Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/306970.kestrel.chem.wisc.edu/Gau-67330.inp" -scrdir="/scratch/306970.kestrel.chem.wisc.edu/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 67332. 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 11-Apr-2024 ****************************************** %nprocshared=16 Will use up to 16 processors via shared memory. %mem=88GB ----------------------------------------------- #N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity ----------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=9,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=9,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99/9=10/99; --------------------------- C14H11O3N exo product (MP2) --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 4 B4 3 A3 2 D2 0 C 4 B5 5 A4 3 D3 0 H 6 B6 4 A5 5 D4 0 C 6 B7 4 A6 5 D5 0 H 8 B8 6 A7 4 D6 0 O 8 B9 6 A8 4 D7 0 C 1 B10 2 A9 3 D8 0 H 11 B11 1 A10 2 D9 0 C 11 B12 1 A11 2 D10 0 H 13 B13 11 A12 1 D11 0 C 8 B14 6 A13 4 D12 0 H 15 B15 8 A14 6 D13 0 C 3 B16 4 A15 5 D14 0 C 17 B17 3 A16 4 D15 0 C 18 B18 17 A17 3 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 17 B21 3 A20 4 D19 0 H 22 B22 17 A21 3 D20 0 H 21 B23 22 A22 17 D21 0 H 20 B24 19 A23 18 D22 0 H 19 B25 18 A24 17 D23 0 H 18 B26 17 A25 3 D24 0 O 2 B27 3 A26 4 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.51878 B2 1.40338 B3 1.40319 B4 1.20527 B5 1.51914 B6 1.0886 B7 1.57008 B8 1.0855 B9 1.4373 B10 1.57059 B11 1.08544 B12 1.52108 B13 1.08035 B14 1.5209 B15 1.08035 B16 1.43152 B17 1.39168 B18 1.38936 B19 1.39105 B20 1.39091 B21 1.39162 B22 1.08139 B23 1.08318 B24 1.08332 B25 1.08317 B26 1.0812 B27 1.2052 B28 1.08865 A1 108.50248 A2 112.64499 A3 125.24954 A4 126.22519 A5 109.5078 A6 111.79719 A7 115.44112 A8 100.46033 A9 111.94428 A10 115.48258 A11 106.30441 A12 125.45742 A13 106.48154 A14 125.46179 A15 123.70978 A16 119.7505 A17 119.49496 A18 120.31185 A19 119.82811 A20 119.6914 A21 119.93706 A22 119.53658 A23 120.08745 A24 119.50893 A25 119.91566 A26 125.24093 A27 109.53753 D1 0.00162 D2 179.43172 D3 179.71615 D4 55.22632 D5 -70.41608 D6 44.69376 D7 -75.19806 D8 -108.58215 D9 -44.13389 D10 -178.23256 D11 101.6859 D12 178.83997 D13 -101.7279 D14 1.48718 D15 51.08615 D16 -179.86345 D17 -0.38734 D18 0.14771 D19 -129.03934 D20 -0.50122 D21 179.72302 D22 -179.80825 D23 179.77937 D24 -0.34829 D25 -179.76014 D26 125.81833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5188 