 C 1.401865 0.000000 18 C 2.438384 1.392727 0.000000 19 H 3.422529 2.159426 1.086243 0.000000 20 H 2.155612 1.088263 2.144360 2.476208 0.000000 21 C 1.511247 2.537931 3.824722 4.695897 2.739623 22 H 2.167787 2.720008 4.091818 4.799487 2.528579 23 H 2.167001 3.410953 4.582327 5.531649 3.739720 24 H 2.170597 3.048350 4.301695 5.118437 3.137963 25 H 2.154449 3.387514 3.867153 4.953216 4.292987 26 H 3.420530 3.866415 3.398125 4.291663 4.954626 27 H 6.134739 5.642183 4.341578 4.335630 6.473047 28 H 3.919961 3.609722 2.970565 3.384733 4.347319 29 H 5.653063 5.664424 5.342346 5.761389 6.281058 30 H 7.686233 7.774234 7.223372 7.609016 8.519210 31 H 10.460682 10.533113 9.696881 9.999431 11.407157 32 H 9.312742 9.533454 8.884940 9.322068 10.401647 33 H 9.739397 9.710047 8.932918 9.171683 10.482224 21 22 23 24 25 21 C 0.000000 22 H 1.095814 0.000000 23 H 1.095554 1.771309 0.000000 24 H 1.098729 1.764807 1.765427 0.000000 25 H 2.739951 3.711778 2.485817 3.207688 0.000000 26 H 4.693888 5.508159 4.767396 5.168570 2.470880 27 H 7.640871 8.131051 8.035099 8.153369 6.164141 28 H 5.176789 5.376996 5.417491 6.062563 4.347900 29 H 6.552039 6.629381 6.450568 7.585230 5.634278 30 H 8.676964 8.911725 8.470619 9.654644 7.181494 31 H 11.621407 12.049497 11.427337 12.467229 9.609239 32 H 10.342807 10.750195 10.045555 11.232991 8.380816 33 H 10.858093 11.142751 10.706860 11.784672 9.171904 26 27 28 29 30 26 H 0.000000 27 H 3.860457 0.000000 28 H 3.352518 3.787122 0.000000 29 H 5.004782 5.517360 2.468287 0.000000 30 H 6.032534 5.865775 4.293892 2.478322 0.000000 31 H 7.857707 6.708506 7.111470 6.026059 3.680200 32 H 6.961240 6.630578 6.164840 4.749928 2.382881 33 H 7.604521 6.456547 6.137210 4.735330 2.396760 31 32 33 31 H 0.000000 32 H 1.786514 0.000000 33 H 1.787312 1.790765 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 -5.347244 -1.272205 -0.324713 2 8 0 -4.413091 -0.208234 -0.433162 3 6 0 -3.132509 -0.419516 0.022181 4 6 0 -2.635914 -1.597240 0.564969 5 6 0 -1.299479 -1.644944 0.990395 6 6 0 -0.476808 -0.536054 0.863937 7 6 0 -0.960970 0.667902 0.309391 8 6 0 -2.302479 0.714165 -0.101612 9 8 0 -2.815972 1.856275 -0.636751 10 1 0 -3.756056 1.681994 -0.822349 11 6 0 -0.172177 1.918994 0.228060 12 7 0 1.091204 2.118323 0.185681 13 6 0 2.059932 1.108809 0.039571 14 6 0 2.131847 0.310077 -1.113682 15 6 0 3.170012 -0.605296 -1.272637 16 6 0 4.163200 -0.765033 -0.297761 17 6 0 4.085370 0.041276 0.846368 18 6 0 3.067650 0.978049 1.008818 19 1 0 3.033059 1.611391 1.890638 20 1 0 4.844015 -0.055673 1.620561 21 6 0 5.299821 -1.742351 -0.489627 22 1 0 5.635010 -2.161495 0.465765 23 1 0 5.007015 -2.575575 -1.137886 24 1 0 6.171654 -1.261552 -0.954325 25 1 0 3.205844 -1.212187 -2.175306 26 1 0 1.372851 0.418729 -1.882906 27 1 0 -0.784283 2.823613 0.230488 28 1 0 0.548624 -0.583680 1.208242 29 1 0 -0.912343 -2.561260 1.425475 30 1 0 -3.269093 -2.472151 0.663980 31 1 0 -6.287971 -0.891157 -0.725517 32 1 0 -5.026643 -2.142667 -0.911005 33 1 0 -5.489124 -1.570718 0.721730 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9973502 0.1970148 0.1785066 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1215.0052210929 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.62D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93704/Gau-91857.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000266 -0.000027 0.000008 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.799492939 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0095 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 -0.000005348 0.000039304 0.000014078 2 8 -0.000037065 -0.000079726 -0.000017322 3 6 0.000121399 0.000091151 -0.000082799 4 6 -0.000097969 -0.000071618 -0.000008991 5 6 0.000028920 0.000021569 0.000090806 6 6 0.000062112 -0.000004371 -0.000081995 7 6 -0.000023453 0.000033759 -0.000019943 8 6 -0.000058816 -0.000021338 0.000118621 9 8 0.000054889 0.000036563 -0.000026129 10 1 0.000017212 -0.000007176 0.000000596 11 6 -0.000141818 -0.000101714 -0.000004449 12 7 0.000109311 0.000135542 -0.000084269 13 6 -0.000050331 -0.000141680 0.000099130 14 6 0.000022802 0.000080813 -0.000019902 15 6 -0.000040591 -0.000034572 0.000000473 16 6 0.000040294 -0.000005311 0.000011518 17 6 -0.000002417 0.000022795 -0.000014405 18 6 -0.000016980 0.000015516 -0.000011780 19 1 0.000009868 -0.000000007 0.000004266 20 1 0.000000979 -0.000002459 0.000003191 21 6 -0.000003276 -0.000006057 0.000009806 22 1 -0.000000306 -0.000000446 -0.000001176 23 1 0.000002306 -0.000000301 -0.000002119 24 1 0.000001329 0.000003416 -0.000001716 25 1 -0.000002949 -0.000002776 -0.000001366 26 1 -0.000003282 -0.000007904 0.000001073 27 1 0.000034495 0.000016504 0.000019007 28 1 -0.000008326 -0.000009244 0.000009382 29 1 -0.000003908 0.000007468 0.000007975 30 1 -0.000016907 -0.000001826 -0.000003880 31 1 -0.000000638 0.000001137 -0.000001289 32 1 0.000010008 0.000000077 -0.000003225 33 1 -0.000001546 -0.000007088 -0.000003166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141818 RMS 0.000046818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144701 RMS 0.000023138 Search for a local minimum. Step number 16 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -9.50D-07 DEPred=-3.82D-07 R= 2.49D+00 Trust test= 2.49D+00 RLast= 4.04D-02 DXMaxT set to 9.46D-01 ITU= 0 1 1 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00010 0.00377 0.00828 0.01416 0.01487 Eigenvalues --- 0.01691 0.01948 0.02010 0.02027 0.02073 Eigenvalues --- 0.02077 0.02093 0.02102 0.02117 0.02123 Eigenvalues --- 0.02130 0.02137 0.02143 0.02157 0.02168 Eigenvalues --- 0.02206 0.02233 0.02268 0.02498 0.03860 Eigenvalues --- 0.05583 0.07030 0.07062 0.10100 0.10658 Eigenvalues --- 0.15868 0.15960 0.15980 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16039 0.16071 0.16102 0.16423 0.16568 Eigenvalues --- 0.19490 0.21651 0.22228 0.22283 0.22935 Eigenvalues --- 0.23239 0.23934 0.24388 0.24934 0.24976 Eigenvalues --- 0.25088 0.25783 0.26390 0.31226 0.31667 Eigenvalues --- 0.33840 0.33962 0.33969 0.34070 0.34205 Eigenvalues --- 0.34528 0.34668 0.35000 0.35008 0.35170 Eigenvalues --- 0.35298 0.35323 0.35347 0.35475 0.39379 Eigenvalues --- 0.41002 0.41214 0.41770 0.42541 0.42962 Eigenvalues --- 0.43261 0.44944 0.45282 0.45798 0.46252 Eigenvalues --- 0.46380 0.46719 0.47114 0.48062 0.50349 Eigenvalues --- 0.52730 0.52910 0.76691 Eigenvalue 1 is 9.79D-05 Eigenvector: D62 D60 D61 D65 D63 1 0.41455 0.41117 0.40911 0.40725 0.40386 D64 D4 D5 D55 D59 1 0.40181 -0.01254 -0.01217 -0.00982 0.00938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-6.01809281D-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: 1.75960 -0.75446 -0.00514 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00378917 RMS(Int)= 0.00002288 Iteration 2 RMS(Cart)= 0.00002374 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 2.68344 -0.00001 0.00000 -0.00003 -0.00002 2.68341 R2 2.06215 0.00000 -0.00000 0.00000 -0.00000 2.06215 R3 2.07373 0.00000 -0.00000 0.00001 0.00001 2.07374 R4 2.07378 0.00000 0.00000 0.00001 0.00001 2.07380 R5 2.59923 0.00005 0.00011 0.00002 0.00013 2.59936 R6 2.62411 -0.00009 -0.00014 -0.00011 -0.00025 2.62386 R7 2.66546 0.00006 0.00014 0.00007 0.00022 2.66567 R8 2.65190 0.00007 0.00017 0.00005 0.00022 2.65212 R9 2.04945 0.00000 -0.00002 0.00002 0.00000 2.04945 R10 2.62013 -0.00005 -0.00015 -0.00002 -0.00017 2.61996 R11 2.05173 -0.00000 -0.00002 -0.00000 -0.00002 2.05171 R12 2.66675 0.00004 0.00015 0.00001 0.00016 2.66692 R13 2.04608 -0.00000 0.00003 -0.00003 0.00000 2.04608 R14 2.65283 -0.00004 -0.00008 -0.00006 -0.00014 2.65269 R15 2.79912 0.00001 -0.00028 0.00013 -0.00015 2.79897 R16 2.57341 -0.00008 -0.00022 -0.00006 -0.00028 2.57313 R17 1.84050 -0.00001 0.00003 -0.00004 -0.00001 1.84049 R18 2.41830 0.00005 0.00004 0.00005 0.00008 2.41839 R19 2.06406 -0.00003 0.00003 -0.00007 -0.00004 2.06402 R20 2.65834 -0.00010 -0.00038 -0.00006 -0.00044 2.65790 R21 2.65447 0.00004 0.00031 -0.00001 0.00030 2.65477 R22 2.65373 0.00000 -0.00008 0.00001 -0.00006 2.65366 R23 2.63274 -0.00004 -0.00019 -0.00003 -0.00021 2.63252 R24 2.05241 0.00000 -0.00000 0.00001 0.00001 2.05242 R25 2.64718 0.00003 0.00014 0.00004 0.00018 2.64736 R26 2.05660 -0.00000 0.00002 -0.00001 0.00001 2.05662 R27 2.64914 -0.00002 -0.00013 -0.00004 -0.00017 2.64897 R28 2.85584 -0.00000 -0.00003 0.00001 -0.00002 2.85582 R29 2.63187 0.00001 0.00007 0.00004 0.00011 2.63198 R30 2.05652 0.00000 -0.00001 0.00001 -0.00001 2.05651 R31 2.05270 0.00000 0.00002 0.00000 0.00002 2.05272 R32 2.07079 -0.00000 -0.00007 -0.00001 -0.00008 2.07071 R33 2.07030 0.00000 0.00009 -0.00002 0.00007 2.07037 R34 2.07630 0.00000 -0.00001 0.00002 0.00001 2.07631 A1 1.85191 0.00000 -0.00001 0.00002 0.00000 1.85191 A2 1.94050 0.00000 -0.00003 0.00004 0.00001 1.94052 A3 1.94088 0.00000 0.00003 -0.00003 0.00000 1.94088 A4 1.90986 0.00000 0.00002 0.00002 0.00004 1.90991 A5 1.91109 -0.00000 -0.00001 -0.00002 -0.00003 1.91106 A6 1.90865 -0.00000 0.00000 -0.00003 -0.00002 1.90862 A7 2.06246 -0.00003 0.00009 -0.00022 -0.00012 2.06234 A8 2.20512 -0.00001 0.00007 -0.00012 -0.00005 2.20507 A9 1.97726 -0.00000 -0.00024 0.00015 -0.00009 1.97717 A10 2.10080 0.00001 0.00017 -0.00003 0.00014 2.10094 A11 2.08048 -0.00001 -0.00007 -0.00002 -0.00008 2.08040 A12 2.10726 -0.00001 -0.00007 -0.00002 -0.00009 2.10717 A13 2.09544 0.00002 0.00014 0.00004 0.00018 2.09561 A14 2.10624 0.00001 -0.00007 0.00007 -0.00001 2.10623 A15 2.08259 0.00000 0.00013 -0.00006 0.00007 2.08267 A16 2.09435 -0.00001 -0.00006 -0.00000 -0.00006 2.09429 A17 2.11134 -0.00001 0.00013 -0.00007 0.00006 2.11139 A18 2.09180 0.00002 0.00002 0.00007 0.00009 2.09189 A19 2.07993 -0.00001 -0.00015 -0.00000 -0.00015 2.07977 A20 2.06125 0.00000 -0.00003 0.00001 -0.00002 2.06123 A21 2.16454 0.00002 -0.00018 0.00015 -0.00003 2.16452 A22 2.05441 -0.00003 0.00021 -0.00019 0.00002 2.05443 A23 2.10617 -0.00001 -0.00012 0.00004 -0.00008 2.10609 A24 2.07908 0.00001 -0.00001 0.00007 0.00006 2.07915 A25 2.09789 -0.00000 0.00013 -0.00011 0.00002 2.09791 A26 1.86374 -0.00002 0.00024 -0.00032 -0.00009 1.86365 A27 2.29043 -0.00003 -0.00032 0.00005 -0.00027 2.29016 A28 1.98338 0.00005 0.00036 -0.00000 0.00036 1.98374 A29 2.00901 -0.00001 -0.00005 -0.00005 -0.00010 2.00891 A30 2.17914 0.00014 0.00047 0.00031 0.00078 2.17992 A31 2.12773 -0.00001 0.00009 -0.00010 -0.00002 2.12772 A32 2.08208 0.00003 0.00009 0.00013 0.00022 2.08230 A33 2.06801 -0.00003 -0.00019 -0.00001 -0.00020 2.06781 A34 2.10067 0.00001 0.00012 -0.00001 0.00011 2.10078 A35 2.08153 -0.00001 -0.00010 -0.00004 -0.00014 2.08139 A36 2.10096 0.00000 -0.00002 0.00006 0.00003 2.10099 A37 2.12216 0.00001 -0.00003 0.00004 0.00002 2.12218 A38 2.07780 -0.00001 -0.00002 -0.00003 -0.00005 2.07775 A39 2.08322 0.00000 0.00005 -0.00002 0.00004 2.08325 A40 2.05221 -0.00001 -0.00004 -0.00003 -0.00007 2.05214 A41 2.11605 0.00001 -0.00016 0.00002 -0.00014 2.11591 A42 2.11453 0.00000 0.00021 0.00000 0.00021 2.11474 A43 2.12074 0.00001 0.00006 -0.00000 0.00006 2.12080 A44 2.08365 -0.00000 -0.00005 0.00002 -0.00003 2.08362 A45 2.07870 -0.00001 -0.00001 -0.00002 -0.00003 2.07867 A46 2.10192 0.00001 0.00007 0.00002 0.00008 2.10200 A47 2.07507 0.00001 -0.00002 0.00005 0.00003 2.07510 A48 2.10614 -0.00002 -0.00005 -0.00007 -0.00011 2.10603 A49 1.94628 -0.00000 -0.00010 -0.00001 -0.00011 1.94617 A50 1.94545 -0.00000 0.00013 -0.00004 0.00009 1.94554 A51 1.94711 0.00001 -0.00002 0.00007 0.00006 1.94717 A52 1.88256 -0.00000 -0.00002 0.00001 -0.00001 1.88255 A53 1.86859 -0.00000 0.00017 -0.00002 0.00016 1.86874 A54 1.86986 -0.00000 -0.00017 -0.00001 -0.00018 1.86968 D1 3.12830 0.00001 0.00036 0.00060 0.00096 3.12926 D2 -1.07980 0.00001 0.00036 0.00066 0.00102 -1.07878 D3 1.05153 0.00001 0.00037 0.00063 0.00100 1.05253 D4 0.02443 -0.00003 -0.00077 -0.00094 -0.00171 0.02272 D5 -3.11314 -0.00002 -0.00053 -0.00106 -0.00159 -3.11473 D6 -3.13566 0.00000 0.00038 -0.00021 0.00017 -3.13549 D7 0.00308 0.00000 0.00027 0.00000 0.00027 0.00336 D8 0.00166 -0.00000 0.00012 -0.00008 0.00004 0.00169 D9 3.14040 0.00000 0.00001 0.00013 0.00014 3.14054 D10 -3.13533 0.00000 -0.00032 0.00022 -0.00010 -3.13543 D11 -0.00301 -0.00000 -0.00050 0.00033 -0.00018 -0.00319 D12 0.01002 0.00000 -0.00010 0.00011 0.00001 0.01003 D13 -3.14085 0.00000 -0.00028 0.00022 -0.00006 -3.14092 D14 -0.00829 0.00000 -0.00006 0.00016 0.00010 -0.00818 D15 3.12952 0.00000 0.00008 0.00007 0.00015 3.12967 D16 3.13614 -0.00000 0.00005 -0.00004 0.00000 3.13614 D17 -0.00924 -0.00000 0.00018 -0.00014 0.00004 -0.00919 D18 0.00333 -0.00001 -0.00002 -0.00028 -0.00030 0.00303 D19 3.12792 -0.00000 -0.00027 -0.00008 -0.00035 3.12758 D20 -3.13445 -0.00001 -0.00017 -0.00018 -0.00034 -3.13480 D21 -0.00986 -0.00001 -0.00041 0.00002 -0.00039 -0.01025 D22 0.00813 0.00001 0.00005 0.00030 0.00034 0.00847 D23 3.06472 -0.00000 0.00002 -0.00012 -0.00011 3.06461 D24 -3.11658 0.00001 0.00029 0.00010 0.00039 -3.11619 D25 -0.05999 -0.00000 0.00026 -0.00032 -0.00006 -0.06005 D26 -0.01471 -0.00001 0.00002 -0.00022 -0.00020 -0.01491 D27 3.13626 -0.00000 0.00020 -0.00032 -0.00012 3.13614 D28 -3.07674 0.00000 0.00006 0.00016 0.00023 -3.07651 D29 0.07423 0.00000 0.00025 0.00006 0.00030 0.07454 D30 0.44895 -0.00000 -0.00019 0.00020 0.00001 0.44897 D31 -2.66204 0.00002 0.00026 0.00014 0.00040 -2.66164 D32 -2.77733 -0.00001 -0.00023 -0.00021 -0.00044 -2.77777 D33 0.39486 0.00001 0.00022 -0.00027 -0.00006 0.39480 D34 0.04151 0.00001 0.00109 0.00006 0.00115 0.04266 D35 -3.10931 0.00001 0.00091 0.00016 0.00107 -3.10824 D36 0.14778 0.00001 0.00137 -0.00061 0.00077 0.14855 D37 -3.02477 -0.00001 0.00093 -0.00054 0.00039 -3.02438 D38 1.10489 0.00000 -0.00170 0.00006 -0.00164 1.10325 D39 -2.14954 -0.00000 -0.00185 0.00024 -0.00161 -2.15115 D40 3.04926 0.00000 -0.00028 0.00026 -0.00002 3.04924 D41 -0.08535 0.00000 -0.00004 0.00007 0.00003 -0.08532 D42 0.01962 0.00000 -0.00015 0.00008 -0.00007 0.01955 D43 -3.11498 -0.00000 0.00009 -0.00012 -0.00003 -3.11501 D44 -3.07269 0.00000 0.00015 -0.00017 -0.00001 -3.07270 D45 0.08063 0.00000 0.00024 -0.00017 0.00007 0.08070 D46 -0.04006 -0.00000 0.00003 -0.00000 0.00002 -0.04004 D47 3.11326 -0.00000 0.00011 -0.00001 0.00010 3.11336 D48 0.00559 -0.00000 0.00017 -0.00013 0.00004 0.00563 D49 -3.13992 -0.00000 0.00010 -0.00007 0.00003 -3.13989 D50 3.14011 0.00000 -0.00007 0.00006 -0.00000 3.14011 D51 -0.00539 0.00000 -0.00014 0.00012 -0.00002 -0.00541 D52 -0.01040 0.00000 -0.00007 0.00011 0.00003 -0.01036 D53 -3.12187 0.00000 -0.00013 0.00031 0.00017 -3.12170 D54 3.13512 0.00000 0.00000 0.00005 0.00005 3.13517 D55 0.02364 0.00000 -0.00006 0.00025 0.00019 0.02383 D56 -0.01041 -0.00000 -0.00005 -0.00003 -0.00008 -0.01049 D57 -3.13729 0.00000 0.00006 -0.00004 0.00002 -3.13727 D58 3.10109 -0.00000 0.00000 -0.00023 -0.00023 3.10087 D59 -0.02579 0.00000 0.00011 -0.00024 -0.00013 -0.02591 D60 -2.58899 0.00000 -0.01255 -0.00010 -0.01265 -2.60164 D61 -0.48384 -0.00000 -0.01255 -0.00012 -0.01267 -0.49651 D62 1.60571 -0.00000 -0.01269 -0.00012 -0.01281 1.59290 D63 0.58379 0.00000 -0.01261 0.00011 -0.01250 0.57129 D64 2.68895 -0.00000 -0.01261 0.00009 -0.01253 2.67642 D65 -1.50469 -0.00000 -0.01275 0.00009 -0.01266 -1.51736 D66 0.03611 0.00000 0.00008 -0.00002 0.00006 0.03617 D67 -3.11742 0.00000 -0.00001 -0.00001 -0.00002 -3.11744 D68 -3.12015 -0.00000 -0.00003 -0.00001 -0.00004 -3.12019 D69 0.00950 -0.00000 -0.00012 -0.00000 -0.00012 0.00938 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.027732 0.001800 NO RMS Displacement 0.003789 0.001200 NO Predicted change in Energy=-3.020281D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011693 -0.799366 -0.068778 2 8 0 -0.027076 -0.639225 1.342080 3 6 0 1.106383 -0.155314 1.952947 4 6 0 2.282778 0.225450 1.321281 5 6 0 3.355108 0.694126 2.095943 6 6 0 3.244057 0.787409 3.474758 7 6 0 2.054652 0.411308 4.134723 8 6 0 0.990332 -0.069932 3.356183 9 8 0 -0.174671 -0.450845 3.949257 10 1 0 -0.757758 -0.776387 3.240314 11 6 0 1.893809 0.394163 5.607014 12 7 0 2.489690 1.053176 6.528101 13 6 0 3.376320 2.122511 6.307520 14 6 0 2.960539 3.318371 5.698731 15 6 0 3.835856 4.397108 5.594840 16 6 0 5.147727 4.327219 6.081354 17 6 0 5.550487 3.131601 6.692304 18 6 0 4.679612 2.052887 6.825713 19 1 0 4.999309 1.140760 7.321458 20 1 0 6.562137 3.046686 7.084302 21 6 0 6.082472 5.510955 5.987256 22 1 0 7.125449 5.191869 5.881901 23 1 0 5.837748 6.148049 5.130201 24 1 0 6.027237 6.141529 6.885335 25 1 0 3.490732 5.313838 5.120580 26 1 0 1.947003 3.394631 5.315945 27 1 0 1.153567 -0.327871 5.958699 28 1 0 4.084170 1.138473 4.060668 29 1 0 4.279854 0.981878 1.605205 30 1 0 2.378652 0.161277 0.242910 31 1 0 -0.989954 -1.200625 -0.338603 32 1 0 0.140876 0.162059 -0.575353 33 1 0 0.771148 -1.502684 -0.379908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420000 0.000000 3 C 2.398388 1.375521 0.000000 4 C 2.871778 2.466480 1.388485 0.000000 5 C 4.272223 3.712857 2.408062 1.403442 0.000000 6 C 5.066993 4.157393 2.788241 2.424319 1.386422 7 C 4.837865 3.638141 2.445491 2.828788 2.434707 8 C 3.642319 2.327193 1.410613 2.428682 2.786424 9 O 4.036414 2.618138 2.390333 3.660969 4.147900 10 H 3.392231 2.038628 2.349057 3.732456 4.515271 11 C 6.104921 4.790340 3.778118 4.306654 3.814839 12 N 7.294357 6.007758 4.930114 5.276260 4.530110 13 C 7.789299 6.623133 5.413263 5.445848 4.447259 14 C 7.684666 6.600669 5.434638 5.402555 4.474643 15 C 8.595554 7.640214 6.437232 6.170745 5.117174 16 C 9.525000 8.596795 7.312272 6.905848 5.682987 17 C 9.597009 8.599608 7.281167 6.926148 5.646903 18 C 8.813495 7.711720 6.433348 6.275597 5.096201 19 H 9.137277 8.011608 6.756893 6.649772 5.496261 20 H 10.448632 9.485610 8.145482 7.712632 6.379914 21 C 10.659951 9.835088 8.552410 8.009092 6.766289 22 H 11.056414 10.284467 8.958695 8.301569 6.984171 23 H 10.464794 9.737202 8.497832 7.888146 6.716806 24 H 11.532753 10.647114 9.391140 8.943135 7.729990 25 H 8.750296 7.879784 6.755046 6.464172 5.523455 26 H 7.100799 5.996715 4.961704 5.110166 4.432144 27 H 6.157160 4.775357 4.009745 4.804886 4.562033 28 H 6.130550 5.239588 3.870865 3.403361 2.142223 29 H 4.938869 4.609432 3.388960 2.154323 1.085716 30 H 2.594944 2.763423 2.154791 1.084524 2.161279 31 H 1.091242 2.016680 3.276965 3.936963 5.328852 32 H 1.097376 2.084901 2.724927 2.861640 4.213099 33 H 1.097405 2.085178 2.714775 2.857537 4.199127 6 7 8 9 10 6 C 0.000000 7 C 1.411272 0.000000 8 C 2.414202 1.403743 0.000000 9 O 3.666896 2.397413 1.361640 0.000000 10 H 4.302900 3.181233 1.889000 0.973945 0.000000 11 C 2.554276 1.481150 2.469392 2.782231 3.741960 12 N 3.156359 2.515852 3.683818 4.001417 4.970188 13 C 3.134411 3.065301 4.382937 4.979267 5.907789 14 C 3.381155 3.423123 4.566163 5.205497 6.052817 15 C 4.227872 4.603394 5.750047 6.503455 7.308224 16 C 4.790465 5.356383 6.636673 7.463488 8.306206 17 C 4.600811 5.114888 6.494193 7.289422 8.184288 18 C 3.858905 4.102027 5.491338 6.173066 7.101047 19 H 4.242978 4.399816 5.767242 6.377697 7.312661 20 H 5.398406 5.996887 7.393050 8.212540 9.108952 21 C 6.056495 6.757337 7.999921 8.879659 9.688401 22 H 6.344983 7.184663 8.467908 9.426935 10.234404 23 H 6.180953 6.943557 8.081328 9.004955 9.747830 24 H 6.931431 7.495514 8.741143 9.515441 10.352773 25 H 4.822669 5.202792 6.192744 6.930999 7.660020 26 H 3.445276 3.210466 4.093786 4.599677 5.387148 27 H 3.432777 2.164538 2.620356 2.411886 3.353199 28 H 1.082740 2.157127 3.395347 4.547095 5.271048 29 H 2.146141 3.416948 3.872104 5.233552 5.580557 30 H 3.403793 3.913272 3.416630 4.542154 4.438549 31 H 6.034969 5.646114 4.341824 4.428611 3.611446 32 H 5.140447 5.090136 4.028942 4.576824 4.030824 33 H 5.120377 5.068792 4.007393 4.554406 3.996383 11 12 13 14 15 11 C 0.000000 12 N 1.279756 0.000000 13 C 2.382380 1.406501 0.000000 14 C 3.114052 2.457776 1.404842 0.000000 15 C 4.449187 3.723576 2.427526 1.393071 0.000000 16 C 5.126588 4.240767 2.837212 2.438845 1.400924 17 C 4.694967 3.703416 2.427617 2.780270 2.397060 18 C 3.463711 2.425645 1.404258 2.413866 2.778911 19 H 3.625032 2.633491 2.150813 3.395853 3.865053 20 H 5.568801 4.568180 3.406893 3.868479 3.387440 21 C 6.623521 5.750859 4.348262 3.825851 2.538096 22 H 7.103774 6.247929 4.863958 4.570561 3.396392 23 H 6.992081 6.254706 4.863092 4.075369 2.699862 24 H 7.193855 6.207511 4.849097 4.333923 3.083916 25 H 5.195188 4.597439 3.406830 2.144120 1.088314 26 H 3.015022 2.691885 2.155101 1.086092 2.156504 27 H 1.092233 2.004179 3.326661 4.077721 5.445410 28 H 2.782601 2.939026 2.552984 2.949196 3.610270 29 H 4.696072 5.238767 4.922315 4.894564 5.270495 30 H 5.391003 6.349129 6.451455 6.330231 6.979173 31 H 6.797779 8.021170 8.618499 8.513350 9.477805 32 H 6.430265 7.534592 7.854006 7.568153 8.346244 33 H 6.379783 7.563492 8.040563 8.061381 8.938546 16 17 18 19 20 16 C 0.000000 17 C 1.401777 0.000000 18 C 2.438399 1.392784 0.000000 19 H 3.422485 2.159417 1.086253 0.000000 20 H 2.155511 1.088259 2.144389 2.476131 0.000000 21 C 1.511235 2.537996 3.824821 4.695949 2.739746 22 H 2.167669 2.716977 4.089757 4.796278 2.522876 23 H 2.167081 3.409053 4.581090 5.529695 3.736537 24 H 2.170633 3.053558 4.305420 5.123918 3.147025 25 H 2.154563 3.387487 3.867133 4.953206 4.292985 26 H 3.420557 3.866348 3.398062 4.291688 4.954555 27 H 6.134999 5.642608 4.341971 4.336326 6.473580 28 H 3.922043 3.612223 2.972571 3.386774 4.350168 29 H 5.655123 5.666956 5.344209 5.763541 6.284326 30 H 7.688321 7.776763 7.225365 7.611378 8.522428 31 H 10.461550 10.534667 9.698285 10.001494 11.409349 32 H 9.312833 9.534197 8.885445 9.323189 10.403076 33 H 9.741156 9.712614 8.935276 9.174758 10.485550 21 22 23 24 25 21 C 0.000000 22 H 1.095772 0.000000 23 H 1.095593 1.771301 0.000000 24 H 1.098736 1.764881 1.765346 0.000000 25 H 2.739909 3.715597 2.490881 3.198952 0.000000 26 H 4.693782 5.510597 4.770085 5.163017 2.470753 27 H 7.641125 8.132454 8.035265 8.152573 6.163900 28 H 5.179145 5.384820 5.414312 6.065049 4.348477 29 H 6.554719 6.641654 6.445304 7.586509 5.634399 30 H 8.679565 8.923965 8.467135 9.653880 7.181731 31 H 11.622435 12.058956 11.424899 12.463285 9.608197 32 H 10.343166 10.760083 10.041900 11.227875 8.378902 33 H 10.860114 11.153674 10.703525 11.783219 9.171504 26 27 28 29 30 26 H 0.000000 27 H 3.860012 0.000000 28 H 3.351634 3.786967 0.000000 29 H 5.003315 5.517429 2.468220 0.000000 30 H 6.031300 5.866033 4.294063 2.478669 0.000000 31 H 7.855953 6.709127 7.111378 6.025992 3.679734 32 H 6.958377 6.630189 6.164061 4.749534 2.382687 33 H 7.603228 6.457892 6.137634 4.735477 2.395984 31 32 33 31 H 0.000000 32 H 1.786543 0.000000 33 H 1.787296 1.790758 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 -5.347417 -1.272202 -0.325661 2 8 0 -4.413627 -0.207809 -0.432917 3 6 0 -3.133038 -0.419239 0.022548 4 6 0 -2.636923 -1.596711 0.565983 5 6 0 -1.300434 -1.644486 0.991619 6 6 0 -0.477593 -0.535882 0.864746 7 6 0 -0.961322 0.667905 0.309234 8 6 0 -2.302714 0.714300 -0.101873 9 8 0 -2.815803 1.856086 -0.637716 10 1 0 -3.756149 1.682190 -0.822318 11 6 0 -0.172285 1.918726 0.227555 12 7 0 1.091253 2.117448 0.185656 13 6 0 2.060170 1.108408 0.039762 14 6 0 2.131578 0.308584 -1.112957 15 6 0 3.169902 -0.606422 -1.272005 16 6 0 4.164028 -0.764993 -0.297759 17 6 0 4.086720 0.042162 0.845701 18 6 0 3.068745 0.978731 1.008215 19 1 0 3.034692 1.612682 1.889630 20 1 0 4.846030 -0.053822 1.619357 21 6 0 5.300912 -1.741898 -0.490072 22 1 0 5.645549 -2.150593 0.466437 23 1 0 5.004061 -2.582312 -1.127181 24 1 0 6.167450 -1.264159 -0.967668 25 1 0 3.205190 -1.214015 -2.174231 26 1 0 1.371894 0.416333 -1.881635 27 1 0 -0.783857 2.823684 0.229547 28 1 0 0.547712 -0.583343 1.209453 29 1 0 -0.913451 -2.560646 1.427134 30 1 0 -3.270433 -2.471355 0.665251 31 1 0 -6.287939 -0.891432 -0.727207 32 1 0 -5.025887 -2.142374 -0.911882 33 1 0 -5.490161 -1.571083 0.720567 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9975823 0.1969565 0.1784680 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1214.9672269315 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.62D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93704/Gau-91857.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000206 -0.000011 0.000012 Ang= 0.02 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) = -785.799493288 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0095 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 -0.000009489 0.000022264 0.000006300 2 8 -0.000001178 -0.000051259 0.000003811 3 6 -0.000000284 0.000044386 -0.000013648 4 6 -0.000003328 -0.000019509 0.000006340 5 6 -0.000004317 0.000003341 0.000017378 6 6 0.000016077 0.000001550 0.000001231 7 6 0.000016289 0.000004074 -0.000058170 8 6 0.000027219 0.000009561 0.000005684 9 8 -0.000024743 -0.000009928 -0.000005884 10 1 -0.000011027 0.000001868 0.000003016 11 6 -0.000025827 -0.000012894 0.000060275 12 7 0.000005774 0.000024763 -0.000019222 13 6 0.000000398 -0.000023330 0.000006075 14 6 0.000003856 0.000014435 -0.000005083 15 6 -0.000012412 -0.000008035 0.000001185 16 6 0.000011368 -0.000004080 0.000008183 17 6 0.000001495 0.000017848 -0.000003199 18 6 -0.000016889 -0.000019355 -0.000006445 19 1 0.000002910 0.000002818 0.000002527 20 1 -0.000000548 -0.000004540 0.000000637 21 6 -0.000001428 -0.000001464 -0.000002277 22 1 0.000001253 -0.000000563 0.000000168 23 1 0.000000561 0.000000820 -0.000000506 24 1 -0.000000221 -0.000001676 -0.000000496 25 1 0.000000901 0.000000949 -0.000000813 26 1 -0.000000887 -0.000001965 -0.000000016 27 1 0.000020480 0.000007802 -0.000004771 28 1 -0.000003078 0.000006621 0.000005003 29 1 0.000001398 -0.000003214 -0.000004540 30 1 0.000004780 0.000003825 0.000003925 31 1 -0.000000957 0.000001614 -0.000002711 32 1 0.000006115 -0.000000641 -0.000000037 33 1 -0.000004260 -0.000006088 -0.000003921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060275 RMS 0.000014387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037022 RMS 0.000007884 Search for a local minimum. Step number 17 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -3.49D-07 DEPred=-3.02D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 3.13D-02 DXMaxT set to 9.46D-01 ITU= 0 0 1 1 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00009 0.00384 0.00801 0.01289 0.01487 Eigenvalues --- 0.01666 0.01840 0.02012 0.02029 0.02063 Eigenvalues --- 0.02079 0.02093 0.02102 0.02114 0.02123 Eigenvalues --- 0.02130 0.02137 0.02143 0.02157 0.02167 Eigenvalues --- 0.02217 0.02248 0.02317 0.02548 0.03898 Eigenvalues --- 0.05534 0.07032 0.07062 0.10101 0.10654 Eigenvalues --- 0.15738 0.15917 0.15982 0.15996 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16003 0.16004 Eigenvalues --- 0.16023 0.16057 0.16138 0.16479 0.16725 Eigenvalues --- 0.19768 0.21697 0.22137 0.22366 0.22539 Eigenvalues --- 0.23057 0.23906 0.24089 0.24931 0.24975 Eigenvalues --- 0.25048 0.25800 0.26766 0.31226 0.32839 Eigenvalues --- 0.33843 0.33962 0.33968 0.34071 0.34204 Eigenvalues --- 0.34667 0.34689 0.35001 0.35007 0.35228 Eigenvalues --- 0.35298 0.35322 0.35418 0.35509 0.39323 Eigenvalues --- 0.40406 0.41220 0.41748 0.42477 0.42544 Eigenvalues --- 0.43037 0.45006 0.45272 0.45641 0.46294 Eigenvalues --- 0.46624 0.46810 0.47155 0.47756 0.50027 Eigenvalues --- 0.52727 0.54077 0.77085 Eigenvalue 1 is 8.82D-05 Eigenvector: D62 D60 D61 D65 D63 1 -0.41464 -0.41160 -0.40895 -0.40716 -0.40412 D64 D5 D4 D55 D59 1 -0.40147 0.01224 0.01144 0.01024 -0.01000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.11877000D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.24104 -0.03945 -0.43945 0.23786 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00101652 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000151 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 2.68341 -0.00000 -0.00001 -0.00000 -0.00001 2.68340 R2 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R3 2.07374 0.00000 0.00000 -0.00000 0.00000 2.07374 R4 2.07380 0.00000 0.00001 0.00000 0.00001 2.07380 R5 2.59936 0.00002 0.00007 -0.00001 0.00006 2.59942 R6 2.62386 -0.00000 -0.00010 0.00005 -0.00005 2.62381 R7 2.66567 -0.00000 0.00008 -0.00005 0.00003 2.66570 R8 2.65212 0.00001 0.00010 -0.00004 0.00006 2.65218 R9 2.04945 -0.00000 -0.00001 -0.00000 -0.00001 2.04944 R10 2.61996 -0.00001 -0.00008 0.00003 -0.00005 2.61991 R11 2.05171 0.00000 -0.00001 0.00001 0.00000 2.05171 R12 2.66692 -0.00000 0.00007 -0.00004 0.00003 2.66695 R13 2.04608 0.00000 0.00001 -0.00000 0.00000 2.04609 R14 2.65269 0.00000 -0.00006 0.00003 -0.00003 2.65266 R15 2.79897 0.00004 -0.00004 0.00012 0.00008 2.79904 R16 2.57313 0.00003 -0.00009 0.00009 0.00001 2.57313 R17 1.84049 0.00000 0.00000 0.00000 0.00001 1.84049 R18 2.41839 -0.00002 0.00002 -0.00003 -0.00001 2.41837 R19 2.06402 -0.00002 -0.00003 -0.00003 -0.00005 2.06397 R20 2.65790 -0.00003 -0.00020 0.00006 -0.00014 2.65776 R21 2.65477 0.00001 0.00007 -0.00004 0.00003 2.65479 R22 2.65366 -0.00001 0.00002 -0.00002 0.00001 2.65367 R23 2.63252 -0.00001 -0.00003 0.00001 -0.00001 2.63251 R24 2.05242 0.00000 0.00000 0.00000 0.00000 2.05242 R25 2.64736 0.00001 0.00000 -0.00000 0.00000 2.64736 R26 2.05662 0.00000 -0.00000 0.00000 -0.00000 2.05661 R27 2.64897 -0.00001 0.00000 0.00000 0.00000 2.64898 R28 2.85582 -0.00000 -0.00001 -0.00000 -0.00001 2.85581 R29 2.63198 0.00001 -0.00002 0.00001 -0.00000 2.63197 R30 2.05651 0.00000 0.00000 0.00000 0.00000 2.05652 R31 2.05272 -0.00000 0.00001 -0.00001 0.00000 2.05272 R32 2.07071 0.00000 0.00003 -0.00000 0.00003 2.07074 R33 2.07037 0.00000 -0.00000 -0.00001 -0.00001 2.07036 R34 2.07631 -0.00000 -0.00002 0.00001 -0.00001 2.07630 A1 1.85191 0.00000 -0.00000 0.00001 0.00001 1.85192 A2 1.94052 -0.00000 -0.00000 -0.00000 -0.00001 1.94051 A3 1.94088 0.00001 0.00002 0.00002 0.00003 1.94092 A4 1.90991 0.00000 0.00002 -0.00000 0.00002 1.90993 A5 1.91106 -0.00001 -0.00003 -0.00002 -0.00005 1.91101 A6 1.90862 -0.00000 -0.00001 -0.00000 -0.00001 1.90861 A7 2.06234 0.00001 -0.00001 0.00002 0.00002 2.06236 A8 2.20507 0.00002 0.00003 0.00004 0.00008 2.20515 A9 1.97717 -0.00001 -0.00009 0.00001 -0.00007 1.97709 A10 2.10094 -0.00001 0.00006 -0.00006 -0.00000 2.10094 A11 2.08040 0.00001 -0.00002 0.00003 0.00001 2.08040 A12 2.10717 0.00000 -0.00003 0.00004 0.00001 2.10718 A13 2.09561 -0.00001 0.00005 -0.00007 -0.00002 2.09559 A14 2.10623 0.00000 -0.00001 0.00002 0.00001 2.10624 A15 2.08267 -0.00001 0.00003 -0.00005 -0.00002 2.08264 A16 2.09429 0.00000 -0.00002 0.00003 0.00001 2.09430 A17 2.11139 -0.00001 0.00001 -0.00005 -0.00004 2.11135 A18 2.09189 0.00001 0.00005 0.00002 0.00007 2.09197 A19 2.07977 0.00000 -0.00007 0.00004 -0.00003 2.07975 A20 2.06123 0.00001 0.00002 0.00003 0.00005 2.06128 A21 2.16452 -0.00001 -0.00005 -0.00000 -0.00005 2.16446 A22 2.05443 0.00000 0.00003 -0.00003 0.00000 2.05443 A23 2.10609 -0.00000 -0.00005 0.00003 -0.00002 2.10606 A24 2.07915 -0.00001 0.00000 -0.00004 -0.00003 2.07911 A25 2.09791 0.00002 0.00005 0.00001 0.00006 2.09797 A26 1.86365 0.00002 0.00006 0.00003 0.00010 1.86375 A27 2.29016 -0.00002 -0.00018 0.00003 -0.00015 2.29001 A28 1.98374 0.00001 0.00019 -0.00007 0.00012 1.98387 A29 2.00891 0.00001 -0.00002 0.00004 0.00002 2.00894 A30 2.17992 -0.00001 0.00029 -0.00016 0.00013 2.18005 A31 2.12772 0.00000 0.00004 -0.00001 0.00003 2.12775 A32 2.08230 -0.00000 0.00004 -0.00004 -0.00001 2.08229 A33 2.06781 0.00000 -0.00008 0.00005 -0.00003 2.06778 A34 2.10078 -0.00000 0.00004 -0.00003 0.00001 2.10079 A35 2.08139 -0.00000 -0.00004 0.00001 -0.00003 2.08136 A36 2.10099 0.00000 0.00000 0.00001 0.00002 2.10101 A37 2.12218 0.00000 0.00001 -0.00000 0.00001 2.12219 A38 2.07775 0.00000 -0.00002 0.00001 -0.00000 2.07775 A39 2.08325 -0.00000 0.00001 -0.00001 -0.00001 2.08325 A40 2.05214 -0.00000 -0.00003 0.00001 -0.00002 2.05212 A41 2.11591 -0.00000 0.00006 -0.00001 0.00005 2.11595 A42 2.11474 0.00000 -0.00002 -0.00001 -0.00003 2.11471 A43 2.12080 0.00000 0.00002 -0.00001 0.00001 2.12081 A44 2.08362 0.00000 0.00001 0.00002 0.00003 2.08365 A45 2.07867 -0.00000 -0.00003 -0.00001 -0.00004 2.07863 A46 2.10200 -0.00000 0.00004 -0.00003 0.00001 2.10201 A47 2.07510 0.00001 0.00000 0.00002 0.00003 2.07512 A48 2.10603 -0.00000 -0.00004 0.00000 -0.00004 2.10599 A49 1.94617 0.00000 0.00001 0.00001 0.00002 1.94620 A50 1.94554 0.00000 -0.00002 0.00000 -0.00002 1.94552 A51 1.94717 -0.00000 0.00003 -0.00003 0.00000 1.94717 A52 1.88255 -0.00000 -0.00006 0.00003 -0.00002 1.88253 A53 1.86874 0.00000 -0.00001 -0.00002 -0.00003 1.86871 A54 1.86968 0.00000 0.00005 -0.00001 0.00005 1.86972 D1 3.12926 0.00001 0.00072 0.00034 0.00106 3.13032 D2 -1.07878 0.00001 0.00074 0.00035 0.00109 -1.07769 D3 1.05253 0.00001 0.00074 0.00035 0.00109 1.05362 D4 0.02272 -0.00002 -0.00119 -0.00045 -0.00163 0.02109 D5 -3.11473 -0.00001 -0.00101 -0.00033 -0.00134 -3.11607 D6 -3.13549 0.00000 0.00015 0.00003 0.00018 -3.13530 D7 0.00336 0.00000 0.00020 0.00005 0.00025 0.00360 D8 0.00169 -0.00000 -0.00003 -0.00009 -0.00012 0.00157 D9 3.14054 -0.00000 0.00002 -0.00008 -0.00006 3.14048 D10 -3.13543 -0.00000 -0.00013 -0.00006 -0.00018 -3.13561 D11 -0.00319 -0.00001 -0.00023 -0.00007 -0.00030 -0.00350 D12 0.01003 0.00000 0.00003 0.00006 0.00009 0.01012 D13 -3.14092 -0.00000 -0.00007 0.00004 -0.00003 -3.14095 D14 -0.00818 0.00000 0.00005 0.00003 0.00008 -0.00810 D15 3.12967 0.00000 0.00008 -0.00002 0.00006 3.12973 D16 3.13614 -0.00000 0.00001 0.00001 0.00002 3.13616 D17 -0.00919 -0.00000 0.00004 -0.00004 -0.00000 -0.00920 D18 0.00303 0.00000 -0.00008 0.00007 -0.00001 0.00303 D19 3.12758 0.00000 -0.00008 0.00013 0.00005 3.12763 D20 -3.13480 0.00000 -0.00011 0.00013 0.00002 -3.13478 D21 -0.01025 0.00000 -0.00012 0.00019 0.00007 -0.01018 D22 0.00847 -0.00000 0.00008 -0.00011 -0.00003 0.00844 D23 3.06461 -0.00000 -0.00001 -0.00001 -0.00003 3.06458 D24 -3.11619 -0.00000 0.00008 -0.00017 -0.00009 -3.11628 D25 -0.06005 -0.00000 -0.00001 -0.00007 -0.00008 -0.06013 D26 -0.01491 0.00000 -0.00006 0.00004 -0.00001 -0.01492 D27 3.13614 0.00000 0.00005 0.00006 0.00011 3.13625 D28 -3.07651 -0.00000 0.00003 -0.00005 -0.00001 -3.07652 D29 0.07454 0.00000 0.00014 -0.00003 0.00011 0.07465 D30 0.44897 -0.00001 -0.00003 0.00002 -0.00001 0.44896 D31 -2.66164 0.00000 0.00020 -0.00002 0.00018 -2.66147 D32 -2.77777 -0.00000 -0.00012 0.00012 -0.00000 -2.77777 D33 0.39480 0.00000 0.00011 0.00007 0.00019 0.39499 D34 0.04266 -0.00000 0.00042 -0.00036 0.00005 0.04272 D35 -3.10824 -0.00001 0.00031 -0.00038 -0.00007 -3.10831 D36 0.14855 -0.00000 0.00037 -0.00029 0.00008 0.14862 D37 -3.02438 -0.00001 0.00014 -0.00025 -0.00011 -3.02449 D38 1.10325 0.00000 -0.00031 0.00042 0.00010 1.10336 D39 -2.15115 0.00001 -0.00039 0.00048 0.00009 -2.15105 D40 3.04924 -0.00000 -0.00010 0.00005 -0.00005 3.04919 D41 -0.08532 -0.00000 0.00001 -0.00000 0.00001 -0.08531 D42 0.01955 -0.00000 -0.00003 -0.00000 -0.00004 0.01952 D43 -3.11501 -0.00000 0.00007 -0.00006 0.00002 -3.11499 D44 -3.07270 0.00000 0.00006 -0.00003 0.00003 -3.07268 D45 0.08070 -0.00000 0.00003 -0.00005 -0.00002 0.08067 D46 -0.04004 0.00000 -0.00000 0.00002 0.00002 -0.04002 D47 3.11336 -0.00000 -0.00004 0.00000 -0.00003 3.11333 D48 0.00563 0.00000 0.00007 -0.00002 0.00005 0.00568 D49 -3.13989 0.00000 0.00007 -0.00004 0.00003 -3.13987 D50 3.14011 0.00000 -0.00004 0.00004 -0.00000 3.14010 D51 -0.00541 -0.00000 -0.00004 0.00001 -0.00003 -0.00544 D52 -0.01036 -0.00000 -0.00006 0.00002 -0.00004 -0.01041 D53 -3.12170 -0.00000 -0.00023 0.00009 -0.00014 -3.12185 D54 3.13517 0.00000 -0.00007 0.00005 -0.00002 3.13515 D55 0.02383 -0.00000 -0.00024 0.00012 -0.00012 0.02371 D56 -0.01049 0.00000 0.00003 -0.00000 0.00003 -0.01046 D57 -3.13727 -0.00000 0.00009 -0.00007 0.00002 -3.13725 D58 3.10087 0.00000 0.00020 -0.00007 0.00013 3.10100 D59 -0.02591 0.00000 0.00026 -0.00014 0.00012 -0.02579 D60 -2.60164 -0.00000 0.00346 -0.00008 0.00339 -2.59826 D61 -0.49651 0.00000 0.00338 -0.00002 0.00336 -0.49315 D62 1.59290 0.00000 0.00345 -0.00005 0.00341 1.59630 D63 0.57129 -0.00000 0.00329 -0.00001 0.00328 0.57457 D64 2.67642 0.00000 0.00321 0.00005 0.00325 2.67968 D65 -1.51736 -0.00000 0.00328 0.00002 0.00330 -1.51405 D66 0.03617 -0.00000 0.00000 -0.00002 -0.00001 0.03615 D67 -3.11744 0.00000 0.00004 -0.00000 0.00004 -3.11741 D68 -3.12019 0.00000 -0.00006 0.00005 -0.00001 -3.12020 D69 0.00938 0.00000 -0.00002 0.00006 0.00004 0.00942 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.006898 0.001800 NO RMS Displacement 0.001017 0.001200 YES Predicted change in Energy=-5.514156D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011723 -0.798784 -0.068873 2 8 0 -0.026643 -0.639971 1.342135 3 6 0 1.106722 -0.155774 1.953019 4 6 0 2.283240 0.224780 1.321511 5 6 0 3.355472 0.693584 2.096288 6 6 0 3.244218 0.787096 3.475045 7 6 0 2.054673 0.411104 4.134849 8 6 0 0.990455 -0.070210 3.356243 9 8 0 -0.174717 -0.450901 3.949134 10 1 0 -0.757764 -0.776501 3.240181 11 6 0 1.893629 0.394179 5.607161 12 7 0 2.489511 1.053394 6.528093 13 6 0 3.376102 2.122656 6.307464 14 6 0 2.960359 3.318520 5.698620 15 6 0 3.835680 4.397244 5.594729 16 6 0 5.147554 4.327357 6.081238 17 6 0 5.550279 3.131748 6.692234 18 6 0 4.679396 2.053046 6.825664 19 1 0 4.999103 1.140962 7.321484 20 1 0 6.561917 3.046797 7.084262 21 6 0 6.082404 5.510992 5.986999 22 1 0 7.125022 5.191823 5.878251 23 1 0 5.835607 6.149816 5.131834 24 1 0 6.029758 6.139800 6.886463 25 1 0 3.490566 5.313967 5.120449 26 1 0 1.946818 3.394773 5.315842 27 1 0 1.153494 -0.327854 5.958985 28 1 0 4.084192 1.138288 4.061083 29 1 0 4.280298 0.981223 1.605631 30 1 0 2.379315 0.160420 0.243175 31 1 0 -0.990184 -1.199489 -0.338801 32 1 0 0.141020 0.163072 -0.574577 33 1 0 0.770782 -1.502071 -0.380933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419995 0.000000 3 C 2.398422 1.375552 0.000000 4 C 2.871882 2.466532 1.388458 0.000000 5 C 4.272363 3.712926 2.408072 1.403473 0.000000 6 C 5.067102 4.157447 2.788271 2.424332 1.386396 7 C 4.837882 3.638116 2.445474 2.828750 2.434668 8 C 3.642334 2.327176 1.410630 2.428672 2.786427 9 O 4.036331 2.618037 2.390327 3.660942 4.147905 10 H 3.392183 2.038567 2.349127 3.732501 4.515346 11 C 6.104989 4.790341 3.778151 4.306657 3.814821 12 N 7.294292 6.007719 4.930061 5.276139 4.529928 13 C 7.789085 6.623087 5.413180 5.445733 4.447098 14 C 7.684363 6.600818 5.434723 5.402666 4.474729 15 C 8.595208 7.640395 6.437331 6.170893 5.117303 16 C 9.524669 8.596846 7.312248 6.905825 5.682929 17 C 9.596745 8.599505 7.281013 6.925942 5.646640 18 C 8.813296 7.711566 6.433161 6.275334 5.095872 19 H 9.137197 8.011396 6.756668 6.649434 5.495848 20 H 10.448377 9.485431 8.145260 7.712337 6.379560 21 C 10.659514 9.835119 8.552346 8.009023 6.766181 22 H 11.053903 10.282630 8.956794 8.299292 6.981898 23 H 10.465260 9.738018 8.498686 7.889482 6.718338 24 H 11.533436 10.648233 9.391986 8.943855 7.730385 25 H 8.749904 7.880089 6.755249 6.464472 5.523743 26 H 7.100490 5.997004 4.961927 5.110452 4.432410 27 H 6.157482 4.775505 4.009934 4.804987 4.562069 28 H 6.130685 5.239642 3.870898 3.403406 2.142245 29 H 4.939011 4.609494 3.388956 2.154337 1.085717 30 H 2.595093 2.763507 2.154771 1.084519 2.161290 31 H 1.091243 2.016685 3.277011 3.937066 5.328988 32 H 1.097376 2.084892 2.724516 2.861480 4.212798 33 H 1.097410 2.085201 2.715272 2.857946 4.199779 6 7 8 9 10 6 C 0.000000 7 C 1.411287 0.000000 8 C 2.414236 1.403727 0.000000 9 O 3.666949 2.397440 1.361642 0.000000 10 H 4.303006 3.181294 1.889070 0.973947 0.000000 11 C 2.554290 1.481191 2.469416 2.782314 3.742054 12 N 3.156200 2.515798 3.683788 4.001506 4.970280 13 C 3.134280 3.065264 4.382885 4.979280 5.907807 14 C 3.381267 3.423261 4.566261 5.205567 6.052896 15 C 4.228008 4.603537 5.750154 6.503520 7.308301 16 C 4.790446 5.356434 6.636691 7.463523 8.306247 17 C 4.600610 5.114820 6.494102 7.289413 8.184283 18 C 3.858628 4.101906 5.491210 6.173054 7.101038 19 H 4.242633 4.399660 5.767090 6.377710 7.312675 20 H 5.398131 5.996763 7.392905 8.212500 9.108913 21 C 6.056434 6.757361 7.999915 8.879674 9.688419 22 H 6.343315 7.183534 8.466547 9.425922 10.233211 23 H 6.182152 6.944225 8.081890 9.005122 9.748064 24 H 6.931698 7.496042 8.741925 9.516341 10.353794 25 H 4.822925 5.203005 6.192927 6.931088 7.660125 26 H 3.445542 3.210710 4.093991 4.599783 5.387269 27 H 3.432812 2.164637 2.620540 2.412217 3.353519 28 H 1.082742 2.157124 3.395360 4.547126 5.271131 29 H 2.146126 3.416926 3.872108 5.233559 5.580628 30 H 3.403787 3.913229 3.416623 4.542127 4.438595 31 H 6.035073 5.646123 4.341838 4.428517 3.611378 32 H 5.139912 5.089429 4.028313 4.576092 4.030259 33 H 5.121205 5.069605 4.008112 4.555041 3.996919 11 12 13 14 15 11 C 0.000000 12 N 1.279749 0.000000 13 C 2.382390 1.406429 0.000000 14 C 3.114168 2.457746 1.404857 0.000000 15 C 4.449297 3.723529 2.427540 1.393064 0.000000 16 C 5.126662 4.240720 2.837239 2.438846 1.400924 17 C 4.694972 3.703349 2.427625 2.780259 2.397050 18 C 3.463681 2.425582 1.404263 2.413864 2.778907 19 H 3.624991 2.633474 2.150836 3.395869 3.865050 20 H 5.568763 4.568092 3.406886 3.868469 3.387445 21 C 6.623586 5.750812 4.348286 3.825867 2.538125 22 H 7.103404 6.247947 4.863991 4.570115 3.395808 23 H 6.992316 6.254551 4.863053 4.074866 2.699164 24 H 7.194188 6.207519 4.849183 4.334952 3.085297 25 H 5.195326 4.597397 3.406842 2.144111 1.088313 26 H 3.015171 2.691862 2.155097 1.086093 2.156507 27 H 1.092205 2.004164 3.326623 4.077817 5.445489 28 H 2.782557 2.938767 2.552763 2.949227 3.610350 29 H 4.696068 5.238584 4.922162 4.894666 5.270654 30 H 5.391001 6.348996 6.451322 6.330331 6.979313 31 H 6.797840 8.021098 8.618233 8.512911 9.477298 32 H 6.429537 7.533659 7.852912 7.566937 8.345003 33 H 6.380738 7.564329 8.041205 8.061842 8.938906 16 17 18 19 20 16 C 0.000000 17 C 1.401779 0.000000 18 C 2.438408 1.392781 0.000000 19 H 3.422479 2.159394 1.086254 0.000000 20 H 2.155531 1.088262 2.144364 2.476059 0.000000 21 C 1.511230 2.537974 3.824811 4.695908 2.739740 22 H 2.167691 2.717773 4.090306 4.797075 2.524418 23 H 2.167058 3.409544 4.581420 5.530183 3.737409 24 H 2.170627 3.052212 4.304501 5.122487 3.144675 25 H 2.154558 3.387477 3.867128 4.953202 4.292996 26 H 3.420563 3.866337 3.398054 4.291702 4.954546 27 H 6.135018 5.642536 4.341866 4.336189 6.473450 28 H 3.921980 3.611960 2.972198 3.386338 4.349844 29 H 5.655069 5.666669 5.343859 5.763087 6.283930 30 H 7.688270 7.776514 7.225066 7.610993 8.522078 31 H 10.461107 10.534360 9.698077 10.001462 11.409077 32 H 9.311634 9.533083 8.884393 9.322287 10.402000 33 H 9.741560 9.713164 8.935947 9.175595 10.486113 21 22 23 24 25 21 C 0.000000 22 H 1.095786 0.000000 23 H 1.095587 1.771293 0.000000 24 H 1.098730 1.764867 1.765366 0.000000 25 H 2.739954 3.714626 2.489576 3.201297 0.000000 26 H 4.693815 5.509944 4.769360 5.164535 2.470757 27 H 7.641142 8.132189 8.035332 8.152834 6.164024 28 H 5.179049 5.383298 5.415660 6.064909 4.348672 29 H 6.554600 6.639043 6.447282 7.586746 5.634740 30 H 8.679459 8.921369 8.468637 9.654636 7.182042 31 H 11.621867 12.056416 11.425041 12.463916 9.607583 32 H 10.341884 10.756561 10.041541 11.227896 8.377620 33 H 10.860337 11.151769 10.704878 11.784314 9.171739 26 27 28 29 30 26 H 0.000000 27 H 3.860174 0.000000 28 H 3.351792 3.786898 0.000000 29 H 5.003600 5.517452 2.468273 0.000000 30 H 6.031588 5.866135 4.294095 2.478657 0.000000 31 H 7.855458 6.709487 7.111503 6.026135 3.679887 32 H 6.957143 6.629748 6.163521 4.749347 2.383000 33 H 7.603643 6.459088 6.138540 4.736019 2.395989 31 32 33 31 H 0.000000 32 H 1.786557 0.000000 33 H 1.787270 1.790754 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 -5.347096 -1.272607 -0.326578 2 8 0 -4.413716 -0.207719 -0.432411 3 6 0 -3.133031 -0.419231 0.022838 4 6 0 -2.636879 -1.596581 0.566436 5 6 0 -1.300328 -1.644289 0.991985 6 6 0 -0.477520 -0.535712 0.864950 7 6 0 -0.961354 0.668004 0.309338 8 6 0 -2.302747 0.714344 -0.101717 9 8 0 -2.815906 1.856003 -0.637769 10 1 0 -3.756254 1.682105 -0.822369 11 6 0 -0.172311 1.918860 0.227518 12 7 0 1.091247 2.117400 0.185563 13 6 0 2.060098 1.108400 0.039660 14 6 0 2.131577 0.308616 -1.113101 15 6 0 3.169921 -0.606353 -1.272158 16 6 0 4.163994 -0.764999 -0.297869 17 6 0 4.086619 0.042103 0.845627 18 6 0 3.068633 0.978655 1.008152 19 1 0 3.034593 1.612564 1.889598 20 1 0 4.845878 -0.053891 1.619336 21 6 0 5.300824 -1.741983 -0.490059 22 1 0 5.643114 -2.153267 0.466199 23 1 0 5.004973 -2.580649 -1.129921 24 1 0 6.168682 -1.263483 -0.964471 25 1 0 3.205262 -1.213884 -2.174424 26 1 0 1.371934 0.416431 -1.881812 27 1 0 -0.783754 2.823870 0.229631 28 1 0 0.547836 -0.583074 1.209525 29 1 0 -0.913324 -2.560404 1.427580 30 1 0 -3.270351 -2.471229 0.665866 31 1 0 -6.287466 -0.892044 -0.728681 32 1 0 -5.024651 -2.142283 -0.913032 33 1 0 -5.490628 -1.572189 0.719346 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9975155 0.1969599 0.1784728 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1214.9685348761 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.62D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93704/Gau-91857.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000006 0.000004 -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) = -785.799493373 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0095 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 -0.000004780 0.000019305 0.000001230 2 8 0.000014810 -0.000028044 0.000002598 3 6 -0.000024295 0.000008529 0.000003358 4 6 0.000013222 -0.000003800 0.000004573 5 6 -0.000010342 -0.000000415 -0.000008857 6 6 -0.000002339 -0.000002477 0.000016939 7 6 0.000003406 -0.000002113 -0.000025209 8 6 0.000015513 0.000014487 -0.000018043 9 8 -0.000016824 -0.000011806 0.000012418 10 1 0.000001762 0.000006682 -0.000000800 11 6 0.000015786 0.000008047 0.000029180 12 7 -0.000025893 -0.000005730 0.000003310 13 6 0.000014878 0.000015030 -0.000008724 14 6 -0.000005156 -0.000008662 0.000004953 15 6 0.000001758 0.000000627 0.000000387 16 6 0.000001142 -0.000003777 -0.000001836 17 6 0.000002446 0.000007188 -0.000000104 18 6 -0.000005101 -0.000010699 0.000000059 19 1 -0.000000196 0.000001782 0.000000490 20 1 0.000000167 -0.000002254 -0.000000856 21 6 0.000001019 0.000000150 -0.000003743 22 1 -0.000000488 -0.000000389 0.000002032 23 1 -0.000000067 -0.000000915 0.000001500 24 1 0.000000450 0.000001089 0.000001707 25 1 0.000001871 0.000000368 -0.000000980 26 1 -0.000000215 -0.000000477 -0.000000907 27 1 0.000001964 -0.000000034 -0.000007234 28 1 -0.000001530 0.000002986 -0.000001004 29 1 0.000000593 -0.000003143 -0.000004555 30 1 0.000005073 0.000001641 -0.000000506 31 1 -0.000000773 0.000001712 -0.000000935 32 1 0.000004748 -0.000000750 -0.000000005 33 1 -0.000002608 -0.000004138 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029180 RMS 0.000008878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019250 RMS 0.000004352 Search for a local minimum. Step number 18 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -8.48D-08 DEPred=-5.51D-08 R= 1.54D+00 Trust test= 1.54D+00 RLast= 8.67D-03 DXMaxT set to 9.46D-01 ITU= 0 0 0 1 1 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00010 0.00384 0.00487 0.00942 0.01491 Eigenvalues --- 0.01653 0.01769 0.02014 0.02029 0.02052 Eigenvalues --- 0.02074 0.02094 0.02100 0.02121 0.02123 Eigenvalues --- 0.02129 0.02137 0.02145 0.02156 0.02173 Eigenvalues --- 0.02212 0.02271 0.02273 0.02578 0.03940 Eigenvalues --- 0.05512 0.07034 0.07062 0.10101 0.10647 Eigenvalues --- 0.15874 0.15971 0.15983 0.15995 0.15998 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16005 Eigenvalues --- 0.16047 0.16064 0.16136 0.16669 0.16910 Eigenvalues --- 0.19996 0.21756 0.22266 0.22426 0.23037 Eigenvalues --- 0.23823 0.23974 0.24426 0.24934 0.25033 Eigenvalues --- 0.25084 0.25936 0.28923 0.31248 0.32432 Eigenvalues --- 0.33859 0.33962 0.33966 0.34073 0.34210 Eigenvalues --- 0.34661 0.34668 0.35001 0.35009 0.35203 Eigenvalues --- 0.35301 0.35328 0.35362 0.35522 0.39460 Eigenvalues --- 0.41188 0.41466 0.41833 0.42522 0.43034 Eigenvalues --- 0.44049 0.45137 0.45268 0.45577 0.46330 Eigenvalues --- 0.46654 0.46966 0.47239 0.48551 0.51636 Eigenvalues --- 0.52896 0.53795 0.77386 Eigenvalue 1 is 9.65D-05 Eigenvector: D62 D60 D61 D65 D63 1 0.41453 0.41140 0.40893 0.40717 0.40404 D64 D5 D4 D55 D59 1 0.40157 -0.01329 -0.01283 -0.00983 0.00951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-9.20029896D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.90597 -0.51714 -0.55948 0.17065 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00065312 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68340 -0.00000 -0.00002 0.00001 -0.00001 2.68339 R2 2.06215 0.00000 0.00000 -0.00000 0.00000 2.06215 R3 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 R4 2.07380 0.00000 0.00001 -0.00000 0.00001 2.07381 R5 2.59942 -0.00001 0.00008 -0.00005 0.00003 2.59945 R6 2.62381 0.00001 -0.00011 0.00008 -0.00004 2.62377 R7 2.66570 -0.00000 0.00008 -0.00005 0.00003 2.66573 R8 2.65218 -0.00001 0.00010 -0.00007 0.00003 2.65221 R9 2.04944 0.00000 -0.00000 0.00000 -0.00000 2.04944 R10 2.61991 0.00001 -0.00008 0.00005 -0.00003 2.61988 R11 2.05171 0.00000 -0.00000 0.00001 0.00000 2.05171 R12 2.66695 -0.00001 0.00005 -0.00004 0.00001 2.66696 R13 2.04609 -0.00000 -0.00000 0.00000 -0.00000 2.04608 R14 2.65266 0.00000 -0.00007 0.00004 -0.00003 2.65263 R15 2.79904 0.00002 0.00007 0.00001 0.00008 2.79913 R16 2.57313 0.00002 -0.00005 0.00007 0.00001 2.57315 R17 1.84049 -0.00000 -0.00001 0.00000 -0.00000 1.84049 R18 2.41837 -0.00001 0.00001 -0.00003 -0.00002 2.41836 R19 2.06397 -0.00000 -0.00007 0.00003 -0.00004 2.06392 R20 2.65776 0.00001 -0.00021 0.00012 -0.00010 2.65767 R21 2.65479 -0.00001 0.00007 -0.00005 0.00002 2.65482 R22 2.65367 -0.00000 0.00000 -0.00001 -0.00001 2.65366 R23 2.63251 0.00000 -0.00005 0.00003 -0.00002 2.63249 R24 2.05242 0.00000 0.00000 -0.00000 0.00000 2.05242 R25 2.64736 0.00000 0.00004 -0.00002 0.00001 2.64738 R26 2.05661 0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.64898 -0.00000 -0.00003 0.00002 -0.00001 2.64896 R28 2.85581 0.00000 -0.00001 0.00000 -0.00001 2.85580 R29 2.63197 0.00000 0.00002 -0.00001 0.00002 2.63199 R30 2.05652 0.00000 0.00001 -0.00000 0.00000 2.05652 R31 2.05272 -0.00000 0.00001 -0.00001 -0.00000 2.05272 R32 2.07074 -0.00000 0.00001 -0.00000 0.00000 2.07074 R33 2.07036 -0.00000 -0.00000 -0.00000 -0.00001 2.07035 R34 2.07630 0.00000 -0.00000 0.00001 0.00000 2.07630 A1 1.85192 0.00000 0.00002 -0.00001 0.00001 1.85193 A2 1.94051 0.00000 0.00001 -0.00000 0.00000 1.94051 A3 1.94092 0.00000 0.00003 -0.00000 0.00002 1.94094 A4 1.90993 0.00000 0.00003 0.00000 0.00003 1.90996 A5 1.91101 -0.00000 -0.00005 0.00000 -0.00005 1.91096 A6 1.90861 -0.00000 -0.00002 0.00001 -0.00001 1.90860 A7 2.06236 -0.00001 -0.00005 0.00003 -0.00002 2.06234 A8 2.20515 -0.00000 0.00003 -0.00000 0.00003 2.20518 A9 1.97709 0.00001 -0.00005 0.00003 -0.00002 1.97707 A10 2.10094 -0.00001 0.00001 -0.00003 -0.00001 2.10092 A11 2.08040 0.00000 -0.00001 0.00002 0.00001 2.08041 A12 2.10718 0.00000 -0.00001 0.00004 0.00003 2.10721 A13 2.09559 -0.00001 0.00002 -0.00005 -0.00003 2.09556 A14 2.10624 0.00000 0.00003 -0.00001 0.00002 2.10626 A15 2.08264 -0.00001 -0.00002 -0.00002 -0.00004 2.08260 A16 2.09430 0.00000 -0.00000 0.00002 0.00002 2.09432 A17 2.11135 -0.00000 -0.00004 0.00000 -0.00004 2.11131 A18 2.09197 0.00000 0.00010 -0.00004 0.00005 2.09202 A19 2.07975 0.00000 -0.00005 0.00004 -0.00001 2.07973 A20 2.06128 0.00000 0.00004 -0.00001 0.00004 2.06131 A21 2.16446 -0.00000 -0.00002 0.00001 -0.00001 2.16445 A22 2.05443 -0.00000 -0.00004 0.00001 -0.00002 2.05441 A23 2.10606 0.00000 -0.00003 0.00002 -0.00001 2.10605 A24 2.07911 0.00000 -0.00000 -0.00001 -0.00001 2.07910 A25 2.09797 -0.00000 0.00003 -0.00001 0.00002 2.09799 A26 1.86375 -0.00001 0.00000 0.00001 0.00002 1.86376 A27 2.29001 0.00001 -0.00017 0.00009 -0.00008 2.28993 A28 1.98387 -0.00001 0.00017 -0.00012 0.00005 1.98391 A29 2.00894 0.00000 -0.00001 0.00004 0.00003 2.00897 A30 2.18005 -0.00002 0.00032 -0.00022 0.00010 2.18015 A31 2.12775 -0.00000 0.00000 -0.00001 -0.00001 2.12774 A32 2.08229 -0.00000 0.00006 -0.00004 0.00002 2.08232 A33 2.06778 0.00001 -0.00006 0.00005 -0.00001 2.06777 A34 2.10079 -0.00000 0.00003 -0.00002 0.00001 2.10080 A35 2.08136 0.00000 -0.00006 0.00003 -0.00003 2.08133 A36 2.10101 0.00000 0.00003 -0.00001 0.00002 2.10103 A37 2.12219 0.00000 0.00002 -0.00001 0.00001 2.12220 A38 2.07775 0.00000 -0.00002 0.00002 0.00000 2.07775 A39 2.08325 -0.00000 -0.00000 -0.00001 -0.00001 2.08324 A40 2.05212 0.00000 -0.00003 0.00002 -0.00001 2.05210 A41 2.11595 -0.00000 0.00002 -0.00001 0.00001 2.11596 A42 2.11471 0.00000 0.00001 -0.00001 0.00000 2.11471 A43 2.12081 -0.00000 0.00002 -0.00001 0.00001 2.12082 A44 2.08365 0.00000 0.00002 -0.00000 0.00002 2.08367 A45 2.07863 -0.00000 -0.00005 0.00001 -0.00004 2.07860 A46 2.10201 -0.00000 0.00002 -0.00003 -0.00000 2.10201 A47 2.07512 0.00000 0.00004 -0.00001 0.00004 2.07516 A48 2.10599 0.00000 -0.00007 0.00003 -0.00003 2.10596 A49 1.94620 0.00000 0.00000 0.00001 0.00001 1.94621 A50 1.94552 -0.00000 -0.00001 0.00001 -0.00000 1.94552 A51 1.94717 -0.00000 0.00003 -0.00003 -0.00000 1.94717 A52 1.88253 0.00000 -0.00002 0.00003 0.00001 1.88253 A53 1.86871 -0.00000 -0.00001 -0.00001 -0.00002 1.86870 A54 1.86972 -0.00000 0.00001 -0.00000 0.00001 1.86973 D1 3.13032 0.00001 0.00125 0.00010 0.00136 3.13167 D2 -1.07769 0.00001 0.00130 0.00010 0.00140 -1.07629 D3 1.05362 0.00001 0.00129 0.00011 0.00140 1.05502 D4 0.02109 -0.00001 -0.00197 -0.00005 -0.00202 0.01907 D5 -3.11607 -0.00001 -0.00171 -0.00012 -0.00183 -3.11790 D6 -3.13530 -0.00000 0.00015 -0.00005 0.00010 -3.13521 D7 0.00360 -0.00000 0.00027 -0.00010 0.00017 0.00377 D8 0.00157 -0.00000 -0.00012 0.00002 -0.00010 0.00147 D9 3.14048 -0.00000 -0.00000 -0.00003 -0.00003 3.14044 D10 -3.13561 -0.00000 -0.00013 0.00001 -0.00012 -3.13573 D11 -0.00350 0.00000 -0.00023 0.00006 -0.00017 -0.00367 D12 0.01012 0.00000 0.00011 -0.00005 0.00006 0.01017 D13 -3.14095 0.00000 0.00001 -0.00001 0.00000 -3.14095 D14 -0.00810 0.00000 0.00013 -0.00003 0.00010 -0.00800 D15 3.12973 -0.00000 0.00009 -0.00005 0.00005 3.12978 D16 3.13616 0.00000 0.00001 0.00002 0.00003 3.13619 D17 -0.00920 -0.00000 -0.00003 0.00000 -0.00002 -0.00922 D18 0.00303 0.00000 -0.00012 0.00008 -0.00004 0.00299 D19 3.12763 0.00000 -0.00003 0.00008 0.00005 3.12767 D20 -3.13478 0.00000 -0.00008 0.00009 0.00001 -3.13477 D21 -0.01018 0.00000 0.00001 0.00009 0.00010 -0.01008 D22 0.00844 -0.00000 0.00010 -0.00011 -0.00001 0.00843 D23 3.06458 0.00000 -0.00007 0.00010 0.00003 3.06462 D24 -3.11628 -0.00000 0.00001 -0.00010 -0.00010 -3.11637 D25 -0.06013 -0.00000 -0.00016 0.00010 -0.00006 -0.06019 D26 -0.01492 0.00000 -0.00009 0.00009 0.00000 -0.01492 D27 3.13625 0.00000 0.00001 0.00004 0.00005 3.13630 D28 -3.07652 -0.00000 0.00006 -0.00010 -0.00004 -3.07656 D29 0.07465 -0.00000 0.00016 -0.00015 0.00002 0.07466 D30 0.44896 -0.00000 0.00004 -0.00015 -0.00011 0.44885 D31 -2.66147 -0.00000 0.00026 -0.00029 -0.00003 -2.66150 D32 -2.77777 0.00000 -0.00012 0.00005 -0.00007 -2.77784 D33 0.39499 -0.00000 0.00010 -0.00009 0.00001 0.39500 D34 0.04272 -0.00000 0.00025 -0.00036 -0.00010 0.04261 D35 -3.10831 -0.00000 0.00015 -0.00031 -0.00015 -3.10846 D36 0.14862 -0.00001 0.00006 -0.00013 -0.00007 0.14855 D37 -3.02449 -0.00001 -0.00016 0.00001 -0.00015 -3.02465 D38 1.10336 0.00000 -0.00016 0.00046 0.00030 1.10366 D39 -2.15105 0.00000 -0.00013 0.00046 0.00033 -2.15072 D40 3.04919 0.00000 0.00001 -0.00001 0.00000 3.04920 D41 -0.08531 0.00000 0.00002 -0.00002 0.00000 -0.08531 D42 0.01952 -0.00000 -0.00003 -0.00001 -0.00003 0.01948 D43 -3.11499 -0.00000 -0.00002 -0.00002 -0.00003 -3.11503 D44 -3.07268 -0.00000 -0.00002 0.00001 -0.00001 -3.07268 D45 0.08067 -0.00000 -0.00005 0.00002 -0.00003 0.08065 D46 -0.04002 0.00000 0.00002 0.00001 0.00003 -0.03999 D47 3.11333 0.00000 -0.00001 0.00002 0.00001 3.11334 D48 0.00568 -0.00000 0.00002 -0.00000 0.00002 0.00570 D49 -3.13987 -0.00000 0.00001 -0.00001 -0.00000 -3.13987 D50 3.14010 0.00000 0.00001 0.00001 0.00002 3.14013 D51 -0.00544 0.00000 -0.00000 -0.00000 -0.00000 -0.00544 D52 -0.01041 0.00000 -0.00001 0.00001 0.00000 -0.01041 D53 -3.12185 0.00000 -0.00003 0.00006 0.00002 -3.12182 D54 3.13515 0.00000 0.00000 0.00002 0.00002 3.13517 D55 0.02371 0.00000 -0.00002 0.00007 0.00004 0.02375 D56 -0.01046 -0.00000 0.00000 -0.00001 -0.00001 -0.01047 D57 -3.13725 -0.00000 0.00001 -0.00004 -0.00003 -3.13728 D58 3.10100 -0.00000 0.00003 -0.00006 -0.00003 3.10097 D59 -0.02579 -0.00000 0.00004 -0.00008 -0.00005 -0.02584 D60 -2.59826 -0.00000 0.00092 -0.00007 0.00085 -2.59740 D61 -0.49315 0.00000 0.00089 -0.00002 0.00087 -0.49229 D62 1.59630 -0.00000 0.00091 -0.00004 0.00087 1.59717 D63 0.57457 -0.00000 0.00090 -0.00002 0.00088 0.57545 D64 2.67968 0.00000 0.00086 0.00002 0.00089 2.68057 D65 -1.51405 0.00000 0.00089 0.00001 0.00089 -1.51316 D66 0.03615 -0.00000 -0.00001 0.00000 -0.00001 0.03615 D67 -3.11741 0.00000 0.00003 -0.00001 0.00002 -3.11739 D68 -3.12020 0.00000 -0.00002 0.00003 0.00001 -3.12019 D69 0.00942 0.00000 0.00002 0.00002 0.00004 0.00946 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002673 0.001800 NO RMS Displacement 0.000653 0.001200 YES Predicted change in Energy=-4.528634D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011805 -0.798018 -0.068962 2 8 0 -0.026130 -0.641084 1.342255 3 6 0 1.107081 -0.156492 1.953151 4 6 0 2.283640 0.224025 1.321740 5 6 0 3.355716 0.693155 2.096567 6 6 0 3.244308 0.786912 3.475280 7 6 0 2.054710 0.410883 4.134985 8 6 0 0.990641 -0.070693 3.356361 9 8 0 -0.174588 -0.451366 3.949167 10 1 0 -0.757565 -0.777039 3.240192 11 6 0 1.893458 0.394235 5.607321 12 7 0 2.489243 1.053688 6.528133 13 6 0 3.375873 2.122840 6.307451 14 6 0 2.960177 3.318730 5.698598 15 6 0 3.835554 4.397389 5.594637 16 6 0 5.147466 4.327431 6.081056 17 6 0 5.550147 3.131805 6.692030 18 6 0 4.679201 2.053152 6.825544 19 1 0 4.998918 1.141074 7.321369 20 1 0 6.561809 3.046753 7.083976 21 6 0 6.082376 5.511010 5.986768 22 1 0 7.124883 5.191794 5.877079 23 1 0 5.835011 6.150325 5.132139 24 1 0 6.030473 6.139329 6.886620 25 1 0 3.490476 5.314124 5.120354 26 1 0 1.946615 3.395014 5.315880 27 1 0 1.153378 -0.327778 5.959228 28 1 0 4.084119 1.138387 4.061378 29 1 0 4.280552 0.980801 1.605930 30 1 0 2.379896 0.159471 0.243432 31 1 0 -0.990487 -1.198075 -0.339054 32 1 0 0.141071 0.164460 -0.573441 33 1 0 0.770339 -1.501155 -0.382282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419988 0.000000 3 C 2.398416 1.375569 0.000000 4 C 2.871879 2.466551 1.388440 0.000000 5 C 4.272389 3.712959 2.408075 1.403490 0.000000 6 C 5.067142 4.157492 2.788302 2.424348 1.386381 7 C 4.837881 3.638114 2.445468 2.828722 2.434633 8 C 3.642353 2.327186 1.410645 2.428660 2.786417 9 O 4.036338 2.618019 2.390337 3.660931 4.147903 10 H 3.392211 2.038540 2.349140 3.732495 4.515354 11 C 6.105054 4.790355 3.778181 4.306672 3.814832 12 N 7.294225 6.007719 4.930048 5.276092 4.529849 13 C 7.788865 6.623147 5.413197 5.445713 4.447016 14 C 7.684077 6.601204 5.435027 5.402943 4.474900 15 C 8.594811 7.640783 6.437610 6.171146 5.117430 16 C 9.524233 8.597004 7.312310 6.905832 5.682824 17 C 9.596344 8.599398 7.280845 6.925696 5.646311 18 C 8.812997 7.711389 6.432946 6.275052 5.095531 19 H 9.136981 8.011056 6.756319 6.649005 5.495390 20 H 10.447928 9.485170 8.144950 7.711932 6.379084 21 C 10.659022 9.835325 8.552439 8.009063 6.766097 22 H 11.052853 10.282222 8.956301 8.298643 6.981164 23 H 10.464998 9.738554 8.499131 7.890019 6.718803 24 H 11.533257 10.648775 9.392351 8.944130 7.730442 25 H 8.749471 7.880676 6.755693 6.464907 5.524020 26 H 7.100243 5.997625 4.962455 5.110960 4.432785 27 H 6.157747 4.775546 4.010005 4.805026 4.562099 28 H 6.130739 5.239685 3.870929 3.403439 2.142262 29 H 4.939006 4.609506 3.388940 2.154328 1.085720 30 H 2.595112 2.763560 2.154768 1.084518 2.161284 31 H 1.091244 2.016686 3.277024 3.937069 5.329022 32 H 1.097376 2.084886 2.723940 2.861095 4.212173 33 H 1.097414 2.085213 2.715835 2.858324 4.200460 6 7 8 9 10 6 C 0.000000 7 C 1.411294 0.000000 8 C 2.414258 1.403714 0.000000 9 O 3.666982 2.397451 1.361650 0.000000 10 H 4.303045 3.181305 1.889086 0.973946 0.000000 11 C 2.554328 1.481234 2.469424 2.782325 3.742073 12 N 3.156137 2.515786 3.683772 4.001531 4.970300 13 C 3.134199 3.065270 4.382904 4.979339 5.907850 14 C 3.381416 3.423498 4.566545 5.205851 6.053156 15 C 4.228094 4.603718 5.750405 6.503786 7.308547 16 C 4.790339 5.356461 6.636764 7.463652 8.306353 17 C 4.600314 5.114682 6.493979 7.289376 8.184221 18 C 3.858309 4.101721 5.491031 6.172959 7.100926 19 H 4.242227 4.399385 5.766798 6.377522 7.312473 20 H 5.397720 5.996524 7.392665 8.212363 9.108749 21 C 6.056344 6.757403 8.000013 8.879828 9.688552 22 H 6.342750 7.183221 8.466210 9.425730 10.232943 23 H 6.182485 6.944508 8.082225 9.005389 9.748328 24 H 6.931689 7.496217 8.742253 9.516757 10.354228 25 H 4.823122 5.203282 6.193310 6.931468 7.660491 26 H 3.445868 3.211112 4.094475 4.600223 5.387681 27 H 3.432859 2.164690 2.620590 2.412284 3.353609 28 H 1.082741 2.157123 3.395369 4.547141 5.271158 29 H 2.146128 3.416913 3.872100 5.233558 5.580630 30 H 3.403782 3.913200 3.416626 4.542134 4.438613 31 H 6.035131 5.646149 4.341884 4.428556 3.611444 32 H 5.139034 5.088420 4.027458 4.575245 4.029611 33 H 5.122164 5.070621 4.009016 4.555919 3.997643 11 12 13 14 15 11 C 0.000000 12 N 1.279739 0.000000 13 C 2.382396 1.406378 0.000000 14 C 3.114305 2.457707 1.404870 0.000000 15 C 4.449397 3.723479 2.427546 1.393053 0.000000 16 C 5.126697 4.240686 2.837255 2.438848 1.400932 17 C 4.694918 3.703318 2.427627 2.780250 2.397040 18 C 3.463587 2.425551 1.404258 2.413864 2.778906 19 H 3.624860 2.633502 2.150854 3.395886 3.865049 20 H 5.568650 4.568048 3.406875 3.868462 3.387450 21 C 6.623624 5.750774 4.348297 3.825867 2.538135 22 H 7.103319 6.247955 4.864028 4.570011 3.395665 23 H 6.992439 6.254492 4.863060 4.074736 2.698985 24 H 7.194275 6.207460 4.849177 4.335191 3.085651 25 H 5.195470 4.597349 3.406850 2.144103 1.088314 26 H 3.015367 2.691805 2.155092 1.086094 2.156513 27 H 1.092181 2.004155 3.326601 4.077926 5.445566 28 H 2.782570 2.938653 2.552568 2.949175 3.610229 29 H 4.696106 5.238529 4.922093 4.894817 5.270757 30 H 5.391015 6.348940 6.451288 6.330599 6.979561 31 H 6.797939 8.021048 8.617982 8.512492 9.476738 32 H 6.428490 7.532396 7.851489 7.565399 8.343386 33 H 6.381947 7.565428 8.042057 8.062493 8.939347 16 17 18 19 20 16 C 0.000000 17 C 1.401772 0.000000 18 C 2.438418 1.392790 0.000000 19 H 3.422472 2.159382 1.086254 0.000000 20 H 2.155540 1.088263 2.144351 2.476004 0.000000 21 C 1.511227 2.537968 3.824817 4.695890 2.739760 22 H 2.167697 2.717995 4.090479 4.797294 2.524847 23 H 2.167049 3.409673 4.581522 5.530314 3.737655 24 H 2.170624 3.051848 4.304243 5.122076 3.144088 25 H 2.154559 3.387466 3.867128 4.953203 4.293003 26 H 3.420576 3.866330 3.398045 4.291712 4.954540 27 H 6.135027 5.642454 4.341746 4.336028 6.473303 28 H 3.921709 3.611548 2.971789 3.385913 4.349357 29 H 5.654929 5.666313 5.343522 5.762637 6.283414 30 H 7.688249 7.776225 7.224751 7.610520 8.521610 31 H 10.460568 10.533940 9.697799 10.001334 11.408643 32 H 9.310029 9.531543 8.882948 9.320971 10.400459 33 H 9.741991 9.713742 8.936726 9.176519 10.486640 21 22 23 24 25 21 C 0.000000 22 H 1.095788 0.000000 23 H 1.095584 1.771296 0.000000 24 H 1.098732 1.764859 1.765369 0.000000 25 H 2.739961 3.714366 2.489220 3.201912 0.000000 26 H 4.693831 5.509793 4.769184 5.164918 2.470772 27 H 7.641153 8.132115 8.035396 8.152888 6.164154 28 H 5.178801 5.382669 5.415872 6.064627 4.348634 29 H 6.554472 6.638177 6.447827 7.586719 5.634987 30 H 8.679472 8.920603 8.469215 9.654913 7.182492 31 H 11.621241 12.055288 11.424550 12.463616 9.606919 32 H 10.340264 10.754392 10.040178 11.226603 8.375969 33 H 10.860617 11.151475 10.705367 11.784860 9.172032 26 27 28 29 30 26 H 0.000000 27 H 3.860351 0.000000 28 H 3.351874 3.786914 0.000000 29 H 5.003940 5.517499 2.468329 0.000000 30 H 6.032097 5.866181 4.294108 2.478603 0.000000 31 H 7.855018 6.709838 7.111574 6.026136 3.679905 32 H 6.955615 6.628939 6.162606 4.748828 2.383201 33 H 7.604285 6.460517 6.139580 4.736527 2.395803 31 32 33 31 H 0.000000 32 H 1.786578 0.000000 33 H 1.787242 1.790751 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 -5.346662 -1.273176 -0.327716 2 8 0 -4.413907 -0.207565 -0.431668 3 6 0 -3.133103 -0.419147 0.023267 4 6 0 -2.636888 -1.596436 0.566889 5 6 0 -1.300239 -1.644149 0.992185 6 6 0 -0.477433 -0.535607 0.864983 7 6 0 -0.961380 0.668082 0.309393 8 6 0 -2.302821 0.714430 -0.101459 9 8 0 -2.816056 1.856052 -0.637537 10 1 0 -3.756401 1.682114 -0.822109 11 6 0 -0.172319 1.918964 0.227352 12 7 0 1.091241 2.117397 0.185253 13 6 0 2.060063 1.108423 0.039465 14 6 0 2.131683 0.308666 -1.113322 15 6 0 3.170020 -0.606313 -1.272274 16 6 0 4.163959 -0.765038 -0.297850 17 6 0 4.086433 0.042008 0.845666 18 6 0 3.068448 0.978590 1.008096 19 1 0 3.034340 1.612448 1.889577 20 1 0 4.845551 -0.054038 1.619509 21 6 0 5.300808 -1.742016 -0.489936 22 1 0 5.642390 -2.154022 0.466267 23 1 0 5.005307 -2.580184 -1.130606 24 1 0 6.169059 -1.263275 -0.963390 25 1 0 3.205467 -1.213816 -2.174554 26 1 0 1.372129 0.416541 -1.882114 27 1 0 -0.783702 2.823988 0.229498 28 1 0 0.548006 -0.582953 1.209309 29 1 0 -0.913211 -2.560268 1.427757 30 1 0 -3.270328 -2.471086 0.666494 31 1 0 -6.286876 -0.892925 -0.730482 32 1 0 -5.022984 -2.142149 -0.914531 33 1 0 -5.491136 -1.573729 0.717805 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9974480 0.1969630 0.1784751 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1214.9685615352 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.62D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93704/Gau-91857.