estimate D2E/DX2 ! ! R2 R(1,6) 1.5409 estimate D2E/DX2 ! ! R3 R(1,11) 1.5706 estimate D2E/DX2 ! ! R4 R(1,29) 1.0886 estimate D2E/DX2 ! ! R5 R(2,3) 1.4034 estimate D2E/DX2 ! ! R6 R(2,28) 1.2052 estimate D2E/DX2 ! ! R7 R(3,4) 1.4032 estimate D2E/DX2 ! ! R8 R(3,17) 1.4315 estimate D2E/DX2 ! ! R9 R(4,5) 1.2053 estimate D2E/DX2 ! ! R10 R(4,6) 1.5191 estimate D2E/DX2 ! ! R11 R(6,7) 1.0886 estimate D2E/DX2 ! ! R12 R(6,8) 1.5701 estimate D2E/DX2 ! ! R13 R(8,9) 1.0855 estimate D2E/DX2 ! ! R14 R(8,10) 1.4373 estimate D2E/DX2 ! ! R15 R(8,15) 1.5209 estimate D2E/DX2 ! ! R16 R(10,11) 1.4373 estimate D2E/DX2 ! ! R17 R(11,12) 1.0854 estimate D2E/DX2 ! ! R18 R(11,13) 1.5211 estimate D2E/DX2 ! ! R19 R(13,14) 1.0803 estimate D2E/DX2 ! ! R20 R(13,15) 1.3304 estimate D2E/DX2 ! ! R21 R(15,16) 1.0803 estimate D2E/DX2 ! ! R22 R(17,18) 1.3917 estimate D2E/DX2 ! ! R23 R(17,22) 1.3916 estimate D2E/DX2 ! ! R24 R(18,19) 1.3894 estimate D2E/DX2 ! ! R25 R(18,27) 1.0812 estimate D2E/DX2 ! ! R26 R(19,20) 1.391 estimate D2E/DX2 ! ! R27 R(19,26) 1.0832 estimate D2E/DX2 ! ! R28 R(20,21) 1.3909 estimate D2E/DX2 ! ! R29 R(20,25) 1.0833 estimate D2E/DX2 ! ! R30 R(21,22) 1.3895 estimate D2E/DX2 ! ! R31 R(21,24) 1.0832 estimate D2E/DX2 ! ! R32 R(22,23) 1.0814 estimate D2E/DX2 ! ! A1 A(2,1,6) 105.1889 estimate D2E/DX2 ! ! A2 A(2,1,11) 111.9443 estimate D2E/DX2 ! ! A3 A(2,1,29) 109.5375 estimate D2E/DX2 ! ! A4 A(6,1,11) 101.0687 estimate D2E/DX2 ! ! A5 A(6,1,29) 116.1413 estimate D2E/DX2 ! ! A6 A(11,1,29) 112.574 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.5025 estimate D2E/DX2 ! ! A8 A(1,2,28) 126.2561 estimate D2E/DX2 ! ! A9 A(3,2,28) 125.2409 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.645 estimate D2E/DX2 ! ! A11 A(2,3,17) 123.6112 estimate D2E/DX2 ! ! A12 A(4,3,17) 123.7098 estimate D2E/DX2 ! ! A13 A(3,4,5) 125.2495 estimate D2E/DX2 ! ! A14 A(3,4,6) 108.5248 estimate D2E/DX2 ! ! A15 A(5,4,6) 126.2252 estimate D2E/DX2 ! ! A16 A(1,6,4) 105.1362 estimate D2E/DX2 ! ! A17 A(1,6,7) 116.1965 estimate D2E/DX2 ! ! A18 A(1,6,8) 101.0948 estimate D2E/DX2 ! ! A19 A(4,6,7) 109.5078 estimate D2E/DX2 ! ! A20 A(4,6,8) 111.7972 estimate D2E/DX2 ! ! A21 A(7,6,8) 112.7062 estimate D2E/DX2 ! ! A22 A(6,8,9) 115.4411 estimate D2E/DX2 ! ! A23 A(6,8,10) 100.4603 estimate D2E/DX2 ! ! A24 A(6,8,15) 106.4815 estimate D2E/DX2 ! ! A25 A(9,8,10) 111.3808 estimate D2E/DX2 ! ! A26 A(9,8,15) 118.7659 estimate D2E/DX2 ! ! A27 A(10,8,15) 101.994 estimate D2E/DX2 ! ! A28 A(8,10,11) 96.5009 estimate D2E/DX2 ! ! A29 A(1,11,10) 100.5851 estimate D2E/DX2 ! ! A30 A(1,11,12) 115.4826 estimate D2E/DX2 ! ! A31 A(1,11,13) 106.3044 estimate D2E/DX2 ! ! A32 A(10,11,12) 111.3615 estimate D2E/DX2 ! ! A33 A(10,11,13) 101.969 estimate D2E/DX2 ! ! A34 A(12,11,13) 118.8258 estimate D2E/DX2 ! ! A35 A(11,13,14) 125.4574 estimate D2E/DX2 ! ! A36 A(11,13,15) 105.5232 estimate D2E/DX2 ! ! A37 A(14,13,15) 128.7843 estimate D2E/DX2 ! ! A38 A(8,15,13) 105.5268 estimate D2E/DX2 ! ! A39 A(8,15,16) 125.4618 estimate D2E/DX2 ! ! A40 A(13,15,16) 128.7832 estimate D2E/DX2 ! ! A41 A(3,17,18) 119.7505 estimate D2E/DX2 ! ! A42 A(3,17,22) 119.6914 estimate D2E/DX2 ! ! A43 A(18,17,22) 120.558 estimate D2E/DX2 ! ! A44 A(17,18,19) 119.495 estimate D2E/DX2 ! ! A45 A(17,18,27) 119.9157 estimate D2E/DX2 ! ! A46 A(19,18,27) 120.5876 estimate D2E/DX2 ! ! A47 A(18,19,20) 120.3118 estimate D2E/DX2 ! ! A48 A(18,19,26) 119.5089 estimate D2E/DX2 ! ! A49 A(20,19,26) 120.179 estimate D2E/DX2 ! ! A50 A(19,20,21) 119.8281 estimate D2E/DX2 ! ! A51 A(19,20,25) 120.0874 estimate D2E/DX2 ! ! A52 A(21,20,25) 120.0844 estimate D2E/DX2 ! ! A53 A(20,21,22) 120.2714 estimate D2E/DX2 ! ! A54 A(20,21,24) 120.1919 estimate D2E/DX2 ! ! A55 A(22,21,24) 119.5366 estimate D2E/DX2 ! ! A56 A(17,22,21) 119.5341 estimate D2E/DX2 ! ! A57 A(17,22,23) 119.9371 estimate D2E/DX2 ! ! A58 A(21,22,23) 120.5248 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.314 estimate D2E/DX2 ! ! D2 D(6,1,2,28) -179.9273 estimate D2E/DX2 ! ! D3 D(11,1,2,3) -108.5821 estimate D2E/DX2 ! ! D4 D(11,1,2,28) 71.1765 estimate D2E/DX2 ! ! D5 D(29,1,2,3) 125.8183 estimate D2E/DX2 ! ! D6 D(29,1,2,28) -54.423 estimate D2E/DX2 ! ! D7 D(2,1,6,4) -0.4841 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 120.7555 estimate D2E/DX2 ! ! D9 D(2,1,6,8) -116.9099 estimate D2E/DX2 ! ! D10 D(11,1,6,4) 116.1108 estimate D2E/DX2 ! ! D11 D(11,1,6,7) -122.6495 estimate D2E/DX2 ! ! D12 D(11,1,6,8) -0.3149 estimate D2E/DX2 ! ! D13 D(29,1,6,4) -121.7666 estimate D2E/DX2 ! ! D14 D(29,1,6,7) -0.5269 estimate D2E/DX2 ! ! D15 D(29,1,6,8) 121.8077 estimate D2E/DX2 ! ! D16 D(2,1,11,10) 75.8368 estimate D2E/DX2 ! ! D17 D(2,1,11,12) -44.1339 estimate D2E/DX2 ! ! D18 D(2,1,11,13) -178.2326 estimate D2E/DX2 ! ! D19 D(6,1,11,10) -35.6716 estimate D2E/DX2 ! ! D20 D(6,1,11,12) -155.6423 estimate D2E/DX2 ! ! D21 D(6,1,11,13) 70.259 estimate D2E/DX2 ! ! D22 