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000003 0.000005 -0.000008 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) = -785.799493431 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0095 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 -0.000003169 0.000010044 -0.000004601 2 8 0.000024048 -0.000007343 0.000004438 3 6 -0.000039035 -0.000013249 0.000018207 4 6 0.000025028 0.000011407 0.000002474 5 6 -0.000009457 -0.000005133 -0.000025799 6 6 -0.000016058 -0.000002000 0.000023586 7 6 -0.000002094 -0.000006069 0.000006753 8 6 0.000007913 0.000012458 -0.000032660 9 8 -0.000009232 -0.000010483 0.000014966 10 1 0.000003050 0.000007091 -0.000002074 11 6 0.000041049 0.000022350 -0.000003583 12 7 -0.000042573 -0.000029705 0.000021485 13 6 0.000023124 0.000040801 -0.000020890 14 6 -0.000009468 -0.000023664 0.000009107 15 6 0.000011834 0.000007869 -0.000000668 16 6 -0.000008499 -0.000001039 -0.000003875 17 6 0.000001812 -0.000004218 0.000002738 18 6 0.000005127 -0.000001964 0.000002983 19 1 -0.000002824 0.000000175 -0.000000757 20 1 0.000000114 0.000000583 -0.000000696 21 6 0.000002040 0.000001518 -0.000002375 22 1 -0.000000103 -0.000000456 0.000001349 23 1 0.000000479 -0.000001217 0.000000757 24 1 0.000000231 0.000000390 0.000000847 25 1 0.000001604 0.000000096 -0.000000127 26 1 0.000000591 0.000001577 -0.000000945 27 1 -0.000011373 -0.000005648 -0.000005405 28 1 0.000000959 -0.000000185 -0.000004524 29 1 0.000000382 -0.000002240 -0.000001975 30 1 0.000003885 -0.000000795 -0.000001326 31 1 -0.000000359 0.000001477 0.000000223 32 1 0.000002663 -0.000000622 0.000001065 33 1 -0.000001690 -0.000001805 0.000001304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042573 RMS 0.000012872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034106 RMS 0.000006103 Search for a local minimum. Step number 19 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -5.84D-08 DEPred=-4.53D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 4.28D-03 DXMaxT set to 9.46D-01 ITU= 0 0 0 0 1 1 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00010 0.00329 0.00385 0.00864 0.01490 Eigenvalues --- 0.01649 0.01744 0.02013 0.02030 0.02040 Eigenvalues --- 0.02073 0.02094 0.02099 0.02118 0.02123 Eigenvalues --- 0.02129 0.02136 0.02143 0.02155 0.02176 Eigenvalues --- 0.02199 0.02253 0.02293 0.02594 0.03952 Eigenvalues --- 0.05472 0.07031 0.07062 0.10101 0.10648 Eigenvalues --- 0.15894 0.15974 0.15990 0.15996 0.15998 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16012 Eigenvalues --- 0.16045 0.16096 0.16185 0.16623 0.16788 Eigenvalues --- 0.19620 0.21778 0.22285 0.22420 0.23002 Eigenvalues --- 0.23613 0.23953 0.24724 0.24947 0.24999 Eigenvalues --- 0.25495 0.25918 0.28533 0.31231 0.31981 Eigenvalues --- 0.33859 0.33962 0.33968 0.34074 0.34208 Eigenvalues --- 0.34668 0.34732 0.35001 0.35008 0.35231 Eigenvalues --- 0.35300 0.35325 0.35352 0.35561 0.39406 Eigenvalues --- 0.41237 0.41442 0.41829 0.42539 0.43010 Eigenvalues --- 0.44495 0.45082 0.45430 0.46090 0.46330 Eigenvalues --- 0.46667 0.47106 0.47452 0.48908 0.52500 Eigenvalues --- 0.52777 0.57067 0.77027 Eigenvalue 1 is 9.78D-05 Eigenvector: D62 D60 D61 D65 D63 1 0.41447 0.41127 0.40888 0.40740 0.40420 D64 D5 D4 D55 D59 1 0.40182 -0.01118 -0.01015 -0.00976 0.00934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.04345410D-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: 2.28180 -2.00000 0.71820 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00065205 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68339 0.00000 -0.00001 0.00001 -0.00000 2.68338 R2 2.06215 -0.00000 0.00000 -0.00000 0.00000 2.06215 R3 2.07374 -0.00000 -0.00000 -0.00000 -0.00000 2.07374 R4 2.07381 -0.00000 0.00001 -0.00000 0.00000 2.07382 R5 2.59945 -0.00002 -0.00000 -0.00002 -0.00002 2.59943 R6 2.62377 0.00002 -0.00001 0.00003 0.00002 2.62380 R7 2.66573 -0.00001 0.00001 -0.00003 -0.00002 2.66571 R8 2.65221 -0.00002 -0.00000 -0.00003 -0.00003 2.65218 R9 2.04944 0.00000 0.00000 -0.00000 0.00000 2.04944 R10 2.61988 0.00002 -0.00000 0.00002 0.00002 2.61990 R11 2.05171 0.00000 0.00000 0.00000 0.00000 2.05172 R12 2.66696 -0.00001 -0.00000 -0.00002 -0.00002 2.66694 R13 2.04608 -0.00000 -0.00001 -0.00000 -0.00001 2.04608 R14 2.65263 0.00001 -0.00001 0.00002 0.00001 2.65265 R15 2.79913 -0.00000 0.00005 -0.00001 0.00004 2.79917 R16 2.57315 0.00001 0.00001 0.00003 0.00004 2.57318 R17 1.84049 -0.00000 -0.00001 0.00000 -0.00000 1.84049 R18 2.41836 -0.00001 -0.00001 -0.00000 -0.00002 2.41834 R19 2.06392 0.00001 -0.00002 0.00002 0.00000 2.06392 R20 2.65767 0.00003 -0.00002 0.00007 0.00005 2.65771 R21 2.65482 -0.00002 0.00001 -0.00003 -0.00001 2.65480 R22 2.65366 0.00000 -0.00002 0.00000 -0.00001 2.65365 R23 2.63249 0.00001 -0.00002 0.00002 -0.00000 2.63249 R24 2.05242 -0.00000 0.00000 -0.00000 0.00000 2.05242 R25 2.64738 -0.00001 0.00002 -0.00001 0.00001 2.64739 R26 2.05662 -0.00000 0.00000 -0.00000 0.00000 2.05662 R27 2.64896 0.00000 -0.00002 0.00001 -0.00001 2.64895 R28 2.85580 0.00000 -0.00000 0.00000 0.00000 2.85581 R29 2.63199 -0.00000 0.00003 -0.00000 0.00002 2.63201 R30 2.05652 -0.00000 -0.00000 -0.00000 -0.00000 2.05652 R31 2.05272 -0.00000 -0.00000 -0.00000 -0.00000 2.05272 R32 2.07074 -0.00000 -0.00001 0.00000 -0.00001 2.07073 R33 2.07035 -0.00000 0.00000 0.00000 0.00000 2.07036 R34 2.07630 0.00000 0.00001 -0.00001 0.00001 2.07631 A1 1.85193 -0.00000 0.00000 0.00000 0.00000 1.85194 A2 1.94051 -0.00000 0.00001 -0.00001 -0.00001 1.94050 A3 1.94094 -0.00000 0.00000 0.00001 0.00001 1.94094 A4 1.90996 0.00000 0.00003 0.00001 0.00003 1.90999 A5 1.91096 0.00000 -0.00003 -0.00001 -0.00004 1.91092 A6 1.90860 0.00000 -0.00000 0.00000 0.00000 1.90860 A7 2.06234 -0.00000 -0.00004 0.00004 0.00000 2.06234 A8 2.20518 -0.00001 -0.00001 0.00001 0.00000 2.20518 A9 1.97707 0.00001 0.00003 -0.00000 0.00002 1.97709 A10 2.10092 -0.00000 -0.00001 -0.00001 -0.00002 2.10090 A11 2.08041 0.00000 0.00000 0.00001 0.00001 2.08042 A12 2.10721 0.00000 0.00003 0.00000 0.00003 2.10724 A13 2.09556 -0.00000 -0.00003 -0.00001 -0.00004 2.09552 A14 2.10626 -0.00000 0.00002 -0.00001 0.00001 2.10627 A15 2.08260 -0.00000 -0.00004 0.00001 -0.00003 2.08257 A16 2.09432 0.00000 0.00002 -0.00000 0.00002 2.09434 A17 2.11131 0.00000 -0.00002 0.00001 -0.00002 2.11130 A18 2.09202 -0.00001 0.00002 -0.00003 -0.00001 2.09201 A19 2.07973 0.00000 0.00001 0.00002 0.00003 2.07976 A20 2.06131 -0.00000 0.00001 -0.00001 0.00000 2.06132 A21 2.16445 0.00000 0.00002 0.00001 0.00003 2.16448 A22 2.05441 0.00000 -0.00003 0.00001 -0.00002 2.05438 A23 2.10605 0.00000 0.00000 0.00001 0.00002 2.10607 A24 2.07910 0.00000 0.00001 -0.00002 -0.00001 2.07909 A25 2.09799 -0.00001 -0.00001 0.00000 -0.00001 2.09799 A26 1.86376 -0.00001 -0.00005 0.00003 -0.00002 1.86375 A27 2.28993 0.00002 0.00001 0.00006 0.00007 2.29000 A28 1.98391 -0.00002 -0.00003 -0.00005 -0.00008 1.98384 A29 2.00897 -0.00000 0.00002 -0.00001 0.00001 2.00898 A30 2.18015 -0.00002 0.00003 -0.00007 -0.00005 2.18010 A31 2.12774 -0.00001 -0.00003 -0.00002 -0.00006 2.12768 A32 2.08232 -0.00000 0.00003 -0.00000 0.00003 2.08235 A33 2.06777 0.00001 0.00001 0.00002 0.00003 2.06780 A34 2.10080 -0.00000 -0.00000 -0.00001 -0.00001 2.10079 A35 2.08133 0.00000 -0.00002 0.00002 -0.00000 2.08133 A36 2.10103 0.00000 0.00002 -0.00001 0.00001 2.10105 A37 2.12220 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A38 2.07775 0.00000 0.00001 0.00000 0.00001 2.07776 A39 2.08324 -0.00000 -0.00001 0.00000 -0.00001 2.08323 A40 2.05210 0.00000 -0.00000 0.00001 0.00001 2.05211 A41 2.11596 -0.00000 -0.00002 -0.00000 -0.00003 2.11594 A42 2.11471 -0.00000 0.00002 -0.00000 0.00002 2.11474 A43 2.12082 -0.00000 0.00001 -0.00001 -0.00000 2.12082 A44 2.08367 0.00000 0.00001 -0.00001 0.00001 2.08368 A45 2.07860 0.00000 -0.00002 0.00001 -0.00000 2.07859 A46 2.10201 -0.00000 -0.00001 -0.00001 -0.00002 2.10199 A47 2.07516 -0.00000 0.00002 -0.00001 0.00002 2.07518 A48 2.10596 0.00000 -0.00002 0.00001 -0.00000 2.10595 A49 1.94621 0.00000 -0.00000 0.00000 -0.00000 1.94621 A50 1.94552 -0.00000 0.00001 0.00000 0.00001 1.94553 A51 1.94717 -0.00000 -0.00001 -0.00001 -0.00002 1.94715 A52 1.88253 0.00000 0.00002 -0.00001 0.00002 1.88255 A53 1.86870 -0.00000 0.00000 0.00001 0.00001 1.86870 A54 1.86973 0.00000 -0.00003 0.00001 -0.00002 1.86971 D1 3.13167 0.00000 0.00098 0.00027 0.00125 3.13292 D2 -1.07629 0.00000 0.00101 0.00028 0.00129 -1.07501 D3 1.05502 0.00000 0.00101 0.00028 0.00129 1.05631 D4 0.01907 -0.00001 -0.00142 -0.00038 -0.00179 0.01728 D5 -3.11790 -0.00001 -0.00138 -0.00035 -0.00173 -3.11963 D6 -3.13521 -0.00000 -0.00001 0.00007 0.00006 -3.13515 D7 0.00377 -0.00000 0.00004 -0.00002 0.00002 0.00379 D8 0.00147 0.00000 -0.00004 0.00004 -0.00001 0.00146 D9 3.14044 -0.00000 0.00000 -0.00005 -0.00005 3.14040 D10 -3.13573 0.00000 -0.00002 -0.00005 -0.00008 -3.13581 D11 -0.00367 0.00000 -0.00000 -0.00004 -0.00004 -0.00371 D12 0.01017 -0.00000 0.00001 -0.00003 -0.00002 0.01016 D13 -3.14095 0.00000 0.00003 -0.00001 0.00001 -3.14093 D14 -0.00800 -0.00000 0.00006 -0.00004 0.00002 -0.00798 D15 3.12978 -0.00000 0.00002 -0.00005 -0.00003 3.12975 D16 3.13619 0.00000 0.00002 0.00004 0.00006 3.13624 D17 -0.00922 0.00000 -0.00003 0.00004 0.00001 -0.00921 D18 0.00299 0.00000 -0.00005 0.00004 -0.00000 0.00298 D19 3.12767 0.00000 0.00002 0.00000 0.00003 3.12770 D20 -3.13477 0.00000 -0.00000 0.00004 0.00004 -3.13473 D21 -0.01008 0.00000 0.00007 0.00001 0.00007 -0.01001 D22 0.00843 -0.00000 0.00001 -0.00003 -0.00002 0.00841 D23 3.06462 0.00000 0.00006 0.00003 0.00009 3.06470 D24 -3.11637 -0.00000 -0.00006 0.00001 -0.00005 -3.11642 D25 -0.06019 0.00000 -0.00001 0.00007 0.00006 -0.06013 D26 -0.01492 0.00000 0.00001 0.00002 0.00003 -0.01489 D27 3.13630 -0.00000 -0.00001 0.00001 -0.00000 3.13630 D28 -3.07656 -0.00000 -0.00004 -0.00003 -0.00007 -3.07663 D29 0.07466 -0.00000 -0.00006 -0.00005 -0.00011 0.07456 D30 0.44885 0.00000 -0.00013 0.00002 -0.00011 0.44873 D31 -2.66150 -0.00000 -0.00017 -0.00008 -0.00025 -2.66175 D32 -2.77784 0.00000 -0.00009 0.00008 -0.00001 -2.77785 D33 0.39500 -0.00000 -0.00012 -0.00002 -0.00014 0.39486 D34 0.04261 -0.00001 -0.00017 -0.00020 -0.00038 0.04224 D35 -3.10846 -0.00000 -0.00015 -0.00019 -0.00034 -3.10880 D36 0.14855 -0.00001 -0.00015 -0.00014 -0.00028 0.14826 D37 -3.02465 0.00000 -0.00011 -0.00004 -0.00015 -3.02480 D38 1.10366 0.00000 0.00031 0.00017 0.00048 1.10413 D39 -2.15072 0.00000 0.00036 0.00015 0.00051 -2.15021 D40 3.04920 0.00000 0.00004 -0.00000 0.00003 3.04923 D41 -0.08531 0.00000 -0.00000 -0.00001 -0.00001 -0.08533 D42 0.01948 0.00000 -0.00002 0.00002 0.00000 0.01949 D43 -3.11503 -0.00000 -0.00006 0.00001 -0.00004 -3.11507 D44 -3.07268 -0.00000 -0.00003 0.00003 0.00000 -3.07268 D45 0.08065 -0.00000 -0.00002 0.00001 -0.00001 0.08064 D46 -0.03999 -0.00000 0.00002 0.00001 0.00002 -0.03997 D47 3.11334 -0.00000 0.00003 -0.00001 0.00002 3.11335 D48 0.00570 -0.00000 -0.00001 -0.00002 -0.00003 0.00567 D49 -3.13987 -0.00000 -0.00002 -0.00001 -0.00003 -3.13990 D50 3.14013 0.00000 0.00003 -0.00001 0.00002 3.14014 D51 -0.00544 0.00000 0.00002 -0.00001 0.00001 -0.00543 D52 -0.01041 0.00000 0.00003 -0.00000 0.00003 -0.01037 D53 -3.12182 0.00000 0.00013 -0.00008 0.00006 -3.12177 D54 3.13517 0.00000 0.00004 -0.00001 0.00004 3.13521 D55 0.02375 0.00000 0.00014 -0.00008 0.00006 0.02382 D56 -0.01047 -0.00000 -0.00003 0.00002 -0.00001 -0.01048 D57 -3.13728 -0.00000 -0.00005 0.00001 -0.00004 -3.13733 D58 3.10097 -0.00000 -0.00013 0.00010 -0.00003 3.10094 D59 -0.02584 -0.00000 -0.00015 0.00008 -0.00007 -0.02591 D60 -2.59740 -0.00000 -0.00134 0.00005 -0.00129 -2.59869 D61 -0.49229 -0.00000 -0.00130 0.00004 -0.00126 -0.49355 D62 1.59717 -0.00000 -0.00133 0.00004 -0.00129 1.59588 D63 0.57545 -0.00000 -0.00123 -0.00003 -0.00127 0.57418 D64 2.68057 0.00000 -0.00120 -0.00004 -0.00124 2.67933 D65 -1.51316 -0.00000 -0.00123 -0.00004 -0.00126 -1.51443 D66 0.03615 -0.00000 0.00000 -0.00003 -0.00002 0.03613 D67 -3.11739 -0.00000 -0.00001 -0.00001 -0.00002 -3.11740 D68 -3.12019 0.00000 0.00002 -0.00001 0.00002 -3.12017 D69 0.00946 -0.00000 0.00001 0.00001 0.00002 0.00948 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002555 0.001800 NO RMS Displacement 0.000652 0.001200 YES Predicted change in Energy=-2.248866D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011910 -0.797286 -0.069013 2 8 0 -0.025625 -0.642179 1.342410 3 6 0 1.107403 -0.157192 1.953306 4 6 0 2.283934 0.223502 1.321921 5 6 0 3.355846 0.692974 2.096739 6 6 0 3.244351 0.786892 3.475446 7 6 0 2.054805 0.410679 4.135121 8 6 0 0.990879 -0.071218 3.356488 9 8 0 -0.174314 -0.452083 3.949290 10 1 0 -0.757288 -0.777663 3.240273 11 6 0 1.893387 0.394271 5.607465 12 7 0 2.488914 1.053938 6.528278 13 6 0 3.375668 2.123003 6.307516 14 6 0 2.959992 3.318906 5.698693 15 6 0 3.835456 4.397480 5.594598 16 6 0 5.147417 4.327420 6.080882 17 6 0 5.550069 3.131775 6.691824 18 6 0 4.679045 2.053185 6.825447 19 1 0 4.998749 1.141084 7.321235 20 1 0 6.561778 3.046629 7.083628 21 6 0 6.082376 5.510954 5.986497 22 1 0 7.124987 5.191685 5.878001 23 1 0 5.835753 6.149610 5.131159 24 1 0 6.029632 6.139973 6.885814 25 1 0 3.490421 5.314231 5.120312 26 1 0 1.946397 3.395249 5.316070 27 1 0 1.153268 -0.327723 5.959329 28 1 0 4.084049 1.138663 4.061522 29 1 0 4.280647 0.980723 1.606091 30 1 0 2.380323 0.158794 0.243634 31 1 0 -0.990781 -1.196799 -0.339225 32 1 0 0.140988 0.165812 -0.572297 33 1 0 0.769939 -1.500200 -0.383571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419986 0.000000 3 C 2.398407 1.375558 0.000000 4 C 2.871864 2.466553 1.388453 0.000000 5 C 4.272369 3.712950 2.408081 1.403476 0.000000 6 C 5.067154 4.157503 2.788324 2.424352 1.386393 7 C 4.837895 3.638123 2.445478 2.828715 2.434624 8 C 3.642364 2.327185 1.410634 2.428645 2.786400 9 O 4.036372 2.618028 2.390337 3.660938 4.147907 10 H 3.392248 2.038522 2.349115 3.732484 4.515343 11 C 6.105110 4.790359 3.778195 4.306690 3.814866 12 N 7.294203 6.007741 4.930089 5.276154 4.529945 13 C 7.788703 6.623240 5.413266 5.445746 4.447023 14 C 7.683858 6.601614 5.435372 5.403214 4.475074 15 C 8.594434 7.641153 6.437881 6.171311 5.117460 16 C 9.523785 8.597116 7.312342 6.905751 5.682633 17 C 9.595939 8.599263 7.280668 6.925428 5.645986 18 C 8.812708 7.711200 6.432740 6.274799 5.095263 19 H 9.136725 8.010663 6.755942 6.648605 5.495024 20 H 10.447455 9.484871 8.144623 7.711502 6.378617 21 C 10.658490 9.835460 8.552477 8.008969 6.765878 22 H 11.053056 10.282840 8.956842 8.299187 6.981601 23 H 10.464048 9.738520 8.498929 7.889517 6.718074 24 H 11.532364 10.648618 9.392138 8.943813 7.730082 25 H 8.749060 7.881240 6.756121 6.465208 5.524139 26 H 7.100101 5.998306 4.963056 5.111471 4.433162 27 H 6.157844 4.775418 4.009913 4.804978 4.562102 28 H 6.130750 5.239693 3.870947 3.403432 2.142262 29 H 4.938960 4.609481 3.388936 2.154298 1.085722 30 H 2.595114 2.763594 2.154798 1.084519 2.161248 31 H 1.091245 2.016687 3.277020 3.937057 5.329009 32 H 1.097374 2.084877 2.723410 2.860700 4.211528 33 H 1.097416 2.085217 2.716348 2.858676 4.201055 6 7 8 9 10 6 C 0.000000 7 C 1.411285 0.000000 8 C 2.414258 1.403721 0.000000 9 O 3.666996 2.397471 1.361671 0.000000 10 H 4.303052 3.181317 1.889090 0.973944 0.000000 11 C 2.554361 1.481257 2.469433 2.782310 3.742073 12 N 3.156229 2.515837 3.683794 4.001508 4.970269 13 C 3.134175 3.065295 4.382965 4.979424 5.907890 14 C 3.381536 3.423727 4.566867 5.206212 6.053419 15 C 4.228068 4.603843 5.750653 6.504118 7.308779 16 C 4.790125 5.356407 6.636802 7.463790 8.306412 17 C 4.599989 5.114485 6.493831 7.289313 8.184110 18 C 3.858024 4.101501 5.490840 6.172823 7.100767 19 H 4.241869 4.399048 5.766447 6.377208 7.312168 20 H 5.397287 5.996226 7.392392 8.212186 9.108530 21 C 6.056115 6.757346 8.000058 8.879989 9.688626 22 H 6.343012 7.183480 8.466608 9.426125 10.233327 23 H 6.181868 6.944277 8.082138 9.005558 9.748372 24 H 6.931369 7.496024 8.742086 9.516687 10.354031 25 H 4.823167 5.203501 6.193694 6.931952 7.660859 26 H 3.446173 3.211550 4.095042 4.600812 5.388139 27 H 3.432881 2.164658 2.620486 2.412094 3.353497 28 H 1.082737 2.157129 3.395377 4.547166 5.271176 29 H 2.146152 3.416915 3.872085 5.233564 5.580615 30 H 3.403772 3.913193 3.416624 4.542161 4.438626 31 H 6.035155 5.646180 4.341913 4.428609 3.611509 32 H 5.138174 5.087479 4.026643 4.574490 4.028987 33 H 5.123038 5.071579 4.009844 4.556736 3.998341 11 12 13 14 15 11 C 0.000000 12 N 1.279730 0.000000 13 C 2.382381 1.406402 0.000000 14 C 3.114395 2.457683 1.404862 0.000000 15 C 4.449436 3.723467 2.427530 1.393052 0.000000 16 C 5.126645 4.240694 2.837237 2.438852 1.400936 17 C 4.694793 3.703353 2.427619 2.780257 2.397042 18 C 3.463432 2.425588 1.404251 2.413870 2.778912 19 H 3.624639 2.633561 2.150856 3.395892 3.865053 20 H 5.568477 4.568090 3.406866 3.868468 3.387453 21 C 6.623574 5.750781 4.348280 3.825858 2.538121 22 H 7.103380 6.247958 4.864020 4.570190 3.395893 23 H 6.992356 6.254530 4.863065 4.074921 2.699245 24 H 7.194149 6.207436 4.849124 4.334786 3.085114 25 H 5.195559 4.597334 3.406840 2.144108 1.088315 26 H 3.015557 2.691748 2.155084 1.086095 2.156522 27 H 1.092181 2.004156 3.326613 4.078001 5.445613 28 H 2.782635 2.938795 2.552493 2.949118 3.609987 29 H 4.696161 5.238663 4.922112 4.894959 5.270731 30 H 5.391034 6.349002 6.451317 6.330876 6.979734 31 H 6.798018 8.021016 8.617780 8.512148 9.476222 32 H 6.427485 7.531248 7.850196 7.564000 8.341864 33 H 6.383077 7.566515 8.042889 8.063129 8.939716 16 17 18 19 20 16 C 0.000000 17 C 1.401765 0.000000 18 C 2.438420 1.392801 0.000000 19 H 3.422471 2.159389 1.086252 0.000000 20 H 2.155537 1.088263 2.144358 2.476008 0.000000 21 C 1.511228 2.537977 3.824832 4.695905 2.739784 22 H 2.167694 2.717702 4.090289 4.796996 2.524283 23 H 2.167062 3.409490 4.581406 5.530130 3.737344 24 H 2.170615 3.052355 4.304598 5.122616 3.145009 25 H 2.154560 3.387464 3.867135 4.953208 4.293001 26 H 3.420586 3.866337 3.398046 4.291712 4.954547 27 H 6.135011 5.642387 4.341657 4.335886 6.473197 28 H 3.921319 3.611122 2.971473 3.385618 4.348862 29 H 5.654682 5.665963 5.343273 5.762313 6.282909 30 H 7.688154 7.775928 7.224479 7.610091 8.521131 31 H 10.460031 10.533514 9.697518 10.001141 11.408180 32 H 9.308496 9.530086 8.881596 9.319702 10.398982 33 H 9.742311 9.714218 8.937426 9.177322 10.487045 21 22 23 24 25 21 C 0.000000 22 H 1.095783 0.000000 23 H 1.095586 1.771304 0.000000 24 H 1.098735 1.764863 1.765360 0.000000 25 H 2.739929 3.714725 2.489690 3.201006 0.000000 26 H 4.693826 5.510058 4.769464 5.164341 2.470794 27 H 7.641138 8.132152 8.035383 8.152815 6.164242 28 H 5.178395 5.382740 5.414996 6.064242 4.348425 29 H 6.554173 6.638651 6.446848 7.586322 5.635024 30 H 8.679360 8.921206 8.468634 9.654559 7.182815 31 H 11.620597 12.055385 11.423502 12.462569 9.606312 32 H 10.338686 10.753696 10.038207 11.224533 8.374409 33 H 10.860756 11.152364 10.704873 11.784760 9.172253 26 27 28 29 30 26 H 0.000000 27 H 3.860486 0.000000 28 H 3.351958 3.787009 0.000000 29 H 5.004258 5.517537 2.468347 0.000000 30 H 6.032623 5.866135 4.294076 2.478525 0.000000 31 H 7.854698 6.709995 7.111600 6.026094 3.679905 32 H 6.954253 6.628004 6.161691 4.748287 2.383361 33 H 7.604957 6.461735 6.140502 4.736961 2.395618 31 32 33 31 H 0.000000 32 H 1.786598 0.000000 33 H 1.787220 1.790752 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 -5.346252 -1.273709 -0.328742 2 8 0 -4.414084 -0.207412 -0.430902 3 6 0 -3.133180 -0.419039 0.023696 4 6 0 -2.636862 -1.596355 0.567199 5 6 0 -1.300139 -1.644105 0.992212 6 6 0 -0.477324 -0.535571 0.864886 7 6 0 -0.961368 0.668134 0.309439 8 6 0 -2.302893 0.714505 -0.101162 9 8 0 -2.816222 1.856174 -0.637105 10 1 0 -3.756523 1.682134 -0.821797 11 6 0 -0.172295 1.919021 0.227159 12 7 0 1.091237 2.117518 0.184800 13 6 0 2.060071 1.108493 0.039213 14 6 0 2.131819 0.308751 -1.113567 15 6 0 3.170115 -0.606305 -1.272341 16 6 0 4.163891 -0.765088 -0.297755 17 6 0 4.086227 0.041947 0.845752 18 6 0 3.068260 0.978592 1.008027 19 1 0 3.034040 1.612431 1.889514 20 1 0 4.845191 -0.054173 1.619736 21 6 0 5.300725 -1.742110 -0.489712 22 1 0 5.643013 -2.153182 0.466634 23 1 0 5.004906 -2.580903 -1.129421 24 1 0 6.168586 -1.263689 -0.964210 25 1 0 3.205665 -1.213832 -2.174602 26 1 0 1.372378 0.416671 -1.882466 27 1 0 -0.783743 2.824001 0.229231 28 1 0 0.548186 -0.582976 1.208980 29 1 0 -0.913077 -2.560249 1.427706 30 1 0 -3.270278 -2.471003 0.666967 31 1 0 -6.286327 -0.893723 -0.732083 32 1 0 -5.021428 -2.141985 -0.915952 33 1 0 -5.491564 -1.575218 0.716390 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9973735 0.1969687 0.1784768 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1214.9684145579 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.62D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93704/Gau-91857.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000003 0.000003 -0.000007 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) = -785.799493476 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0095 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 -0.000001061 0.000002699 -0.000004851 2 8 0.000015016 0.000002009 0.000002301 3 6 -0.000021904 -0.000011466 0.000012545 4 6 0.000015639 0.000009555 -0.000000031 5 6 -0.000003068 -0.000004509 -0.000017826 6 6 -0.000013496 -0.000001257 0.000011800 7 6 -0.000000699 -0.000002896 0.000019178 8 6 -0.000003068 0.000003017 -0.000017601 9 8 0.000001502 -0.000002393 0.000007324 10 1 0.000001735 0.000003760 -0.000001551 11 6 0.000022373 0.000015321 -0.000019943 12 7 -0.000021670 -0.000025366 0.000018722 13 6 0.000013165 0.000029444 -0.000016296 14 6 -0.000004969 -0.000015821 0.000005279 15 6 0.000009797 0.000007170 -0.000000564 16 6 -0.000008122 0.000000511 -0.000004065 17 6 -0.000000028 -0.000008601 0.000001964 18 6 0.000005108 0.000003258 0.000002918 19 1 -0.000002793 -0.000000930 -0.000000667 20 1 -0.000000338 0.000001644 0.000000308 21 6 0.000001349 0.000001613 0.000001379 22 1 0.000000103 -0.000000825 0.000000014 23 1 0.000000881 -0.000001144 -0.000000359 24 1 0.000000599 0.000000031 -0.000000466 25 1 0.000000566 0.000000061 0.000000390 26 1 0.000001019 0.000002215 -0.000000403 27 1 -0.000010165 -0.000004201 -0.000000330 28 1 0.000001921 -0.000001341 -0.000002280 29 1 0.000000101 -0.000000044 0.000001360 30 1 -0.000000022 -0.000001939 -0.000001304 31 1 0.000000094 0.000000819 0.000000872 32 1 0.000001024 -0.000000168 0.000000882 33 1 -0.000000589 -0.000000224 0.000001301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029444 RMS 0.000008738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026272 RMS 0.000004126 Search for a local minimum. Step number 20 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -4.45D-08 DEPred=-2.25D-08 R= 1.98D+00 Trust test= 1.98D+00 RLast= 4.67D-03 DXMaxT set to 9.46D-01 ITU= 0 0 0 0 0 1 1 0 0 0 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00009 0.00263 0.00388 0.00912 0.01492 Eigenvalues --- 0.01644 0.01747 0.02005 0.02030 0.02031 Eigenvalues --- 0.02079 0.02092 0.02099 0.02114 0.02123 Eigenvalues --- 0.02129 0.02132 0.02141 0.02154 0.02169 Eigenvalues --- 0.02181 0.02238 0.02296 0.02605 0.03913 Eigenvalues --- 0.05528 0.07035 0.07062 0.10101 0.10649 Eigenvalues --- 0.15812 0.15918 0.15984 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16034 0.16059 0.16268 0.16480 0.16787 Eigenvalues --- 0.19066 0.21698 0.22089 0.22296 0.22627 Eigenvalues --- 0.23099 0.23945 0.24379 0.24928 0.24957 Eigenvalues --- 0.25125 0.25934 0.28030 0.31216 0.32359 Eigenvalues --- 0.33861 0.33962 0.33968 0.34074 0.34210 Eigenvalues --- 0.34668 0.34772 0.35001 0.35009 0.35257 Eigenvalues --- 0.35297 0.35320 0.35390 0.35625 0.39619 Eigenvalues --- 0.41001 0.41247 0.41785 0.42540 0.42744 Eigenvalues --- 0.43574 0.45082 0.45355 0.45916 0.46346 Eigenvalues --- 0.46699 0.47150 0.47554 0.48306 0.50669 Eigenvalues --- 0.52777 0.56856 0.77184 Eigenvalue 1 is 9.06D-05 Eigenvector: D62 D60 D61 D65 D63 1 0.41495 0.41185 0.40932 0.40702 0.40392 D64 D55 D59 D58 D53 1 0.40139 -0.01061 0.01035 0.00967 -0.00936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-7.17004597D-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: 2.07189 -1.65671 0.58482 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00060931 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68338 0.00000 0.00000 -0.00000 0.00000 2.68339 R2 2.06215 -0.00000 -0.00000 -0.00000 -0.00000 2.06215 R3 2.07374 -0.00000 -0.00000 0.00000 -0.00000 2.07373 R4 2.07382 -0.00000 -0.00000 0.00000 -0.00000 2.07382 R5 2.59943 -0.00001 -0.00004 0.00000 -0.00004 2.59939 R6 2.62380 0.00001 0.00005 -0.00001 0.00004 2.62383 R7 2.66571 -0.00001 -0.00004 0.00002 -0.00002 2.66569 R8 2.65218 -0.00001 -0.00005 0.00001 -0.00004 2.65215 R9 2.04944 0.00000 0.00000 0.00000 0.00000 2.04945 R10 2.61990 0.00001 0.00004 -0.00001 0.00003 2.61993 R11 2.05172 -0.00000 0.00000 -0.00000 -0.00000 2.05172 R12 2.66694 -0.00001 -0.00003 0.00000 -0.00002 2.66692 R13 2.04608 -0.00000 -0.00001 0.00001 0.00000 2.04608 R14 2.65265 0.00000 0.00003 -0.00001 0.00002 2.65267 R15 2.79917 -0.00001 -0.00000 -0.00003 -0.00004 2.79914 R16 2.57318 -0.00000 0.00003 -0.00002 0.00001 2.57320 R17 1.84049 -0.00000 -0.00000 -0.00000 -0.00000 1.84048 R18 2.41834 -0.00000 -0.00001 0.00001 -0.00000 2.41834 R19 2.06392 0.00001 0.00003 0.00000 0.00003 2.06395 R20 2.65771 0.00003 0.00010 -0.00001 0.00009 2.65781 R21 2.65480 -0.00001 -0.00003 0.00001 -0.00002 2.65479 R22 2.65365 0.00000 -0.00001 -0.00000 -0.00002 2.65363 R23 2.63249 0.00001 0.00001 -0.00000 0.00001 2.63250 R24 2.05242 -0.00000 0.00000 -0.00000 -0.00000 2.05242 R25 2.64739 -0.00001 0.00000 -0.00000 -0.00000 2.64739 R26 2.05662 -0.00000 0.00000 0.00000 0.00000 2.05662 R27 2.64895 0.00000 -0.00001 0.00000 -0.00000 2.64895 R28 2.85581 0.00000 0.00001 0.00000 0.00001 2.85581 R29 2.63201 -0.00000 0.00001 -0.00001 0.00000 2.63202 R30 2.05652 -0.00000 -0.00000 -0.00000 -0.00000 2.05651 R31 2.05272 -0.00000 -0.00000 0.00000 -0.00000 2.05272 R32 2.07073 -0.00000 -0.00001 0.00000 -0.00001 2.07072 R33 2.07036 -0.00000 0.00001 0.00000 0.00001 2.07037 R34 2.07631 -0.00000 0.00000 -0.00000 0.00000 2.07631 A1 1.85194 -0.00000 -0.00000 -0.00001 -0.00001 1.85193 A2 1.94050 -0.00000 -0.00001 -0.00000 -0.00001 1.94049 A3 1.94094 -0.00000 -0.00000 0.00000 -0.00000 1.94094 A4 1.90999 0.00000 0.00002 0.00000 0.00002 1.91002 A5 1.91092 0.00000 -0.00001 0.00000 -0.00001 1.91091 A6 1.90860 0.00000 0.00001 0.00000 0.00001 1.90861 A7 2.06234 -0.00000 0.00002 -0.00001 0.00001 2.06235 A8 2.20518 -0.00001 -0.00002 -0.00001 -0.00003 2.20515 A9 1.97709 0.00001 0.00004 0.00000 0.00004 1.97713 A10 2.10090 0.00000 -0.00002 0.00001 -0.00001 2.10090 A11 2.08042 -0.00000 0.00001 -0.00001 0.00000 2.08042 A12 2.10724 -0.00000 0.00001 -0.00002 -0.00001 2.10723 A13 2.09552 0.00000 -0.00002 0.00003 0.00001 2.09553 A14 2.10627 -0.00000 -0.00000 -0.00001 -0.00001 2.10626 A15 2.08257 0.00000 -0.00001 0.00002 0.00001 2.08258 A16 2.09434 -0.00000 0.00001 -0.00001 -0.00001 2.09433 A17 2.11130 0.00000 0.00001 0.00001 0.00002 2.11131 A18 2.09201 -0.00001 -0.00004 0.00001 -0.00004 2.09197 A19 2.07976 0.00000 0.00004 -0.00002 0.00002 2.07978 A20 2.06132 -0.00000 -0.00002 0.00000 -0.00002 2.06130 A21 2.16448 0.00000 0.00004 -0.00002 0.00002 2.16450 A22 2.05438 0.00000 -0.00001 0.00002 0.00001 2.05439 A23 2.10607 0.00000 0.00003 -0.00001 0.00001 2.10608 A24 2.07909 0.00001 -0.00000 0.00002 0.00002 2.07911 A25 2.09799 -0.00001 -0.00002 -0.00001 -0.00003 2.09796 A26 1.86375 -0.00001 -0.00003 -0.00000 -0.00003 1.86372 A27 2.29000 0.00001 0.00012 -0.00006 0.00006 2.29006 A28 1.98384 -0.00001 -0.00011 0.00006 -0.00005 1.98378 A29 2.00898 -0.00000 -0.00000 -0.00000 -0.00000 2.00898 A30 2.18010 -0.00002 -0.00011 -0.00001 -0.00011 2.17999 A31 2.12768 -0.00000 -0.00005 0.00004 -0.00001 2.12767 A32 2.08235 -0.00000 0.00002 -0.00003 -0.00001 2.08234 A33 2.06780 0.00000 0.00003 -0.00001 0.00002 2.06782 A34 2.10079 -0.00000 -0.00002 0.00001 -0.00001 2.10078 A35 2.08133 0.00000 0.00002 0.00000 0.00002 2.08135 A36 2.10105 -0.00000 0.00000 -0.00001 -0.00001 2.10104 A37 2.12219 -0.00000 -0.00001 -0.00000 -0.00001 2.12218 A38 2.07776 0.00000 0.00001 -0.00000 0.00000 2.07776 A39 2.08323 0.00000 -0.00000 0.00001 0.00000 2.08323 A40 2.05211 0.00000 0.00001 -0.00000 0.00001 2.05212 A41 2.11594 -0.00000 -0.00003 0.00000 -0.00003 2.11590 A42 2.11474 -0.00000 0.00002 -0.00000 0.00002 2.11476 A43 2.12082 -0.00000 -0.00001 0.00000 -0.00001 2.12082 A44 2.08368 -0.00000 -0.00001 -0.00001 -0.00001 2.08366 A45 2.07859 0.00000 0.00002 0.00000 0.00002 2.07861 A46 2.10199 -0.00000 -0.00002 0.00001 -0.00001 2.10198 A47 2.07518 -0.00000 -0.00000 -0.00001 -0.00001 2.07517 A48 2.10595 0.00000 0.00002 0.00001 0.00002 2.10598 A49 1.94621 -0.00000 -0.00001 -0.00001 -0.00002 1.94619 A50 1.94553 -0.00000 0.00002 -0.00001 0.00001 1.94554 A51 1.94715 0.00000 -0.00002 0.00002 0.00000 1.94716 A52 1.88255 0.00000 0.00001 -0.00001 0.00000 1.88255 A53 1.86870 0.00000 0.00002 0.00001 0.00002 1.86873 A54 1.86971 0.00000 -0.00002 0.00000 -0.00002 1.86969 D1 3.13292 0.00000 0.00055 0.00001 0.00055 3.13348 D2 -1.07501 0.00000 0.00056 0.00001 0.00057 -1.07443 D3 1.05631 0.00000 0.00056 0.00001 0.00057 1.05688 D4 0.01728 -0.00000 -0.00074 -0.00004 -0.00078 0.01649 D5 -3.11963 -0.00000 -0.00078 -0.00003 -0.00082 -3.12045 D6 -3.13515 -0.00000 0.00001 0.00000 0.00001 -3.13514 D7 0.00379 -0.00000 -0.00008 0.00002 -0.00005 0.00374 D8 0.00146 0.00000 0.00005 -0.00001 0.00004 0.00150 D9 3.14040 0.00000 -0.00003 0.00001 -0.00002 3.14038 D10 -3.13581 0.00000 -0.00001 -0.00000 -0.00001 -3.13582 D11 -0.00371 0.00000 0.00005 -0.00004 0.00002 -0.00370 D12 0.01016 -0.00000 -0.00005 0.00001 -0.00004 0.01011 D13 -3.14093 -0.00000 0.00001 -0.00003 -0.00001 -3.14095 D14 -0.00798 -0.00000 -0.00004 0.00001 -0.00003 -0.00801 D15 3.12975 -0.00000 -0.00006 0.00004 -0.00002 3.12973 D16 3.13624 0.00000 0.00004 -0.00001 0.00004 3.13628 D17 -0.00921 0.00000 0.00002 0.00002 0.00004 -0.00916 D18 0.00298 0.00000 0.00002 -0.00001 0.00001 0.00299 D19 3.12770 -0.00000 0.00000 -0.00001 -0.00001 3.12769 D20 -3.13473 -0.00000 0.00004 -0.00004 0.00000 -3.13473 D21 -0.01001 -0.00000 0.00002 -0.00004 -0.00002 -0.01002 D22 0.00841 0.00000 -0.00002 0.00001 -0.00001 0.00840 D23 3.06470 0.00000 0.00008 -0.00001 0.00007 3.06477 D24 -3.11642 0.00000 0.00000 0.00001 0.00001 -3.11642 D25 -0.06013 0.00000 0.00009 -0.00001 0.00008 -0.06005 D26 -0.01489 0.00000 0.00003 -0.00001 0.00003 -0.01486 D27 3.13630 -0.00000 -0.00003 0.00003 -0.00000 3.13630 D28 -3.07663 -0.00000 -0.00006 0.00001 -0.00005 -3.07668 D29 0.07456 -0.00000 -0.00012 0.00005 -0.00008 0.07448 D30 0.44873 0.00000 -0.00006 0.00002 -0.00004 0.44869 D31 -2.66175 -0.00000 -0.00025 0.00013 -0.00011 -2.66186 D32 -2.77785 0.00000 0.00003 0.00000 0.00003 -2.77781 D33 0.39486 -0.00000 -0.00016 0.00012 -0.00004 0.39482 D34 0.04224 -0.00000 -0.00034 0.00008 -0.00027 0.04197 D35 -3.10880 -0.00000 -0.00028 0.00004 -0.00024 -3.10904 D36 0.14826 -0.00000 -0.00026 0.00022 -0.00004 0.14822 D37 -3.02480 0.00000 -0.00007 0.00011 0.00003 -3.02476 D38 1.10413 0.00000 0.00034 -0.00020 0.00014 1.10427 D39 -2.15021 -0.00000 0.00035 -0.00023 0.00012 -2.15010 D40 3.04923 0.00000 0.00003 -0.00003 0.00001 3.04923 D41 -0.08533 -0.00000 -0.00001 0.00001 -0.00000 -0.08533 D42 0.01949 0.00000 0.00002 0.00001 0.00003 0.01952 D43 -3.11507 0.00000 -0.00003 0.00005 0.00002 -3.11505 D44 -3.07268 -0.00000 0.00000 -0.00000 -0.00000 -3.07268 D45 0.08064 0.00000 0.00001 0.00001 0.00001 0.08065 D46 -0.03997 -0.00000 0.00001 -0.00004 -0.00003 -0.03999 D47 3.11335 -0.00000 0.00001 -0.00002 -0.00001 3.11335 D48 0.00567 -0.00000 -0.00004 0.00003 -0.00002 0.00565 D49 -3.13990 0.00000 -0.00004 0.00003 -0.00000 -3.13991 D50 3.14014 -0.00000 0.00000 -0.00001 -0.00001 3.14013 D51 -0.00543 0.00000 0.00001 -0.00001 0.00001 -0.00542 D52 -0.01037 -0.00000 0.00003 -0.00004 -0.00000 -0.01038 D53 -3.12177 0.00000 0.00005 -0.00003 0.00002 -3.12175 D54 3.13521 -0.00000 0.00003 -0.00004 -0.00002 3.13519 D55 0.02382 -0.00000 0.00004 -0.00004 0.00000 0.02382 D56 -0.01048 0.00000 -0.00000 0.00001 0.00001 -0.01047 D57 -3.13733 0.00000 -0.00003 0.00005 0.00002 -3.13730 D58 3.10094 0.00000 -0.00001 0.00000 -0.00001 3.10092 D59 -0.02591 0.00000 -0.00005 0.00005 0.00000 -0.02591 D60 -2.59869 0.00000 -0.00188 -0.00003 -0.00191 -2.60060 D61 -0.49355 -0.00000 -0.00186 -0.00006 -0.00192 -0.49546 D62 1.59588 -0.00000 -0.00189 -0.00004 -0.00193 1.59395 D63 0.57418 0.00000 -0.00187 -0.00002 -0.00189 0.57229 D64 2.67933 -0.00000 -0.00184 -0.00005 -0.00190 2.67743 D65 -1.51443 -0.00000 -0.00188 -0.00004 -0.00191 -1.51634 D66 0.03613 0.00000 -0.00002 0.00003 0.00001 0.03613 D67 -3.11740 -0.00000 -0.00003 0.00001 -0.00001 -3.11742 D68 -3.12017 -0.00000 0.00001 -0.00002 -0.00001 -3.12018 D69 0.00948 -0.00000 0.00001 -0.00003 -0.00002 0.00946 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002975 0.001800 NO RMS Displacement 0.000609 0.001200 YES Predicted change in Energy=-7.013399D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011957 -0.796678 -0.069026 2 8 0 -0.025389 -0.642512 1.342504 3 6 0 1.107567 -0.157466 1.953442 4 6 0 2.284094 0.223314 1.322058 5 6 0 3.355960 0.692836 2.096876 6 6 0 3.244434 0.786753 3.475597 7 6 0 2.054917 0.410484 4.135266 8 6 0 0.991021 -0.071469 3.356608 9 8 0 -0.174150 -0.452394 3.949430 10 1 0 -0.757175 -0.777797 3.240376 11 6 0 1.893448 0.394154 5.607587 12 7 0 2.488868 1.053865 6.528436 13 6 0 3.375630 2.122962 6.307559 14 6 0 2.959886 3.318828 5.698729 15 6 0 3.835337 4.397406 5.594516 16 6 0 5.147332 4.327367 6.080711 17 6 0 5.550039 3.131758 6.691683 18 6 0 4.679029 2.053167 6.825415 19 1 0 4.998753 1.141079 7.321212 20 1 0 6.561773 3.046662 7.083428 21 6 0 6.082247 5.510931 5.986204 22 1 0 7.125046 5.191672 5.879575 23 1 0 5.836748 6.148511 5.129733 24 1 0 6.028121 6.141055 6.884664 25 1 0 3.490260 5.314139 5.120225 26 1 0 1.946264 3.395158 5.316179 27 1 0 1.153277 -0.327830 5.959409 28 1 0 4.084126 1.138564 4.061656 29 1 0 4.280756 0.980636 1.606249 30 1 0 2.380505 0.158572 0.243773 31 1 0 -0.990934 -1.195879 -0.339313 32 1 0 0.140995 0.166736 -0.571685 33 1 0 0.769728 -1.499500 -0.384193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419987 0.000000 3 C 2.398396 1.375538 0.000000 4 C 2.871820 2.466532 1.388472 0.000000 5 C 4.272312 3.712917 2.408082 1.403457 0.000000 6 C 5.067118 4.157478 2.788315 2.424344 1.386409 7 C 4.837900 3.638131 2.445485 2.828726 2.434639 8 C 3.642371 2.327186 1.410621 2.428647 2.786399 9 O 4.036437 2.618079 2.390344 3.660959 4.147913 10 H 3.392322 2.038561 2.349100 3.732491 4.515334 11 C 6.105128 4.790360 3.778183 4.306687 3.814872 12 N 7.294185 6.007751 4.930100 5.276184 4.530002 13 C 7.788509 6.623182 5.413206 5.445671 4.446965 14 C 7.683504 6.601573 5.435336 5.403161 4.475048 15 C 8.593945 7.641046 6.437780 6.171167 5.117337 16 C 9.523306 8.596938 7.312166 6.905517 5.682409 17 C 9.595603 8.599083 7.280486 6.925194 5.645758 18 C 8.812507 7.711067 6.432601 6.274633 5.095105 19 H 9.136615 8.010502 6.755775 6.648422 5.494850 20 H 10.447143 9.484667 8.144419 7.711240 6.378357 21 C 10.657910 9.835243 8.552270 8.008690 6.765615 22 H 11.053642 10.283552 8.957558 8.300022 6.982431 23 H 10.462796 9.737851 8.498195 7.888454 6.716913 24 H 11.531197 10.647878 9.391495 8.943153 7.729583 25 H 8.748482 7.881158 6.756049 6.465092 5.524049 26 H 7.099757 5.998357 4.963119 5.111529 4.433250 27 H 6.157891 4.775363 4.009848 4.804948 4.562097 28 H 6.130709 5.239669 3.870939 3.403410 2.142256 29 H 4.938904 4.609452 3.388945 2.154289 1.085721 30 H 2.595038 2.763561 2.154813 1.084521 2.161236 31 H 1.091243 2.016681 3.277001 3.937013 5.328954 32 H 1.097373 2.084870 2.723166 2.860478 4.211175 33 H 1.097416 2.085215 2.716565 2.858790 4.201265 6 7 8 9 10 6 C 0.000000 7 C 1.411273 0.000000 8 C 2.414243 1.403731 0.000000 9 O 3.666976 2.397464 1.361677 0.000000 10 H 4.303025 3.181306 1.889074 0.973942 0.000000 11 C 2.554345 1.481239 2.469430 2.782281 3.742053 12 N 3.156272 2.515853 3.683804 4.001469 4.970224 13 C 3.134115 3.065244 4.382921 4.979374 5.907800 14 C 3.381521 3.423718 4.566844 5.206183 6.053295 15 C 4.227979 4.603787 5.750583 6.504064 7.308617 16 C 4.789947 5.356282 6.636671 7.463688 8.306227 17 C 4.599791 5.114340 6.493691 7.289200 8.183953 18 C 3.857869 4.101374 5.490728 6.172720 7.100647 19 H 4.241690 4.398885 5.766304 6.377067 7.312046 20 H 5.397071 5.996069 7.392239 8.212064 9.108378 21 C 6.055921 6.757211 7.999908 8.879875 9.688414 22 H 6.343625 7.183911 8.467129 9.426516 10.233736 23 H 6.180996 6.943786 8.081657 9.005329 9.747987 24 H 6.931032 7.495664 8.741568 9.516162 10.353338 25 H 4.823117 5.203478 6.193651 6.931924 7.660694 26 H 3.446268 3.211641 4.095107 4.600849 5.388051 27 H 3.432864 2.164616 2.620424 2.411969 3.353422 28 H 1.082738 2.157130 3.395375 4.547159 5.271162 29 H 2.146163 3.416922 3.872084 5.233570 5.580610 30 H 3.403773 3.913206 3.416625 4.542183 4.438632 31 H 6.035123 5.646191 4.341921 4.428682 3.611594 32 H 5.137727 5.087032 4.026260 4.574179 4.028729 33 H 5.123387 5.072007 4.010216 4.557150 3.998724 11 12 13 14 15 11 C 0.000000 12 N 1.279729 0.000000 13 C 2.382352 1.406450 0.000000 14 C 3.114372 2.457708 1.404853 0.000000 15 C 4.449397 3.723500 2.427520 1.393056 0.000000 16 C 5.126575 4.240719 2.837214 2.438848 1.400936 17 C 4.694720 3.703384 2.427606 2.780260 2.397049 18 C 3.463364 2.425614 1.404242 2.413871 2.778918 19 H 3.624545 2.633556 2.150840 3.395883 3.865059 20 H 5.568408 4.568130 3.406861 3.868470 3.387451 21 C 6.623503 5.750810 4.348261 3.825846 2.538102 22 H 7.103504 6.247928 4.863976 4.570428 3.396219 23 H 6.992180 6.254605 4.863066 4.075193 2.699637 24 H 7.193978 6.207472 4.849106 4.334222 3.084331 25 H 5.195535 4.597367 3.406833 2.144115 1.088315 26 H 3.015582 2.691772 2.155087 1.086094 2.156518 27 H 1.092196 2.004165 3.326626 4.077978 5.445590 28 H 2.782647 2.938882 2.552467 2.949148 3.609932 29 H 4.696158 5.238716 4.922039 4.894919 5.270578 30 H 5.391032 6.349038 6.451248 6.330833 6.979593 31 H 6.798050 8.020994 8.617569 8.511727 9.475656 32 H 6.426991 7.530685 7.849438 7.563062 8.340790 33 H 6.383580 7.567004 8.043164 8.063188 8.939599 16 17 18 19 20 16 C 0.000000 17 C 1.401763 0.000000 18 C 2.438417 1.392803 0.000000 19 H 3.422477 2.159404 1.086251 0.000000 20 H 2.155525 1.088261 2.144371 2.476050 0.000000 21 C 1.511232 2.537993 3.824843 4.695935 2.739793 22 H 2.167679 2.717244 4.089966 4.796534 2.523411 23 H 2.167077 3.409206 4.581211 5.529845 3.736850 24 H 2.170621 3.053142 4.305159 5.123469 3.146357 25 H 2.154563 3.387471 3.867142 4.953214 4.292996 26 H 3.420579 3.866340 3.398050 4.291703 4.954548 27 H 6.134985 5.642383 4.341663 4.335883 6.473209 28 H 3.921154 3.610923 2.971325 3.385447 4.348641 29 H 5.654412 5.665690 5.343092 5.762123 6.282594 30 H 7.687915 7.775688 7.224314 7.609907 8.520854 31 H 10.459506 10.533170 9.697325 10.001068 11.407876 32 H 9.307450 9.529199 8.880848 9.319065 10.398131 33 H 9.742216 9.714316 8.937702 9.177721 10.487170 21 22 23 24 25 21 C 0.000000 22 H 1.095777 0.000000 23 H 1.095591 1.771303 0.000000 24 H 1.098735 1.764874 1.765351 0.000000 25 H 2.739898 3.715277 2.490437 3.199652 0.000000 26 H 4.693803 5.510414 4.769862 5.163493 2.470792 27 H 7.641111 8.132238 8.035313 8.152710 6.164214 28 H 5.178219 5.383280 5.414059 6.064108 4.348410 29 H 6.553849 6.639588 6.445385 7.585834 5.634906 30 H 8.679064 8.922165 8.467443 9.653841 7.182703 31 H 11.619955 12.055891 11.422249 12.461283 9.605623 32 H 10.337543 10.753869 10.036404 11.222651 8.373241 33 H 10.860522 11.153324 10.703744 11.784102 9.172000 26 27 28 29 30 26 H 0.000000 27 H 3.860467 0.000000 28 H 3.352089 3.787038 0.000000 29 H 5.004333 5.517536 2.468325 0.000000 30 H 6.032691 5.866103 4.294059 2.478525 0.000000 31 H 7.854256 6.710071 7.111567 6.026039 3.679827 32 H 6.953319 6.627556 6.161216 4.747994 2.383368 33 H 7.605008 6.462291 6.140862 4.737114 2.395442 31 32 33 31 H 0.000000 32 H 1.786611 0.000000 33 H 1.787213 1.790755 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 -5.345917 -1.274082 -0.329262 2 8 0 -4.414066 -0.207431 -0.430619 3 6 0 -3.133148 -0.418967 0.023921 4 6 0 -2.636776 -1.596269 0.567455 5 6 0 -1.300057 -1.643973 0.992423 6 6 0 -0.477263 -0.535413 0.865002 7 6 0 -0.961331 0.668250 0.309517 8 6 0 -2.302881 0.714564 -0.101045 9 8 0 -2.816225 1.856216 -0.637022 10 1 0 -3.756473 1.682072 -0.821877 11 6 0 -0.172271 1.919111 0.227061 12 7 0 1.091246 2.117677 0.184599 13 6 0 2.060047 1.108543 0.039083 14 6 0 2.131756 0.308754 -1.113656 15 6 0 3.169989 -0.606391 -1.272361 16 6 0 4.163731 -0.765183 -0.297740 17 6 0 4.086111 0.041923 0.845717 18 6 0 3.068205 0.978649 1.007919 19 1 0 3.033988 1.612548 1.889362 20 1 0 4.845072 -0.054208 1.619700 21 6 0 5.300496 -1.742298 -0.489662 22 1 0 5.644016 -2.151891 0.466870 23 1 0 5.004040 -2.582091 -1.127769 24 1 0 6.167685 -1.264439 -0.965952 25 1 0 3.205521 -1.213966 -2.174592 26 1 0 1.372346 0.416683 -1.882583 27 1 0 -0.783778 2.824069 0.229012 28 1 0 0.548253 -0.582809 1.209081 29 1 0 -0.912951 -2.560080 1.427952 30 1 0 -3.270190 -2.470911 0.667322 31 1 0 -6.285920 -0.894282 -0.732942 32 1 0 -5.020489 -2.142056 -0.916582 33 1 0 -5.491648 -1.575965 0.715702 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9972795 0.1969801 0.1784844 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1214.9747492327 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.62D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93704/Gau-91857.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000028 -0.000002 -0.000002 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) = -785.799493491 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0095 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 -0.000000867 -0.000000370 -0.000001008 2 8 0.000000643 0.000000770 0.000000569 3 6 -0.000000863 -0.000000927 0.000002447 4 6 0.000002430 0.000001682 0.000000257 5 6 0.000000253 -0.000001078 -0.000001805 6 6 -0.000000980 -0.000000179 0.000000137 7 6 0.000000375 0.000002229 0.000004628 8 6 -0.000002069 -0.000000451 -0.000001782 9 8 0.000001608 0.000000688 -0.000002091 10 1 -0.000001619 0.000000199 0.000000024 11 6 -0.000000517 -0.000001516 -0.000008789 12 7 -0.000003436 -0.000001286 0.000005144 13 6 0.000002589 0.000005760 -0.000001391 14 6 -0.000001367 -0.000003325 0.000001177 15 6 0.000002694 0.000000812 -0.000000235 16 6 -0.000001733 0.000000655 -0.000000723 17 6 0.000000047 -0.000002301 0.000000840 18 6 0.000001775 0.000001715 0.000000588 19 1 -0.000000756 -0.000000297 0.000000192 20 1 0.000000064 0.000000239 0.000000226 21 6 0.000000861 -0.000000216 0.000000748 22 1 0.000000445 -0.000000615 0.000000059 23 1 0.000000666 -0.000000512 -0.000000241 24 1 0.000000518 -0.000000319 -0.000000303 25 1 0.000000301 -0.000000284 -0.000000278 26 1 0.000000173 0.000000539 -0.000000468 27 1 -0.000001093 0.000000007 0.000001004 28 1 0.000000083 -0.000001065 -0.000000727 29 1 0.000000280 -0.000000067 0.000001289 30 1 -0.000000639 -0.000000751 0.000000475 31 1 0.000000077 0.000000227 -0.000000096 32 1 0.000000222 -0.000000000 -0.000000026 33 1 -0.000000166 0.000000036 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008789 RMS 0.000001686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005483 RMS 0.000001013 Search for a local minimum. Step number 21 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.52D-08 DEPred=-7.01D-09 R= 2.17D+00 Trust test= 2.17D+00 RLast= 4.94D-03 DXMaxT set to 9.46D-01 ITU= 0 0 0 0 0 0 1 1 0 0 0 0 0 1 1 1 0 1 1 1 ITU= 0 Eigenvalues --- 0.00009 0.00262 0.00392 0.00918 0.01493 Eigenvalues --- 0.01644 0.01762 0.01986 0.02026 0.02033 Eigenvalues --- 0.02073 0.02090 0.02101 0.02111 0.02123 Eigenvalues --- 0.02124 0.02131 0.02137 0.02148 0.02157 Eigenvalues --- 0.02181 0.02224 0.02302 0.02614 0.03902 Eigenvalues --- 0.05560 0.07035 0.07062 0.10101 0.10648 Eigenvalues --- 0.15031 0.15910 0.15982 0.15995 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16022 0.16050 0.16139 0.16779 0.16935 Eigenvalues --- 0.18622 0.20730 0.21806 0.22344 0.22590 Eigenvalues --- 0.23088 0.23912 0.24015 0.24924 0.24979 Eigenvalues --- 0.25063 0.25999 0.28468 0.31213 0.32678 Eigenvalues --- 0.33861 0.33962 0.33967 0.34074 0.34211 Eigenvalues --- 0.34668 0.34794 0.35000 0.35009 0.35241 Eigenvalues --- 0.35297 0.35315 0.35430 0.35634 0.37519 Eigenvalues --- 0.39815 0.41286 0.41755 0.42064 0.42550 Eigenvalues --- 0.43199 0.45090 0.45244 0.45549 0.46342 Eigenvalues --- 0.46650 0.46973 0.47719 0.48023 0.50234 Eigenvalues --- 0.52790 0.55210 0.77692 Eigenvalue 1 is 8.89D-05 Eigenvector: D62 D60 D61 D65 D63 1 0.41470 0.41155 0.40913 0.40729 0.40414 D64 D55 D59 D58 D53 1 0.40172 -0.00996 0.00970 0.00911 -0.00889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.81896540D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.13696 -0.19035 0.05339 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009432 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68339 0.00000 0.00000 0.00000 0.00000 2.68339 R2 2.06215 -0.00000 -0.00000 0.00000 -0.00000 2.06215 R3 2.07373 -0.00000 -0.00000 -0.00000 -0.00000 2.07373 R4 2.07382 -0.00000 -0.00000 -0.00000 -0.00000 2.07381 R5 2.59939 0.00000 -0.00000 0.00000 -0.00000 2.59939 R6 2.62383 0.00000 0.00000 0.00000 0.00001 2.62384 R7 2.66569 -0.00000 -0.00000 -0.00001 -0.00001 2.66568 R8 2.65215 -0.00000 -0.00000 -0.00000 -0.00000 2.65214 R9 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R10 2.61993 0.00000 0.00000 -0.00000 0.00000 2.61994 R11 2.05172 -0.00000 -0.00000 -0.00000 -0.00000 2.05171 R12 2.66692 0.00000 -0.00000 0.00000 -0.00000 2.66692 R13 2.04608 -0.00000 0.00000 -0.00000 -0.00000 2.04608 R14 2.65267 0.00000 0.00000 0.00000 0.00001 2.65267 R15 2.79914 -0.00000 -0.00001 -0.00000 -0.00001 2.79913 R16 2.57320 -0.00000 -0.00000 0.00000 -0.00000 2.57320 R17 1.84048 0.00000 -0.00000 0.00000 0.00000 1.84049 R18 2.41834 0.00001 0.00000 0.00001 0.00001 2.41835 R19 2.06395 0.00000 0.00000 -0.00000 0.00000 2.06395 R20 2.65781 0.00001 0.00001 0.00001 0.00002 2.65782 R21 2.65479 -0.00000 -0.00000 -0.00000 -0.00001 2.65478 R22 2.65363 0.00000 -0.00000 0.00000 0.00000 2.65364 R23 2.63250 0.00000 0.00000 0.00000 0.00000 2.63250 R24 2.05242 0.00000 -0.00000 0.00000 0.00000 2.05242 R25 2.64739 -0.00000 -0.00000 -0.00000 -0.00000 2.64738 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R28 2.85581 0.00000 0.00000 0.00000 0.00000 2.85582 R29 2.63202 -0.00000 -0.00000 -0.00000 -0.00000 2.63201 R30 2.05651 0.00000 -0.00000 0.00000 -0.00000 2.05651 R31 2.05272 0.00000 -0.00000 0.00000 0.00000 2.05272 R32 2.07072 0.00000 -0.00000 0.00000 -0.00000 2.07072 R33 2.07037 0.00000 0.00000 0.00000 0.00000 2.07037 R34 2.07631 -0.00000 -0.00000 -0.00000 -0.00000 2.07631 A1 1.85193 -0.00000 -0.00000 0.00000 -0.00000 1.85193 A2 1.94049 -0.00000 -0.00000 -0.00000 -0.00000 1.94049 A3 1.94094 -0.00000 -0.00000 0.00000 -0.00000 1.94094 A4 1.91002 0.00000 0.00000 -0.00000 0.00000 1.91002 A5 1.91091 0.00000 0.00000 -0.00000 -0.00000 1.91091 A6 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A7 2.06235 0.00000 0.00000 0.00001 0.00001 2.06236 A8 2.20515 0.00000 -0.00000 0.00001 0.00001 2.20516 A9 1.97713 -0.00000 0.00000 -0.00001 -0.00001 1.97712 A10 2.10090 0.00000 0.00000 -0.00000 -0.00000 2.10090 A11 2.08042 -0.00000 -0.00000 0.00000 0.00000 2.08042 A12 2.10723 -0.00000 -0.00000 -0.00000 -0.00001 2.10722 A13 2.09553 0.00000 0.00000 0.00000 0.00001 2.09553 A14 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A15 2.08258 0.00000 0.00000 0.00001 0.00001 2.08259 A16 2.09433 -0.00000 -0.00000 -0.00000 -0.00001 2.09433 A17 2.11131 0.00000 0.00000 0.00000 0.00000 2.11132 A18 2.09197 -0.00000 -0.00000 -0.00000 -0.00001 2.09196 A19 2.07978 0.00000 0.00000 0.00000 0.00000 2.07978 A20 2.06130 -0.00000 -0.00000 -0.00000 -0.00000 2.06129 A21 2.16450 0.00000 0.00000 0.00001 0.00001 2.16451 A22 2.05439 -0.00000 0.00000 -0.00001 -0.00001 2.05438 A23 2.10608 0.00000 0.00000 0.00000 0.00000 2.10609 A24 2.07911 -0.00000 0.00000 -0.00001 -0.00000 2.07910 A25 2.09796 0.00000 -0.00000 0.00000 0.00000 2.09796 A26 1.86372 0.00000 -0.00000 0.00002 0.00002 1.86373 A27 2.29006 0.00000 0.00000 0.00001 0.00002 2.29008 A28 1.98378 -0.00000 -0.00000 -0.00000 -0.00000 1.98378 A29 2.00898 -0.00000 -0.00000 -0.00001 -0.00001 2.00896 A30 2.17999 0.00000 -0.00001 0.00001 -0.00001 2.17998 A31 2.12767 -0.00000 0.00000 -0.00001 -0.00000 2.12767 A32 2.08234 0.00000 -0.00000 0.00001 0.00000 2.08234 A33 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 A34 2.10078 -0.00000 -0.00000 -0.00000 -0.00000 2.10078 A35 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A36 2.10104 -0.00000 -0.00000 0.00000 -0.00000 2.10104 A37 2.12218 0.00000 -0.00000 0.00000 0.00000 2.12219 A38 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A39 2.08323 0.00000 0.00000 0.00000 0.00000 2.08324 A40 2.05212 0.00000 0.00000 0.00000 0.00000 2.05212 A41 2.11590 0.00000 -0.00000 0.00000 -0.00000 2.11590 A42 2.11476 -0.00000 0.00000 -0.00000 -0.00000 2.11475 A43 2.12082 -0.00000 -0.00000 -0.00000 -0.00000 2.12081 A44 2.08366 -0.00000 -0.00000 -0.00000 -0.00000 2.08366 A45 2.07861 0.00000 0.00000 0.00000 0.00001 2.07862 A46 2.10198 0.00000 -0.00000 0.00000 0.00000 2.10198 A47 2.07517 -0.00000 -0.00000 -0.00000 -0.00000 2.07516 A48 2.10598 0.00000 0.00000 0.00000 0.00000 2.10598 A49 1.94619 -0.00000 -0.00000 0.00000 -0.00000 1.94619 A50 1.94554 -0.00000 0.00000 -0.00000 -0.00000 1.94554 A51 1.94716 0.00000 0.00000 0.00000 0.00000 1.94716 A52 1.88255 -0.00000 -0.00000 -0.00000 -0.00000 1.88255 A53 1.86873 0.00000 0.00000 0.00000 0.00000 1.86873 A54 1.86969 0.00000 -0.00000 0.00000 -0.00000 1.86969 D1 3.13348 -0.00000 0.00001 0.00000 0.00001 3.13349 D2 -1.07443 -0.00000 0.00001 -0.00000 0.00001 -1.07443 D3 1.05688 -0.00000 0.00001 0.00000 0.00001 1.05689 D4 0.01649 0.00000 -0.00001 -0.00001 -0.00002 0.01647 D5 -3.12045 -0.00000 -0.00002 -0.00001 -0.00003 -3.12047 D6 -3.13514 0.00000 -0.00000 0.00001 0.00001 -3.13513 D7 0.00374 -0.00000 -0.00001 -0.00000 -0.00001 0.00373 D8 0.00150 0.00000 0.00001 0.00001 0.00002 0.00152 D9 3.14038 0.00000 -0.00000 -0.00000 -0.00000 3.14038 D10 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D11 -0.00370 0.00000 0.00000 0.00001 0.00001 -0.00369 D12 0.01011 -0.00000 -0.00001 0.00000 -0.00000 0.01011 D13 -3.14095 -0.00000 -0.00000 0.00000 0.00000 -3.14094 D14 -0.00801 -0.00000 -0.00000 -0.00001 -0.00001 -0.00802 D15 3.12973 -0.00000 -0.00000 -0.00001 -0.00001 3.12972 D16 3.13628 0.00000 0.00000 0.00000 0.00000 3.13628 D17 -0.00916 0.00000 0.00001 0.00000 0.00001 -0.00916 D18 0.00299 -0.00000 0.00000 -0.00000 -0.00000 0.00299 D19 3.12769 -0.00000 -0.00000 -0.00001 -0.00001 3.12768 D20 -3.13473 -0.00000 -0.00000 -0.00000 -0.00000 -3.13473 D21 -0.01002 -0.00000 -0.00001 -0.00001 -0.00002 -0.01004 D22 0.00840 0.00000 -0.00000 0.00001 0.00001 0.00842 D23 3.06477 -0.00000 0.00000 -0.00001 -0.00001 3.06476 D24 -3.11642 0.00000 0.00000 0.00002 0.00003 -3.11639 D25 -0.06005 0.00000 0.00001 -0.00001 0.00000 -0.06004 D26 -0.01486 -0.00000 0.00000 -0.00001 -0.00001 -0.01487 D27 3.13630 -0.00000 -0.00000 -0.00002 -0.00002 3.13628 D28 -3.07668 0.00000 -0.00000 0.00001 0.00001 -3.07667 D29 0.07448 -0.00000 -0.00000 0.00001 0.00000 0.07449 D30 0.44869 0.00000 0.00000 0.00005 0.00005 0.44874 D31 -2.66186 0.00000 -0.00000 0.00003 0.00003 -2.66183 D32 -2.77781 0.00000 0.00001 0.00002 0.00002 -2.77779 D33 0.39482 -0.00000 0.00000 0.00000 0.00001 0.39483 D34 0.04197 -0.00000 -0.00002 -0.00000 -0.00002 0.04195 D35 -3.10904 -0.00000 -0.00001 -0.00000 -0.00001 -3.10906 D36 0.14822 -0.00000 0.00001 -0.00003 -0.00002 0.14820 D37 -3.02476 -0.00000 0.00001 -0.00002 -0.00001 -3.02477 D38 1.10427 -0.00000 -0.00001 -0.00005 -0.00006 1.10421 D39 -2.15010 -0.00000 -0.00001 -0.00004 -0.00005 -2.15015 D40 3.04923 0.00000 -0.00000 0.00002 0.00001 3.04925 D41 -0.08533 0.00000 0.00000 0.00000 0.00000 -0.08533 D42 0.01952 0.00000 0.00000 0.00000 0.00001 0.01952 D43 -3.11505 -0.00000 0.00001 -0.00001 -0.00000 -3.11505 D44 -3.07268 -0.00000 -0.00000 -0.00001 -0.00001 -3.07269 D45 0.08065 0.00000 0.00000 -0.00001 -0.00001 0.08065 D46 -0.03999 -0.00000 -0.00000 0.00000 -0.00000 -0.04000 D47 3.11335 -0.00000 -0.00000 0.00000 0.00000 3.11335 D48 0.00565 -0.00000 -0.00000 -0.00001 -0.00001 0.00564 D49 -3.13991 -0.00000 0.00000 -0.00001 -0.00001 -3.13991 D50 3.14013 0.00000 -0.00000 0.00000 0.00000 3.14014 D51 -0.00542 0.00000 0.00000 0.00000 0.00000 -0.00542 D52 -0.01038 0.00000 -0.00000 0.00001 0.00001 -0.01037 D53 -3.12175 0.00000 -0.00000 0.00000 -0.00000 -3.12175 D54 3.13519 0.00000 -0.00000 0.00001 0.00000 3.13519 D55 0.02382 -0.00000 -0.00000 -0.00000 -0.00000 0.02381 D56 -0.01047 0.00000 0.00000 -0.00000 0.00000 -0.01047 D57 -3.13730 -0.00000 0.00001 -0.00001 -0.00000 -3.13731 D58 3.10092 0.00000 0.00000 0.00001 0.00001 3.10093 D59 -0.02591 0.00000 0.00000 0.00000 0.00001 -0.02590 D60 -2.60060 0.00000 -0.00019 0.00000 -0.00019 -2.60079 D61 -0.49546 -0.00000 -0.00019 0.00000 -0.00019 -0.49565 D62 1.59395 0.00000 -0.00020 0.00000 -0.00019 1.59376 D63 0.57229 0.00000 -0.00019 -0.00000 -0.00020 0.57210 D64 2.67743 -0.00000 -0.00019 -0.00001 -0.00020 2.67724 D65 -1.51634 -0.00000 -0.00019 -0.00001 -0.00020 -1.51654 D66 0.03613 -0.00000 0.00000 -0.00000 -0.00000 0.03613 D67 -3.11742 -0.00000 -0.00000 -0.00000 -0.00001 -3.11742 D68 -3.12018 -0.00000 -0.00000 0.00000 -0.00000 -3.12018 D69 0.00946 -0.00000 -0.00000 0.00000 -0.00000 0.00946 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000524 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-3.570932D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.42 -DE/DX = 0.0 ! ! R2 R(1,31) 1.0912 -DE/DX = 0.0 ! ! R3 R(1,32) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,33) 1.0974 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3755 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3885 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4106 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4035 -DE/DX = 0.0 ! ! R9 R(4,30) 1.0845 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3864 -DE/DX = 0.0 ! ! R11 R(5,29) 1.0857 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4113 -DE/DX = 0.0 ! ! R13 R(6,28) 1.0827 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4037 -DE/DX = 0.0 ! ! R15 R(7,11) 1.4812 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3617 -DE/DX = 0.0 ! ! R17 R(9,10) 0.9739 -DE/DX = 0.0 ! ! R18 R(11,12) 1.2797 -DE/DX = 0.0 ! ! R19 R(11,27) 1.0922 -DE/DX = 0.0 ! ! R20 R(12,13) 1.4065 -DE/DX = 0.0 ! ! R21 R(13,14) 1.4049 -DE/DX = 0.0 ! ! R22 R(13,18) 1.4042 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3931 -DE/DX = 0.0 ! ! R24 R(14,26) 1.0861 -DE/DX = 0.0 ! ! R25 R(15,16) 1.4009 -DE/DX = 0.0 ! ! R26 R(15,25) 1.0883 -DE/DX = 0.0 ! ! R27 R(16,17) 1.4018 -DE/DX = 0.0 ! ! R28 R(16,21) 1.5112 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3928 -DE/DX = 0.0 ! ! R30 R(17,20) 1.0883 -DE/DX = 0.0 ! ! R31 R(18,19) 1.0863 -DE/DX = 0.0 ! ! R32 R(21,22) 1.0958 -DE/DX = 0.0 ! ! R33 R(21,23) 1.0956 -DE/DX = 0.0 ! ! R34 R(21,24) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,31) 106.1077 -DE/DX = 0.0 ! ! A2 A(2,1,32) 111.182 -DE/DX = 0.0 ! ! A3 A(2,1,33) 111.2076 -DE/DX = 0.0 ! ! A4 A(31,1,32) 109.4359 -DE/DX = 0.0 ! ! A5 A(31,1,33) 109.4873 -DE/DX = 0.0 ! ! A6 A(32,1,33) 109.3553 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1637 -DE/DX = 0.0 ! ! A8 A(2,3,4) 126.3457 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.2813 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.3724 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.1994 -DE/DX = 0.0 ! ! A12 A(3,4,30) 120.7354 -DE/DX = 0.0 ! ! A13 A(5,4,30) 120.0649 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.68 -DE/DX = 0.0 ! ! A15 A(4,5,29) 119.3232 -DE/DX = 0.0 ! ! A16 A(6,5,29) 119.9965 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.9693 -DE/DX = 0.0 ! ! A18 A(5,6,28) 119.8611 -DE/DX = 0.0 ! ! A19 A(7,6,28) 119.1627 -DE/DX = 0.0 ! ! A20 A(6,7,8) 118.1037 -DE/DX = 0.0 ! ! A21 A(6,7,11) 124.0167 -DE/DX = 0.0 ! ! A22 A(8,7,11) 117.7078 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.6696 -DE/DX = 0.0 ! ! A24 A(3,8,9) 119.1241 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.2041 -DE/DX = 0.0 ! ! A26 A(8,9,10) 106.7831 -DE/DX = 0.0 ! ! A27 A(7,11,12) 131.2108 -DE/DX = 0.0 ! ! A28 A(7,11,27) 113.6624 -DE/DX = 0.0 ! ! A29 A(12,11,27) 115.1058 -DE/DX = 0.0 ! ! A30 A(11,12,13) 124.9041 -DE/DX = 0.0 ! ! A31 A(12,13,14) 121.9065 -DE/DX = 0.0 ! ! A32 A(12,13,18) 119.3091 -DE/DX = 0.0 ! ! A33 A(14,13,18) 118.4774 -DE/DX = 0.0 ! ! A34 A(13,14,15) 120.3657 -DE/DX = 0.0 ! ! A35 A(13,14,26) 119.2524 -DE/DX = 0.0 ! ! A36 A(15,14,26) 120.3806 -DE/DX = 0.0 ! ! A37 A(14,15,16) 121.5922 -DE/DX = 0.0 ! ! A38 A(14,15,25) 119.0469 -DE/DX = 0.0 ! ! A39 A(16,15,25) 119.3605 -DE/DX = 0.0 ! ! A40 A(15,16,17) 117.5779 -DE/DX = 0.0 ! ! A41 A(15,16,21) 121.2324 -DE/DX = 0.0 ! ! A42 A(17,16,21) 121.1665 -DE/DX = 0.0 ! ! A43 A(16,17,18) 121.5138 -DE/DX = 0.0 ! ! A44 A(16,17,20) 119.385 -DE/DX = 0.0 ! ! A45 A(18,17,20) 119.0958 -DE/DX = 0.0 ! ! A46 A(13,18,17) 120.4347 -DE/DX = 0.0 ! ! A47 A(13,18,19) 118.8982 -DE/DX = 0.0 ! ! A48 A(17,18,19) 120.6636 -DE/DX = 0.0 ! ! A49 A(16,21,22) 111.5084 -DE/DX = 0.0 ! ! A50 A(16,21,23) 111.4712 -DE/DX = 0.0 ! ! A51 A(16,21,24) 111.564 -DE/DX = 0.0 ! ! A52 A(22,21,23) 107.8622 -DE/DX = 0.0 ! ! A53 A(22,21,24) 107.0702 -DE/DX = 0.0 ! ! A54 A(23,21,24) 107.1253 -DE/DX = 0.0 ! ! D1 D(31,1,2,3) 179.535 -DE/DX = 0.0 ! ! D2 D(32,1,2,3) -61.5606 -DE/DX = 0.0 ! ! D3 D(33,1,2,3) 60.5548 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.9449 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -178.7886 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -179.6302 -DE/DX = 0.0 ! ! D7 D(2,3,4,30) 0.2142 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0861 -DE/DX = 0.0 ! ! D9 D(8,3,4,30) 179.9304 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.6695 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) -0.2118 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.5794 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -179.963 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.459 -DE/DX = 0.0 ! ! D15 D(3,4,5,29) 179.3205 -DE/DX = 0.0 ! ! D16 D(30,4,5,6) 179.6956 -DE/DX = 0.0 ! ! D17 D(30,4,5,29) -0.5249 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.1713 -DE/DX = 0.0 ! ! D19 D(4,5,6,28) 179.2036 -DE/DX = 0.0 ! ! D20 D(29,5,6,7) -179.6066 -DE/DX = 0.0 ! ! D21 D(29,5,6,28) -0.5743 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.4815 -DE/DX = 0.0 ! ! D23 D(5,6,7,11) 175.5985 -DE/DX = 0.0 ! ! D24 D(28,6,7,8) -178.5575 -DE/DX = 0.0 ! ! D25 D(28,6,7,11) -3.4405 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) -0.8516 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 179.6966 -DE/DX = 0.0 ! ! D28 D(11,7,8,3) -176.2807 -DE/DX = 0.0 ! ! D29 D(11,7,8,9) 4.2675 -DE/DX = 0.0 ! ! D30 D(6,7,11,12) 25.7082 -DE/DX = 0.0 ! ! D31 D(6,7,11,27) -152.5134 -DE/DX = 0.0 ! ! D32 D(8,7,11,12) -159.1568 -DE/DX = 0.0 ! ! D33 D(8,7,11,27) 22.6215 -DE/DX = 0.0 ! ! D34 D(3,8,9,10) 2.4048 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) -178.1349 -DE/DX = 0.0 ! ! D36 D(7,11,12,13) 8.4926 -DE/DX = 0.0 ! ! D37 D(27,11,12,13) -173.3062 -DE/DX = 0.0 ! ! D38 D(11,12,13,14) 63.2701 -DE/DX = 0.0 ! ! D39 D(11,12,13,18) -123.1915 -DE/DX = 0.0 ! ! D40 D(12,13,14,15) 174.7083 -DE/DX = 0.0 ! ! D41 D(12,13,14,26) -4.889 -DE/DX = 0.0 ! ! D42 D(18,13,14,15) 1.1182 -DE/DX = 0.0 ! ! D43 D(18,13,14,26) -178.4791 -DE/DX = 0.0 ! ! D44 D(12,13,18,17) -176.0519 -DE/DX = 0.0 ! ! D45 D(12,13,18,19) 4.6211 -DE/DX = 0.0 ! ! D46 D(14,13,18,17) -2.2914 -DE/DX = 0.0 ! ! D47 D(14,13,18,19) 178.3815 -DE/DX = 0.0 ! ! D48 D(13,14,15,16) 0.3237 -DE/DX = 0.0 ! ! D49 D(13,14,15,25) -179.9034 -DE/DX = 0.0 ! ! D50 D(26,14,15,16) 179.9165 -DE/DX = 0.0 ! ! D51 D(26,14,15,25) -0.3106 -DE/DX = 0.0 ! ! D52 D(14,15,16,17) -0.5946 -DE/DX = 0.0 ! ! D53 D(14,15,16,21) -178.8632 -DE/DX = 0.0 ! ! D54 D(25,15,16,17) 179.6332 -DE/DX = 0.0 ! ! D55 D(25,15,16,21) 1.3646 -DE/DX = 0.0 ! ! D56 D(15,16,17,18) -0.5999 -DE/DX = 0.0 ! ! D57 D(15,16,17,20) -179.7543 -DE/DX = 0.0 ! ! D58 D(21,16,17,18) 177.6699 -DE/DX = 0.0 ! ! D59 D(21,16,17,20) -1.4845 -DE/DX = 0.0 ! ! D60 D(15,16,21,22) -149.0035 -DE/DX = 0.0 ! ! D61 D(15,16,21,23) -28.3879 -DE/DX = 0.0 ! ! D62 D(15,16,21,24) 91.3266 -DE/DX = 0.0 ! ! D63 D(17,16,21,22) 32.79 -DE/DX = 0.0 ! ! D64 D(17,16,21,23) 153.4057 -DE/DX = 0.0 ! ! D65 D(17,16,21,24) -86.8798 -DE/DX = 0.0 ! ! D66 D(16,17,18,13) 2.0702 -DE/DX = 0.0 ! ! D67 D(16,17,18,19) -178.6148 -DE/DX = 0.0 ! ! D68 D(20,17,18,13) -178.773 -DE/DX = 0.0 ! ! D69 D(20,17,18,19) 0.542 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011957 -0.796678 -0.069026 2 8 0 -0.025389 -0.642512 1.342504 3 6 0 1.107567 -0.157466 1.953442 4 6 0 2.284094 0.223314 1.322058 5 6 0 3.355960 0.692836 2.096876 6 6 0 3.244434 0.786753 3.475597 7 6 0 2.054917 0.410484 4.135266 8 6 0 0.991021 -0.071469 3.356608 9 8 0 -0.174150 -0.452394 3.949430 10 1 0 -0.757175 -0.777797 3.240376 11 6 0 1.893448 0.394154 5.607587 12 7 0 2.488868 1.053865 6.528436 13 6 0 3.375630 2.122962 6.307559 14 6 0 2.959886 3.318828 5.698729 15 6 0 3.835337 4.397406 5.594516 16 6 0 5.147332 4.327367 6.080711 17 6 0 5.550039 3.131758 6.691683 18 6 0 4.679029 2.053167 6.825415 19 1 0 4.998753 1.141079 7.321212 20 1 0 6.561773 3.046662 7.083428 21 6 0 6.082247 5.510931 5.986204 22 1 0 7.125046 5.191672 5.879575 23 1 0 5.836748 6.148511 5.129733 24 1 0 6.028121 6.141055 6.884664 25 1 0 3.490260 5.314139 5.120225 26 1 0 1.946264 3.395158 5.316179 27 1 0 1.153277 -0.327830 5.959409 28 1 0 4.084126 1.138564 4.061656 29 1 0 4.280756 0.980636 1.606249 30 1 0 2.380505 0.158572 0.243773 31 1 0 -0.990934 -1.195879 -0.339313 32 1 0 0.140995 0.166736 -0.571685 33 1 0 0.769728 -1.499500 -0.384193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419987 0.000000 3 C 2.398396 1.375538 0.000000 4 C 2.871820 2.466532 1.388472 0.000000 5 C 4.272312 3.712917 2.408082 1.403457 0.000000 6 C 5.067118 4.157478 2.788315 2.424344 1.386409 7 C 4.837900 3.638131 2.445485 2.828726 2.434639 8 C 3.642371 2.327186 1.410621 2.428647 2.786399 9 O 4.036437 2.618079 2.390344 3.660959 4.147913 10 H 3.392322 2.038561 2.349100 3.732491 4.515334 11 C 6.105128 4.790360 3.778183 4.306687 3.814872 12 N 7.294185 6.007751 4.930100 5.276184 4.530002 13 C 7.788509 6.623182 5.413206 5.445671 4.446965 14 C 7.683504 6.601573 5.435336 5.403161 4.475048 15 C 8.593945 7.641046 6.437780 6.171167 5.117337 16 C 9.523306 8.596938 7.312166 6.905517 5.682409 17 C 9.595603 8.599083 7.280486 6.925194 5.645758 18 C 8.812507 7.711067 6.432601 6.274633 5.095105 19 H 9.136615 8.010502 6.755775 6.648422 5.494850 20 H 10.447143 9.484667 8.144419 7.711240 6.378357 21 C 10.657910 9.835243 8.552270 8.008690 6.765615 22 H 11.053642 10.283552 8.957558 8.300022 6.982431 23 H 10.462796 9.737851 8.498195 7.888454 6.716913 24 H 11.531197 10.647878 9.391495 8.943153 7.729583 25 H 8.748482 7.881158 6.756049 6.465092 5.524049 26 H 7.099757 5.998357 4.963119 5.111529 4.433250 27 H 6.157891 4.775363 4.009848 4.804948 4.562097 28 H 6.130709 5.239669 3.870939 3.403410 2.142256 29 H 4.938904 4.609452 3.388945 2.154289 1.085721 30 H 2.595038 2.763561 2.154813 1.084521 2.161236 31 H 1.091243 2.016681 3.277001 3.937013 5.328954 32 H 1.097373 2.084870 2.723166 2.860478 4.211175 33 H 1.097416 2.085215 2.716565 2.858790 4.201265 6 7 8 9 10 6 C 0.000000 7 C 1.411273 0.000000 8 C 2.414243 1.403731 0.000000 9 O 3.666976 2.397464 1.361677 0.000000 10 H 4.303025 3.181306 1.889074 0.973942 0.000000 11 C 2.554345 1.481239 2.469430 2.782281 3.742053 12 N 3.156272 2.515853 3.683804 4.001469 4.970224 13 C 3.134115 3.065244 4.382921 4.979374 5.907800 14 C 3.381521 3.423718 4.566844 5.206183 6.053295 15 C 4.227979 4.603787 5.750583 6.504064 7.308617 16 C 4.789947 5.356282 6.636671 7.463688 8.306227 17 C 4.599791 5.114340 6.493691 7.289200 8.183953 18 C 3.857869 4.101374 5.490728 6.172720 7.100647 19 H 4.241690 4.398885 5.766304 6.377067 7.312046 20 H 5.397071 5.996069 7.392239 8.212064 9.108378 21 C 6.055921 6.757211 7.999908 8.879875 9.688414 22 H 6.343625 7.183911 8.467129 9.426516 10.233736 23 H 6.180996 6.943786 8.081657 9.005329 9.747987 24 H 6.931032 7.495664 8.741568 9.516162 10.353338 25 H 4.823117 5.203478 6.193651 6.931924 7.660694 26 H 3.446268 3.211641 4.095107 4.600849 5.388051 27 H 3.432864 2.164616 2.620424 2.411969 3.353422 28 H 1.082738 2.157130 3.395375 4.547159 5.271162 29 H 2.146163 3.416922 3.872084 5.233570 5.580610 30 H 3.403773 3.913206 3.416625 4.542183 4.438632 31 H 6.035123 5.646191 4.341921 4.428682 3.611594 32 H 5.137727 5.087032 4.026260 4.574179 4.028729 33 H 5.123387 5.072007 4.010216 4.557150 3.998724 11 12 13 14 15 11 C 0.000000 12 N 1.279729 0.000000 13 C 2.382352 1.406450 0.000000 14 C 3.114372 2.457708 1.404853 0.000000 15 C 4.449397 3.723500 2.427520 1.393056 0.000000 16 C 5.126575 4.240719 2.837214 2.438848 1.400936 17 C 4.694720 3.703384 2.427606 2.780260 2.397049 18 C 3.463364 2.425614 1.404242 2.413871 2.778918 19 H 3.624545 2.633556 2.150840 3.395883 3.865059 20 H 5.568408 4.568130 3.406861 3.868470 3.387451 21 C 6.623503 5.750810 4.348261 3.825846 2.538102 22 H 7.103504 6.247928 4.863976 4.570428 3.396219 23 H 6.992180 6.254605 4.863066 4.075193 2.699637 24 H 7.193978 6.207472 4.849106 4.334222 3.084331 25 H 5.195535 4.597367 3.406833 2.144115 1.088315 26 H 3.015582 2.691772 2.155087 1.086094 2.156518 27 H 1.092196 2.004165 3.326626 4.077978 5.445590 28 H 2.782647 2.938882 2.552467 2.949148 3.609932 29 H 4.696158 5.238716 4.922039 4.894919 5.270578 30 H 5.391032 6.349038 6.451248 6.330833 6.979593 31 H 6.798050 8.020994 8.617569 8.511727 9.475656 32 H 6.426991 7.530685 7.849438 7.563062 8.340790 33 H 6.383580 7.567004 8.043164 8.063188 8.939599 16 17 18 19 20 16 C 0.000000 17 C 1.401763 0.000000 18 C 2.438417 1.392803 0.000000 19 H 3.422477 2.159404 1.086251 0.000000 20 H 2.155525 1.088261 2.144371 2.476050 0.000000 21 C 1.511232 2.537993 3.824843 4.695935 2.739793 22 H 2.167679 2.717244 4.089966 4.796534 2.523411 23 H 2.167077 3.409206 4.581211 5.529845 3.736850 24 H 2.170621 3.053142 4.305159 5.123469 3.146357 25 H 2.154563 3.387471 3.867142 4.953214 4.292996 26 H 3.420579 3.866340 3.398050 4.291703 4.954548 27 H 6.134985 5.642383 4.341663 4.335883 6.473209 28 H 3.921154 3.610923 2.971325 3.385447 4.348641 29 H 5.654412 5.665690 5.343092 5.762123 6.282594 30 H 7.687915 7.775688 7.224314 7.609907 8.520854 31 H 10.459506 10.533170 9.697325 10.001068 11.407876 32 H 9.307450 9.529199 8.880848 9.319065 10.398131 33 H 9.742216 9.714316 8.937702 9.177721 10.487170 21 22 23 24 25 21 C 0.000000 22 H 1.095777 0.000000 23 H 1.095591 1.771303 0.000000 24 H 1.098735 1.764874 1.765351 0.000000 25 H 2.739898 3.715277 2.490437 3.199652 0.000000 26 H 4.693803 5.510414 4.769862 5.163493 2.470792 27 H 7.641111 8.132238 8.035313 8.152710 6.164214 28 H 5.178219 5.383280 5.414059 6.064108 4.348410 29 H 6.553849 6.639588 6.445385 7.585834 5.634906 30 H 8.679064 8.922165 8.467443 9.653841 7.182703 31 H 11.619955 12.055891 11.422249 12.461283 9.605623 32 H 10.337543 10.753869 10.036404 11.222651 8.373241 33 H 10.860522 11.153324 10.703744 11.784102 9.172000 26 27 28 29 30 26 H 0.000000 27 H 3.860467 0.000000 28 H 3.352089 3.787038 0.000000 29 H 5.004333 5.517536 2.468325 0.000000 30 H 6.032691 5.866103 4.294059 2.478525 0.000000 31 H 7.854256 6.710071 7.111567 6.026039 3.679827 32 H 6.953319 6.627556 6.161216 4.747994 2.383368 33 H 7.605008 6.462291 6.140862 4.737114 2.395442 31 32 33 31 H 0.000000 32 H 1.786611 0.000000 33 H 1.787213 1.790755 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 -5.345917 -1.274082 -0.329262 2 8 0 -4.414066 -0.207431 -0.430619 3 6 0 -3.133148 -0.418967 0.023921 4 6 0 -2.636776 -1.596269 0.567455 5 6 0 -1.300057 -1.643973 0.992423 6 6 0 -0.477263 -0.535413 0.865002 7 6 0 -0.961331 0.668250 0.309517 8 6 0 -2.302881 0.714564 -0.101045 9 8 0 -2.816225 1.856216 -0.637022 10 1 0 -3.756473 1.682072 -0.821877 11 6 0 -0.172271 1.919111 0.227061 12 7 0 1.091246 2.117677 0.184599 13 6 0 2.060047 1.108543 0.039083 14 6 0 2.131756 0.308754 -1.113656 15 6 0 3.169989 -0.606391 -1.272361 16 6 0 4.163731 -0.765183 -0.297740 17 6 0 4.086111 0.041923 0.845717 18 6 0 3.068205 0.978649 1.007919 19 1 0 3.033988 1.612548 1.889362 20 1 0 4.845072 -0.054208 1.619700 21 6 0 5.300496 -1.742298 -0.489662 22 1 0 5.644016 -2.151891 0.466870 23 1 0 5.004040 -2.582091 -1.127769 24 1 0 6.167685 -1.264439 -0.965952 25 1 0 3.205521 -1.213966 -2.174592 26 1 0 1.372346 0.416683 -1.882583 27 1 0 -0.783778 2.824069 0.229012 28 1 0 0.548253 -0.582809 1.209081 29 1 0 -0.912951 -2.560080 1.427952 30 1 0 -3.270190 -2.470911 0.667322 31 1 0 -6.285920 -0.894282 -0.732942 32 1 0 -5.020489 -2.142056 -0.916582 33 1 0 -5.491648 -1.575965 0.715702 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9972795 0.1969801 0.1784844 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19919 -19.18260 -14.32327 -10.25752 -10.25649 Alpha occ. eigenvalues -- -10.25510 -10.22909 -10.20869 -10.20073 -10.19920 Alpha occ. eigenvalues -- -10.19071 -10.18950 -10.18267 -10.17686 -10.17666 Alpha occ. eigenvalues -- -10.17602 -10.17527 -10.17434 -1.08952 -1.05728 Alpha occ. eigenvalues -- -0.92122 -0.85510 -0.83569 -0.77248 -0.75985 Alpha occ. eigenvalues -- -0.74834 -0.73156 -0.70881 -0.68376 -0.63756 Alpha occ. eigenvalues -- -0.61562 -0.59735 -0.59213 -0.56165 -0.55020 Alpha occ. eigenvalues -- -0.52865 -0.50115 -0.48633 -0.48511 -0.46085 Alpha occ. eigenvalues -- -0.45832 -0.45399 -0.44576 -0.43483 -0.42019 Alpha occ. eigenvalues -- -0.41501 -0.40834 -0.40627 -0.40038 -0.38605 Alpha occ. eigenvalues -- -0.38068 -0.35978 -0.35528 -0.35291 -0.34751 Alpha occ. eigenvalues -- -0.34400 -0.33471 -0.32922 -0.30577 -0.27047 Alpha occ. eigenvalues -- -0.24279 -0.23496 -0.21495 -0.19700 Alpha virt. eigenvalues -- -0.04246 0.00505 0.01643 0.01930 0.05352 Alpha virt. eigenvalues -- 0.06830 0.08681 0.10809 0.11689 0.13089 Alpha virt. eigenvalues -- 0.13461 0.14240 0.14483 0.15261 0.15467 Alpha virt. eigenvalues -- 0.16229 0.17345 0.17977 0.18322 0.18908 Alpha virt. eigenvalues -- 0.19150 0.20606 0.20999 0.21483 0.24132 Alpha virt. eigenvalues -- 0.24744 0.26751 0.27864 0.31128 0.32051 Alpha virt. eigenvalues -- 0.33948 0.34279 0.34615 0.36163 0.37529 Alpha virt. eigenvalues -- 0.39386 0.43180 0.48402 0.48737 0.49325 Alpha virt. eigenvalues -- 0.50118 0.51122 0.51386 0.52457 0.53355 Alpha virt. eigenvalues -- 0.53677 0.54087 0.55099 0.56168 0.56436 Alpha virt. eigenvalues -- 0.57424 0.58420 0.59028 0.60411 0.60631 Alpha virt. eigenvalues -- 0.61050 0.61168 0.61826 0.62663 0.63552 Alpha virt. eigenvalues -- 0.64028 0.65060 0.65298 0.65893 0.67155 Alpha virt. eigenvalues -- 0.69580 0.70833 0.71090 0.71789 0.73417 Alpha virt. eigenvalues -- 0.74471 0.74700 0.75809 0.79328 0.79824 Alpha virt. eigenvalues -- 0.81138 0.81542 0.82749 0.84248 0.84472 Alpha virt. eigenvalues -- 0.85209 0.86007 0.86562 0.87036 0.87667 Alpha virt. eigenvalues -- 0.88194 0.89481 0.89841 0.91318 0.91450 Alpha virt. eigenvalues -- 0.92213 0.92799 0.94772 0.96142 0.96433 Alpha virt. eigenvalues -- 0.96881 0.98889 0.99502 1.00931 1.02706 Alpha virt. eigenvalues -- 1.03586 1.05471 1.06297 1.07217 1.08415 Alpha virt. eigenvalues -- 1.08786 1.12327 1.14140 1.16167 1.17108 Alpha virt. eigenvalues -- 1.19760 1.20453 1.21096 1.23016 1.24920 Alpha virt. eigenvalues -- 1.27483 1.28332 1.29979 1.32907 1.33847 Alpha virt. eigenvalues -- 1.36812 1.37735 1.39748 1.41083 1.42094 Alpha virt. eigenvalues -- 1.45046 1.46482 1.46639 1.47049 1.47179 Alpha virt. eigenvalues -- 1.48392 1.49996 1.50353 1.50738 1.52976 Alpha virt. eigenvalues -- 1.54727 1.61931 1.63259 1.66699 1.72620 Alpha virt. eigenvalues -- 1.74354 1.75375 1.76374 1.78527 1.81104 Alpha virt. eigenvalues -- 1.82053 1.82516 1.84199 1.85184 1.87556 Alpha virt. eigenvalues -- 1.88293 1.89989 1.91752 1.92024 1.92850 Alpha virt. eigenvalues -- 1.94066 1.94865 1.97722 1.98443 1.99741 Alpha virt. eigenvalues -- 2.00703 2.02500 2.04934 2.06361 2.06998 Alpha virt. eigenvalues -- 2.08338 2.10369 2.12394 2.13805 2.14832 Alpha virt. eigenvalues -- 2.16986 2.17418 2.20836 2.22084 2.23422 Alpha virt. eigenvalues -- 2.23906 2.25400 2.27187 2.28477 2.29551 Alpha virt. eigenvalues -- 2.32488 2.32526 2.33312 2.34448 2.35889 Alpha virt. eigenvalues -- 2.37726 2.38764 2.42331 2.43606 2.46865 Alpha virt. eigenvalues -- 2.50146 2.50711 2.54259 2.57941 2.61042 Alpha virt. eigenvalues -- 2.62283 2.63364 2.66216 2.66843 2.67643 Alpha virt. eigenvalues -- 2.68610 2.69924 2.75406 2.77998 2.80988 Alpha virt. eigenvalues -- 2.81301 2.82060 2.84735 2.87800 2.90171 Alpha virt. eigenvalues -- 2.92672 3.01347 3.05221 3.10593 3.19551 Alpha virt. eigenvalues -- 3.27310 3.42558 3.44517 3.95096 4.08324 Alpha virt. eigenvalues -- 4.08759 4.10052 4.13607 4.14560 4.17972 Alpha virt. eigenvalues -- 4.19410 4.19964 4.26312 4.28760 4.32820 Alpha virt. eigenvalues -- 4.36398 4.42093 4.47377 4.58041 4.74161 Alpha virt. eigenvalues -- 4.94807 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.885124 0.246006 -0.040130 -0.004300 0.000156 0.000008 2 O 0.246006 8.267019 0.241342 -0.067476 0.003591 0.000179 3 C -0.040130 0.241342 4.794922 0.458544 0.006746 -0.053911 4 C -0.004300 -0.067476 0.458544 5.094389 0.485011 -0.028367 5 C 0.000156 0.003591 0.006746 0.485011 4.890455 0.529396 6 C 0.000008 0.000179 -0.053911 -0.028367 0.529396 4.990810 7 C -0.000096 0.003307 -0.037482 -0.039609 -0.015629 0.525913 8 C 0.004324 -0.048713 0.399278 -0.035110 -0.044778 -0.038271 9 O 0.000316 -0.012979 -0.071898 0.005221 -0.000209 0.004041 10 H -0.001426 0.031973 -0.015708 0.001568 -0.000125 -0.000058 11 C 0.000002 -0.000051 0.009502 -0.000331 0.006452 -0.063857 12 N -0.000000 0.000000 -0.000172 0.000005 0.000101 -0.009512 13 C 0.000000 0.000000 -0.000002 -0.000005 0.000136 0.000547 14 C 0.000000 -0.000000 0.000007 0.000001 0.000057 0.000905 15 C -0.000000 -0.000000 0.000000 0.000000 -0.000063 -0.000135 16 C -0.000000 0.000000 -0.000000 -0.000000 -0.000007 0.000069 17 C 0.000000 -0.000000 -0.000000 0.000000 0.000003 -0.000279 18 C 0.000000 -0.000000 0.000000 0.000001 0.000056 -0.003091 19 H 0.000000 -0.000000 0.000000 0.000000 0.000003 0.000022 20 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000003 21 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 22 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 25 H 0.000000 -0.000000 0.000000 -0.000000 0.000001 0.000006 26 H 0.000000 -0.000000 0.000009 -0.000001 -0.000040 0.000015 27 H -0.000000 0.000005 0.000216 -0.000047 -0.000070 0.003576 28 H -0.000000 0.000001 0.000227 0.005147 -0.039908 0.353752 29 H -0.000008 -0.000045 0.003287 -0.040666 0.359338 -0.035677 30 H 0.006022 -0.007054 -0.045413 0.353567 -0.035188 0.004329 31 H 0.385943 -0.032560 0.003125 0.000119 -0.000000 0.000000 32 H 0.366689 -0.035482 -0.004146 0.004750 -0.000097 -0.000008 33 H 0.366259 -0.035630 -0.003983 0.005061 -0.000111 -0.000005 7 8 9 10 11 12 1 C -0.000096 0.004324 0.000316 -0.001426 0.000002 -0.000000 2 O 0.003307 -0.048713 -0.012979 0.031973 -0.000051 0.000000 3 C -0.037482 0.399278 -0.071898 -0.015708 0.009502 -0.000172 4 C -0.039609 -0.035110 0.005221 0.001568 -0.000331 0.000005 5 C -0.015629 -0.044778 -0.000209 -0.000125 0.006452 0.000101 6 C 0.525913 -0.038271 0.004041 -0.000058 -0.063857 -0.009512 7 C 4.945373 0.482580 -0.067967 0.005208 0.273643 -0.042572 8 C 0.482580 4.791147 0.313316 -0.035074 -0.026082 0.004420 9 O -0.067967 0.313316 8.230519 0.244354 -0.004003 0.000190 10 H 0.005208 -0.035074 0.244354 0.339494 -0.000060 0.000005 11 C 0.273643 -0.026082 -0.004003 -0.000060 4.934493 0.558599 12 N -0.042572 0.004420 0.000190 0.000005 0.558599 6.843894 13 C -0.012812 0.000176 -0.000004 0.000000 -0.058346 0.258452 14 C 0.000715 -0.000396 -0.000000 0.000000 -0.004556 -0.065183 15 C -0.000103 0.000001 0.000000 0.000000 0.000013 0.005404 16 C 0.000011 0.000000 -0.000000 0.000000 0.000016 0.000401 17 C -0.000001 0.000000 -0.000000 0.000000 -0.000135 0.004817 18 C 0.001062 -0.000026 0.000000 -0.000000 0.001477 -0.062844 19 H 0.000009 -0.000002 0.000000 -0.000000 0.001193 -0.002822 20 H 0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.000106 21 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000001 22 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 23 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 24 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 H -0.000001 -0.000000 -0.000000 -0.000000 -0.000003 -0.000112 26 H 0.001890 -0.000114 -0.000005 -0.000000 0.004337 -0.007763 27 H -0.078572 -0.006029 0.008468 -0.000128 0.376223 -0.053172 28 H -0.040162 0.005352 -0.000045 0.000005 -0.010466 -0.000570 29 H 0.003655 0.000929 0.000001 0.000000 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0.004817 -0.062844 13 C 4.659575 0.517786 -0.012358 -0.029009 -0.016229 0.523003 14 C 0.517786 5.008738 0.487663 -0.027332 -0.050701 -0.051962 15 C -0.012358 0.487663 4.978191 0.551231 -0.021735 -0.050008 16 C -0.029009 -0.027332 0.551231 4.621002 0.546036 -0.027121 17 C -0.016229 -0.050701 -0.021735 0.546036 4.979384 0.494245 18 C 0.523003 -0.051962 -0.050008 -0.027121 0.494245 5.002240 19 H -0.042015 0.006595 0.000419 0.003926 -0.041225 0.349589 20 H 0.003799 0.000523 0.006228 -0.046301 0.353479 -0.043229 21 C 0.000270 0.007366 -0.062258 0.353043 -0.063896 0.007015 22 H -0.000000 -0.000155 0.002693 -0.028054 -0.002978 0.000108 23 H 0.000007 0.000117 -0.002836 -0.028329 0.002936 -0.000167 24 H 0.000061 -0.000192 -0.001556 -0.026611 -0.001722 -0.000154 25 H 0.003643 -0.042338 0.351322 -0.045294 0.006177 0.000633 26 H -0.041353 0.351953 -0.040467 0.003683 0.000558 0.005943 27 H 0.006145 -0.000104 0.000007 0.000000 0.000003 -0.000327 28 H 0.007116 -0.000790 -0.000605 0.000040 0.001025 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11 C -0.000003 0.004337 0.376223 -0.010466 -0.000145 0.000010 12 N -0.000112 -0.007763 -0.053172 -0.000570 0.000004 0.000000 13 C 0.003643 -0.041353 0.006145 0.007116 0.000010 0.000000 14 C -0.042338 0.351953 -0.000104 -0.000790 -0.000008 0.000000 15 C 0.351322 -0.040467 0.000007 -0.000605 0.000002 0.000000 16 C -0.045294 0.003683 0.000000 0.000040 0.000000 -0.000000 17 C 0.006177 0.000558 0.000003 0.001025 -0.000001 0.000000 18 C 0.000633 0.005943 -0.000327 0.005556 -0.000005 0.000000 19 H 0.000020 -0.000177 -0.000052 0.000077 -0.000000 -0.000000 20 H -0.000201 0.000018 -0.000000 0.000005 -0.000000 0.000000 21 C -0.009784 -0.000170 0.000000 -0.000003 0.000000 0.000000 22 H 0.000038 0.000003 -0.000000 0.000000 -0.000000 0.000000 23 H 0.005483 -0.000006 -0.000000 -0.000000 0.000000 0.000000 24 H 0.000458 0.000001 0.000000 0.000000 0.000000 -0.000000 25 H 0.617127 -0.005686 -0.000000 0.000001 -0.000000 0.000000 26 H -0.005686 0.597130 -0.000162 0.000050 -0.000001 0.000000 27 H -0.000000 -0.000162 0.580876 -0.000076 0.000003 0.000000 28 H 0.000001 0.000050 -0.000076 0.559983 -0.005342 -0.000172 29 H -0.000000 -0.000001 0.000003 -0.005342 0.586439 -0.005157 30 H 0.000000 0.000000 0.000000 -0.000172 -0.005157 0.585173 31 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000064 32 H -0.000000 0.000000 -0.000000 0.000000 0.000003 0.001400 33 H 0.000000 -0.000000 0.000000 -0.000000 0.000002 0.001386 31 32 33 1 C 0.385943 0.366689 0.366259 2 O -0.032560 -0.035482 -0.035630 3 C 0.003125 -0.004146 -0.003983 4 C 0.000119 0.004750 0.005061 5 C -0.000000 -0.000097 -0.000111 6 C 0.000000 -0.000008 -0.000005 7 C 0.000004 0.000000 -0.000007 8 C 0.000044 -0.000264 -0.000212 9 O 0.000010 -0.000022 -0.000019 10 H -0.000157 0.000127 0.000109 11 C -0.000000 0.000000 -0.000000 12 N 0.000000 0.000000 -0.000000 13 C -0.000000 -0.000000 0.000000 14 C 0.000000 0.000000 -0.000000 15 C 0.000000 0.000000 -0.000000 16 C 0.000000 -0.000000 0.000000 17 C 0.000000 -0.000000 0.000000 18 C -0.000000 0.000000 -0.000000 19 H -0.000000 0.000000 0.000000 20 H -0.000000 0.000000 -0.000000 21 C -0.000000 -0.000000 0.000000 22 H -0.000000 0.000000 -0.000000 23 H -0.000000 0.000000 -0.000000 24 H 0.000000 -0.000000 0.000000 25 H -0.000000 -0.000000 0.000000 26 H -0.000000 0.000000 -0.000000 27 H -0.000000 -0.000000 0.000000 28 H -0.000000 0.000000 -0.000000 29 H -0.000000 0.000003 0.000002 30 H -0.000064 0.001400 0.001386 31 H 0.530966 -0.030860 -0.030626 32 H -0.030860 0.585213 -0.047775 33 H -0.030626 -0.047775 0.585275 Mulliken charges: 1 1 C -0.214890 2 O -0.553432 3 C 0.355638 4 C -0.197473 5 C -0.145277 6 C -0.180394 7 C 0.090938 8 C 0.230557 9 O -0.649240 10 H 0.429904 11 C 0.002076 12 N -0.431462 13 C 0.231409 14 C -0.138709 15 C -0.191049 16 C 0.178601 17 C -0.189762 18 C -0.151992 19 H 0.129806 20 H 0.118798 21 C -0.529108 22 H 0.152666 23 H 0.152111 24 H 0.162639 25 H 0.118513 26 H 0.130357 27 H 0.163215 28 H 0.159802 29 H 0.133382 30 H 0.137570 31 H 0.174056 32 H 0.160472 33 H 0.160277 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.279914 2 O -0.553432 3 C 0.355638 4 C -0.059903 5 C -0.011895 6 C -0.020592 7 C 0.090938 8 C 0.230557 9 O -0.219336 11 C 0.165292 12 N -0.431462 13 C 0.231409 14 C -0.008352 15 C -0.072536 16 C 0.178601 17 C -0.070963 18 C -0.022186 21 C -0.061692 Electronic spatial extent (au): = 6076.9413 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9979 Y= -3.5742 Z= 0.1201 Tot= 5.3640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.5110 YY= -105.6719 ZZ= -102.7897 XY= 1.0331 XZ= 3.2002 YZ= 0.6861 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.4799 YY= -9.6811 ZZ= -6.7988 XY= 1.0331 XZ= 3.2002 YZ= 0.6861 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -150.4384 YYY= -20.1219 ZZZ= -9.1450 XYY= -36.7777 XXY= -44.6973 XXZ= -5.7806 XZZ= -3.1859 YZZ= 0.8718 YYZ= 2.0623 XYZ= 7.1754 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5626.5080 YYYY= -1156.1671 ZZZZ= -444.9910 XXXY= 60.2162 XXXZ= 133.9103 YYYX= -17.7666 YYYZ= -9.3108 ZZZX= 33.1298 ZZZY= 5.4828 XXYY= -1209.1126 XXZZ= -1133.2290 YYZZ= -255.0793 XXYZ= 9.3530 YYXZ= 5.6030 ZZXY= -10.2019 N-N= 1.214974749233D+03 E-N=-4.256475871988D+03 KE= 7.783913598901D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-31G(d)\C15H15N1O2\BESSELMAN\22-Jan- 2024\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C15H15O2N Z-imin e o-vanilin p-toluidine conformer 2\\0,1\C,-0.0119572541,-0.7966778529 ,-0.0690259917\O,-0.0253889586,-0.6425115554,1.3425038235\C,1.10756671 92,-0.1574660383,1.9534423273\C,2.2840935812,0.223314343,1.3220578948\ C,3.3559599225,0.6928359714,2.096875568\C,3.2444335354,0.7867532427,3. 475596522\C,2.0549173307,0.4104843821,4.1352658493\C,0.9910213827,-0.0 714685605,3.3566080991\O,-0.1741496607,-0.4523939278,3.9494295074\H,-0 .7571753116,-0.7777972504,3.2403761024\C,1.8934479846,0.3941538132,5.6 075869703\N,2.4888684752,1.0538650158,6.5284358584\C,3.3756301211,2.12 29624489,6.3075585619\C,2.9598856391,3.3188279285,5.6987287475\C,3.835 3366542,4.3974063764,5.5945164989\C,5.1473317955,4.3273666094,6.080711 4067\C,5.5500387343,3.1317578828,6.6916832941\C,4.6790294689,2.0531667 214,6.8254148444\H,4.998752681,1.141078815,7.3212116221\H,6.5617728912 ,3.0466622394,7.0834280949\C,6.0822466723,5.510930591,5.9862037646\H,7 .1250462852,5.1916715434,5.8795750764\H,5.8367484751,6.1485106711,5.12 97331687\H,6.0281206665,6.1410554215,6.8846644043\H,3.490259788,5.3141 393565,5.1202248889\H,1.9462637379,3.3951576748,5.3161792104\H,1.15327 73777,-0.3278299939,5.9594088627\H,4.0841263808,1.1385642492,4.0616557 734\H,4.2807556373,0.9806360735,1.6062491118\H,2.3805048792,0.15857165 75,0.2437729398\H,-0.9909338593,-1.1958790935,-0.339313156\H,0.1409946 71,0.166736163,-0.5716847213\H,0.7697283992,-1.4994999426,-0.384192853 1\\Version=ES64L-G16RevC.01\State=1-A\HF=-785.7994935\RMSD=2.909e-09\R MSF=1.686e-06\Dipole=-0.2368969,-0.3356087,-2.0699887\Quadrupole=1.216 9154,-1.9019704,0.685055,4.7285352,8.0875887,5.4495815\PG=C01 [X(C15H1 5N1O2)]\\@ The archive entry for this job was punched. IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 0 hours 58 minutes 21.9 seconds. Elapsed time: 0 days 0 hours 58 minutes 34.1 seconds. File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 22 12:12:29 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/93704/Gau-91857.chk" --------------------------------------------------- C15H15O2N Z-imine o-vanilin p-toluidine conformer 2 --------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0119572541,-0.7966778529,-0.0690259917 O,0,-0.0253889586,-0.6425115554,1.3425038235 C,0,1.1075667192,-0.1574660383,1.9534423273 C,0,2.2840935812,0.223314343,1.3220578948 C,0,3.3559599225,0.6928359714,2.096875568 C,0,3.2444335354,0.7867532427,3.475596522 C,0,2.0549173307,0.4104843821,4.1352658493 C,0,0.9910213827,-0.0714685605,3.3566080991 O,0,-0.1741496607,-0.4523939278,3.9494295074 H,0,-0.7571753116,-0.7777972504,3.2403761024 C,0,1.8934479846,0.3941538132,5.6075869703 N,0,2.4888684752,1.0538650158,6.5284358584 C,0,3.3756301211,2.1229624489,6.3075585619 C,0,2.9598856391,3.3188279285,5.6987287475 C,0,3.8353366542,4.3974063764,5.5945164989 C,0,5.1473317955,4.3273666094,6.0807114067 C,0,5.5500387343,3.1317578828,6.6916832941 C,0,4.6790294689,2.0531667214,6.8254148444 H,0,4.998752681,1.141078815,7.3212116221 H,0,6.5617728912,3.0466622394,7.0834280949 C,0,6.0822466723,5.510930591,5.9862037646 H,0,7.1250462852,5.1916715434,5.8795750764 H,0,5.8367484751,6.1485106711,5.1297331687 H,0,6.0281206665,6.1410554215,6.8846644043 H,0,3.490259788,5.3141393565,5.1202248889 H,0,1.9462637379,3.3951576748,5.3161792104 H,0,1.1532773777,-0.3278299939,5.9594088627 H,0,4.0841263808,1.1385642492,4.0616557734 H,0,4.2807556373,0.9806360735,1.6062491118 H,0,2.3805048792,0.1585716575,0.2437729398 H,0,-0.9909338593,-1.1958790935,-0.339313156 H,0,0.140994671,0.166736163,-0.5716847213 H,0,0.7697283992,-1.4994999426,-0.3841928531 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.42 calculate D2E/DX2 analytically ! ! R2 R(1,31) 1.0912 calculate D2E/DX2 analytically ! ! R3 R(1,32) 1.0974 calculate D2E/DX2 analytically ! ! R4 R(1,33) 1.0974 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3755 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3885 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4106 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4035 calculate D2E/DX2 analytically ! ! R9 R(4,30) 1.0845 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3864 calculate D2E/DX2 analytically ! ! R11 R(5,29) 1.0857 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4113 calculate D2E/DX2 analytically ! ! R13 R(6,28) 1.0827 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4037 calculate D2E/DX2 analytically ! ! R15 R(7,11) 1.4812 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3617 calculate D2E/DX2 analytically ! ! R17 R(9,10) 0.9739 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.2797 calculate D2E/DX2 analytically ! ! R19 R(11,27) 1.0922 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.4065 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.4049 calculate D2E/DX2 analytically ! ! R22 R(13,18) 1.4042 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.3931 calculate D2E/DX2 analytically ! ! R24 R(14,26) 1.0861 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.4009 calculate D2E/DX2 analytically ! ! R26 R(15,25) 1.0883 calculate D2E/DX2 analytically ! ! R27 R(16,17) 1.4018 calculate D2E/DX2 analytically ! ! R28 R(16,21) 1.5112 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3928 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.0883 calculate D2E/DX2 analytically ! ! R31 R(18,19) 1.0863 calculate D2E/DX2 analytically ! ! R32 R(21,22) 1.0958 calculate D2E/DX2 analytically ! ! R33 R(21,23) 1.0956 calculate D2E/DX2 analytically ! ! R34 R(21,24) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,31) 106.1077 calculate D2E/DX2 analytically ! ! A2 A(2,1,32) 111.182 calculate D2E/DX2 analytically ! ! A3 A(2,1,33) 111.2076 calculate D2E/DX2 analytically ! ! A4 A(31,1,32) 109.4359 calculate D2E/DX2 analytically ! ! A5 A(31,1,33) 109.4873 calculate D2E/DX2 analytically ! ! A6 A(32,1,33) 109.3553 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.1637 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 126.3457 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 113.2813 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 120.3724 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.1994 calculate D2E/DX2 analytically ! ! A12 A(3,4,30) 120.7354 calculate D2E/DX2 analytically ! ! A13 A(5,4,30) 120.0649 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 120.68 calculate D2E/DX2 analytically ! ! A15 A(4,5,29) 119.3232 calculate D2E/DX2 analytically ! ! A16 A(6,5,29) 119.9965 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 120.9693 calculate D2E/DX2 analytically ! ! A18 A(5,6,28) 119.8611 calculate D2E/DX2 analytically ! ! A19 A(7,6,28) 119.1627 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 118.1037 calculate D2E/DX2 analytically ! ! A21 A(6,7,11) 124.0167 calculate D2E/DX2 analytically ! ! A22 A(8,7,11) 117.7078 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 120.6696 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 119.1241 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.2041 calculate D2E/DX2 analytically ! ! A26 A(8,9,10) 106.7831 calculate D2E/DX2 analytically ! ! A27 A(7,11,12) 131.2108 calculate D2E/DX2 analytically ! ! A28 A(7,11,27) 113.6624 calculate D2E/DX2 analytically ! ! A29 A(12,11,27) 115.1058 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 124.9041 calculate D2E/DX2 analytically ! ! A31 A(12,13,14) 121.9065 calculate D2E/DX2 analytically ! ! A32 A(12,13,18) 119.3091 calculate D2E/DX2 analytically ! ! A33 A(14,13,18) 118.4774 calculate D2E/DX2 analytically ! ! A34 A(13,14,15) 120.3657 calculate D2E/DX2 analytically ! ! A35 A(13,14,26) 119.2524 calculate D2E/DX2 analytically ! ! A36 A(15,14,26) 120.3806 calculate D2E/DX2 analytically ! ! A37 A(14,15,16) 121.5922 calculate D2E/DX2 analytically ! ! A38 A(14,15,25) 119.0469 calculate D2E/DX2 analytically ! ! A39 A(16,15,25) 119.3605 calculate D2E/DX2 analytically ! ! A40 A(15,16,17) 117.5779 calculate D2E/DX2 analytically ! ! A41 A(15,16,21) 121.2324 calculate D2E/DX2 analytically ! ! A42 A(17,16,21) 121.1665 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 121.5138 calculate D2E/DX2 analytically ! ! A44 A(16,17,20) 119.385 calculate D2E/DX2 analytically ! ! A45 A(18,17,20) 119.0958 calculate D2E/DX2 analytically ! ! A46 A(13,18,17) 120.4347 calculate D2E/DX2 analytically ! ! A47 A(13,18,19) 118.8982 calculate D2E/DX2 analytically ! ! A48 A(17,18,19) 120.6636 calculate D2E/DX2 analytically ! ! A49 A(16,21,22) 111.5084 calculate D2E/DX2 analytically ! ! A50 A(16,21,23) 111.4712 calculate D2E/DX2 analytically ! ! A51 A(16,21,24) 111.564 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 107.8622 calculate D2E/DX2 analytically ! ! A53 A(22,21,24) 107.0702 calculate D2E/DX2 analytically ! ! A54 A(23,21,24) 107.1253 calculate D2E/DX2 analytically ! ! D1 D(31,1,2,3) 179.535 calculate D2E/DX2 analytically ! ! D2 D(32,1,2,3) -61.5606 calculate D2E/DX2 analytically ! ! D3 D(33,1,2,3) 60.5548 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 0.9449 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) -178.7886 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -179.6302 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,30) 0.2142 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) 0.0861 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,30) 179.9304 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) -179.6695 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) -0.2118 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.5794 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) -179.963 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) -0.459 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,29) 179.3205 calculate D2E/DX2 analytically ! ! D16 D(30,4,5,6) 179.6956 calculate D2E/DX2 analytically ! ! D17 D(30,4,5,29) -0.5249 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.1713 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,28) 179.2036 calculate D2E/DX2 analytically ! ! D20 D(29,5,6,7) -179.6066 calculate D2E/DX2 analytically ! ! D21 D(29,5,6,28) -0.5743 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 0.4815 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,11) 175.5985 calculate D2E/DX2 analytically ! ! D24 D(28,6,7,8) -178.5575 calculate D2E/DX2 analytically ! ! D25 D(28,6,7,11) -3.4405 calculate D2E/DX2 analytically ! ! D26 D(6,7,8,3) -0.8516 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,9) 179.6966 calculate D2E/DX2 analytically ! ! D28 D(11,7,8,3) -176.2807 calculate D2E/DX2 analytically ! ! D29 D(11,7,8,9) 4.2675 calculate D2E/DX2 analytically ! ! D30 D(6,7,11,12) 25.7082 calculate D2E/DX2 analytically ! ! D31 D(6,7,11,27) -152.5134 calculate D2E/DX2 analytically ! ! D32 D(8,7,11,12) -159.1568 calculate D2E/DX2 analytically ! ! D33 D(8,7,11,27) 22.6215 calculate D2E/DX2 analytically ! ! D34 D(3,8,9,10) 2.4048 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,10) -178.1349 calculate D2E/DX2 analytically ! ! D36 D(7,11,12,13) 8.4926 calculate D2E/DX2 analytically ! ! D37 D(27,11,12,13) -173.3062 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,14) 63.2701 calculate D2E/DX2 analytically ! ! D39 D(11,12,13,18) -123.1915 calculate D2E/DX2 analytically ! ! D40 D(12,13,14,15) 174.7083 calculate D2E/DX2 analytically ! ! D41 D(12,13,14,26) -4.889 calculate D2E/DX2 analytically ! ! D42 D(18,13,14,15) 1.1182 calculate D2E/DX2 analytically ! ! D43 D(18,13,14,26) -178.4791 calculate D2E/DX2 analytically ! ! D44 D(12,13,18,17) -176.0519 calculate D2E/DX2 analytically ! ! D45 D(12,13,18,19) 4.6211 calculate D2E/DX2 analytically ! ! D46 D(14,13,18,17) -2.2914 calculate D2E/DX2 analytically ! ! D47 D(14,13,18,19) 178.3815 calculate D2E/DX2 analytically ! ! D48 D(13,14,15,16) 0.3237 calculate D2E/DX2 analytically ! ! D49 D(13,14,15,25) -179.9034 calculate D2E/DX2 analytically ! ! D50 D(26,14,15,16) 179.9165 calculate D2E/DX2 analytically ! ! D51 D(26,14,15,25) -0.3106 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,17) -0.5946 calculate D2E/DX2 analytically ! ! D53 D(14,15,16,21) -178.8632 calculate D2E/DX2 analytically ! ! D54 D(25,15,16,17) 179.6332 calculate D2E/DX2 analytically ! ! D55 D(25,15,16,21) 1.3646 calculate D2E/DX2 analytically ! ! D56 D(15,16,17,18) -0.5999 calculate D2E/DX2 analytically ! ! D57 D(15,16,17,20) -179.7543 calculate D2E/DX2 analytically ! ! D58 D(21,16,17,18) 177.6699 calculate D2E/DX2 analytically ! ! D59 D(21,16,17,20) -1.4845 calculate D2E/DX2 analytically ! ! D60 D(15,16,21,22) -149.0035 calculate D2E/DX2 analytically ! ! D61 D(15,16,21,23) -28.3879 calculate D2E/DX2 analytically ! ! D62 D(15,16,21,24) 91.3266 calculate D2E/DX2 analytically ! ! D63 D(17,16,21,22) 32.79 calculate D2E/DX2 analytically ! ! D64 D(17,16,21,23) 153.4057 calculate D2E/DX2 analytically ! ! D65 D(17,16,21,24) -86.8798 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,13) 2.0702 calculate D2E/DX2 analytically ! ! D67 D(16,17,18,19) -178.6148 calculate D2E/DX2 analytically ! ! D68 D(20,17,18,13) -178.773 calculate D2E/DX2 analytically ! ! D69 D(20,17,18,19) 0.542 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 -0.011957 -0.796678 -0.069026 2 8 0 -0.025389 -0.642512 1.342504 3 6 0 1.107567 -0.157466 1.953442 4 6 0 2.284094 0.223314 1.322058 5 6 0 3.355960 0.692836 2.096876 6 6 0 3.244434 0.786753 3.475597 7 6 0 2.054917 0.410484 4.135266 8 6 0 0.991021 -0.071469 3.356608 9 8 0 -0.174150 -0.452394 3.949430 10 1 0 -0.757175 -0.777797 3.240376 11 6 0 1.893448 0.394154 5.607587 12 7 0 2.488868 1.053865 6.528436 13 6 0 3.375630 2.122962 6.307559 14 6 0 2.959886 3.318828 5.698729 15 6 0 3.835337 4.397406 5.594516 16 6 0 5.147332 4.327367 6.080711 17 6 0 5.550039 3.131758 6.691683 18 6 0 4.679029 2.053167 6.825415 19 1 0 4.998753 1.141079 7.321212 20 1 0 6.561773 3.046662 7.083428 21 6 0 6.082247 5.510931 5.986204 22 1 0 7.125046 5.191672 5.879575 23 1 0 5.836748 6.148511 5.129733 24 1 0 6.028121 6.141055 6.884664 25 1 0 3.490260 5.314139 5.120225 26 1 0 1.946264 3.395158 5.316179 27 1 0 1.153277 -0.327830 5.959409 28 1 0 4.084126 1.138564 4.061656 29 1 0 4.280756 0.980636 1.606249 30 1 0 2.380505 0.158572 0.243773 31 1 0 -0.990934 -1.195879 -0.339313 32 1 0 0.140995 0.166736 -0.571685 33 1 0 0.769728 -1.499500 -0.384193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419987 0.000000 3 C 2.398396 1.375538 0.000000 4 C 2.871820 2.466532 1.388472 0.000000 5 C 4.272312 3.712917 2.408082 1.403457 0.000000 6 C 5.067118 4.157478 2.788315 2.424344 1.386409 7 C 4.837900 3.638131 2.445485 2.828726 2.434639 8 C 3.642371 2.327186 1.410621 2.428647 2.786399 9 O 4.036437 2.618079 2.390344 3.660959 4.147913 10 H 3.392322 2.038561 2.349100 3.732491 4.515334 11 C 6.105128 4.790360 3.778183 4.306687 3.814872 12 N 7.294185 6.007751 4.930100 5.276184 4.530002 13 C 7.788509 6.623182 5.413206 5.445671 4.446965 14 C 7.683504 6.601573 5.435336 5.403161 4.475048 15 C 8.593945 7.641046 6.437780 6.171167 5.117337 16 C 9.523306 8.596938 7.312166 6.905517 5.682409 17 C 9.595603 8.599083 7.280486 6.925194 5.645758 18 C 8.812507 7.711067 6.432601 6.274633 5.095105 19 H 9.136615 8.010502 6.755775 6.648422 5.494850 20 H 10.447143 9.484667 8.144419 7.711240 6.378357 21 C 10.657910 9.835243 8.552270 8.008690 6.765615 22 H 11.053642 10.283552 8.957558 8.300022 6.982431 23 H 10.462796 9.737851 8.498195 7.888454 6.716913 24 H 11.531197 10.647878 9.391495 8.943153 7.729583 25 H 8.748482 7.881158 6.756049 6.465092 5.524049 26 H 7.099757 5.998357 4.963119 5.111529 4.433250 27 H 6.157891 4.775363 4.009848 4.804948 4.562097 28 H 6.130709 5.239669 3.870939 3.403410 2.142256 29 H 4.938904 4.609452 3.388945 2.154289 1.085721 30 H 2.595038 2.763561 2.154813 1.084521 2.161236 31 H 1.091243 2.016681 3.277001 3.937013 5.328954 32 H 1.097373 2.084870 2.723166 2.860478 4.211175 33 H 1.097416 2.085215 2.716565 2.858790 4.201265 6 7 8 9 10 6 C 0.000000 7 C 1.411273 0.000000 8 C 2.414243 1.403731 0.000000 9 O 3.666976 2.397464 1.361677 0.000000 10 H 4.303025 3.181306 1.889074 0.973942 0.000000 11 C 2.554345 1.481239 2.469430 2.782281 3.742053 12 N 3.156272 2.515853 3.683804 4.001469 4.970224 13 C 3.134115 3.065244 4.382921 4.979374 5.907800 14 C 3.381521 3.423718 4.566844 5.206183 6.053295 15 C 4.227979 4.603787 5.750583 6.504064 7.308617 16 C 4.789947 5.356282 6.636671 7.463688 8.306227 17 C 4.599791 5.114340 6.493691 7.289200 8.183953 18 C 3.857869 4.101374 5.490728 6.172720 7.100647 19 H 4.241690 4.398885 5.766304 6.377067 7.312046 20 H 5.397071 5.996069 7.392239 8.212064 9.108378 21 C 6.055921 6.757211 7.999908 8.879875 9.688414 22 H 6.343625 7.183911 8.467129 9.426516 10.233736 23 H 6.180996 6.943786 8.081657 9.005329 9.747987 24 H 6.931032 7.495664 8.741568 9.516162 10.353338 25 H 4.823117 5.203478 6.193651 6.931924 7.660694 26 H 3.446268 3.211641 4.095107 4.600849 5.388051 27 H 3.432864 2.164616 2.620424 2.411969 3.353422 28 H 1.082738 2.157130 3.395375 4.547159 5.271162 29 H 2.146163 3.416922 3.872084 5.233570 5.580610 30 H 3.403773 3.913206 3.416625 4.542183 4.438632 31 H 6.035123 5.646191 4.341921 4.428682 3.611594 32 H 5.137727 5.087032 4.026260 4.574179 4.028729 33 H 5.123387 5.072007 4.010216 4.557150 3.998724 11 12 13 14 15 11 C 0.000000 12 N 1.279729 0.000000 13 C 2.382352 1.406450 0.000000 14 C 3.114372 2.457708 1.404853 0.000000 15 C 4.449397 3.723500 2.427520 1.393056 0.000000 16 C 5.126575 4.240719 2.837214 2.438848 1.400936 17 C 4.694720 3.703384 2.427606 2.780260 2.397049 18 C 3.463364 2.425614 1.404242 2.413871 2.778918 19 H 3.624545 2.633556 2.150840 3.395883 3.865059 20 H 5.568408 4.568130 3.406861 3.868470 3.387451 21 C 6.623503 5.750810 4.348261 3.825846 2.538102 22 H 7.103504 6.247928 4.863976 4.570428 3.396219 23 H 6.992180 6.254605 4.863066 4.075193 2.699637 24 H 7.193978 6.207472 4.849106 4.334222 3.084331 25 H 5.195535 4.597367 3.406833 2.144115 1.088315 26 H 3.015582 2.691772 2.155087 1.086094 2.156518 27 H 1.092196 2.004165 3.326626 4.077978 5.445590 28 H 2.782647 2.938882 2.552467 2.949148 3.609932 29 H 4.696158 5.238716 4.922039 4.894919 5.270578 30 H 5.391032 6.349038 6.451248 6.330833 6.979593 31 H 6.798050 8.020994 8.617569 8.511727 9.475656 32 H 6.426991 7.530685 7.849438 7.563062 8.340790 33 H 6.383580 7.567004 8.043164 8.063188 8.939599 16 17 18 19 20 16 C 0.000000 17 C 1.401763 0.000000 18 C 2.438417 1.392803 0.000000 19 H 3.422477 2.159404 1.086251 0.000000 20 H 2.155525 1.088261 2.144371 2.476050 0.000000 21 C 1.511232 2.537993 3.824843 4.695935 2.739793 22 H 2.167679 2.717244 4.089966 4.796534 2.523411 23 H 2.167077 3.409206 4.581211 5.529845 3.736850 24 H 2.170621 3.053142 4.305159 5.123469 3.146357 25 H 2.154563 3.387471 3.867142 4.953214 4.292996 26 H 3.420579 3.866340 3.398050 4.291703 4.954548 27 H 6.134985 5.642383 4.341663 4.335883 6.473209 28 H 3.921154 3.610923 2.971325 3.385447 4.348641 29 H 5.654412 5.665690 5.343092 5.762123 6.282594 30 H 7.687915 7.775688 7.224314 7.609907 8.520854 31 H 10.459506 10.533170 9.697325 10.001068 11.407876 32 H 9.307450 9.529199 8.880848 9.319065 10.398131 33 H 9.742216 9.714316 8.937702 9.177721 10.487170 21 22 23 24 25 21 C 0.000000 22 H 1.095777 0.000000 23 H 1.095591 1.771303 0.000000 24 H 1.098735 1.764874 1.765351 0.000000 25 H 2.739898 3.715277 2.490437 3.199652 0.000000 26 H 4.693803 5.510414 4.769862 5.163493 2.470792 27 H 7.641111 8.132238 8.035313 8.152710 6.164214 28 H 5.178219 5.383280 5.414059 6.064108 4.348410 29 H 6.553849 6.639588 6.445385 7.585834 5.634906 30 H 8.679064 8.922165 8.467443 9.653841 7.182703 31 H 11.619955 12.055891 11.422249 12.461283 9.605623 32 H 10.337543 10.753869 10.036404 11.222651 8.373241 33 H 10.860522 11.153324 10.703744 11.784102 9.172000 26 27 28 29 30 26 H 0.000000 27 H 3.860467 0.000000 28 H 3.352089 3.787038 0.000000 29 H 5.004333 5.517536 2.468325 0.000000 30 H 6.032691 5.866103 4.294059 2.478525 0.000000 31 H 7.854256 6.710071 7.111567 6.026039 3.679827 32 H 6.953319 6.627556 6.161216 4.747994 2.383368 33 H 7.605008 6.462291 6.140862 4.737114 2.395442 31 32 33 31 H 0.000000 32 H 1.786611 0.000000 33 H 1.787213 1.790755 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 -5.345917 -1.274082 -0.329262 2 8 0 -4.414066 -0.207431 -0.430619 3 6 0 -3.133148 -0.418967 0.023921 4 6 0 -2.636776 -1.596269 0.567455 5 6 0 -1.300057 -1.643973 0.992423 6 6 0 -0.477263 -0.535413 0.865002 7 6 0 -0.961331 0.668250 0.309517 8 6 0 -2.302881 0.714564 -0.101045 9 8 0 -2.816225 1.856216 -0.637022 10 1 0 -3.756473 1.682072 -0.821877 11 6 0 -0.172271 1.919111 0.227061 12 7 0 1.091246 2.117677 0.184599 13 6 0 2.060047 1.108543 0.039083 14 6 0 2.131756 0.308754 -1.113656 15 6 0 3.169989 -0.606391 -1.272361 16 6 0 4.163731 -0.765183 -0.297740 17 6 0 4.086111 0.041923 0.845717 18 6 0 3.068205 0.978649 1.007919 19 1 0 3.033988 1.612548 1.889362 20 1 0 4.845072 -0.054208 1.619700 21 6 0 5.300496 -1.742298 -0.489662 22 1 0 5.644016 -2.151891 0.466870 23 1 0 5.004040 -2.582091 -1.127769 24 1 0 6.167685 -1.264439 -0.965952 25 1 0 3.205521 -1.213966 -2.174592 26 1 0 1.372346 0.416683 -1.882583 27 1 0 -0.783778 2.824069 0.229012 28 1 0 0.548253 -0.582809 1.209081 29 1 0 -0.912951 -2.560080 1.427952 30 1 0 -3.270190 -2.470911 0.667322 31 1 0 -6.285920 -0.894282 -0.732942 32 1 0 -5.020489 -2.142056 -0.916582 33 1 0 -5.491648 -1.575965 0.715702 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9972795 0.1969801 0.1784844 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1214.9747492327 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.62D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93704/Gau-91857.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) = -785.799493491 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 300 NBasis= 300 NAE= 64 NBE= 64 NFC= 0 NFV= 0 NROrb= 300 NOA= 64 NOB= 64 NVA= 236 NVB= 236 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 34 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=111111111111111111111111111111111 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 3.05D+02 7.28D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 4.39D+01 9.56D-01. 99 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 4.56D-01 7.15D-02. 99 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 1.46D-03 3.03D-03. 99 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 2.19D-06 1.26D-04. 72 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 2.31D-09 3.41D-06. 11 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 2.25D-12 1.10D-07. 3 vectors produced by pass 7 Test12= 1.51D-14 1.00D-09 XBig12= 2.11D-15 4.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 581 with 102 vectors. Isotropic polarizability for W= 0.000000 177.11 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19919 -19.18260 -14.32327 -10.25752 -10.25649 Alpha occ. eigenvalues -- -10.25510 -10.22909 -10.20869 -10.20072 -10.19920 Alpha occ. eigenvalues -- -10.19071 -10.18950 -10.18267 -10.17686 -10.17666 Alpha occ. eigenvalues -- -10.17602 -10.17527 -10.17434 -1.08952 -1.05728 Alpha occ. eigenvalues -- -0.92122 -0.85510 -0.83569 -0.77248 -0.75985 Alpha occ. eigenvalues -- -0.74834 -0.73156 -0.70881 -0.68376 -0.63756 Alpha occ. eigenvalues -- -0.61562 -0.59735 -0.59213 -0.56165 -0.55020 Alpha occ. eigenvalues -- -0.52865 -0.50115 -0.48633 -0.48511 -0.46085 Alpha occ. eigenvalues -- -0.45832 -0.45399 -0.44576 -0.43483 -0.42019 Alpha occ. eigenvalues -- -0.41501 -0.40834 -0.40627 -0.40038 -0.38605 Alpha occ. eigenvalues -- -0.38068 -0.35978 -0.35528 -0.35291 -0.34751 Alpha occ. eigenvalues -- -0.34400 -0.33471 -0.32922 -0.30577 -0.27047 Alpha occ. eigenvalues -- -0.24279 -0.23496 -0.21495 -0.19700 Alpha virt. eigenvalues -- -0.04246 0.00505 0.01643 0.01930 0.05352 Alpha virt. eigenvalues -- 0.06830 0.08681 0.10809 0.11689 0.13089 Alpha virt. eigenvalues -- 0.13461 0.14240 0.14483 0.15261 0.15467 Alpha virt. eigenvalues -- 0.16229 0.17345 0.17977 0.18322 0.18908 Alpha virt. eigenvalues -- 0.19150 0.20606 0.20999 0.21483 0.24132 Alpha virt. eigenvalues -- 0.24744 0.26751 0.27864 0.31128 0.32051 Alpha virt. eigenvalues -- 0.33948 0.34279 0.34615 0.36163 0.37529 Alpha virt. eigenvalues -- 0.39386 0.43180 0.48402 0.48737 0.49325 Alpha virt. eigenvalues -- 0.50118 0.51122 0.51386 0.52457 0.53355 Alpha virt. eigenvalues -- 0.53677 0.54087 0.55099 0.56168 0.56436 Alpha virt. eigenvalues -- 0.57424 0.58420 0.59028 0.60411 0.60631 Alpha virt. eigenvalues -- 0.61050 0.61168 0.61826 0.62663 0.63552 Alpha virt. eigenvalues -- 0.64028 0.65060 0.65298 0.65893 0.67155 Alpha virt. eigenvalues -- 0.69580 0.70833 0.71090 0.71789 0.73417 Alpha virt. eigenvalues -- 0.74471 0.74700 0.75809 0.79328 0.79824 Alpha virt. eigenvalues -- 0.81138 0.81542 0.82749 0.84248 0.84472 Alpha virt. eigenvalues -- 0.85209 0.86007 0.86562 0.87036 0.87667 Alpha virt. eigenvalues -- 0.88194 0.89481 0.89841 0.91318 0.91450 Alpha virt. eigenvalues -- 0.92213 0.92799 0.94772 0.96142 0.96433 Alpha virt. eigenvalues -- 0.96881 0.98889 0.99502 1.00931 1.02706 Alpha virt. eigenvalues -- 1.03586 1.05471 1.06297 1.07217 1.08415 Alpha virt. eigenvalues -- 1.08786 1.12327 1.14140 1.16167 1.17108 Alpha virt. eigenvalues -- 1.19760 1.20453 1.21096 1.23016 1.24920 Alpha virt. eigenvalues -- 1.27483 1.28332 1.29979 1.32907 1.33847 Alpha virt. eigenvalues -- 1.36812 1.37735 1.39748 1.41083 1.42094 Alpha virt. eigenvalues -- 1.45046 1.46482 1.46639 1.47049 1.47179 Alpha virt. eigenvalues -- 1.48392 1.49996 1.50353 1.50738 1.52976 Alpha virt. eigenvalues -- 1.54727 1.61931 1.63259 1.66699 1.72620 Alpha virt. eigenvalues -- 1.74354 1.75375 1.76374 1.78527 1.81104 Alpha virt. eigenvalues -- 1.82053 1.82516 1.84199 1.85184 1.87556 Alpha virt. eigenvalues -- 1.88293 1.89989 1.91752 1.92024 1.92850 Alpha virt. eigenvalues -- 1.94066 1.94865 1.97722 1.98443 1.99741 Alpha virt. eigenvalues -- 2.00703 2.02500 2.04934 2.06361 2.06998 Alpha virt. eigenvalues -- 2.08338 2.10369 2.12394 2.13805 2.14832 Alpha virt. eigenvalues -- 2.16986 2.17418 2.20836 2.22084 2.23422 Alpha virt. eigenvalues -- 2.23906 2.25400 2.27187 2.28477 2.29551 Alpha virt. eigenvalues -- 2.32488 2.32526 2.33312 2.34448 2.35889 Alpha virt. eigenvalues -- 2.37726 2.38764 2.42331 2.43606 2.46865 Alpha virt. eigenvalues -- 2.50146 2.50711 2.54259 2.57941 2.61042 Alpha virt. eigenvalues -- 2.62283 2.63364 2.66216 2.66843 2.67643 Alpha virt. eigenvalues -- 2.68610 2.69924 2.75406 2.77998 2.80988 Alpha virt. eigenvalues -- 2.81301 2.82060 2.84735 2.87800 2.90171 Alpha virt. eigenvalues -- 2.92672 3.01347 3.05221 3.10593 3.19551 Alpha virt. eigenvalues -- 3.27310 3.42558 3.44517 3.95096 4.08324 Alpha virt. eigenvalues -- 4.08759 4.10052 4.13607 4.14560 4.17972 Alpha virt. eigenvalues -- 4.19410 4.19964 4.26312 4.28760 4.32820 Alpha virt. eigenvalues -- 4.36398 4.42093 4.47377 4.58041 4.74161 Alpha virt. eigenvalues -- 4.94807 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.885124 0.246006 -0.040130 -0.004300 0.000156 0.000008 2 O 0.246006 8.267018 0.241342 -0.067476 0.003591 0.000179 3 C -0.040130 0.241342 4.794922 0.458544 0.006747 -0.053911 4 C -0.004300 -0.067476 0.458544 5.094388 0.485011 -0.028367 5 C 0.000156 0.003591 0.006747 0.485011 4.890454 0.529396 6 C 0.000008 0.000179 -0.053911 -0.028367 0.529396 4.990809 7 C -0.000096 0.003307 -0.037482 -0.039609 -0.015629 0.525913 8 C 0.004324 -0.048713 0.399278 -0.035110 -0.044778 -0.038271 9 O 0.000316 -0.012979 -0.071898 0.005221 -0.000209 0.004041 10 H -0.001426 0.031973 -0.015708 0.001568 -0.000125 -0.000058 11 C 0.000002 -0.000051 0.009502 -0.000331 0.006452 -0.063857 12 N -0.000000 0.000000 -0.000172 0.000005 0.000101 -0.009512 13 C 0.000000 0.000000 -0.000002 -0.000005 0.000136 0.000547 14 C 0.000000 -0.000000 0.000007 0.000001 0.000057 0.000905 15 C -0.000000 -0.000000 0.000000 0.000000 -0.000063 -0.000135 16 C -0.000000 0.000000 -0.000000 -0.000000 -0.000007 0.000069 17 C 0.000000 -0.000000 -0.000000 0.000000 0.000003 -0.000279 18 C 0.000000 -0.000000 0.000000 0.000001 0.000056 -0.003091 19 H 0.000000 -0.000000 0.000000 0.000000 0.000003 0.000022 20 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000003 21 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 22 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 25 H 0.000000 -0.000000 0.000000 -0.000000 0.000001 0.000006 26 H 0.000000 -0.000000 0.000009 -0.000001 -0.000040 0.000015 27 H -0.000000 0.000005 0.000216 -0.000047 -0.000070 0.003576 28 H -0.000000 0.000001 0.000227 0.005147 -0.039908 0.353752 29 H -0.000008 -0.000045 0.003287 -0.040666 0.359338 -0.035677 30 H 0.006022 -0.007054 -0.045413 0.353567 -0.035188 0.004329 31 H 0.385943 -0.032560 0.003125 0.000119 -0.000000 0.000000 32 H 0.366689 -0.035482 -0.004146 0.004750 -0.000097 -0.000008 33 H 0.366259 -0.035630 -0.003983 0.005061 -0.000111 -0.000005 7 8 9 10 11 12 1 C -0.000096 0.004324 0.000316 -0.001426 0.000002 -0.000000 2 O 0.003307 -0.048713 -0.012979 0.031973 -0.000051 0.000000 3 C -0.037482 0.399278 -0.071898 -0.015708 0.009502 -0.000172 4 C -0.039609 -0.035110 0.005221 0.001568 -0.000331 0.000005 5 C -0.015629 -0.044778 -0.000209 -0.000125 0.006452 0.000101 6 C 0.525913 -0.038271 0.004041 -0.000058 -0.063857 -0.009512 7 C 4.945374 0.482580 -0.067967 0.005208 0.273643 -0.042572 8 C 0.482580 4.791148 0.313316 -0.035074 -0.026082 0.004420 9 O -0.067967 0.313316 8.230519 0.244354 -0.004003 0.000190 10 H 0.005208 -0.035074 0.244354 0.339494 -0.000060 0.000005 11 C 0.273643 -0.026082 -0.004003 -0.000060 4.934493 0.558599 12 N -0.042572 0.004420 0.000190 0.000005 0.558599 6.843895 13 C -0.012812 0.000176 -0.000004 0.000000 -0.058346 0.258452 14 C 0.000715 -0.000396 -0.000000 0.000000 -0.004556 -0.065183 15 C -0.000103 0.000001 0.000000 0.000000 0.000013 0.005404 16 C 0.000011 0.000000 -0.000000 0.000000 0.000016 0.000401 17 C -0.000001 0.000000 -0.000000 0.000000 -0.000135 0.004817 18 C 0.001062 -0.000026 0.000000 -0.000000 0.001477 -0.062844 19 H 0.000009 -0.000002 0.000000 -0.000000 0.001193 -0.002822 20 H 0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.000106 21 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000001 22 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 23 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 24 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 H -0.000001 -0.000000 -0.000000 -0.000000 -0.000003 -0.000112 26 H 0.001890 -0.000114 -0.000005 -0.000000 0.004337 -0.007763 27 H -0.078572 -0.006029 0.008468 -0.000128 0.376223 -0.053172 28 H -0.040162 0.005352 -0.000045 0.000005 -0.010466 -0.000570 29 H 0.003655 0.000929 0.000001 0.000000 -0.000145 0.000004 30 H 0.000702 0.002947 -0.000047 -0.000011 0.000010 0.000000 31 H 0.000004 0.000044 0.000010 -0.000157 -0.000000 0.000000 32 H 0.000000 -0.000264 -0.000022 0.000127 0.000000 0.000000 33 H -0.000007 -0.000212 -0.000019 0.000109 -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 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 C -0.000002 0.000007 0.000000 -0.000000 -0.000000 0.000000 4 C -0.000005 0.000001 0.000000 -0.000000 0.000000 0.000001 5 C 0.000136 0.000057 -0.000063 -0.000007 0.000003 0.000056 6 C 0.000547 0.000905 -0.000135 0.000069 -0.000279 -0.003091 7 C -0.012812 0.000715 -0.000103 0.000011 -0.000001 0.001062 8 C 0.000176 -0.000396 0.000001 0.000000 0.000000 -0.000026 9 O -0.000004 -0.000000 0.000000 -0.000000 -0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.058346 -0.004556 0.000013 0.000016 -0.000135 0.001477 12 N 0.258452 -0.065183 0.005404 0.000401 0.004817 -0.062844 13 C 4.659575 0.517786 -0.012358 -0.029009 -0.016229 0.523003 14 C 0.517786 5.008737 0.487663 -0.027332 -0.050701 -0.051962 15 C -0.012358 0.487663 4.978191 0.551231 -0.021735 -0.050008 16 C -0.029009 -0.027332 0.551231 4.621002 0.546036 -0.027121 17 C -0.016229 -0.050701 -0.021735 0.546036 4.979384 0.494245 18 C 0.523003 -0.051962 -0.050008 -0.027121 0.494245 5.002240 19 H -0.042015 0.006595 0.000419 0.003926 -0.041225 0.349589 20 H 0.003799 0.000523 0.006228 -0.046301 0.353479 -0.043229 21 C 0.000270 0.007366 -0.062258 0.353043 -0.063896 0.007015 22 H -0.000000 -0.000155 0.002693 -0.028054 -0.002978 0.000108 23 H 0.000007 0.000117 -0.002836 -0.028329 0.002936 -0.000167 24 H 0.000061 -0.000192 -0.001556 -0.026611 -0.001722 -0.000154 25 H 0.003643 -0.042338 0.351322 -0.045294 0.006177 0.000633 26 H -0.041353 0.351953 -0.040467 0.003683 0.000558 0.005943 27 H 0.006145 -0.000104 0.000007 0.000000 0.000003 -0.000327 28 H 0.007116 -0.000790 -0.000605 0.000040 0.001025 0.005556 29 H 0.000010 -0.000008 0.000002 0.000000 -0.000001 -0.000005 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 19 20 21 22 23 24 1 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 2 O -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 5 C 0.000003 -0.000000 -0.000000 0.000000 0.000000 -0.000000 6 C 0.000022 -0.000003 0.000000 -0.000000 -0.000000 0.000000 7 C 0.000009 0.000000 0.000000 -0.000000 -0.000000 0.000000 8 C -0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 9 O 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 10 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 11 C 0.001193 0.000001 -0.000000 0.000000 0.000000 -0.000000 12 N -0.002822 -0.000106 0.000001 -0.000000 -0.000000 0.000000 13 C -0.042015 0.003799 0.000270 -0.000000 0.000007 0.000061 14 C 0.006595 0.000523 0.007366 -0.000155 0.000117 -0.000192 15 C 0.000419 0.006228 -0.062258 0.002693 -0.002836 -0.001556 16 C 0.003926 -0.046301 0.353043 -0.028054 -0.028329 -0.026611 17 C -0.041225 0.353479 -0.063896 -0.002978 0.002936 -0.001722 18 C 0.349589 -0.043229 0.007015 0.000108 -0.000167 -0.000154 19 H 0.600735 -0.005932 -0.000168 -0.000003 0.000003 0.000000 20 H -0.005932 0.616860 -0.009443 0.004850 0.000024 0.000631 21 C -0.000168 -0.009443 5.217803 0.363755 0.363678 0.361900 22 H -0.000003 0.004850 0.363755 0.566857 -0.027443 -0.032337 23 H 0.000003 0.000024 0.363678 -0.027443 0.566213 -0.031791 24 H 0.000000 0.000631 0.361900 -0.032337 -0.031791 0.568672 25 H 0.000020 -0.000201 -0.009784 0.000038 0.005483 0.000458 26 H -0.000177 0.000018 -0.000170 0.000003 -0.000006 0.000001 27 H -0.000052 -0.000000 0.000000 -0.000000 -0.000000 0.000000 28 H 0.000077 0.000005 -0.000003 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 25 26 27 28 29 30 1 C 0.000000 0.000000 -0.000000 -0.000000 -0.000008 0.006022 2 O -0.000000 -0.000000 0.000005 0.000001 -0.000045 -0.007054 3 C 0.000000 0.000009 0.000216 0.000227 0.003287 -0.045413 4 C -0.000000 -0.000001 -0.000047 0.005147 -0.040666 0.353567 5 C 0.000001 -0.000040 -0.000070 -0.039908 0.359338 -0.035188 6 C 0.000006 0.000015 0.003576 0.353752 -0.035677 0.004329 7 C -0.000001 0.001890 -0.078572 -0.040162 0.003655 0.000702 8 C -0.000000 -0.000114 -0.006029 0.005352 0.000929 0.002947 9 O -0.000000 -0.000005 0.008468 -0.000045 0.000001 -0.000047 10 H -0.000000 -0.000000 -0.000128 0.000005 0.000000 -0.000011 11 C -0.000003 0.004337 0.376223 -0.010466 -0.000145 0.000010 12 N -0.000112 -0.007763 -0.053172 -0.000570 0.000004 0.000000 13 C 0.003643 -0.041353 0.006145 0.007116 0.000010 0.000000 14 C -0.042338 0.351953 -0.000104 -0.000790 -0.000008 0.000000 15 C 0.351322 -0.040467 0.000007 -0.000605 0.000002 0.000000 16 C -0.045294 0.003683 0.000000 0.000040 0.000000 -0.000000 17 C 0.006177 0.000558 0.000003 0.001025 -0.000001 0.000000 18 C 0.000633 0.005943 -0.000327 0.005556 -0.000005 0.000000 19 H 0.000020 -0.000177 -0.000052 0.000077 -0.000000 -0.000000 20 H -0.000201 0.000018 -0.000000 0.000005 -0.000000 0.000000 21 C -0.009784 -0.000170 0.000000 -0.000003 0.000000 0.000000 22 H 0.000038 0.000003 -0.000000 0.000000 -0.000000 0.000000 23 H 0.005483 -0.000006 -0.000000 -0.000000 0.000000 0.000000 24 H 0.000458 0.000001 0.000000 0.000000 0.000000 -0.000000 25 H 0.617127 -0.005686 -0.000000 0.000001 -0.000000 0.000000 26 H -0.005686 0.597130 -0.000162 0.000050 -0.000001 0.000000 27 H -0.000000 -0.000162 0.580876 -0.000076 0.000003 0.000000 28 H 0.000001 0.000050 -0.000076 0.559983 -0.005342 -0.000172 29 H -0.000000 -0.000001 0.000003 -0.005342 0.586439 -0.005157 30 H 0.000000 0.000000 0.000000 -0.000172 -0.005157 0.585173 31 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000064 32 H -0.000000 0.000000 -0.000000 0.000000 0.000003 0.001400 33 H 0.000000 -0.000000 0.000000 -0.000000 0.000002 0.001386 31 32 33 1 C 0.385943 0.366689 0.366259 2 O -0.032560 -0.035482 -0.035630 3 C 0.003125 -0.004146 -0.003983 4 C 0.000119 0.004750 0.005061 5 C -0.000000 -0.000097 -0.000111 6 C 0.000000 -0.000008 -0.000005 7 C 0.000004 0.000000 -0.000007 8 C 0.000044 -0.000264 -0.000212 9 O 0.000010 -0.000022 -0.000019 10 H -0.000157 0.000127 0.000109 11 C -0.000000 0.000000 -0.000000 12 N 0.000000 0.000000 -0.000000 13 C -0.000000 -0.000000 0.000000 14 C 0.000000 0.000000 -0.000000 15 C 0.000000 0.000000 -0.000000 16 C 0.000000 -0.000000 0.000000 17 C 0.000000 -0.000000 0.000000 18 C -0.000000 0.000000 -0.000000 19 H -0.000000 0.000000 0.000000 20 H -0.000000 0.000000 -0.000000 21 C -0.000000 -0.000000 0.000000 22 H -0.000000 0.000000 -0.000000 23 H -0.000000 0.000000 -0.000000 24 H 0.000000 -0.000000 0.000000 25 H -0.000000 -0.000000 0.000000 26 H -0.000000 0.000000 -0.000000 27 H -0.000000 -0.000000 0.000000 28 H -0.000000 0.000000 -0.000000 29 H -0.000000 0.000003 0.000002 30 H -0.000064 0.001400 0.001386 31 H 0.530966 -0.030860 -0.030626 32 H -0.030860 0.585213 -0.047775 33 H -0.030626 -0.047775 0.585275 Mulliken charges: 1 1 C -0.214890 2 O -0.553432 3 C 0.355637 4 C -0.197472 5 C -0.145276 6 C -0.180394 7 C 0.090938 8 C 0.230556 9 O -0.649240 10 H 0.429904 11 C 0.002076 12 N -0.431463 13 C 0.231409 14 C -0.138708 15 C -0.191050 16 C 0.178601 17 C -0.189761 18 C -0.151992 19 H 0.129806 20 H 0.118798 21 C -0.529108 22 H 0.152666 23 H 0.152111 24 H 0.162639 25 H 0.118513 26 H 0.130356 27 H 0.163216 28 H 0.159802 29 H 0.133382 30 H 0.137570 31 H 0.174056 32 H 0.160472 33 H 0.160277 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.279914 2 O -0.553432 3 C 0.355637 4 C -0.059903 5 C -0.011895 6 C -0.020592 7 C 0.090938 8 C 0.230556 9 O -0.219336 11 C 0.165292 12 N -0.431463 13 C 0.231409 14 C -0.008351 15 C -0.072536 16 C 0.178601 17 C -0.070963 18 C -0.022186 21 C -0.061692 APT charges: 1 1 C 0.582350 2 O -0.938519 3 C 0.497340 4 C -0.048002 5 C -0.110779 6 C -0.051585 7 C -0.187567 8 C 0.452855 9 O -0.697173 10 H 0.356516 11 C 0.608218 12 N -0.719036 13 C 0.381732 14 C -0.134591 15 C 0.011738 16 C 0.013213 17 C -0.004865 18 C -0.072087 19 H 0.032889 20 H -0.001681 21 C 0.111889 22 H -0.030116 23 H -0.025834 24 H -0.059777 25 H 0.003608 26 H 0.028200 27 H -0.017270 28 H 0.054684 29 H 0.017966 30 H 0.039705 31 H -0.011352 32 H -0.041321 33 H -0.041349 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.488328 2 O -0.938519 3 C 0.497340 4 C -0.008297 5 C -0.092813 6 C 0.003099 7 C -0.187567 8 C 0.452855 9 O -0.340657 11 C 0.590949 12 N -0.719036 13 C 0.381732 14 C -0.106391 15 C 0.015346 16 C 0.013213 17 C -0.006546 18 C -0.039199 21 C -0.003838 Electronic spatial extent (au): = 6076.9413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9979 Y= -3.5742 Z= 0.1201 Tot= 5.3640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.5110 YY= -105.6719 ZZ= -102.7897 XY= 1.0331 XZ= 3.2002 YZ= 0.6861 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.4799 YY= -9.6811 ZZ= -6.7988 XY= 1.0331 XZ= 3.2002 YZ= 0.6861 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -150.4383 YYY= -20.1219 ZZZ= -9.1450 XYY= -36.7778 XXY= -44.6973 XXZ= -5.7806 XZZ= -3.1860 YZZ= 0.8718 YYZ= 2.0623 XYZ= 7.1754 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5626.5078 YYYY= -1156.1671 ZZZZ= -444.9910 XXXY= 60.2162 XXXZ= 133.9102 YYYX= -17.7666 YYYZ= -9.3108 ZZZX= 33.1298 ZZZY= 5.4828 XXYY= -1209.1127 XXZZ= -1133.2290 YYZZ= -255.0793 XXYZ= 9.3530 YYXZ= 5.6030 ZZXY= -10.2019 N-N= 1.214974749233D+03 E-N=-4.256475874029D+03 KE= 7.783913598795D+02 Exact polarizability: 261.690 -13.359 155.321 17.493 1.714 114.308 Approx polarizability: 350.385 -27.348 273.209 42.909 -0.376 193.494 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 --- -4.2862 -1.5813 -0.0009 -0.0007 0.0004 1.3307 Low frequencies --- 20.3589 35.5213 38.9807 Diagonal vibrational polarizability: 35.2515370 24.0063525 59.1989263 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 -- 20.3560 35.5193 38.9781 Red. masses -- 4.4302 1.1174 3.2418 Frc consts -- 0.0011 0.0008 0.0029 IR Inten -- 0.4308 0.2766 0.2721 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.07 -0.18 0.02 -0.02 -0.00 -0.08 0.08 -0.01 2 8 0.08 -0.05 -0.13 0.01 -0.01 0.00 -0.04 0.04 -0.03 3 6 0.05 -0.01 -0.02 0.01 -0.00 0.01 -0.05 0.01 -0.01 4 6 0.02 0.02 0.07 0.02 0.00 0.01 -0.10 0.01 0.01 5 6 -0.01 0.06 0.18 0.02 0.01 0.02 -0.10 -0.02 0.03 6 6 -0.02 0.07 0.19 0.01 0.02 0.01 -0.07 -0.05 0.03 7 6 0.01 0.03 0.10 0.01 0.01 0.00 -0.03 -0.04 0.01 8 6 0.04 -0.00 -0.00 0.01 0.00 0.00 -0.02 -0.01 -0.01 9 8 0.06 -0.03 -0.09 0.00 -0.00 -0.01 0.02 -0.01 -0.04 10 1 0.08 -0.05 -0.15 0.00 -0.01 -0.01 0.02 0.02 -0.05 11 6 0.00 0.04 0.11 0.00 0.01 -0.00 -0.00 -0.06 0.02 12 7 0.00 0.03 0.09 0.00 0.01 -0.01 -0.00 -0.07 0.04 13 6 -0.02 0.02 0.04 -0.00 0.01 -0.01 0.01 -0.06 0.03 14 6 -0.12 -0.02 0.06 0.00 0.03 -0.02 -0.03 -0.12 0.07 15 6 -0.14 -0.03 0.00 -0.00 0.02 -0.02 0.02 -0.06 0.04 16 6 -0.07 -0.02 -0.07 -0.02 -0.01 -0.01 0.10 0.05 -0.03 17 6 0.03 0.01 -0.08 -0.03 -0.02 0.01 0.13 0.10 -0.06 18 6 0.05 0.03 -0.03 -0.02 -0.02 0.00 0.09 0.04 -0.03 19 1 0.13 0.05 -0.05 -0.03 -0.03 0.01 0.12 0.09 -0.07 20 1 0.09 0.02 -0.14 -0.04 -0.04 0.02 0.20 0.19 -0.11 21 6 -0.10 -0.04 -0.13 -0.03 -0.02 0.01 0.16 0.12 -0.06 22 1 0.01 0.02 -0.14 -0.41 -0.45 -0.03 -0.01 -0.12 -0.10 23 1 -0.18 -0.08 -0.04 0.13 0.26 -0.44 0.30 0.29 -0.34 24 1 -0.15 -0.08 -0.26 0.19 0.10 0.53 0.24 0.27 0.23 25 1 -0.22 -0.06 0.01 0.01 0.03 -0.03 -0.01 -0.11 0.07 26 1 -0.17 -0.02 0.11 0.02 0.05 -0.03 -0.09 -0.20 0.12 27 1 0.01 0.04 0.13 -0.00 0.01 -0.00 0.01 -0.05 0.02 28 1 -0.04 0.10 0.26 0.01 0.02 0.02 -0.08 -0.07 0.05 29 1 -0.03 0.09 0.25 0.02 0.02 0.03 -0.13 -0.03 0.05 30 1 0.03 0.02 0.06 0.02 0.00 0.02 -0.12 0.03 0.02 31 1 0.12 -0.11 -0.28 0.02 -0.03 -0.01 -0.07 0.11 -0.02 32 1 0.18 -0.08 -0.13 0.03 -0.02 0.00 -0.11 0.05 0.02 33 1 0.01 -0.05 -0.19 0.02 -0.02 -0.00 -0.10 0.12 -0.00 4 5 6 A A A Frequencies -- 52.0064 61.4233 112.8607 Red. masses -- 3.7778 3.5942 5.9338 Frc consts -- 0.0060 0.0080 0.0445 IR Inten -- 1.3353 1.5238 1.9024 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.15 -0.05 0.08 0.25 -0.01 -0.00 -0.08 2 8 -0.01 0.02 0.08 0.05 -0.04 -0.11 -0.09 0.10 0.27 3 6 0.00 0.01 0.03 0.05 -0.04 -0.10 -0.04 0.01 0.09 4 6 0.04 -0.02 -0.07 0.06 -0.05 -0.12 -0.06 0.01 0.11 5 6 0.05 -0.03 -0.11 0.05 -0.04 -0.10 -0.02 -0.06 -0.04 6 6 0.03 -0.01 -0.07 0.03 -0.02 -0.05 0.03 -0.11 -0.14 7 6 0.00 0.02 0.01 0.03 -0.01 -0.03 0.05 -0.10 -0.13 8 6 -0.02 0.03 0.08 0.04 -0.03 -0.06 0.04 -0.07 -0.10 9 8 -0.06 0.06 0.18 0.03 -0.02 -0.04 0.10 -0.10 -0.23 10 1 -0.06 0.05 0.18 0.03 -0.02 -0.03 0.08 -0.05 -0.14 11 6 0.00 0.02 -0.01 -0.00 0.01 0.05 0.01 -0.06 -0.02 12 7 0.00 0.02 -0.05 -0.00 0.04 0.09 0.00 0.04 0.13 13 6 0.00 0.02 -0.04 -0.00 0.05 0.05 0.04 0.09 0.07 14 6 -0.07 -0.10 0.04 -0.08 0.00 0.08 0.00 0.12 0.05 15 6 -0.08 -0.13 0.08 -0.11 -0.03 0.06 -0.04 0.08 0.02 16 6 -0.02 -0.03 0.04 -0.06 -0.00 0.02 -0.03 0.03 -0.00 17 6 0.06 0.11 -0.05 0.03 0.06 -0.02 0.05 0.05 -0.01 18 6 0.07 0.13 -0.10 0.06 0.09 -0.01 0.09 0.08 0.03 19 1 0.13 0.23 -0.17 0.12 0.13 -0.04 0.13 0.08 0.03 20 1 0.11 0.20 -0.09 0.07 0.08 -0.06 0.07 0.02 -0.04 21 6 -0.05 -0.07 0.09 -0.11 -0.06 0.01 -0.12 -0.08 -0.01 22 1 -0.15 -0.13 0.10 -0.16 -0.12 0.01 -0.16 -0.12 -0.02 23 1 -0.03 -0.02 0.03 -0.13 -0.01 -0.03 -0.21 -0.04 -0.01 24 1 0.01 -0.08 0.19 -0.06 -0.08 0.06 -0.08 -0.16 -0.01 25 1 -0.14 -0.23 0.15 -0.17 -0.07 0.09 -0.08 0.09 0.01 26 1 -0.12 -0.19 0.08 -0.12 -0.02 0.11 -0.02 0.15 0.08 27 1 0.00 0.02 -0.01 -0.02 -0.00 0.08 -0.05 -0.09 0.01 28 1 0.04 -0.02 -0.10 0.02 -0.01 -0.02 0.05 -0.15 -0.19 29 1 0.07 -0.05 -0.18 0.06 -0.04 -0.12 -0.03 -0.07 -0.05 30 1 0.05 -0.04 -0.12 0.07 -0.06 -0.16 -0.11 0.06 0.24 31 1 0.05 -0.07 -0.14 -0.08 0.11 0.35 0.00 0.02 -0.08 32 1 0.16 0.06 -0.28 -0.26 -0.06 0.34 0.13 0.17 -0.26 33 1 0.02 -0.25 -0.21 0.11 0.27 0.33 -0.10 -0.27 -0.18 7 8 9 A A A Frequencies -- 128.7098 159.3150 192.5607 Red. masses -- 4.7515 4.8444 2.6723 Frc consts -- 0.0464 0.0724 0.0584 IR Inten -- 1.0400 0.2361 0.1067 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.15 -0.06 0.02 0.14 -0.04 -0.01 0.05 -0.04 2 8 0.05 0.03 -0.10 0.07 0.10 0.09 0.05 -0.02 -0.10 3 6 0.00 -0.04 0.01 0.07 -0.01 0.03 0.01 -0.01 0.02 4 6 -0.07 -0.06 0.03 0.06 -0.04 -0.03 -0.03 0.02 0.14 5 6 -0.08 -0.10 0.08 0.06 -0.07 -0.04 0.00 0.00 0.05 6 6 -0.02 -0.13 0.10 0.07 -0.06 0.04 0.06 -0.06 -0.13 7 6 0.03 -0.11 0.11 0.08 -0.05 0.06 0.06 -0.05 -0.12 8 6 0.04 -0.07 0.08 0.10 -0.04 0.02 0.02 -0.02 0.00 9 8 0.10 -0.04 0.09 0.17 -0.05 -0.05 -0.03 0.01 0.12 10 1 0.10 -0.01 0.06 0.16 -0.01 -0.05 -0.04 0.01 0.17 11 6 -0.01 -0.08 0.08 -0.01 -0.00 0.01 0.02 -0.03 -0.12 12 7 -0.04 0.01 -0.08 -0.03 0.05 -0.11 0.01 0.03 -0.01 13 6 0.02 0.07 -0.12 -0.09 -0.01 -0.06 0.01 0.03 0.04 14 6 0.08 0.10 -0.13 -0.13 -0.08 -0.01 -0.03 0.01 0.05 15 6 0.08 0.09 -0.08 -0.12 -0.09 0.04 -0.06 -0.01 0.04 16 6 0.01 0.05 -0.01 -0.11 -0.01 0.04 -0.04 -0.01 0.02 17 6 -0.01 0.10 -0.05 -0.16 -0.03 0.05 -0.02 -0.02 0.03 18 6 0.00 0.11 -0.10 -0.16 -0.03 0.00 0.00 0.01 0.04 19 1 -0.03 0.13 -0.11 -0.20 -0.01 -0.01 0.01 0.00 0.05 20 1 -0.04 0.09 -0.01 -0.18 -0.01 0.06 -0.01 -0.03 0.02 21 6 -0.09 -0.08 0.14 0.05 0.20 -0.02 -0.02 0.04 -0.06 22 1 -0.18 -0.02 0.20 0.15 0.22 -0.05 0.04 0.00 -0.09 23 1 -0.15 -0.12 0.21 0.21 0.18 -0.06 -0.00 0.07 -0.10 24 1 -0.01 -0.23 0.13 -0.05 0.40 -0.01 -0.05 0.10 -0.06 25 1 0.11 0.07 -0.07 -0.10 -0.12 0.06 -0.08 -0.01 0.04 26 1 0.11 0.10 -0.16 -0.12 -0.11 -0.01 -0.04 0.03 0.06 27 1 -0.06 -0.12 0.16 -0.07 -0.04 0.02 -0.03 -0.06 -0.18 28 1 -0.02 -0.18 0.11 0.06 -0.08 0.06 0.09 -0.10 -0.23 29 1 -0.13 -0.12 0.09 0.06 -0.09 -0.08 -0.01 0.02 0.11 30 1 -0.10 -0.04 0.00 0.05 -0.04 -0.07 -0.07 0.06 0.26 31 1 -0.01 0.23 -0.14 0.02 0.25 0.06 0.12 -0.04 -0.42 32 1 -0.15 0.06 0.02 -0.05 0.21 -0.18 0.12 -0.14 0.32 33 1 -0.16 0.24 -0.05 0.04 -0.02 -0.08 -0.32 0.37 0.02 10 11 12 A A A Frequencies -- 228.9821 246.7111 277.6314 Red. masses -- 2.1444 2.0945 2.9025 Frc consts -- 0.0662 0.0751 0.1318 IR Inten -- 1.4721 0.6553 0.4381 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.11 0.07 0.09 -0.10 0.05 -0.02 0.04 -0.04 2 8 -0.03 -0.00 -0.01 -0.02 -0.01 -0.05 0.04 -0.02 -0.05 3 6 -0.03 0.07 0.01 -0.01 0.03 -0.06 0.03 -0.02 0.00 4 6 -0.05 0.06 0.01 -0.07 0.04 0.01 0.01 0.04 0.14 5 6 -0.03 -0.02 -0.07 -0.09 -0.00 0.07 0.05 0.05 0.04 6 6 -0.00 -0.04 -0.06 -0.02 -0.06 -0.01 0.06 0.01 -0.14 7 6 -0.01 -0.01 0.03 0.03 -0.06 -0.06 0.01 0.01 -0.08 8 6 0.00 0.04 0.00 0.03 0.00 -0.03 -0.00 -0.00 -0.05 9 8 0.10 0.07 -0.04 0.09 0.09 0.07 -0.07 -0.01 0.00 10 1 0.09 0.16 -0.05 0.07 0.18 0.08 -0.08 -0.05 0.07 11 6 -0.01 -0.01 0.11 0.01 -0.05 -0.05 -0.01 0.02 0.14 12 7 -0.01 -0.02 0.04 0.00 0.01 -0.02 -0.00 -0.03 0.15 13 6 -0.02 -0.02 -0.05 0.01 0.02 0.00 -0.04 -0.04 -0.05 14 6 -0.02 -0.02 -0.04 -0.01 0.02 0.00 -0.04 -0.03 -0.06 15 6 -0.00 -0.02 -0.02 -0.02 0.00 0.01 -0.01 -0.03 -0.06 16 6 -0.01 -0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.04 17 6 -0.03 0.01 -0.02 -0.02 0.00 0.02 -0.03 -0.01 -0.05 18 6 -0.03 -0.00 -0.04 -0.00 0.02 0.01 -0.03 -0.03 -0.06 19 1 -0.05 0.01 -0.05 -0.00 0.02 0.01 -0.03 -0.01 -0.07 20 1 -0.03 0.02 -0.01 -0.02 -0.01 0.01 -0.03 -0.00 -0.05 21 6 0.02 0.02 0.06 -0.02 0.02 -0.02 0.05 0.03 0.12 22 1 -0.00 0.07 0.08 0.00 0.01 -0.03 -0.02 0.16 0.20 23 1 0.07 -0.01 0.08 -0.01 0.03 -0.03 0.18 -0.06 0.18 24 1 0.02 0.03 0.07 -0.03 0.04 -0.02 0.07 0.04 0.17 25 1 0.01 -0.03 -0.02 -0.02 -0.00 0.01 0.00 -0.02 -0.06 26 1 -0.01 -0.04 -0.05 -0.01 0.03 0.01 -0.04 -0.06 -0.05 27 1 0.00 -0.00 0.25 -0.02 -0.07 -0.07 0.02 0.04 0.39 28 1 0.01 -0.08 -0.09 -0.02 -0.10 -0.01 0.08 0.02 -0.21 29 1 -0.05 -0.05 -0.11 -0.15 0.00 0.14 0.07 0.08 0.08 30 1 -0.07 0.08 0.05 -0.09 0.06 0.02 -0.00 0.06 0.25 31 1 0.15 -0.38 -0.31 -0.10 -0.06 0.52 -0.08 0.21 0.26 32 1 0.38 -0.24 0.43 -0.08 0.07 -0.30 -0.23 0.13 -0.28 33 1 -0.14 0.19 0.12 0.52 -0.37 0.03 0.19 -0.15 -0.06 13 14 15 A A A Frequencies -- 305.2478 317.7072 357.0135 Red. masses -- 4.4286 3.8048 2.8265 Frc consts -- 0.2431 0.2263 0.2123 IR Inten -- 1.9650 0.9058 0.4652 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.01 0.02 0.00 -0.01 0.03 -0.01 0.01 2 8 0.04 0.06 0.05 0.06 -0.04 -0.14 0.01 0.00 -0.04 3 6 0.06 -0.00 -0.05 -0.04 0.06 0.16 -0.03 0.03 0.07 4 6 0.07 0.01 -0.04 -0.03 0.05 0.14 -0.03 -0.01 -0.02 5 6 0.04 0.03 0.05 0.05 -0.04 -0.11 -0.03 -0.03 -0.04 6 6 0.03 0.02 0.03 0.04 -0.04 -0.12 -0.03 -0.02 0.03 7 6 0.01 -0.04 -0.07 -0.04 0.05 0.14 0.00 0.01 0.05 8 6 0.04 -0.01 -0.06 -0.05 0.06 0.17 -0.02 0.02 0.09 9 8 0.05 0.05 0.06 0.04 -0.02 -0.09 -0.01 -0.03 -0.02 10 1 0.04 0.10 0.09 0.07 -0.04 -0.20 0.01 -0.08 -0.09 11 6 -0.07 -0.04 -0.11 -0.03 0.02 -0.01 0.03 -0.00 -0.12 12 7 -0.07 -0.10 0.03 -0.03 -0.02 -0.09 0.04 0.03 -0.00 13 6 -0.14 -0.16 0.10 -0.04 -0.05 0.03 0.04 0.03 0.09 14 6 -0.11 -0.10 0.06 -0.01 -0.04 0.04 -0.05 0.06 0.06 15 6 0.04 0.10 -0.08 0.04 0.03 0.03 -0.09 0.02 -0.10 16 6 0.09 0.18 -0.11 0.07 0.07 0.01 -0.06 -0.03 -0.13 17 6 0.05 0.11 -0.07 0.04 0.06 0.02 0.00 -0.07 -0.11 18 6 -0.11 -0.10 0.07 -0.05 -0.03 0.05 0.08 -0.03 0.04 19 1 -0.16 -0.14 0.10 -0.09 -0.05 0.06 0.17 -0.09 0.08 20 1 0.08 0.14 -0.10 0.04 0.10 0.03 0.05 -0.16 -0.17 21 6 -0.07 -0.05 0.08 -0.05 -0.05 -0.07 0.06 0.05 0.16 22 1 -0.28 -0.00 0.17 -0.06 -0.16 -0.11 -0.09 0.29 0.31 23 1 -0.22 -0.08 0.18 -0.23 0.02 -0.09 0.31 -0.11 0.26 24 1 0.10 -0.34 0.10 -0.01 -0.17 -0.11 0.10 0.08 0.26 25 1 0.07 0.13 -0.10 0.06 0.01 0.04 -0.18 0.08 -0.14 26 1 -0.16 -0.15 0.10 -0.01 -0.08 0.04 -0.10 0.15 0.12 27 1 -0.07 -0.04 -0.25 -0.01 0.03 -0.12 0.02 -0.01 -0.35 28 1 0.01 0.08 0.10 0.11 -0.11 -0.33 -0.01 -0.07 -0.01 29 1 0.02 0.05 0.12 0.11 -0.11 -0.32 -0.01 -0.06 -0.12 30 1 0.06 0.01 -0.01 -0.02 0.04 0.09 -0.02 -0.04 -0.11 31 1 0.09 -0.01 -0.10 -0.07 0.10 0.29 0.00 -0.03 0.05 32 1 0.15 0.02 0.08 -0.18 0.04 -0.19 0.01 -0.01 0.00 33 1 -0.02 0.09 0.01 0.28 -0.10 -0.00 0.08 0.01 0.02 16 17 18 A A A Frequencies -- 361.9805 417.3701 428.9668 Red. masses -- 4.5009 3.2767 4.6957 Frc consts -- 0.3475 0.3363 0.5091 IR Inten -- 5.3606 1.4508 5.9690 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 0.08 0.06 0.01 0.01 -0.00 -0.07 -0.05 0.00 2 8 0.13 0.18 -0.01 0.01 0.00 -0.01 -0.06 -0.03 0.02 3 6 0.08 0.03 -0.01 -0.00 0.01 0.03 -0.00 -0.04 -0.08 4 6 -0.08 -0.02 -0.01 0.02 0.00 -0.00 -0.09 -0.02 0.01 5 6 -0.10 -0.06 0.00 0.02 0.00 -0.00 -0.09 -0.01 -0.02 6 6 -0.09 -0.07 -0.00 0.00 0.01 0.01 -0.02 -0.04 -0.03 7 6 -0.00 -0.01 0.00 -0.02 -0.01 -0.01 0.09 0.05 0.03 8 6 0.02 0.02 -0.02 -0.02 0.02 0.02 0.07 -0.04 -0.04 9 8 -0.25 -0.12 -0.04 0.01 0.01 -0.01 -0.03 -0.06 0.03 10 1 -0.22 -0.38 0.04 0.01 0.02 -0.04 -0.04 -0.11 0.09 11 6 0.01 -0.02 0.04 -0.01 -0.04 -0.04 0.13 0.14 0.10 12 7 0.00 -0.00 -0.01 -0.01 -0.08 0.03 0.13 0.22 -0.12 13 6 -0.00 -0.00 -0.02 0.00 -0.03 0.00 0.04 0.07 -0.03 14 6 0.01 -0.01 -0.01 -0.10 -0.14 0.07 -0.12 -0.15 0.12 15 6 0.01 -0.00 0.01 0.11 0.15 -0.10 0.04 0.05 -0.02 16 6 0.00 0.01 0.02 -0.04 -0.01 0.04 0.13 0.14 -0.10 17 6 -0.00 0.02 0.02 -0.12 -0.13 0.12 -0.04 -0.06 0.03 18 6 -0.01 0.01 -0.01 0.13 0.17 -0.11 -0.04 -0.04 0.02 19 1 -0.03 0.02 -0.02 0.24 0.36 -0.24 -0.07 -0.12 0.08 20 1 -0.01 0.03 0.03 -0.22 -0.27 0.20 -0.18 -0.21 0.14 21 6 -0.02 -0.00 -0.02 -0.04 0.03 -0.01 0.01 -0.04 0.00 22 1 0.01 -0.04 -0.05 0.01 0.01 -0.03 -0.15 -0.02 0.07 23 1 -0.06 0.02 -0.04 -0.02 0.03 -0.03 -0.13 -0.04 0.07 24 1 -0.02 -0.01 -0.04 -0.07 0.07 -0.02 0.15 -0.27 0.02 25 1 0.03 -0.01 0.02 0.29 0.32 -0.21 -0.00 0.02 -0.00 26 1 0.02 -0.02 -0.03 -0.20 -0.25 0.15 -0.26 -0.35 0.23 27 1 -0.01 -0.02 0.06 0.02 -0.02 -0.07 0.09 0.11 0.21 28 1 -0.09 -0.10 0.01 0.01 0.03 0.00 -0.03 -0.15 -0.01 29 1 -0.11 -0.06 0.01 0.03 -0.00 -0.02 -0.11 0.00 0.01 30 1 -0.13 0.02 -0.02 0.04 -0.01 -0.04 -0.13 0.03 0.11 31 1 0.21 -0.11 0.09 0.01 0.01 0.01 -0.06 -0.04 -0.01 32 1 0.43 0.11 0.09 0.00 0.01 -0.00 -0.06 -0.05 -0.01 33 1 0.41 0.11 0.08 0.02 0.01 0.00 -0.09 -0.07 -0.01 19 20 21 A A A Frequencies -- 449.0739 479.6417 501.8150 Red. masses -- 5.6825 1.1025 5.2413 Frc consts -- 0.6752 0.1494 0.7776 IR Inten -- 1.0872 103.3395 0.9748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 -0.01 0.00 -0.00 -0.00 0.02 -0.00 0.00 2 8 -0.02 -0.06 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.07 3 6 -0.01 0.03 0.05 -0.00 -0.00 -0.01 -0.10 0.06 0.25 4 6 0.00 0.01 -0.04 -0.00 0.00 0.00 0.01 -0.08 -0.16 5 6 -0.02 0.00 0.01 0.00 0.00 -0.00 -0.06 0.07 0.08 6 6 -0.01 -0.00 0.02 -0.00 0.00 0.01 -0.01 0.03 0.01 7 6 0.06 0.01 -0.02 -0.00 0.01 0.02 0.08 -0.04 -0.22 8 6 0.01 0.06 0.04 -0.00 0.00 0.02 -0.04 0.00 0.20 9 8 -0.07 0.00 -0.02 0.01 -0.02 -0.07 0.06 -0.08 -0.01 10 1 -0.01 -0.15 -0.18 -0.24 0.31 0.91 0.03 -0.01 0.04 11 6 0.24 -0.07 0.00 0.01 -0.00 -0.00 0.02 0.02 -0.10 12 7 0.24 -0.16 0.02 0.01 -0.01 -0.01 0.03 0.10 0.22 13 6 0.13 -0.15 -0.05 0.01 -0.01 0.00 -0.03 0.07 -0.10 14 6 -0.02 -0.03 -0.13 0.00 0.00 -0.00 -0.03 -0.03 -0.06 15 6 -0.06 -0.02 -0.05 -0.00 0.00 -0.00 0.02 -0.03 0.05 16 6 -0.14 0.17 0.04 -0.01 0.00 0.00 0.09 0.04 0.00 17 6 0.03 0.10 0.07 0.00 0.00 0.00 -0.03 0.01 0.02 18 6 -0.01 -0.03 0.08 0.00 0.00 0.00 -0.09 -0.04 -0.08 19 1 -0.19 0.04 0.02 0.00 0.01 0.00 -0.18 -0.08 -0.06 20 1 0.11 0.06 -0.01 0.01 -0.00 -0.00 -0.14 0.03 0.12 21 6 -0.23 0.19 0.03 -0.01 0.01 0.00 0.05 -0.05 -0.02 22 1 -0.23 0.16 0.02 -0.01 0.01 0.00 0.03 -0.10 -0.03 23 1 -0.28 0.21 0.03 -0.01 0.01 0.00 -0.06 -0.01 -0.02 24 1 -0.22 0.15 0.02 -0.01 0.01 0.00 0.08 -0.13 -0.04 25 1 0.07 -0.13 0.03 0.00 0.00 -0.00 -0.00 -0.12 0.11 26 1 -0.05 0.08 -0.08 0.00 0.01 -0.00 -0.03 -0.18 -0.08 27 1 0.34 -0.00 0.07 0.01 0.00 -0.02 -0.04 -0.02 0.09 28 1 -0.02 -0.03 0.03 0.00 -0.00 -0.00 -0.03 0.02 0.07 29 1 -0.03 -0.01 -0.00 0.00 -0.00 -0.01 -0.05 0.09 0.11 30 1 0.01 -0.01 -0.14 0.01 -0.01 -0.03 0.17 -0.24 -0.55 31 1 -0.04 0.02 -0.02 0.00 -0.00 -0.01 -0.00 -0.06 0.01 32 1 -0.11 -0.05 -0.01 0.00 0.00 -0.01 0.03 -0.02 0.03 33 1 -0.10 -0.03 -0.01 -0.00 -0.01 -0.01 0.08 0.05 0.02 22 23 24 A A A Frequencies -- 516.3183 537.0377 560.3718 Red. masses -- 5.3190 4.8672 3.7380 Frc consts -- 0.8354 0.8271 0.6916 IR Inten -- 6.2324 12.3806 1.8342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 -0.02 -0.02 0.00 -0.07 -0.04 0.00 2 8 0.14 -0.14 0.08 -0.16 0.13 -0.09 -0.04 -0.02 0.03 3 6 0.11 0.07 0.08 -0.10 0.08 -0.06 0.03 0.07 -0.06 4 6 0.10 -0.01 -0.03 0.11 0.17 -0.04 0.06 0.07 -0.15 5 6 0.02 -0.16 0.11 0.12 0.09 0.03 -0.05 0.04 0.18 6 6 -0.08 -0.10 0.01 0.22 -0.01 0.05 0.13 -0.13 -0.10 7 6 -0.07 -0.09 -0.05 0.01 -0.12 0.05 0.08 -0.04 0.05 8 6 -0.07 0.20 -0.03 -0.02 -0.03 0.03 0.02 0.10 0.11 9 8 -0.10 0.23 -0.13 -0.07 -0.09 0.00 -0.08 -0.01 -0.07 10 1 -0.11 0.18 -0.05 -0.06 -0.17 0.01 -0.06 -0.18 -0.04 11 6 -0.01 -0.14 0.03 -0.04 -0.17 0.06 0.02 -0.00 0.05 12 7 -0.04 0.01 -0.04 -0.06 -0.08 -0.05 0.00 0.07 -0.06 13 6 0.08 0.14 -0.05 0.11 0.12 -0.05 -0.11 -0.08 0.08 14 6 -0.01 0.00 0.04 0.02 0.01 0.03 -0.02 -0.01 0.04 15 6 -0.04 -0.03 0.03 -0.05 -0.05 0.01 0.04 0.06 -0.02 16 6 0.08 0.08 -0.07 0.06 0.09 -0.08 -0.05 -0.10 0.05 17 6 -0.04 -0.05 0.01 -0.03 -0.05 0.02 0.02 0.05 -0.05 18 6 -0.01 0.00 0.02 0.03 0.02 0.04 -0.03 -0.01 -0.00 19 1 -0.09 -0.17 0.14 -0.08 -0.17 0.17 0.12 0.15 -0.11 20 1 -0.17 -0.21 0.11 -0.16 -0.26 0.12 0.15 0.24 -0.15 21 6 0.03 -0.02 -0.00 -0.01 0.02 0.00 0.03 -0.03 -0.00 22 1 -0.06 -0.00 0.04 -0.10 0.04 0.04 0.10 -0.04 -0.03 23 1 -0.03 -0.03 0.03 -0.06 0.01 0.04 0.10 -0.04 -0.03 24 1 0.10 -0.14 0.01 0.07 -0.10 0.02 -0.04 0.08 -0.01 25 1 -0.19 -0.17 0.11 -0.21 -0.22 0.12 0.16 0.26 -0.15 26 1 -0.13 -0.14 0.14 -0.14 -0.14 0.16 0.11 0.14 -0.07 27 1 -0.07 -0.17 0.12 -0.08 -0.19 0.10 -0.04 -0.05 0.03 28 1 -0.06 0.02 -0.02 0.23 0.07 0.02 0.17 -0.23 -0.22 29 1 0.01 -0.15 0.13 -0.04 0.02 0.02 -0.21 0.03 0.31 30 1 -0.03 0.06 -0.21 0.21 0.10 -0.01 0.04 0.07 -0.28 31 1 0.09 0.25 -0.07 -0.12 -0.23 0.04 -0.03 -0.01 -0.04 32 1 -0.18 -0.02 -0.04 0.13 0.02 0.04 -0.07 -0.04 0.00 33 1 -0.18 -0.00 -0.04 0.13 0.02 0.03 -0.12 -0.04 -0.01 25 26 27 A A A Frequencies -- 566.6139 614.2401 656.6479 Red. masses -- 4.3985 4.2869 6.2211 Frc consts -- 0.8320 0.9530 1.5804 IR Inten -- 3.5784 10.0715 3.8862 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 -0.01 -0.03 -0.02 0.01 0.02 0.02 -0.00 2 8 -0.02 -0.05 -0.05 0.00 -0.02 0.06 -0.07 0.09 -0.05 3 6 -0.01 0.14 0.09 0.09 -0.04 -0.23 -0.06 -0.05 0.02 4 6 -0.00 0.17 0.08 -0.02 0.06 0.02 0.07 -0.08 0.04 5 6 0.07 -0.11 -0.18 -0.02 -0.02 0.01 0.09 -0.08 0.06 6 6 0.04 -0.04 0.25 0.04 -0.06 -0.00 -0.00 -0.01 -0.01 7 6 0.12 -0.08 -0.03 -0.01 0.06 0.20 -0.07 -0.04 -0.02 8 6 0.10 0.02 -0.14 0.01 0.06 0.10 -0.09 -0.02 -0.04 9 8 -0.11 0.02 0.01 -0.01 -0.01 -0.02 -0.01 0.06 -0.02 10 1 -0.11 -0.15 0.14 0.00 -0.09 -0.04 -0.02 0.16 -0.06 11 6 0.04 -0.03 -0.05 0.00 0.01 -0.18 0.03 -0.03 0.04 12 7 0.03 0.09 0.07 0.02 -0.02 0.23 0.03 0.08 -0.11 13 6 -0.09 -0.03 0.01 -0.02 0.03 -0.08 -0.02 -0.03 -0.08 14 6 -0.04 -0.00 -0.01 -0.06 0.04 -0.12 -0.25 0.08 -0.09 15 6 0.03 0.04 0.02 -0.04 0.01 0.08 -0.09 0.23 0.16 16 6 -0.00 -0.06 0.04 0.07 0.06 0.01 0.00 -0.00 0.10 17 6 -0.00 0.03 -0.02 -0.00 -0.03 0.05 0.28 -0.10 0.11 18 6 -0.06 -0.02 -0.05 -0.00 -0.03 -0.13 0.10 -0.24 -0.14 19 1 -0.00 0.08 -0.12 -0.14 -0.08 -0.10 0.07 -0.15 -0.20 20 1 0.04 0.19 -0.04 -0.14 -0.07 0.19 0.31 0.03 0.10 21 6 0.04 -0.04 -0.01 0.03 -0.01 0.00 -0.00 0.02 0.05 22 1 0.09 -0.06 -0.03 0.00 -0.03 0.00 -0.00 0.08 0.07 23 1 0.05 -0.03 -0.02 -0.04 0.01 0.01 0.08 -0.02 0.06 24 1 0.01 0.01 -0.02 0.07 -0.09 -0.01 -0.02 0.08 0.07 25 1 0.10 0.14 -0.05 -0.07 -0.14 0.17 0.05 0.26 0.14 26 1 0.06 0.04 -0.11 -0.08 -0.10 -0.12 -0.18 0.06 -0.16 27 1 -0.05 -0.10 -0.13 0.01 0.02 -0.55 0.01 -0.04 0.11 28 1 -0.03 -0.01 0.46 0.11 -0.20 -0.24 0.01 0.12 -0.02 29 1 -0.03 -0.24 -0.37 -0.08 -0.05 -0.02 0.14 -0.05 0.07 30 1 -0.08 0.22 0.07 -0.12 0.15 0.18 0.12 -0.13 0.05 31 1 -0.06 0.01 0.02 0.01 0.03 -0.02 -0.05 -0.13 0.03 32 1 -0.12 -0.06 -0.03 -0.03 -0.01 -0.01 0.12 0.04 0.03 33 1 -0.06 -0.05 -0.01 -0.09 -0.04 -0.01 0.13 0.04 0.02 28 29 30 A A A Frequencies -- 675.6602 714.7402 716.9759 Red. masses -- 5.6504 4.5352 3.9657 Frc consts -- 1.5198 1.3650 1.2011 IR Inten -- 11.6627 6.3906 4.9492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.01 0.01 0.00 0.01 0.00 0.00 2 8 0.14 -0.15 0.07 0.03 -0.02 0.03 0.04 -0.04 0.04 3 6 0.05 0.12 0.11 0.05 -0.05 -0.14 0.05 -0.01 -0.11 4 6 -0.09 0.13 -0.11 -0.04 0.02 0.04 -0.03 0.07 0.01 5 6 -0.16 0.19 -0.07 0.00 0.06 -0.15 -0.01 0.02 -0.10 6 6 0.01 0.04 -0.05 -0.05 0.09 0.03 -0.01 0.02 0.05 7 6 0.07 0.03 -0.02 0.02 -0.03 -0.13 0.02 -0.05 -0.09 8 6 0.15 -0.03 -0.06 -0.07 0.06 0.22 -0.04 0.05 0.17 9 8 0.02 -0.11 0.06 0.03 -0.04 -0.02 0.02 -0.04 -0.01 10 1 0.03 -0.23 0.12 0.03 -0.02 -0.05 0.02 -0.05 -0.03 11 6 -0.11 0.02 0.06 0.11 -0.15 0.04 -0.10 -0.01 -0.01 12 7 -0.12 -0.15 -0.10 0.07 -0.12 -0.08 -0.09 0.10 0.03 13 6 -0.02 -0.03 -0.01 0.02 0.02 -0.01 0.08 0.11 -0.07 14 6 -0.05 0.10 -0.05 -0.12 0.07 0.03 0.03 -0.12 0.04 15 6 -0.09 0.06 0.10 -0.08 0.12 0.05 0.13 0.01 -0.08 16 6 0.04 0.06 -0.01 0.00 -0.05 0.01 -0.09 -0.08 0.06 17 6 0.10 -0.10 0.08 -0.07 0.07 -0.02 0.15 0.01 -0.04 18 6 0.12 -0.04 -0.07 -0.09 0.05 0.04 0.03 -0.13 0.02 19 1 0.07 -0.10 -0.03 -0.12 0.10 0.00 -0.05 -0.33 0.16 20 1 0.02 -0.21 0.14 -0.07 0.18 -0.00 0.18 -0.05 -0.08 21 6 0.00 0.02 0.01 0.15 -0.13 -0.02 -0.15 0.09 0.03 22 1 -0.06 0.07 0.06 0.16 -0.13 -0.02 -0.03 0.10 -0.01 23 1 0.01 -0.01 0.05 0.18 -0.15 -0.02 -0.04 0.10 -0.02 24 1 0.05 -0.03 0.04 0.15 -0.11 -0.02 -0.25 0.28 0.03 25 1 -0.17 -0.06 0.18 -0.13 0.22 -0.02 0.19 -0.03 -0.05 26 1 -0.10 0.04 -0.02 -0.13 0.15 0.06 -0.08 -0.35 0.11 27 1 -0.08 0.04 0.07 0.15 -0.12 0.25 -0.18 -0.07 0.11 28 1 -0.04 -0.09 0.10 -0.12 0.16 0.23 -0.05 0.06 0.18 29 1 -0.24 0.16 -0.08 -0.05 0.19 0.17 -0.13 0.08 0.12 30 1 -0.12 0.15 -0.24 -0.08 0.09 0.32 -0.10 0.15 0.19 31 1 0.11 0.24 -0.05 0.03 0.06 0.00 0.05 0.09 -0.01 32 1 -0.19 -0.06 -0.04 -0.02 0.01 -0.01 -0.04 -0.00 -0.02 33 1 -0.18 -0.05 -0.03 -0.03 -0.01 -0.01 -0.05 -0.01 -0.01 31 32 33 A A A Frequencies -- 730.7517 777.0698 804.0372 Red. masses -- 3.2631 1.5052 2.7018 Frc consts -- 1.0266 0.5355 1.0291 IR Inten -- 4.5733 47.2424 2.7170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.04 -0.03 -0.00 2 8 -0.02 0.02 -0.01 -0.01 0.01 -0.03 -0.05 0.05 -0.02 3 6 0.02 -0.02 -0.07 -0.02 0.03 0.08 0.05 -0.00 -0.05 4 6 0.01 -0.00 0.02 0.02 -0.04 -0.07 -0.01 -0.01 0.07 5 6 0.04 -0.07 -0.06 0.03 -0.06 -0.04 0.02 -0.11 0.07 6 6 0.00 -0.02 0.03 0.03 -0.05 -0.06 -0.01 -0.03 0.06 7 6 0.05 -0.03 -0.12 0.01 0.03 0.05 0.09 0.03 -0.12 8 6 -0.04 0.06 0.15 0.02 0.00 -0.02 0.04 0.05 0.07 9 8 -0.00 0.01 -0.03 -0.01 0.01 -0.00 -0.01 0.00 -0.01 10 1 0.00 -0.01 -0.04 -0.01 -0.01 0.03 0.00 -0.08 0.00 11 6 -0.03 0.06 0.02 -0.01 0.07 -0.01 -0.05 0.19 0.00 12 7 -0.03 0.07 -0.04 -0.00 -0.05 0.01 -0.04 -0.11 -0.03 13 6 -0.11 -0.14 0.09 0.02 0.01 -0.01 -0.00 -0.04 0.01 14 6 0.09 0.04 -0.03 -0.01 0.01 -0.02 0.00 0.05 -0.05 15 6 -0.04 -0.11 0.04 0.01 0.02 -0.02 0.00 0.05 -0.04 16 6 0.08 0.12 -0.07 -0.02 -0.02 0.01 -0.03 -0.03 0.02 17 6 -0.03 -0.12 0.06 0.01 0.03 -0.01 0.04 0.04 0.01 18 6 0.08 0.02 -0.05 -0.00 0.01 0.01 0.04 0.05 0.03 19 1 0.30 0.24 -0.20 -0.10 -0.08 0.08 -0.18 -0.18 0.19 20 1 0.02 -0.12 0.02 -0.05 -0.04 0.04 -0.12 -0.19 0.13 21 6 -0.05 0.07 -0.00 0.01 -0.02 0.00 0.03 -0.04 -0.00 22 1 -0.18 0.08 0.05 0.05 -0.02 -0.01 0.10 -0.03 -0.02 23 1 -0.16 0.06 0.06 0.04 -0.02 -0.02 0.12 -0.04 -0.04 24 1 0.07 -0.13 0.01 -0.02 0.03 -0.00 -0.04 0.08 0.00 25 1 -0.00 -0.11 0.04 -0.06 -0.06 0.04 -0.21 -0.22 0.13 26 1 0.27 0.25 -0.18 -0.12 -0.11 0.07 -0.28 -0.25 0.20 27 1 -0.08 0.03 0.11 0.03 0.09 -0.12 0.02 0.24 0.12 28 1 -0.09 0.08 0.31 -0.12 0.10 0.40 0.03 -0.12 -0.08 29 1 -0.08 0.05 0.31 -0.18 0.16 0.62 0.12 -0.22 -0.24 30 1 -0.08 0.09 0.26 -0.15 0.14 0.43 0.04 -0.09 -0.33 31 1 -0.03 -0.03 0.02 -0.03 -0.03 0.03 -0.07 -0.11 -0.00 32 1 0.01 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.02 0.02 33 1 0.01 -0.01 0.00 0.02 -0.01 0.00 0.00 -0.02 0.01 34 35 36 A A A Frequencies -- 833.3990 843.3132 845.3564 Red. masses -- 3.9086 1.5471 3.1681 Frc consts -- 1.5995 0.6482 1.3339 IR Inten -- 11.5039 4.7119 8.2753 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 -0.01 0.00 0.02 0.02 -0.00 2 8 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 3 6 0.00 0.03 -0.01 0.02 0.03 -0.00 -0.04 -0.09 0.01 4 6 0.03 0.07 -0.02 0.04 0.05 -0.01 -0.12 -0.16 0.02 5 6 0.01 -0.05 0.02 0.02 -0.06 0.03 -0.05 0.13 -0.06 6 6 -0.02 -0.02 -0.00 -0.07 0.00 -0.02 0.20 -0.02 0.07 7 6 -0.04 -0.01 -0.01 -0.02 0.02 -0.02 0.09 -0.03 0.02 8 6 -0.02 -0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.01 9 8 0.02 -0.04 0.02 0.02 -0.05 0.02 -0.07 0.14 -0.07 10 1 0.02 -0.01 0.01 0.02 -0.05 0.03 -0.06 0.08 -0.06 11 6 -0.08 0.06 -0.03 -0.00 0.02 -0.00 -0.03 0.01 0.01 12 7 -0.05 0.06 0.03 0.00 -0.03 -0.00 -0.03 0.00 0.00 13 6 0.10 0.02 -0.05 0.01 0.02 -0.01 0.00 -0.01 0.00 14 6 -0.14 -0.07 -0.16 -0.04 -0.06 0.06 -0.06 -0.05 -0.02 15 6 -0.08 -0.10 -0.17 -0.03 -0.04 0.05 -0.04 -0.05 -0.02 16 6 -0.03 0.05 -0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 17 6 0.08 0.00 0.20 0.02 0.04 -0.04 0.06 0.05 0.02 18 6 0.02 0.04 0.22 0.03 0.04 -0.04 0.05 0.06 0.01 19 1 0.07 0.39 -0.02 -0.24 -0.34 0.22 -0.25 -0.27 0.24 20 1 0.38 0.15 -0.07 -0.22 -0.24 0.16 -0.16 -0.28 0.20 21 6 0.11 -0.08 -0.02 -0.01 0.01 -0.00 0.02 -0.02 -0.00 22 1 0.04 -0.10 -0.00 -0.02 0.02 0.01 0.03 -0.02 -0.01 23 1 0.06 -0.10 0.02 -0.02 0.01 0.01 0.03 -0.02 -0.00 24 1 0.19 -0.21 -0.02 0.01 -0.01 0.01 0.02 -0.01 0.00 25 1 0.26 0.07 -0.28 0.26 0.35 -0.20 0.20 0.17 -0.17 26 1 -0.07 0.26 -0.19 0.33 0.39 -0.25 0.16 0.28 -0.20 27 1 -0.11 0.05 0.06 0.03 0.04 0.03 -0.07 -0.02 -0.03 28 1 -0.02 0.04 -0.02 -0.07 0.06 -0.04 0.17 -0.20 0.13 29 1 -0.05 -0.07 0.02 0.03 -0.05 0.04 -0.06 0.12 -0.08 30 1 -0.03 0.12 -0.03 -0.03 0.10 -0.04 0.06 -0.28 0.08 31 1 0.02 0.03 -0.00 -0.02 -0.02 0.00 0.02 0.01 0.00 32 1 -0.01 -0.00 -0.00 -0.01 -0.01 0.00 0.03 0.02 0.00 33 1 -0.02 -0.00 -0.00 -0.01 -0.01 0.00 0.03 0.02 0.00 37 38 39 A A A Frequencies -- 860.2645 891.7807 919.0919 Red. masses -- 2.5231 1.3483 3.7412 Frc consts -- 1.1001 0.6318 1.8620 IR Inten -- 28.3873 3.8875 36.4781 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.00 -0.00 -0.00 -0.00 0.13 0.11 -0.00 2 8 0.02 -0.03 0.01 0.00 -0.00 -0.01 0.04 -0.11 0.05 3 6 -0.02 0.01 -0.00 -0.01 0.01 0.03 -0.14 -0.02 -0.04 4 6 0.04 0.06 -0.03 0.03 -0.04 -0.12 0.01 0.14 -0.03 5 6 0.00 0.02 -0.01 -0.01 0.01 0.04 -0.01 -0.04 -0.00 6 6 -0.05 0.02 -0.02 -0.02 0.03 0.09 0.14 -0.09 0.07 7 6 -0.06 -0.04 0.02 0.01 -0.01 -0.03 -0.11 -0.06 -0.02 8 6 -0.05 -0.03 -0.02 0.00 0.01 0.01 -0.18 -0.11 -0.01 9 8 0.02 -0.04 0.02 -0.00 0.00 -0.00 0.00 -0.01 0.01 10 1 0.01 0.06 -0.01 -0.01 -0.00 0.02 -0.02 0.30 -0.11 11 6 0.04 -0.09 0.03 -0.01 0.01 -0.01 0.02 0.19 -0.08 12 7 0.04 0.15 -0.01 -0.01 -0.01 -0.01 0.07 -0.04 -0.01 13 6 -0.09 -0.14 0.09 -0.00 -0.00 -0.00 0.02 -0.02 -0.01 14 6 0.00 0.03 -0.08 0.00 0.00 0.01 0.01 0.01 0.04 15 6 0.01 -0.00 -0.09 -0.00 0.00 0.00 -0.00 0.03 0.05 16 6 -0.02 -0.01 0.02 0.00 -0.00 -0.00 0.00 -0.01 -0.01 17 6 0.07 0.07 0.02 0.00 -0.00 0.00 -0.03 0.01 -0.04 18 6 0.05 0.09 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.01 19 1 -0.27 -0.23 0.20 0.01 0.00 0.00 -0.01 -0.01 -0.01 20 1 -0.30 -0.42 0.32 0.01 0.01 -0.01 -0.07 -0.01 -0.01 21 6 0.02 -0.04 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 1 0.15 -0.05 -0.04 -0.01 0.01 0.00 -0.01 0.02 0.01 23 1 0.11 -0.03 -0.06 0.00 -0.00 0.00 0.01 -0.01 0.00 24 1 -0.07 0.11 -0.01 0.00 0.00 0.00 -0.00 0.01 0.01 25 1 -0.17 -0.32 0.12 -0.01 0.01 0.00 -0.05 0.06 0.03 26 1 -0.17 -0.12 0.06 -0.00 -0.00 0.01 0.02 0.03 0.03 27 1 -0.04 -0.15 -0.10 0.00 0.02 0.15 0.20 0.31 0.40 28 1 -0.02 0.08 -0.09 0.15 -0.18 -0.46 0.15 -0.07 0.06 29 1 -0.01 0.02 -0.00 0.08 -0.10 -0.26 -0.39 -0.19 0.02 30 1 0.01 0.09 0.08 -0.22 0.23 0.70 0.04 0.12 -0.08 31 1 0.05 0.06 -0.00 -0.01 0.00 0.02 0.19 0.23 -0.03 32 1 -0.00 0.01 -0.01 0.00 0.00 -0.01 0.02 0.07 -0.02 33 1 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 0.02 0.08 -0.02 40 41 42 A A A Frequencies -- 951.5083 956.1415 957.9934 Red. masses -- 1.2957 1.3055 1.2625 Frc consts -- 0.6912 0.7032 0.6827 IR Inten -- 2.6857 0.5678 3.7866 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 2 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 3 6 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.01 4 6 0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.00 -0.03 5 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.03 0.03 0.09 6 6 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.03 -0.03 -0.08 7 6 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 8 6 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 0.00 0.03 9 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 1 -0.00 0.02 -0.01 -0.00 0.01 -0.00 -0.00 0.02 -0.01 11 6 0.01 -0.00 0.02 0.01 -0.00 0.01 0.00 0.01 0.03 12 7 0.01 0.01 -0.00 0.01 0.01 -0.00 0.01 -0.00 0.00 13 6 -0.01 -0.02 0.01 -0.01 -0.01 0.01 0.01 0.00 -0.00 14 6 0.06 0.07 -0.05 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 15 6 -0.06 -0.08 0.06 0.01 0.01 -0.02 0.01 0.01 -0.01 16 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.00 0.00 -0.01 -0.07 -0.08 0.05 -0.01 -0.01 0.00 18 6 0.00 0.01 -0.01 0.06 0.07 -0.05 0.00 0.01 -0.01 19 1 -0.06 -0.07 0.05 -0.35 -0.46 0.32 -0.03 -0.04 0.03 20 1 0.01 0.03 -0.02 0.38 0.50 -0.32 0.03 0.06 -0.03 21 6 0.01 0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 22 1 -0.06 0.00 0.02 -0.04 -0.02 0.00 0.01 -0.01 -0.01 23 1 -0.05 0.00 0.03 -0.05 0.01 0.02 -0.01 0.01 -0.00 24 1 0.06 -0.08 0.00 0.05 -0.07 -0.01 0.00 -0.01 -0.01 25 1 0.41 0.50 -0.32 -0.04 -0.08 0.04 -0.03 -0.05 0.03 26 1 -0.35 -0.45 0.29 0.01 0.02 -0.01 0.04 0.05 -0.04 27 1 -0.00 -0.01 -0.11 0.00 -0.01 -0.06 0.00 0.01 -0.20 28 1 -0.01 0.02 0.04 0.02 -0.03 -0.08 -0.18 0.21 0.59 29 1 0.01 -0.02 -0.05 -0.03 0.03 0.08 0.16 -0.22 -0.59 30 1 -0.00 0.01 0.02 0.02 -0.01 -0.03 -0.07 0.08 0.22 31 1 0.01 0.01 -0.00 0.01 0.01 -0.00 0.01 0.02 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 33 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 43 44 45 A A A Frequencies -- 984.3364 1018.0683 1036.1772 Red. masses -- 1.5499 1.4005 2.7720 Frc consts -- 0.8848 0.8552 1.7535 IR Inten -- 15.0811 0.1085 2.4048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 8 0.00 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 0.03 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 -0.01 -0.02 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 6 6 0.01 -0.01 -0.04 -0.00 0.00 0.00 -0.00 0.00 -0.00 7 6 -0.02 0.02 0.07 0.00 -0.00 -0.01 -0.00 -0.01 0.01 8 6 0.03 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 0.00 -0.07 0.03 -0.00 0.01 -0.00 0.00 -0.01 0.00 11 6 0.00 -0.04 -0.17 0.00 0.00 0.02 -0.00 -0.01 -0.01 12 7 -0.01 0.02 0.01 0.00 0.00 0.01 -0.00 0.02 0.00 13 6 -0.03 -0.03 0.00 -0.01 -0.01 -0.03 0.00 -0.02 0.01 14 6 0.02 0.02 0.01 0.03 -0.02 0.02 -0.09 -0.04 -0.18 15 6 -0.01 -0.00 0.00 0.02 0.01 0.05 0.06 0.07 0.17 16 6 -0.01 -0.00 -0.01 -0.02 -0.01 -0.05 0.02 -0.03 -0.00 17 6 0.02 -0.01 0.03 0.02 0.02 0.06 -0.09 -0.03 -0.16 18 6 0.01 0.02 -0.00 -0.02 0.03 0.01 0.06 0.08 0.18 19 1 -0.09 -0.06 0.05 -0.16 0.09 -0.03 0.37 -0.07 0.30 20 1 0.06 0.02 -0.01 0.03 0.05 0.06 0.03 -0.26 -0.31 21 6 -0.01 -0.01 -0.02 -0.05 -0.04 -0.13 -0.01 0.02 -0.01 22 1 -0.05 0.06 0.03 -0.35 0.47 0.20 -0.09 0.06 0.03 23 1 0.07 -0.06 0.01 0.50 -0.39 0.09 -0.02 -0.01 0.03 24 1 0.01 0.01 0.03 0.08 0.09 0.25 0.03 -0.02 0.02 25 1 -0.01 0.05 -0.03 0.02 -0.00 0.06 0.30 -0.09 0.29 26 1 -0.04 -0.06 0.07 0.11 -0.10 -0.06 0.07 -0.30 -0.37 27 1 0.02 -0.03 0.90 -0.01 -0.00 -0.16 -0.03 -0.03 0.08 28 1 -0.07 0.08 0.23 0.00 -0.01 -0.01 -0.01 0.02 0.00 29 1 0.07 -0.01 -0.10 -0.00 0.00 0.00 0.01 0.01 -0.00 30 1 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 31 1 -0.03 -0.04 0.00 0.00 0.00 -0.00 -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 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 46 47 48 A A A Frequencies -- 1074.6644 1113.6976 1118.1943 Red. masses -- 1.4968 2.8257 3.1284 Frc consts -- 1.0185 2.0649 2.3047 IR Inten -- 16.8421 45.6232 49.5885 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.09 -0.14 0.02 -0.14 -0.14 0.01 2 8 -0.00 -0.00 0.00 0.12 0.12 -0.01 0.14 0.15 -0.01 3 6 -0.00 0.00 -0.00 0.07 0.03 0.01 0.06 -0.04 0.03 4 6 -0.00 0.00 -0.00 -0.15 -0.05 -0.03 0.15 0.05 0.03 5 6 0.00 -0.00 0.00 0.02 -0.05 0.02 -0.09 0.11 -0.06 6 6 0.00 0.00 -0.00 0.17 0.06 0.03 -0.07 -0.08 0.01 7 6 0.00 0.00 -0.00 -0.13 -0.02 -0.04 -0.06 -0.08 -0.01 8 6 0.00 -0.00 0.00 -0.06 0.00 -0.02 -0.06 -0.05 0.00 9 8 0.00 0.00 0.00 0.02 -0.03 0.02 -0.01 0.02 -0.01 10 1 0.00 -0.00 0.00 0.01 0.09 -0.03 -0.02 0.12 -0.04 11 6 0.00 0.00 0.00 -0.00 0.00 0.03 -0.01 0.07 0.00 12 7 -0.00 -0.00 0.00 0.03 0.02 -0.00 0.02 0.00 0.00 13 6 0.00 0.00 -0.00 0.02 -0.02 0.00 0.02 -0.01 -0.01 14 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 15 6 -0.02 -0.02 0.02 -0.00 0.01 0.01 -0.00 0.00 0.01 16 6 0.08 0.09 -0.06 -0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 -0.02 -0.03 0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.01 18 6 0.00 0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 19 1 0.02 -0.00 0.02 -0.03 0.00 -0.01 -0.02 0.00 -0.01 20 1 0.08 0.09 -0.08 -0.02 0.02 0.00 -0.02 0.02 0.00 21 6 -0.08 -0.11 0.07 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 1 0.45 -0.03 -0.09 -0.00 0.01 0.00 0.01 0.00 -0.00 23 1 0.36 -0.03 -0.23 0.01 -0.01 0.00 0.01 -0.01 -0.00 24 1 -0.46 0.55 0.02 0.00 0.00 0.00 -0.00 0.01 0.00 25 1 0.10 0.10 -0.06 0.01 0.00 0.01 0.01 0.00 0.01 26 1 0.00 -0.02 -0.02 -0.01 0.03 0.02 -0.02 0.04 0.03 27 1 0.00 0.00 -0.01 0.08 0.05 -0.11 0.03 0.09 -0.04 28 1 0.00 0.00 0.00 0.25 0.52 -0.12 -0.13 -0.41 0.12 29 1 -0.00 -0.00 0.00 -0.10 -0.13 0.01 -0.36 -0.01 -0.11 30 1 -0.00 0.00 -0.00 -0.54 0.21 -0.23 0.56 -0.20 0.23 31 1 0.00 0.00 -0.00 -0.02 0.00 -0.01 -0.12 -0.12 0.01 32 1 0.00 0.00 0.00 -0.12 -0.11 -0.02 -0.03 -0.09 0.01 33 1 0.00 0.00 -0.00 -0.14 -0.10 0.02 -0.04 -0.09 0.02 49 50 51 A A A Frequencies -- 1144.7357 1186.2732 1200.6514 Red. masses -- 1.2751 1.2644 1.5147 Frc consts -- 0.9845 1.0483 1.2865 IR Inten -- 10.2316 0.6849 24.5311 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.04 -0.04 -0.12 -0.01 -0.00 -0.00 2 8 -0.00 -0.00 0.00 -0.02 0.02 0.06 0.01 0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 4 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 6 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.04 -0.01 8 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 9 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 10 1 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.00 0.05 -0.02 11 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.05 -0.03 0.00 12 7 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.04 -0.01 13 6 0.01 0.02 0.03 -0.00 0.00 0.00 -0.12 0.10 0.02 14 6 -0.06 0.03 -0.02 -0.00 -0.00 -0.00 0.00 -0.02 -0.03 15 6 0.04 -0.05 -0.03 0.00 -0.00 -0.00 -0.03 -0.02 -0.06 16 6 0.01 0.01 0.03 0.00 -0.00 -0.00 0.02 -0.02 -0.00 17 6 -0.05 0.04 -0.00 0.00 -0.00 0.00 0.03 0.01 0.06 18 6 0.03 -0.05 -0.03 -0.00 0.00 0.00 0.01 0.00 0.02 19 1 0.43 -0.24 0.11 0.00 -0.00 0.00 0.44 -0.20 0.19 20 1 -0.26 0.36 0.23 0.00 0.00 0.00 -0.09 0.21 0.21 21 6 -0.02 -0.01 -0.04 -0.00 0.00 0.00 -0.01 0.01 0.00 22 1 -0.07 0.11 0.04 -0.00 0.00 0.00 -0.01 0.01 0.00 23 1 0.10 -0.09 0.02 -0.00 0.00 -0.00 -0.01 0.01 -0.00 24 1 0.02 0.02 0.06 -0.00 0.00 0.00 -0.00 -0.00 0.00 25 1 0.39 -0.24 0.11 -0.00 0.00 -0.00 -0.30 0.13 -0.17 26 1 -0.25 0.32 0.20 0.00 -0.00 -0.00 0.23 -0.40 -0.31 27 1 0.01 0.01 0.05 -0.00 -0.00 -0.00 0.14 0.03 0.01 28 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.11 -0.02 29 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.26 -0.14 -0.03 30 1 -0.01 0.00 -0.00 -0.01 0.01 0.01 0.08 -0.05 0.04 31 1 0.00 -0.00 0.00 -0.07 0.09 0.24 -0.01 -0.01 0.00 32 1 0.00 0.00 0.00 -0.44 -0.46 0.23 0.01 -0.00 0.00 33 1 0.00 0.00 -0.00 0.34 0.57 0.09 0.01 -0.00 0.00 52 53 54 A A A Frequencies -- 1206.0013 1220.1796 1225.6106 Red. masses -- 1.2294 1.4623 2.0630 Frc consts -- 1.0535 1.2827 1.8258 IR Inten -- 18.4249 1.0762 63.9130 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.03 0.07 -0.07 0.05 0.05 -0.03 0.02 2 8 0.02 0.04 -0.01 -0.02 0.05 -0.02 -0.04 0.01 -0.01 3 6 -0.03 0.02 -0.02 -0.04 0.02 -0.02 -0.01 0.03 -0.01 4 6 -0.02 0.01 -0.01 0.02 -0.02 0.01 0.00 -0.02 0.01 5 6 0.05 0.03 0.01 -0.02 -0.05 0.01 -0.02 -0.01 -0.00 6 6 -0.02 -0.03 0.00 -0.00 0.04 -0.01 -0.02 0.02 -0.01 7 6 0.01 -0.02 0.01 0.06 0.05 0.01 0.01 -0.04 0.02 8 6 -0.03 -0.04 0.00 0.01 -0.02 0.01 0.04 -0.01 0.02 9 8 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.02 -0.01 10 1 -0.03 0.18 -0.07 -0.02 0.10 -0.04 0.01 -0.15 0.05 11 6 0.01 0.01 -0.00 0.02 -0.02 -0.00 -0.06 0.03 -0.00 12 7 0.01 -0.01 -0.00 -0.01 -0.02 -0.00 -0.01 0.05 0.01 13 6 -0.02 0.02 0.00 -0.05 0.04 0.01 0.15 -0.13 -0.02 14 6 0.00 -0.00 -0.01 -0.02 0.02 0.01 0.06 -0.05 -0.00 15 6 -0.01 -0.00 -0.01 0.03 -0.02 -0.01 -0.06 0.06 0.03 16 6 0.00 -0.00 -0.00 0.02 -0.01 -0.00 -0.05 0.05 0.01 17 6 0.00 0.01 0.01 0.03 -0.03 -0.00 -0.07 0.05 -0.01 18 6 0.01 -0.00 0.01 -0.02 0.02 0.00 0.05 -0.05 -0.01 19 1 0.11 -0.05 0.05 -0.13 0.08 -0.04 0.19 -0.12 0.03 20 1 -0.03 0.06 0.06 0.12 -0.16 -0.11 -0.24 0.30 0.17 21 6 -0.00 0.00 0.00 -0.01 0.01 0.00 0.03 -0.03 -0.01 22 1 0.00 0.00 -0.00 -0.01 0.01 0.00 0.04 -0.03 -0.01 23 1 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.04 -0.03 -0.01 24 1 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.03 -0.03 -0.00 25 1 -0.09 0.05 -0.05 0.20 -0.12 0.06 -0.35 0.22 -0.08 26 1 0.06 -0.10 -0.08 -0.09 0.12 0.08 0.15 -0.14 -0.09 27 1 0.02 0.02 0.01 0.01 -0.04 0.02 -0.23 -0.08 0.01 28 1 -0.08 -0.40 0.12 0.02 0.17 -0.06 0.02 0.26 -0.10 29 1 0.60 0.30 0.08 -0.26 -0.16 -0.02 -0.10 -0.05 -0.01 30 1 -0.21 0.14 -0.11 0.22 -0.16 0.12 0.18 -0.14 0.10 31 1 0.18 0.25 -0.04 0.34 0.46 -0.06 0.20 0.28 -0.04 32 1 -0.17 -0.06 -0.07 -0.30 -0.09 -0.13 -0.17 -0.05 -0.07 33 1 -0.20 -0.05 -0.00 -0.34 -0.05 -0.01 -0.19 -0.02 -0.01 55 56 57 A A A Frequencies -- 1241.2889 1260.8411 1272.0413 Red. masses -- 2.6273 1.9263 5.0691 Frc consts -- 2.3851 1.8043 4.8326 IR Inten -- 17.2933 7.4510 109.4746 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 -0.01 0.01 -0.01 0.10 0.05 0.01 2 8 -0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.19 -0.03 -0.05 3 6 0.00 0.01 -0.00 0.04 -0.02 0.02 0.28 0.11 0.05 4 6 -0.00 -0.00 0.00 0.06 0.01 0.02 0.04 -0.14 0.06 5 6 -0.00 0.01 -0.00 -0.03 -0.05 0.01 -0.07 0.07 -0.05 6 6 -0.01 -0.00 -0.00 0.02 0.07 -0.01 0.11 -0.04 0.05 7 6 -0.02 -0.04 0.01 0.13 0.15 0.00 -0.15 -0.01 -0.05 8 6 0.02 0.00 0.01 -0.08 -0.07 -0.01 -0.12 0.24 -0.12 9 8 0.00 0.01 -0.00 -0.03 -0.03 0.00 0.06 -0.16 0.07 10 1 0.01 -0.11 0.04 -0.08 0.63 -0.24 0.03 0.17 -0.04 11 6 -0.01 0.02 -0.00 -0.02 -0.07 0.00 -0.01 -0.01 0.01 12 7 0.00 0.01 0.00 -0.03 0.02 0.00 0.01 0.02 -0.00 13 6 0.04 -0.04 -0.01 0.06 -0.05 -0.01 0.01 -0.00 0.00 14 6 -0.08 0.02 -0.05 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 15 6 0.03 -0.03 -0.00 -0.01 0.02 0.01 -0.00 0.00 -0.00 16 6 0.24 -0.21 -0.04 0.01 -0.01 0.00 0.00 -0.00 0.00 17 6 0.02 -0.03 -0.00 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 18 6 -0.01 0.06 0.07 0.01 -0.01 0.00 -0.00 0.00 -0.00 19 1 -0.25 0.18 -0.02 -0.03 0.02 -0.02 -0.01 0.00 -0.00 20 1 -0.20 0.36 0.28 -0.08 0.10 0.06 -0.01 0.02 0.01 21 6 -0.10 0.08 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 1 -0.16 0.16 0.06 -0.01 0.01 0.01 -0.00 0.00 0.00 23 1 -0.19 0.15 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 24 1 -0.13 0.14 0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 25 1 -0.39 0.21 -0.19 -0.10 0.06 -0.02 -0.01 0.01 -0.00 26 1 -0.20 0.21 0.08 -0.02 0.05 0.03 0.01 -0.01 -0.01 27 1 -0.05 -0.00 -0.00 -0.23 -0.20 0.05 0.21 0.15 -0.05 28 1 0.00 0.09 -0.03 -0.02 -0.30 0.09 0.04 -0.53 0.20 29 1 0.03 0.03 0.00 -0.23 -0.14 -0.02 -0.16 0.03 -0.06 30 1 0.03 -0.03 0.02 -0.24 0.21 -0.14 0.06 -0.15 0.07 31 1 0.02 0.03 -0.00 -0.09 -0.14 0.02 0.12 0.11 -0.00 32 1 -0.02 -0.00 -0.01 0.02 -0.00 0.03 -0.25 -0.05 -0.06 33 1 -0.02 0.00 -0.00 0.02 -0.02 -0.01 -0.26 -0.05 -0.05 58 59 60 A A A Frequencies -- 1296.4314 1327.5445 1333.4933 Red. masses -- 4.0872 3.8943 1.7846 Frc consts -- 4.0474 4.0437 1.8697 IR Inten -- 261.0758 0.3121 133.1675 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.00 -0.00 -0.00 -0.00 -0.05 0.01 -0.02 2 8 0.10 0.01 0.03 0.00 0.00 0.00 0.06 -0.03 0.03 3 6 -0.20 -0.05 -0.04 -0.00 0.00 -0.00 -0.03 0.15 -0.06 4 6 -0.11 0.04 -0.05 0.00 0.00 0.00 -0.04 -0.04 -0.00 5 6 0.13 -0.03 0.05 -0.00 -0.00 -0.00 -0.04 -0.04 0.00 6 6 0.04 -0.10 0.05 -0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.07 0.26 -0.10 0.00 -0.00 -0.00 0.07 -0.06 0.04 8 6 0.03 0.19 -0.06 0.00 -0.01 0.00 -0.03 0.06 -0.03 9 8 0.05 -0.07 0.04 -0.00 0.01 -0.00 -0.02 -0.08 0.02 10 1 0.06 -0.15 0.07 0.00 -0.02 0.01 -0.06 0.53 -0.20 11 6 -0.03 -0.11 0.02 -0.00 0.01 -0.01 0.00 0.03 -0.01 12 7 -0.03 0.05 -0.00 -0.01 -0.01 -0.02 0.00 -0.01 0.00 13 6 0.06 -0.05 -0.00 0.14 0.10 0.31 -0.00 0.00 -0.00 14 6 0.01 -0.01 -0.01 0.03 -0.09 -0.11 0.00 -0.01 -0.00 15 6 -0.01 0.02 0.01 -0.15 0.06 -0.08 -0.00 0.00 -0.00 16 6 0.01 -0.00 -0.00 0.06 0.05 0.15 0.00 0.00 0.01 17 6 -0.02 0.01 -0.01 0.06 -0.13 -0.12 0.00 -0.00 -0.00 18 6 0.02 -0.01 0.01 -0.11 0.03 -0.08 -0.01 0.00 -0.00 19 1 -0.04 0.02 -0.02 -0.38 0.16 -0.19 0.02 -0.01 0.01 20 1 -0.07 0.09 0.05 -0.20 0.29 0.18 0.01 -0.02 -0.01 21 6 -0.00 -0.00 0.00 -0.01 -0.01 -0.03 -0.00 -0.00 -0.00 22 1 -0.00 0.01 0.00 -0.05 0.10 0.03 -0.00 0.01 0.00 23 1 -0.00 0.01 -0.00 0.08 -0.08 0.02 0.01 -0.01 0.00 24 1 -0.00 0.01 0.00 0.04 0.03 0.10 0.00 0.00 0.01 25 1 -0.07 0.05 -0.01 0.29 -0.18 0.09 -0.02 0.01 -0.01 26 1 -0.01 0.03 0.02 0.15 -0.30 -0.27 -0.01 0.03 0.02 27 1 0.07 -0.04 -0.00 0.05 0.04 0.13 -0.09 -0.02 0.02 28 1 -0.01 -0.52 0.17 -0.00 -0.01 -0.00 0.05 0.31 -0.10 29 1 -0.05 -0.14 0.02 0.02 0.01 0.00 0.34 0.14 0.06 30 1 0.39 -0.31 0.22 -0.01 0.01 -0.01 0.38 -0.33 0.22 31 1 0.07 0.15 -0.03 -0.00 -0.00 -0.00 -0.10 -0.09 0.00 32 1 0.10 0.02 0.00 0.00 0.00 -0.00 0.11 0.01 0.07 33 1 0.09 0.03 0.03 0.00 0.00 0.00 0.13 -0.01 -0.00 61 62 63 A A A Frequencies -- 1345.6756 1420.1981 1443.1457 Red. masses -- 1.5863 2.4236 1.2452 Frc consts -- 1.6925 2.8801 1.5280 IR Inten -- 1.5616 66.0248 3.1049 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.04 0.02 0.00 -0.00 0.00 -0.00 2 8 -0.00 0.00 -0.00 -0.05 0.01 -0.02 0.00 -0.00 0.00 3 6 0.00 -0.01 0.00 0.06 -0.16 0.07 0.00 0.00 -0.00 4 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.00 0.00 0.00 5 6 0.00 0.00 -0.00 0.09 0.11 -0.01 -0.00 -0.00 0.00 6 6 -0.00 -0.00 0.00 -0.07 -0.17 0.04 0.00 0.00 -0.00 7 6 -0.01 0.00 -0.00 -0.02 0.01 -0.01 0.00 0.00 -0.00 8 6 0.00 -0.00 0.00 0.13 0.05 0.02 0.00 -0.00 0.00 9 8 0.00 0.00 -0.00 -0.04 -0.03 0.00 -0.00 0.00 -0.00 10 1 0.00 -0.04 0.01 -0.09 0.68 -0.27 -0.00 0.00 -0.00 11 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 12 7 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 13 6 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 14 6 0.04 -0.07 -0.06 0.00 -0.00 -0.00 0.00 -0.00 0.00 15 6 -0.02 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 0.07 0.04 0.15 -0.00 0.00 0.00 -0.02 0.02 0.00 17 6 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 -0.08 0.04 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 0.37 -0.19 0.15 -0.01 0.00 -0.01 0.02 -0.01 0.00 20 1 0.21 -0.34 -0.26 -0.00 0.00 -0.00 0.01 -0.01 -0.00 21 6 -0.02 -0.01 -0.04 0.00 -0.00 -0.00 0.11 -0.09 -0.02 22 1 -0.04 0.12 0.03 -0.00 0.00 0.00 -0.42 0.23 0.29 23 1 0.07 -0.10 0.04 -0.01 -0.00 0.00 -0.53 0.15 -0.01 24 1 0.05 0.04 0.13 -0.00 0.01 0.00 -0.27 0.53 -0.04 25 1 -0.40 0.21 -0.16 -0.01 0.01 -0.00 0.02 -0.01 0.01 26 1 -0.22 0.34 0.26 -0.00 0.00 0.00 0.01 -0.01 -0.01 27 1 0.01 0.00 -0.02 0.01 0.02 0.01 0.04 0.02 -0.00 28 1 -0.00 -0.02 0.00 0.02 0.48 -0.16 0.00 -0.00 0.00 29 1 -0.01 -0.00 -0.00 -0.07 0.04 -0.04 0.01 0.00 0.00 30 1 -0.02 0.02 -0.01 0.01 0.04 -0.01 0.00 -0.00 0.00 31 1 0.01 0.01 -0.00 -0.02 -0.09 0.02 -0.00 -0.00 0.00 32 1 -0.00 0.00 -0.00 -0.15 -0.05 -0.00 0.00 -0.00 0.00 33 1 -0.01 0.00 0.00 -0.14 -0.07 -0.04 0.00 -0.00 -0.00 64 65 66 A A A Frequencies -- 1456.1474 1462.5192 1498.4650 Red. masses -- 2.7208 1.3582 1.3236 Frc consts -- 3.3990 1.7116 1.7511 IR Inten -- 0.1752 38.7598 75.9622 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.07 -0.07 0.00 2 8 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.00 3 6 -0.00 -0.01 0.00 0.02 0.03 -0.00 -0.02 -0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.01 -0.00 0.05 -0.03 0.03 5 6 0.00 0.01 -0.00 -0.03 -0.03 0.00 0.00 0.04 -0.01 6 6 -0.00 -0.01 0.00 0.01 0.01 -0.00 -0.02 -0.01 -0.00 7 6 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.04 -0.04 0.02 8 6 -0.01 0.01 -0.01 0.04 -0.07 0.03 -0.00 0.06 -0.02 9 8 0.00 -0.00 0.00 -0.02 0.02 -0.01 0.00 -0.02 0.01 10 1 0.00 -0.02 0.01 -0.02 0.09 -0.03 -0.01 0.11 -0.04 11 6 0.01 0.01 0.00 -0.03 -0.08 0.00 -0.00 0.00 -0.00 12 7 0.01 0.00 0.02 -0.07 0.06 0.01 -0.02 0.01 0.00 13 6 -0.05 -0.03 -0.10 0.02 -0.03 -0.01 0.00 -0.00 -0.00 14 6 0.13 -0.11 -0.00 0.01 -0.02 -0.01 0.00 -0.01 -0.01 15 6 -0.12 0.12 0.04 -0.00 0.01 0.02 0.00 0.00 0.01 16 6 -0.05 -0.04 -0.11 -0.01 0.00 -0.01 -0.01 0.00 -0.00 17 6 0.14 -0.11 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 18 6 -0.12 0.12 0.03 0.01 -0.00 0.01 0.01 -0.00 0.00 19 1 0.31 -0.10 0.23 -0.02 0.01 -0.00 -0.02 0.01 -0.01 20 1 -0.10 0.28 0.31 -0.04 0.05 0.04 -0.01 0.02 0.01 21 6 0.02 0.02 0.06 -0.00 0.00 0.01 0.00 -0.00 0.00 22 1 -0.08 -0.13 0.02 0.02 -0.02 -0.01 -0.00 -0.00 0.00 23 1 0.05 0.10 -0.09 0.03 0.00 -0.01 0.00 -0.00 -0.00 24 1 -0.10 -0.07 -0.25 0.01 -0.04 -0.02 -0.00 -0.00 -0.00 25 1 0.35 -0.13 0.24 -0.03 0.03 0.01 -0.02 0.01 -0.00 26 1 -0.09 0.26 0.29 -0.03 0.06 0.05 -0.01 0.02 0.02 27 1 -0.11 -0.07 -0.05 0.82 0.48 -0.06 0.16 0.11 -0.00 28 1 0.00 0.01 -0.00 0.01 0.02 -0.01 -0.01 0.10 -0.04 29 1 -0.00 0.00 -0.00 0.10 0.04 0.02 -0.12 -0.01 -0.03 30 1 -0.01 0.01 -0.01 0.08 -0.04 0.04 -0.21 0.14 -0.11 31 1 0.00 0.01 -0.00 -0.03 -0.05 0.01 0.23 0.51 -0.12 32 1 0.00 0.00 -0.01 -0.03 -0.02 0.02 0.44 0.20 -0.09 33 1 -0.00 0.01 0.00 -0.02 -0.03 -0.02 0.38 0.29 0.16 67 68 69 A A A Frequencies -- 1517.7270 1518.2871 1521.4827 Red. masses -- 1.0482 1.0498 2.2525 Frc consts -- 1.4226 1.4258 3.0721 IR Inten -- 4.3219 7.2216 107.5343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.02 -0.02 -0.05 0.05 -0.01 0.02 2 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.04 0.03 0.01 3 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.09 -0.10 0.01 4 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.10 0.01 0.03 5 6 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.11 0.00 -0.03 6 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.06 0.02 7 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.12 0.02 0.03 8 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.12 0.12 -0.08 9 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 -0.02 0.02 10 1 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.05 -0.27 0.11 11 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 12 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 0.00 0.00 13 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 14 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.02 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 16 6 -0.01 -0.01 0.01 -0.00 0.00 0.00 -0.02 0.01 0.00 17 6 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 18 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.01 0.01 19 1 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.08 0.04 -0.03 20 1 0.02 -0.03 -0.02 -0.00 0.00 0.00 -0.04 0.05 0.03 21 6 -0.02 -0.05 0.02 0.00 -0.00 -0.00 0.00 -0.01 -0.00 22 1 0.21 0.58 0.20 0.00 -0.00 0.00 0.03 0.01 -0.00 23 1 -0.02 0.40 -0.55 0.00 -0.00 0.00 -0.02 0.00 -0.00 24 1 0.13 -0.32 -0.03 0.00 0.00 -0.00 0.02 -0.00 0.03 25 1 0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.06 0.04 -0.01 26 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.04 0.06 0.04 27 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.11 0.07 0.01 28 1 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.07 0.37 -0.11 29 1 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.20 0.16 0.01 30 1 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.13 0.17 -0.09 31 1 0.00 0.00 0.00 -0.19 0.22 0.66 -0.12 -0.39 0.03 32 1 0.00 -0.00 0.00 0.44 0.01 0.19 -0.30 0.09 -0.30 33 1 0.00 -0.00 0.00 -0.49 0.07 -0.07 -0.30 0.19 0.02 70 71 72 A A A Frequencies -- 1523.5496 1528.4936 1537.6238 Red. masses -- 1.1075 2.4077 1.1469 Frc consts -- 1.5146 3.3142 1.5977 IR Inten -- 7.8781 73.3593 5.5807 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.03 0.02 0.00 0.01 -0.05 0.02 2 8 -0.00 -0.00 -0.00 0.05 0.00 0.01 -0.00 -0.02 0.01 3 6 0.01 -0.00 0.00 -0.12 0.04 -0.05 0.02 0.03 -0.00 4 6 -0.00 0.00 -0.00 -0.01 -0.09 0.03 -0.03 0.00 -0.01 5 6 -0.01 -0.00 -0.00 0.16 0.07 0.03 0.02 -0.01 0.01 6 6 0.00 -0.00 0.00 -0.08 0.09 -0.06 0.00 0.01 -0.00 7 6 -0.00 0.01 -0.00 0.04 -0.15 0.06 -0.04 0.00 -0.01 8 6 0.00 -0.01 0.00 0.04 0.09 -0.02 0.04 -0.04 0.02 9 8 -0.00 0.00 -0.00 -0.01 -0.04 0.01 -0.01 0.01 -0.00 10 1 0.00 -0.00 0.00 -0.02 0.15 -0.06 -0.02 0.09 -0.04 11 6 0.00 -0.00 0.00 0.00 0.03 -0.01 -0.00 -0.00 0.00 12 7 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 -0.00 13 6 -0.02 -0.02 -0.04 -0.00 0.00 -0.00 0.01 -0.01 -0.00 14 6 0.01 0.00 0.02 0.01 -0.01 -0.01 -0.01 0.01 0.01 15 6 -0.03 0.02 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 16 6 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.01 -0.01 -0.00 17 6 0.02 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 18 6 0.00 0.01 0.02 0.01 -0.00 0.01 -0.01 0.01 -0.01 19 1 0.01 0.01 0.03 -0.03 0.02 -0.01 0.04 -0.02 0.01 20 1 -0.03 0.06 0.05 -0.02 0.03 0.02 0.02 -0.03 -0.02 21 6 -0.02 -0.02 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 1 0.47 0.13 -0.13 0.06 0.01 -0.01 -0.01 -0.00 0.00 23 1 -0.43 -0.03 0.20 -0.05 -0.00 0.02 0.00 0.00 0.00 24 1 0.26 0.15 0.63 0.03 0.01 0.07 -0.00 0.00 -0.00 25 1 0.09 -0.05 0.04 -0.02 0.02 -0.00 0.03 -0.02 0.01 26 1 0.03 -0.01 0.01 -0.02 0.04 0.03 0.02 -0.03 -0.02 27 1 -0.00 -0.00 -0.02 0.20 0.16 -0.01 -0.03 -0.02 -0.00 28 1 0.01 0.01 -0.00 -0.16 -0.30 0.06 -0.01 -0.09 0.03 29 1 0.02 0.01 0.00 -0.52 -0.26 -0.07 -0.02 -0.03 0.00 30 1 0.01 -0.00 0.01 -0.26 0.06 -0.10 0.07 -0.06 0.04 31 1 0.01 0.02 -0.00 -0.13 -0.30 0.07 -0.09 -0.22 0.04 32 1 0.02 0.00 0.00 -0.22 -0.07 -0.00 0.01 0.37 -0.56 33 1 0.02 0.00 0.00 -0.22 -0.09 -0.07 -0.18 0.62 0.16 73 74 75 A A A Frequencies -- 1551.3480 1617.0319 1644.3669 Red. masses -- 2.5129 5.4969 6.0312 Frc consts -- 3.5633 8.4685 9.6084 IR Inten -- 27.1306 4.2250 35.6758 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.00 2 8 0.01 0.01 0.00 0.00 -0.00 0.00 0.04 -0.02 0.02 3 6 -0.04 -0.02 -0.00 -0.00 0.01 -0.00 -0.20 0.21 -0.13 4 6 0.03 -0.01 0.01 0.00 -0.01 0.00 0.27 -0.22 0.16 5 6 -0.02 0.01 -0.01 0.00 0.00 -0.00 -0.13 0.07 -0.06 6 6 -0.01 -0.01 0.00 -0.00 -0.01 0.00 0.04 -0.17 0.07 7 6 0.04 -0.01 0.01 -0.00 0.00 0.00 -0.20 0.15 -0.10 8 6 -0.01 0.04 -0.02 0.00 -0.00 0.00 0.24 -0.06 0.09 9 8 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.03 -0.01 -0.01 10 1 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.03 0.21 -0.09 11 6 -0.04 -0.01 -0.00 0.00 -0.01 0.00 -0.04 -0.03 0.01 12 7 -0.02 0.02 0.01 0.01 0.01 0.02 0.06 -0.00 -0.01 13 6 0.13 -0.11 -0.02 -0.12 -0.09 -0.27 -0.01 0.01 0.01 14 6 -0.05 0.10 0.10 -0.00 0.12 0.18 -0.01 0.00 -0.01 15 6 -0.09 0.02 -0.08 -0.13 -0.00 -0.16 0.02 -0.01 0.01 16 6 0.12 -0.10 -0.01 0.12 0.10 0.31 -0.01 0.01 -0.01 17 6 -0.02 0.07 0.09 -0.00 -0.13 -0.20 0.01 -0.01 -0.00 18 6 -0.12 0.05 -0.07 0.14 -0.00 0.16 -0.01 0.01 -0.00 19 1 0.39 -0.22 0.12 -0.22 0.19 0.03 0.00 -0.00 0.00 20 1 0.23 -0.30 -0.19 -0.23 0.22 0.06 -0.01 0.01 0.01 21 6 -0.02 0.02 0.00 -0.01 -0.01 -0.02 0.00 -0.00 0.00 22 1 -0.06 -0.01 0.00 -0.28 0.06 0.10 0.01 -0.00 -0.00 23 1 -0.00 0.00 0.02 0.29 -0.07 -0.08 -0.00 0.00 -0.00 24 1 -0.04 0.03 -0.02 -0.09 -0.05 -0.21 0.00 -0.00 0.00 25 1 0.35 -0.22 0.09 0.19 -0.17 -0.05 -0.03 0.01 -0.01 26 1 0.25 -0.33 -0.24 0.21 -0.19 -0.06 -0.01 0.00 -0.00 27 1 0.12 0.10 -0.01 0.02 0.01 -0.08 -0.15 -0.11 -0.00 28 1 0.01 0.07 -0.03 -0.00 0.00 -0.00 0.10 0.23 -0.05 29 1 0.00 0.02 -0.01 -0.01 -0.00 -0.00 -0.03 0.14 -0.06 30 1 -0.07 0.06 -0.04 -0.01 0.00 -0.01 -0.46 0.25 -0.23 31 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.06 -0.12 0.03 32 1 -0.03 -0.05 0.06 -0.00 -0.00 0.00 -0.08 -0.05 0.05 33 1 -0.01 -0.08 -0.03 -0.00 -0.00 -0.00 -0.06 -0.08 -0.04 76 77 78 A A A Frequencies -- 1665.3403 1669.0813 1721.7638 Red. masses -- 5.8252 5.8571 10.5615 Frc consts -- 9.5185 9.6137 18.4468 IR Inten -- 20.7856 27.8915 209.9365 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 2 8 -0.00 0.01 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 3 6 -0.07 -0.16 0.03 -0.09 -0.18 0.03 0.00 0.05 -0.02 4 6 0.05 0.07 -0.01 0.07 0.08 -0.01 0.01 -0.03 0.01 5 6 -0.15 -0.12 -0.00 -0.18 -0.15 -0.00 0.01 0.03 -0.01 6 6 0.08 0.17 -0.03 0.10 0.21 -0.04 0.02 -0.06 0.02 7 6 -0.10 -0.10 0.00 -0.13 -0.11 -0.00 -0.11 0.02 -0.02 8 6 0.17 0.13 0.01 0.22 0.14 0.02 -0.01 -0.04 0.01 9 8 -0.02 -0.03 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 10 1 -0.03 0.27 -0.10 -0.04 0.33 -0.13 0.01 -0.03 0.01 11 6 0.05 0.03 -0.00 0.01 0.02 0.00 0.66 0.14 -0.02 12 7 -0.04 0.00 0.01 0.02 -0.00 -0.00 -0.56 0.00 0.03 13 6 0.10 -0.08 -0.01 -0.09 0.07 0.00 0.07 -0.07 -0.02 14 6 -0.14 0.14 0.06 0.12 -0.12 -0.05 0.02 -0.03 -0.00 15 6 0.20 -0.13 0.04 -0.17 0.11 -0.04 -0.04 0.02 -0.01 16 6 -0.14 0.11 0.01 0.11 -0.09 -0.01 0.03 -0.02 -0.00 17 6 0.14 -0.17 -0.09 -0.12 0.14 0.07 -0.03 0.04 0.02 18 6 -0.17 0.13 -0.02 0.15 -0.11 0.02 0.04 -0.03 0.00 19 1 0.19 -0.06 0.14 -0.17 0.06 -0.12 -0.02 0.01 -0.04 20 1 -0.11 0.23 0.21 0.08 -0.18 -0.17 0.01 -0.04 -0.04 21 6 0.02 -0.02 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 22 1 0.04 0.01 -0.00 -0.04 -0.01 0.00 -0.00 -0.00 -0.00 23 1 0.02 0.01 -0.03 -0.01 -0.01 0.02 0.01 -0.00 0.00 24 1 0.04 -0.05 0.01 -0.03 0.04 -0.01 -0.00 -0.01 -0.00 25 1 -0.28 0.12 -0.15 0.23 -0.10 0.12 0.04 -0.01 0.03 26 1 0.05 -0.14 -0.18 -0.04 0.12 0.15 0.02 0.04 0.01 27 1 -0.06 -0.03 -0.02 -0.07 -0.04 -0.01 -0.15 -0.39 -0.04 28 1 0.03 -0.24 0.09 0.03 -0.30 0.12 0.03 0.03 0.01 29 1 0.22 0.05 0.05 0.25 0.05 0.06 0.01 0.03 -0.01 30 1 0.07 0.07 -0.00 0.07 0.09 -0.01 -0.04 0.00 -0.01 31 1 0.02 0.01 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 32 1 -0.02 -0.01 0.00 -0.02 -0.02 0.01 0.00 0.00 -0.01 33 1 -0.01 -0.01 -0.00 -0.02 -0.02 -0.01 -0.00 0.01 0.00 79 80 81 A A A Frequencies -- 3033.4843 3035.0894 3090.5126 Red. masses -- 1.0338 1.0411 1.0949 Frc consts -- 5.6051 5.6507 6.1616 IR Inten -- 58.6121 48.8829 22.8474 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 2 8 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 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 19 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 20 1 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 21 6 0.00 -0.00 -0.00 -0.05 0.01 0.02 0.03 0.07 -0.04 22 1 -0.01 0.01 -0.02 0.12 -0.16 0.39 0.19 -0.21 0.52 23 1 0.01 0.02 0.01 -0.13 -0.33 -0.24 -0.14 -0.40 -0.32 24 1 -0.03 -0.02 0.02 0.61 0.36 -0.34 -0.47 -0.26 0.26 25 1 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 0.01 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 1 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 0.01 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 31 1 -0.27 0.11 -0.12 -0.01 0.01 -0.01 -0.00 0.00 -0.00 32 1 0.21 -0.52 -0.37 0.01 -0.03 -0.02 -0.00 0.00 0.00 33 1 -0.09 -0.17 0.64 -0.00 -0.01 0.03 -0.00 -0.00 0.00 82 83 84 A A A Frequencies -- 3095.4794 3117.8168 3135.4739 Red. masses -- 1.1073 1.1024 1.0870 Frc consts -- 6.2510 6.3140 6.2962 IR Inten -- 36.2910 18.6535 21.1784 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.09 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 8 -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 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.05 -0.07 -0.00 12 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 13 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 1 -0.00 0.00 -0.00 -0.02 0.00 -0.02 -0.00 0.00 -0.00 21 6 0.00 -0.00 0.00 -0.03 -0.03 -0.08 -0.00 0.00 0.00 22 1 -0.00 0.00 -0.00 0.20 -0.26 0.59 0.00 -0.00 0.00 23 1 -0.00 -0.00 -0.00 0.21 0.56 0.42 -0.00 -0.00 -0.00 24 1 0.00 0.00 -0.00 0.01 0.00 -0.03 0.00 0.00 -0.00 25 1 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 -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 -0.55 0.83 -0.00 28 1 -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 0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 32 1 -0.23 0.56 0.37 -0.00 0.00 0.00 0.00 -0.00 -0.00 33 1 -0.07 -0.19 0.67 -0.00 -0.00 0.00 -0.00 -0.00 0.00 85 86 87 A A A Frequencies -- 3163.0048 3171.7365 3172.7182 Red. masses -- 1.1009 1.0884 1.0882 Frc consts -- 6.4895 6.4512 6.4536 IR Inten -- 23.7674 18.4562 25.2164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 8 -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 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 0.01 -0.00 0.02 -0.01 0.00 -0.01 15 6 -0.00 0.00 0.00 0.00 -0.04 -0.06 0.00 0.02 0.02 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 0.00 -0.00 -0.02 0.00 -0.02 -0.05 0.01 -0.05 18 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 19 1 0.00 -0.00 -0.00 0.00 -0.05 -0.06 0.00 -0.16 -0.23 20 1 0.00 -0.00 0.00 0.25 -0.03 0.25 0.62 -0.08 0.63 21 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 22 1 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.01 -0.01 0.02 23 1 0.00 0.00 0.00 0.01 0.03 0.02 0.00 -0.00 -0.00 24 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 1 0.00 -0.00 -0.00 -0.03 0.50 0.74 0.01 -0.19 -0.28 26 1 0.00 -0.00 0.00 -0.17 0.02 -0.18 0.09 -0.01 0.09 27 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 29 1 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 1 0.02 0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 31 1 0.81 -0.34 0.35 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 0.06 -0.16 -0.12 -0.00 0.00 -0.00 -0.00 0.00 0.00 33 1 -0.04 -0.04 0.20 -0.00 -0.00 0.00 0.00 0.00 -0.00 88 89 90 A A A Frequencies -- 3201.2345 3203.0670 3204.4738 Red. masses -- 1.0879 1.0926 1.0931 Frc consts -- 6.5685 6.6043 6.6132 IR Inten -- 6.3670 22.7732 1.6100 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 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.02 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 0.03 -0.07 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 -0.01 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 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 -0.03 0.01 -0.03 -0.05 0.01 -0.05 15 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 -0.02 0.00 -0.01 0.01 -0.00 0.01 18 6 0.00 -0.00 -0.00 0.00 -0.04 -0.06 -0.00 0.03 0.04 19 1 -0.00 0.01 0.01 -0.02 0.47 0.65 0.01 -0.30 -0.42 20 1 0.00 -0.00 0.00 0.16 -0.02 0.16 -0.13 0.02 -0.13 21 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 24 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 25 1 -0.00 0.00 0.00 -0.01 0.07 0.10 -0.01 0.14 0.20 26 1 0.00 -0.00 0.00 0.37 -0.05 0.38 0.55 -0.08 0.56 27 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 28 1 0.15 -0.01 0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 1 -0.33 0.77 -0.37 0.01 -0.01 0.01 -0.00 0.00 -0.00 30 1 -0.21 -0.29 0.03 0.00 0.01 -0.00 -0.00 -0.00 0.00 31 1 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 91 92 93 A A A Frequencies -- 3223.1087 3244.7405 3692.2111 Red. masses -- 1.0922 1.0925 1.0647 Frc consts -- 6.6851 6.7767 8.5516 IR Inten -- 11.0998 2.6174 131.3142 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 8 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 -0.05 -0.07 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 0.01 -0.03 0.01 -0.00 0.02 -0.01 0.00 -0.00 0.00 6 6 -0.01 0.00 -0.00 -0.08 0.00 -0.03 -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 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.06 -0.01 -0.01 10 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.97 0.14 0.20 11 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 15 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 16 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 0.00 -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 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 22 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 23 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -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 0.01 0.00 -0.00 0.00 0.00 28 1 0.12 -0.01 0.04 0.93 -0.04 0.31 0.00 -0.00 0.00 29 1 -0.12 0.29 -0.14 0.07 -0.16 0.08 -0.00 0.00 -0.00 30 1 0.54 0.75 -0.08 -0.03 -0.05 0.00 -0.00 -0.00 0.00 31 1 -0.02 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.01 0.02 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 0.00 0.00 -0.02 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 8 and mass 15.99491 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 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 Molecular mass: 241.11028 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1809.664413 9162.050125 10111.479120 X 0.999997 -0.002498 0.000163 Y 0.002496 0.999946 0.010074 Z -0.000188 -0.010074 0.999949 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04786 0.00945 0.00857 Rotational constants (GHZ): 0.99728 0.19698 0.17848 Zero-point vibrational energy 704539.5 (Joules/Mol) 168.38899 (Kcal/Mol) Warning -- explicit consideration of 26 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 29.29 51.10 56.08 74.83 88.37 (Kelvin) 162.38 185.18 229.22 277.05 329.45 354.96 399.45 439.18 457.11 513.66 520.81 600.50 617.19 646.12 690.10 722.00 742.87 772.68 806.25 815.23 883.75 944.77 972.12 1028.35 1031.57 1051.39 1118.03 1156.83 1199.08 1213.34 1216.28 1237.73 1283.07 1322.37 1369.01 1375.67 1378.34 1416.24 1464.77 1490.83 1546.20 1602.36 1608.83 1647.02 1706.78 1727.47 1735.17 1755.57 1763.38 1785.94 1814.07 1830.18 1865.28 1910.04 1918.60 1936.13 2043.35 2076.36 2095.07 2104.24 2155.96 2183.67 2184.48 2189.07 2192.05 2199.16 2212.30 2232.04 2326.55 2365.88 2396.05 2401.44 2477.23 4364.51 4366.82 4446.56 4453.70 4485.84 4511.25 4550.86 4563.42 4564.83 4605.86 4608.50 4610.52 4637.33 4668.46 5312.27 Zero-point correction= 0.268345 (Hartree/Particle) Thermal correction to Energy= 0.284899 Thermal correction to Enthalpy= 0.285843 Thermal correction to Gibbs Free Energy= 0.221984 Sum of electronic and zero-point Energies= -785.531149 Sum of electronic and thermal Energies= -785.514595 Sum of electronic and thermal Enthalpies= -785.513651 Sum of electronic and thermal Free Energies= -785.577510 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 178.777 62.942 134.403 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.341 Rotational 0.889 2.981 33.483 Vibrational 176.999 56.980 58.579 Vibration 1 0.593 1.986 6.599 Vibration 2 0.594 1.982 5.495 Vibration 3 0.594 1.981 5.310 Vibration 4 0.596 1.977 4.740 Vibration 5 0.597 1.973 4.411 Vibration 6 0.607 1.939 3.219 Vibration 7 0.611 1.925 2.965 Vibration 8 0.621 1.892 2.558 Vibration 9 0.635 1.850 2.203 Vibration 10 0.652 1.797 1.887 Vibration 11 0.661 1.768 1.754 Vibration 12 0.679 1.715 1.548 Vibration 13 0.696 1.664 1.388 Vibration 14 0.704 1.640 1.322 Vibration 15 0.732 1.561 1.135 Vibration 16 0.736 1.551 1.114 Vibration 17 0.780 1.433 0.901 Vibration 18 0.790 1.407 0.862 Vibration 19 0.808 1.363 0.799 Vibration 20 0.836 1.295 0.711 Vibration 21 0.857 1.246 0.654 Vibration 22 0.871 1.214 0.619 Vibration 23 0.892 1.168 0.572 Vibration 24 0.916 1.117 0.523 Vibration 25 0.923 1.103 0.511 Vibration 26 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.784808-102 -102.105237 -235.105996 Total V=0 0.211231D+22 21.324758 49.102070 Vib (Bot) 0.115063-116 -116.939062 -269.262142 Vib (Bot) 1 0.101759D+02 1.007574 2.320024 Vib (Bot) 2 0.582700D+01 0.765445 1.762502 Vib (Bot) 3 0.530860D+01 0.724980 1.669329 Vib (Bot) 4 0.397416D+01 0.599246 1.379814 Vib (Bot) 5 0.336139D+01 0.526519 1.212356 Vib (Bot) 6 0.181361D+01 0.258544 0.595320 Vib (Bot) 7 0.158442D+01 0.199871 0.460220 Vib (Bot) 8 0.126923D+01 0.103541 0.238413 Vib (Bot) 9 0.103839D+01 0.016359 0.037669 Vib (Bot) 10 0.860529D+00 -0.065235 -0.150208 Vib (Bot) 11 0.792319D+00 -0.101100 -0.232791 Vib (Bot) 12 0.693369D+00 -0.159036 -0.366193 Vib (Bot) 13 0.621171D+00 -0.206789 -0.476149 Vib (Bot) 14 0.592493D+00 -0.227317 -0.523417 Vib (Bot) 15 0.514417D+00 -0.288685 -0.664721 Vib (Bot) 16 0.505685D+00 -0.296120 -0.681841 Vib (Bot) 17 0.421548D+00 -0.375153 -0.863822 Vib (Bot) 18 0.406509D+00 -0.390930 -0.900149 Vib (Bot) 19 0.382155D+00 -0.417760 -0.961929 Vib (Bot) 20 0.348797D+00 -0.457427 -1.053265 Vib (Bot) 21 0.326989D+00 -0.485467 -1.117829 Vib (Bot) 22 0.313678D+00 -0.503516 -1.159388 Vib (Bot) 23 0.295842D+00 -0.528941 -1.217931 Vib (Bot) 24 0.277255D+00 -0.557121 -1.282818 Vib (Bot) 25 0.272530D+00 -0.564585 -1.300005 Vib (Bot) 26 0.239529D+00 -0.620641 -1.429079 Vib (V=0) 0.309694D+07 6.490932 14.945923 Vib (V=0) 1 0.106882D+02 1.028905 2.369140 Vib (V=0) 2 0.634841D+01 0.802665 1.848204 Vib (V=0) 3 0.583210D+01 0.765825 1.763377 Vib (V=0) 4 0.450549D+01 0.653742 1.505297 Vib (V=0) 5 0.389838D+01 0.590884 1.360560 Vib (V=0) 6 0.238127D+01 0.376809 0.867635 Vib (V=0) 7 0.216144D+01 0.334744 0.770776 Vib (V=0) 8 0.186417D+01 0.270485 0.622814 Vib (V=0) 9 0.165250D+01 0.218141 0.502287 Vib (V=0) 10 0.149524D+01 0.174712 0.402289 Vib (V=0) 11 0.143689D+01 0.157425 0.362484 Vib (V=0) 12 0.135485D+01 0.131890 0.303687 Vib (V=0) 13 0.129740D+01 0.113075 0.260366 Vib (V=0) 14 0.127527D+01 0.105603 0.243160 Vib (V=0) 15 0.121737D+01 0.085424 0.196696 Vib (V=0) 16 0.121114D+01 0.083194 0.191561 Vib (V=0) 17 0.115399D+01 0.062202 0.143225 Vib (V=0) 18 0.114440D+01 0.058577 0.134879 Vib (V=0) 19 0.112932D+01 0.052817 0.121615 Vib (V=0) 20 0.110964D+01 0.045182 0.104035 Vib (V=0) 21 0.109743D+01 0.040377 0.092970 Vib (V=0) 22 0.109025D+01 0.037526 0.086406 Vib (V=0) 23 0.108097D+01 0.033812 0.077856 Vib (V=0) 24 0.107173D+01 0.030084 0.069270 Vib (V=0) 25 0.106945D+01 0.029160 0.067144 Vib (V=0) 26 0.105441D+01 0.023011 0.052985 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.147156D+09 8.167777 18.807003 Rotational 0.463498D+07 6.666048 15.349143 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000856 -0.000000376 -0.000000992 2 8 0.000000602 0.000000753 0.000000544 3 6 -0.000000823 -0.000000921 0.000002365 4 6 0.000002551 0.000001733 0.000000328 5 6 0.000000190 -0.000001101 -0.000001791 6 6 -0.000000944 -0.000000178 -0.000000004 7 6 0.000000472 0.000002268 0.000004678 8 6 -0.000002057 -0.000000450 -0.000001839 9 8 0.000001503 0.000000654 -0.000002009 10 1 -0.000001618 0.000000199 0.000000003 11 6 -0.000000563 -0.000001570 -0.000008898 12 7 -0.000003432 -0.000001286 0.000005270 13 6 0.000002616 0.000005859 -0.000001415 14 6 -0.000001346 -0.000003262 0.000001161 15 6 0.000002712 0.000000754 -0.000000210 16 6 -0.000001760 0.000000582 -0.000000703 17 6 0.000000022 -0.000002236 0.000000804 18 6 0.000001840 0.000001743 0.000000602 19 1 -0.000000763 -0.000000317 0.000000199 20 1 0.000000051 0.000000233 0.000000223 21 6 0.000000848 -0.000000232 0.000000748 22 1 0.000000439 -0.000000608 0.000000061 23 1 0.000000671 -0.000000513 -0.000000234 24 1 0.000000521 -0.000000320 -0.000000312 25 1 0.000000302 -0.000000289 -0.000000275 26 1 0.000000172 0.000000529 -0.000000463 27 1 -0.000001116 -0.000000010 0.000001023 28 1 0.000000067 -0.000001070 -0.000000711 29 1 0.000000233 -0.000000081 0.000001315 30 1 -0.000000659 -0.000000757 0.000000494 31 1 0.000000075 0.000000228 -0.000000096 32 1 0.000000221 0.000000003 -0.000000026 33 1 -0.000000171 0.000000041 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008898 RMS 0.000001700 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005570 RMS 0.000001021 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 --- 0.00009 0.00264 0.00340 0.00805 0.01087 Eigenvalues --- 0.01226 0.01541 0.01567 0.01602 0.01728 Eigenvalues --- 0.01773 0.01930 0.02017 0.02034 0.02284 Eigenvalues --- 0.02310 0.02424 0.02521 0.02590 0.02646 Eigenvalues --- 0.02667 0.02817 0.02848 0.03133 0.04013 Eigenvalues --- 0.05528 0.05993 0.06150 0.09042 0.09087 Eigenvalues --- 0.11222 0.11280 0.11557 0.12039 0.12112 Eigenvalues --- 0.12495 0.12528 0.12958 0.13543 0.14199 Eigenvalues --- 0.14321 0.14975 0.15303 0.17684 0.18102 Eigenvalues --- 0.18469 0.18685 0.18850 0.18864 0.19048 Eigenvalues --- 0.19132 0.19276 0.19618 0.20277 0.20374 Eigenvalues --- 0.22634 0.23357 0.28853 0.29112 0.29955 Eigenvalues --- 0.31459 0.33113 0.33162 0.33325 0.33482 Eigenvalues --- 0.33855 0.34539 0.34924 0.35044 0.35466 Eigenvalues --- 0.35519 0.35798 0.36149 0.36152 0.36260 Eigenvalues --- 0.36614 0.37187 0.38193 0.39848 0.41497 Eigenvalues --- 0.41700 0.42509 0.44273 0.45394 0.46141 Eigenvalues --- 0.46977 0.47282 0.48528 0.49283 0.50621 Eigenvalues --- 0.51129 0.52888 0.74496 Angle between quadratic step and forces= 80.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007941 RMS(Int)= 0.00000000 Iteration 2 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 2.68339 0.00000 0.00000 0.00000 0.00000 2.68339 R2 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R3 2.07373 -0.00000 0.00000 -0.00000 -0.00000 2.07373 R4 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07381 R5 2.59939 0.00000 0.00000 -0.00000 -0.00000 2.59939 R6 2.62383 0.00000 0.00000 0.00000 0.00000 2.62384 R7 2.66569 -0.00000 0.00000 -0.00001 -0.00001 2.66568 R8 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R9 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R10 2.61993 0.00000 0.00000 0.00000 0.00000 2.61994 R11 2.05172 -0.00000 0.00000 -0.00000 -0.00000 2.05171 R12 2.66692 0.00000 0.00000 -0.00000 -0.00000 2.66692 R13 2.04608 -0.00000 0.00000 -0.00000 -0.00000 2.04608 R14 2.65267 0.00000 0.00000 0.00001 0.00001 2.65267 R15 2.79914 -0.00000 0.00000 -0.00001 -0.00001 2.79912 R16 2.57320 -0.00000 0.00000 -0.00000 -0.00000 2.57319 R17 1.84048 0.00000 0.00000 0.00000 0.00000 1.84048 R18 2.41834 0.00001 0.00000 0.00001 0.00001 2.41835 R19 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R20 2.65781 0.00001 0.00000 0.00002 0.00002 2.65783 R21 2.65479 -0.00000 0.00000 -0.00001 -0.00001 2.65478 R22 2.65363 0.00000 0.00000 0.00000 0.00000 2.65364 R23 2.63250 0.00000 0.00000 0.00000 0.00000 2.63250 R24 2.05242 0.00000 0.00000 -0.00000 -0.00000 2.05242 R25 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64738 R26 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R27 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R28 2.85581 0.00000 0.00000 0.00000 0.00000 2.85582 R29 2.63202 -0.00000 0.00000 -0.00000 -0.00000 2.63201 R30 2.05651 0.00000 0.00000 -0.00000 -0.00000 2.05651 R31 2.05272 0.00000 0.00000 0.00000 0.00000 2.05272 R32 2.07072 0.00000 0.00000 -0.00000 -0.00000 2.07072 R33 2.07037 0.00000 0.00000 0.00000 0.00000 2.07037 R34 2.07631 -0.00000 0.00000 -0.00000 -0.00000 2.07631 A1 1.85193 -0.00000 0.00000 -0.00000 -0.00000 1.85193 A2 1.94049 -0.00000 0.00000 -0.00000 -0.00000 1.94049 A3 1.94094 -0.00000 0.00000 -0.00000 -0.00000 1.94094 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 1.91091 0.00000 0.00000 0.00000 0.00000 1.91091 A6 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A7 2.06235 0.00000 0.00000 0.00001 0.00001 2.06236 A8 2.20515 0.00000 0.00000 0.00000 0.00000 2.20515 A9 1.97713 -0.00000 0.00000 -0.00001 -0.00001 1.97713 A10 2.10090 0.00000 0.00000 0.00000 0.00000 2.10090 A11 2.08042 -0.00000 0.00000 -0.00000 -0.00000 2.08042 A12 2.10723 -0.00000 0.00000 -0.00001 -0.00001 2.10722 A13 2.09553 0.00000 0.00000 0.00001 0.00001 2.09554 A14 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A15 2.08258 0.00000 0.00000 0.00001 0.00001 2.08259 A16 2.09433 -0.00000 0.00000 -0.00001 -0.00001 2.09432 A17 2.11131 0.00000 0.00000 0.00001 0.00001 2.11132 A18 2.09197 -0.00000 0.00000 -0.00001 -0.00001 2.09196 A19 2.07978 0.00000 0.00000 0.00000 0.00000 2.07978 A20 2.06130 -0.00000 0.00000 -0.00001 -0.00001 2.06129 A21 2.16450 0.00000 0.00000 0.00001 0.00001 2.16451 A22 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05438 A23 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A24 2.07911 -0.00000 0.00000 -0.00000 -0.00000 2.07911 A25 2.09796 0.00000 0.00000 -0.00000 -0.00000 2.09796 A26 1.86372 0.00000 0.00000 0.00001 0.00001 1.86373 A27 2.29006 0.00000 0.00000 0.00001 0.00001 2.29007 A28 1.98378 -0.00000 0.00000 0.00000 0.00000 1.98378 A29 2.00898 -0.00000 0.00000 -0.00001 -0.00001 2.00896 A30 2.17999 0.00000 0.00000 -0.00002 -0.00002 2.17997 A31 2.12767 -0.00000 0.00000 -0.00000 -0.00000 2.12767 A32 2.08234 0.00000 0.00000 -0.00000 -0.00000 2.08233 A33 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 A34 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A35 2.08135 0.00000 0.00000 0.00001 0.00001 2.08135 A36 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A37 2.12218 0.00000 0.00000 -0.00000 -0.00000 2.12218 A38 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A39 2.08323 0.00000 0.00000 0.00000 0.00000 2.08324 A40 2.05212 0.00000 0.00000 0.00000 0.00000 2.05212 A41 2.11590 0.00000 0.00000 0.00000 0.00000 2.11591 A42 2.11476 -0.00000 0.00000 -0.00000 -0.00000 2.11475 A43 2.12082 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A44 2.08366 -0.00000 0.00000 -0.00000 -0.00000 2.08366 A45 2.07861 0.00000 0.00000 0.00001 0.00001 2.07862 A46 2.10198 0.00000 0.00000 -0.00000 -0.00000 2.10198 A47 2.07517 -0.00000 0.00000 -0.00000 -0.00000 2.07516 A48 2.10598 0.00000 0.00000 0.00000 0.00000 2.10598 A49 1.94619 -0.00000 0.00000 -0.00000 -0.00000 1.94619 A50 1.94554 -0.00000 0.00000 -0.00000 -0.00000 1.94554 A51 1.94716 0.00000 0.00000 0.00000 0.00000 1.94716 A52 1.88255 -0.00000 0.00000 -0.00000 -0.00000 1.88255 A53 1.86873 -0.00000 0.00000 0.00000 0.00000 1.86873 A54 1.86969 0.00000 0.00000 -0.00000 -0.00000 1.86969 D1 3.13348 -0.00000 0.00000 -0.00001 -0.00001 3.13347 D2 -1.07443 -0.00000 0.00000 -0.00001 -0.00001 -1.07444 D3 1.05688 -0.00000 0.00000 -0.00001 -0.00001 1.05687 D4 0.01649 0.00000 0.00000 0.00000 0.00000 0.01649 D5 -3.12045 -0.00000 0.00000 -0.00001 -0.00001 -3.12045 D6 -3.13514 0.00000 0.00000 0.00001 0.00001 -3.13513 D7 0.00374 -0.00000 0.00000 -0.00001 -0.00001 0.00373 D8 0.00150 0.00000 0.00000 0.00001 0.00001 0.00152 D9 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D10 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D11 -0.00370 0.00000 0.00000 0.00001 0.00001 -0.00369 D12 0.01011 -0.00000 0.00000 -0.00000 -0.00000 0.01011 D13 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D14 -0.00801 -0.00000 0.00000 -0.00001 -0.00001 -0.00802 D15 3.12973 -0.00000 0.00000 -0.00001 -0.00001 3.12973 D16 3.13628 0.00000 0.00000 0.00000 0.00000 3.13628 D17 -0.00916 0.00000 0.00000 0.00001 0.00001 -0.00915 D18 0.00299 -0.00000 0.00000 -0.00000 -0.00000 0.00299 D19 3.12769 -0.00000 0.00000 -0.00001 -0.00001 3.12768 D20 -3.13473 -0.00000 0.00000 -0.00001 -0.00001 -3.13473 D21 -0.01002 -0.00000 0.00000 -0.00002 -0.00002 -0.01004 D22 0.00840 0.00000 0.00000 0.00001 0.00001 0.00842 D23 3.06477 -0.00000 0.00000 -0.00001 -0.00001 3.06476 D24 -3.11642 0.00000 0.00000 0.00002 0.00002 -3.11639 D25 -0.06005 0.00000 0.00000 0.00000 0.00000 -0.06004 D26 -0.01486 -0.00000 0.00000 -0.00001 -0.00001 -0.01487 D27 3.13630 -0.00000 0.00000 -0.00001 -0.00001 3.13628 D28 -3.07668 0.00000 0.00000 0.00001 0.00001 -3.07667 D29 0.07448 -0.00000 0.00000 0.00001 0.00001 0.07449 D30 0.44869 0.00000 0.00000 0.00005 0.00005 0.44874 D31 -2.66186 0.00000 0.00000 0.00004 0.00004 -2.66182 D32 -2.77781 0.00000 0.00000 0.00003 0.00003 -2.77778 D33 0.39482 -0.00000 0.00000 0.00002 0.00002 0.39484 D34 0.04197 -0.00000 0.00000 -0.00001 -0.00001 0.04196 D35 -3.10904 -0.00000 0.00000 -0.00001 -0.00001 -3.10905 D36 0.14822 -0.00000 0.00000 -0.00001 -0.00001 0.14822 D37 -3.02476 -0.00000 0.00000 0.00000 0.00000 -3.02476 D38 1.10427 -0.00000 0.00000 -0.00006 -0.00006 1.10421 D39 -2.15010 -0.00000 0.00000 -0.00006 -0.00006 -2.15016 D40 3.04923 0.00000 0.00000 0.00001 0.00001 3.04924 D41 -0.08533 0.00000 0.00000 0.00000 0.00000 -0.08533 D42 0.01952 0.00000 0.00000 0.00001 0.00001 0.01952 D43 -3.11505 -0.00000 0.00000 0.00000 0.00000 -3.11505 D44 -3.07268 -0.00000 0.00000 -0.00001 -0.00001 -3.07269 D45 0.08065 -0.00000 0.00000 -0.00000 -0.00000 0.08065 D46 -0.03999 -0.00000 0.00000 -0.00000 -0.00000 -0.04000 D47 3.11335 -0.00000 0.00000 -0.00000 -0.00000 3.11335 D48 0.00565 -0.00000 0.00000 -0.00001 -0.00001 0.00564 D49 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D50 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D51 -0.00542 0.00000 0.00000 0.00000 0.00000 -0.00542 D52 -0.01038 0.00000 0.00000 0.00000 0.00000 -0.01037 D53 -3.12175 0.00000 0.00000 -0.00000 -0.00000 -3.12175 D54 3.13519 0.00000 0.00000 0.00000 0.00000 3.13519 D55 0.02382 -0.00000 0.00000 -0.00000 -0.00000 0.02381 D56 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 D57 -3.13730 -0.00000 0.00000 0.00000 0.00000 -3.13730 D58 3.10092 0.00000 0.00000 0.00001 0.00001 3.10093 D59 -0.02591 0.00000 0.00000 0.00001 0.00001 -0.02590 D60 -2.60060 0.00000 0.00000 -0.00012 -0.00012 -2.60073 D61 -0.49546 -0.00000 0.00000 -0.00013 -0.00013 -0.49559 D62 1.59395 0.00000 0.00000 -0.00013 -0.00013 1.59382 D63 0.57229 0.00000 0.00000 -0.00013 -0.00013 0.57217 D64 2.67743 -0.00000 0.00000 -0.00013 -0.00013 2.67730 D65 -1.51634 -0.00000 0.00000 -0.00013 -0.00013 -1.51647 D66 0.03613 -0.00000 0.00000 -0.00000 -0.00000 0.03613 D67 -3.11742 -0.00000 0.00000 -0.00000 -0.00000 -3.11742 D68 -3.12018 -0.00000 0.00000 -0.00000 -0.00000 -3.12018 D69 0.00946 -0.00000 0.00000 -0.00000 -0.00000 0.00946 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000340 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-3.662036D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.42 -DE/DX = 0.0 ! ! R2 R(1,31) 1.0912 -DE/DX = 0.0 ! ! R3 R(1,32) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,33) 1.0974 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3755 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3885 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4106 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4035 -DE/DX = 0.0 ! ! R9 R(4,30) 1.0845 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3864 -DE/DX = 0.0 ! ! R11 R(5,29) 1.0857 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4113 -DE/DX = 0.0 ! ! R13 R(6,28) 1.0827 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4037 -DE/DX = 0.0 ! ! R15 R(7,11) 1.4812 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3617 -DE/DX = 0.0 ! ! R17 R(9,10) 0.9739 -DE/DX = 0.0 ! ! R18 R(11,12) 1.2797 -DE/DX = 0.0 ! ! R19 R(11,27) 1.0922 -DE/DX = 0.0 ! ! R20 R(12,13) 1.4065 -DE/DX = 0.0 ! ! R21 R(13,14) 1.4049 -DE/DX = 0.0 ! ! R22 R(13,18) 1.4042 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3931 -DE/DX = 0.0 ! ! R24 R(14,26) 1.0861 -DE/DX = 0.0 ! ! R25 R(15,16) 1.4009 -DE/DX = 0.0 ! ! R26 R(15,25) 1.0883 -DE/DX = 0.0 ! ! R27 R(16,17) 1.4018 -DE/DX = 0.0 ! ! R28 R(16,21) 1.5112 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3928 -DE/DX = 0.0 ! ! R30 R(17,20) 1.0883 -DE/DX = 0.0 ! ! R31 R(18,19) 1.0863 -DE/DX = 0.0 ! ! R32 R(21,22) 1.0958 -DE/DX = 0.0 ! ! R33 R(21,23) 1.0956 -DE/DX = 0.0 ! ! R34 R(21,24) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,31) 106.1077 -DE/DX = 0.0 ! ! A2 A(2,1,32) 111.182 -DE/DX = 0.0 ! ! A3 A(2,1,33) 111.2076 -DE/DX = 0.0 ! ! A4 A(31,1,32) 109.4359 -DE/DX = 0.0 ! ! A5 A(31,1,33) 109.4873 -DE/DX = 0.0 ! ! A6 A(32,1,33) 109.3553 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1637 -DE/DX = 0.0 ! ! A8 A(2,3,4) 126.3457 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.2813 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.3724 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.1994 -DE/DX = 0.0 ! ! A12 A(3,4,30) 120.7354 -DE/DX = 0.0 ! ! A13 A(5,4,30) 120.0649 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.68 -DE/DX = 0.0 ! ! A15 A(4,5,29) 119.3232 -DE/DX = 0.0 ! ! A16 A(6,5,29) 119.9965 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.9693 -DE/DX = 0.0 ! ! A18 A(5,6,28) 119.8611 -DE/DX = 0.0 ! ! A19 A(7,6,28) 119.1627 -DE/DX = 0.0 ! ! A20 A(6,7,8) 118.1037 -DE/DX = 0.0 ! ! A21 A(6,7,11) 124.0167 -DE/DX = 0.0 ! ! A22 A(8,7,11) 117.7078 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.6696 -DE/DX = 0.0 ! ! A24 A(3,8,9) 119.1241 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.2041 -DE/DX = 0.0 ! ! A26 A(8,9,10) 106.7831 -DE/DX = 0.0 ! ! A27 A(7,11,12) 131.2108 -DE/DX = 0.0 ! ! A28 A(7,11,27) 113.6624 -DE/DX = 0.0 ! ! A29 A(12,11,27) 115.1058 -DE/DX = 0.0 ! ! A30 A(11,12,13) 124.9041 -DE/DX = 0.0 ! ! A31 A(12,13,14) 121.9065 -DE/DX = 0.0 ! ! A32 A(12,13,18) 119.3091 -DE/DX = 0.0 ! ! A33 A(14,13,18) 118.4774 -DE/DX = 0.0 ! ! A34 A(13,14,15) 120.3657 -DE/DX = 0.0 ! ! A35 A(13,14,26) 119.2524 -DE/DX = 0.0 ! ! A36 A(15,14,26) 120.3806 -DE/DX = 0.0 ! ! A37 A(14,15,16) 121.5922 -DE/DX = 0.0 ! ! A38 A(14,15,25) 119.0469 -DE/DX = 0.0 ! ! A39 A(16,15,25) 119.3605 -DE/DX = 0.0 ! ! A40 A(15,16,17) 117.5779 -DE/DX = 0.0 ! ! A41 A(15,16,21) 121.2324 -DE/DX = 0.0 ! ! A42 A(17,16,21) 121.1665 -DE/DX = 0.0 ! ! A43 A(16,17,18) 121.5138 -DE/DX = 0.0 ! ! A44 A(16,17,20) 119.385 -DE/DX = 0.0 ! ! A45 A(18,17,20) 119.0958 -DE/DX = 0.0 ! ! A46 A(13,18,17) 120.4347 -DE/DX = 0.0 ! ! A47 A(13,18,19) 118.8982 -DE/DX = 0.0 ! ! A48 A(17,18,19) 120.6636 -DE/DX = 0.0 ! ! A49 A(16,21,22) 111.5084 -DE/DX = 0.0 ! ! A50 A(16,21,23) 111.4712 -DE/DX = 0.0 ! ! A51 A(16,21,24) 111.564 -DE/DX = 0.0 ! ! A52 A(22,21,23) 107.8622 -DE/DX = 0.0 ! ! A53 A(22,21,24) 107.0702 -DE/DX = 0.0 ! ! A54 A(23,21,24) 107.1253 -DE/DX = 0.0 ! ! D1 D(31,1,2,3) 179.535 -DE/DX = 0.0 ! ! D2 D(32,1,2,3) -61.5606 -DE/DX = 0.0 ! ! D3 D(33,1,2,3) 60.5548 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.9449 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -178.7886 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -179.6302 -DE/DX = 0.0 ! ! D7 D(2,3,4,30) 0.2142 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0861 -DE/DX = 0.0 ! ! D9 D(8,3,4,30) 179.9304 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.6695 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) -0.2118 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.5794 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -179.963 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.459 -DE/DX = 0.0 ! ! D15 D(3,4,5,29) 179.3205 -DE/DX = 0.0 ! ! D16 D(30,4,5,6) 179.6956 -DE/DX = 0.0 ! ! D17 D(30,4,5,29) -0.5249 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.1713 -DE/DX = 0.0 ! ! D19 D(4,5,6,28) 179.2036 -DE/DX = 0.0 ! ! D20 D(29,5,6,7) -179.6066 -DE/DX = 0.0 ! ! D21 D(29,5,6,28) -0.5743 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.4815 -DE/DX = 0.0 ! ! D23 D(5,6,7,11) 175.5985 -DE/DX = 0.0 ! ! D24 D(28,6,7,8) -178.5575 -DE/DX = 0.0 ! ! D25 D(28,6,7,11) -3.4405 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) -0.8516 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 179.6966 -DE/DX = 0.0 ! ! D28 D(11,7,8,3) -176.2807 -DE/DX = 0.0 ! ! D29 D(11,7,8,9) 4.2675 -DE/DX = 0.0 ! ! D30 D(6,7,11,12) 25.7082 -DE/DX = 0.0 ! ! D31 D(6,7,11,27) -152.5134 -DE/DX = 0.0 ! ! D32 D(8,7,11,12) -159.1568 -DE/DX = 0.0 ! ! D33 D(8,7,11,27) 22.6215 -DE/DX = 0.0 ! ! D34 D(3,8,9,10) 2.4048 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) -178.1349 -DE/DX = 0.0 ! ! D36 D(7,11,12,13) 8.4926 -DE/DX = 0.0 ! ! D37 D(27,11,12,13) -173.3062 -DE/DX = 0.0 ! ! D38 D(11,12,13,14) 63.2701 -DE/DX = 0.0 ! ! D39 D(11,12,13,18) -123.1915 -DE/DX = 0.0 ! ! D40 D(12,13,14,15) 174.7083 -DE/DX = 0.0 ! ! D41 D(12,13,14,26) -4.889 -DE/DX = 0.0 ! ! D42 D(18,13,14,15) 1.1182 -DE/DX = 0.0 ! ! D43 D(18,13,14,26) -178.4791 -DE/DX = 0.0 ! ! D44 D(12,13,18,17) -176.0519 -DE/DX = 0.0 ! ! D45 D(12,13,18,19) 4.6211 -DE/DX = 0.0 ! ! D46 D(14,13,18,17) -2.2914 -DE/DX = 0.0 ! ! D47 D(14,13,18,19) 178.3815 -DE/DX = 0.0 ! ! D48 D(13,14,15,16) 0.3237 -DE/DX = 0.0 ! ! D49 D(13,14,15,25) -179.9034 -DE/DX = 0.0 ! ! D50 D(26,14,15,16) 179.9165 -DE/DX = 0.0 ! ! D51 D(26,14,15,25) -0.3106 -DE/DX = 0.0 ! ! D52 D(14,15,16,17) -0.5946 -DE/DX = 0.0 ! ! D53 D(14,15,16,21) -178.8632 -DE/DX = 0.0 ! ! D54 D(25,15,16,17) 179.6332 -DE/DX = 0.0 ! ! D55 D(25,15,16,21) 1.3646 -DE/DX = 0.0 ! ! D56 D(15,16,17,18) -0.5999 -DE/DX = 0.0 ! ! D57 D(15,16,17,20) -179.7543 -DE/DX = 0.0 ! ! D58 D(21,16,17,18) 177.6699 -DE/DX = 0.0 ! ! D59 D(21,16,17,20) -1.4845 -DE/DX = 0.0 ! ! D60 D(15,16,21,22) -149.0035 -DE/DX = 0.0 ! ! D61 D(15,16,21,23) -28.3879 -DE/DX = 0.0 ! ! D62 D(15,16,21,24) 91.3266 -DE/DX = 0.0 ! ! D63 D(17,16,21,22) 32.79 -DE/DX = 0.0 ! ! D64 D(17,16,21,23) 153.4057 -DE/DX = 0.0 ! ! D65 D(17,16,21,24) -86.8798 -DE/DX = 0.0 ! ! D66 D(16,17,18,13) 2.0702 -DE/DX = 0.0 ! ! D67 D(16,17,18,19) -178.6148 -DE/DX = 0.0 ! ! D68 D(20,17,18,13) -178.773 -DE/DX = 0.0 ! ! D69 D(20,17,18,19) 0.542 -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 0.211036D+01 0.536400D+01 0.178924D+02 x -0.236893D+00 -0.602123D+00 -0.200846D+01 y -0.335607D+00 -0.853027D+00 -0.284539D+01 z -0.206999D+01 -0.526139D+01 -0.175501D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.177106D+03 0.262445D+02 0.292009D+02 aniso 0.137189D+03 0.203294D+02 0.226195D+02 xx 0.188379D+03 0.279149D+02 0.310595D+02 yx 0.606069D+02 0.898102D+01 0.999273D+01 yy 0.161374D+03 0.239132D+02 0.266070D+02 zx 0.418518D+02 0.620180D+01 0.690043D+01 zy 0.255275D+02 0.378278D+01 0.420891D+01 zz 0.181566D+03 0.269052D+02 0.299361D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00575742 1.46533477 0.36989893 8 -0.32151185 1.60168587 -2.28996385 6 1.66798840 0.89967821 -3.80848239 6 4.00460788 0.01958713 -3.00216612 6 5.84490159 -0.60525059 -4.80682374 6 5.34142509 -0.36802918 -7.36695820 6 2.97433865 0.51192417 -8.22430317 6 1.15003727 1.15893547 -6.41048255 8 -1.15707661 2.02790147 -7.14768450 1 -2.09587626 2.41196049 -5.61193266 6 2.35910642 0.98210210 -10.91420706 7 3.27055922 0.03821815 -12.94563392 6 4.96428354 -2.00756633 -13.04561095 6 4.29242144 -4.42861820 -12.18828741 6 5.93999851 -6.45722293 -12.50496226 6 8.30159660 -6.15810245 -13.66342368 6 8.94851928 -3.73710787 -14.52202927 6 7.30302089 -1.69953264 -14.26100917 1 7.81372795 0.15649994 -14.97372912 1 10.76660752 -3.44339668 -15.43720203 6 10.05698278 -8.37863909 -14.04225087 1 12.04310885 -7.79731467 -13.96986811 1 9.76683178 -9.82967544 -12.59424362 1 9.75403169 -9.28511655 -15.88550197 1 5.37704383 -8.31589041 -11.82812159 1 2.46898730 -4.70324452 -11.28712403 1 0.90694871 2.42215931 -11.19235651 1 6.78781070 -0.83394550 -8.73711264 1 7.68056910 -1.27386411 -4.18007222 1 4.41547538 -0.18203287 -1.00447474 1 -1.76833865 2.11218603 1.19853235 1 0.38317648 -0.48046432 0.97964657 1 1.55235698 2.69511776 0.99948113 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.211036D+01 0.536400D+01 0.178924D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.211036D+01 0.536400D+01 0.178924D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.177106D+03 0.262445D+02 0.292009D+02 aniso 0.137189D+03 0.203294D+02 0.226195D+02 xx 0.177921D+03 0.263652D+02 0.293352D+02 yx -0.502128D+02 -0.744077D+01 -0.827897D+01 yy 0.152913D+03 0.226594D+02 0.252120D+02 zx -0.498859D+02 -0.739233D+01 -0.822507D+01 zy 0.264095D+02 0.391349D+01 0.435434D+01 zz 0.200485D+03 0.297088D+02 0.330555D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-31G(d)\C15H15N1O2\BESSELMAN\22-Jan- 2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C15H15O2N Z-imine o-vanilin p-toluidine conformer 2\\0,1\C,-0. 0119572541,-0.7966778529,-0.0690259917\O,-0.0253889586,-0.6425115554,1 .3425038235\C,1.1075667192,-0.1574660383,1.9534423273\C,2.2840935812,0 .223314343,1.3220578948\C,3.3559599225,0.6928359714,2.096875568\C,3.24 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Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 0 hours 33 minutes 56.7 seconds. Elapsed time: 0 days 0 hours 34 minutes 4.7 seconds. File lengths (MBytes): RWF= 353 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 22 12:46:34 2024.