D(29,1,11,10) -160.2486 estimate D2E/DX2 ! ! D23 D(29,1,11,12) 79.7807 estimate D2E/DX2 ! ! D24 D(29,1,11,13) -54.3179 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 0.0016 estimate D2E/DX2 ! ! D26 D(1,2,3,17) 177.9485 estimate D2E/DX2 ! ! D27 D(28,2,3,4) -179.7601 estimate D2E/DX2 ! ! D28 D(28,2,3,17) -1.8132 estimate D2E/DX2 ! ! D29 D(2,3,4,5) 179.4317 estimate D2E/DX2 ! ! D30 D(2,3,4,6) -0.3268 estimate D2E/DX2 ! ! D31 D(17,3,4,5) 1.4872 estimate D2E/DX2 ! ! D32 D(17,3,4,6) -178.2713 estimate D2E/DX2 ! ! D33 D(2,3,17,18) -126.6359 estimate D2E/DX2 ! ! D34 D(2,3,17,22) 53.2386 estimate D2E/DX2 ! ! D35 D(4,3,17,18) 51.0861 estimate D2E/DX2 ! ! D36 D(4,3,17,22) -129.0393 estimate D2E/DX2 ! ! D37 D(3,4,6,1) 0.5025 estimate D2E/DX2 ! ! D38 D(3,4,6,7) -125.0182 estimate D2E/DX2 ! ! D39 D(3,4,6,8) 109.3394 estimate D2E/DX2 ! ! D40 D(5,4,6,1) -179.253 estimate D2E/DX2 ! ! D41 D(5,4,6,7) 55.2263 estimate D2E/DX2 ! ! D42 D(5,4,6,8) -70.4161 estimate D2E/DX2 ! ! D43 D(1,6,8,9) 156.1013 estimate D2E/DX2 ! ! D44 D(1,6,8,10) 36.2095 estimate D2E/DX2 ! ! D45 D(1,6,8,15) -69.7525 estimate D2E/DX2 ! ! D46 D(4,6,8,9) 44.6938 estimate D2E/DX2 ! ! D47 D(4,6,8,10) -75.1981 estimate D2E/DX2 ! ! D48 D(4,6,8,15) 178.84 estimate D2E/DX2 ! ! D49 D(7,6,8,9) -79.1688 estimate D2E/DX2 ! ! D50 D(7,6,8,10) 160.9393 estimate D2E/DX2 ! ! D51 D(7,6,8,15) 54.9774 estimate D2E/DX2 ! ! D52 D(6,8,10,11) -59.9793 estimate D2E/DX2 ! ! D53 D(9,8,10,11) 177.2409 estimate D2E/DX2 ! ! D54 D(15,8,10,11) 49.5423 estimate D2E/DX2 ! ! D55 D(6,8,15,13) 73.1784 estimate D2E/DX2 ! ! D56 D(6,8,15,16) -101.7279 estimate D2E/DX2 ! ! D57 D(9,8,15,13) -154.4852 estimate D2E/DX2 ! ! D58 D(9,8,15,16) 30.6085 estimate D2E/DX2 ! ! D59 D(10,8,15,13) -31.679 estimate D2E/DX2 ! ! D60 D(10,8,15,16) 153.4147 estimate D2E/DX2 ! ! D61 D(8,10,11,1) 59.7921 estimate D2E/DX2 ! ! D62 D(8,10,11,12) -177.3155 estimate D2E/DX2 ! ! D63 D(8,10,11,13) -49.5716 estimate D2E/DX2 ! ! D64 D(1,11,13,14) 101.6859 estimate D2E/DX2 ! ! D65 D(1,11,13,15) -73.1447 estimate D2E/DX2 ! ! D66 D(10,11,13,14) -153.3832 estimate D2E/DX2 ! ! D67 D(10,11,13,15) 31.7861 estimate D2E/DX2 ! ! D68 D(12,11,13,14) -30.5854 estimate D2E/DX2 ! ! D69 D(12,11,13,15) 154.584 estimate D2E/DX2 ! ! D70 D(11,13,15,8) -0.0632 estimate D2E/DX2 ! ! D71 D(11,13,15,16) 174.6139 estimate D2E/DX2 ! ! D72 D(14,13,15,8) -174.6608 estimate D2E/DX2 ! ! D73 D(14,13,15,16) 0.0163 estimate D2E/DX2 ! ! D74 D(3,17,18,19) -179.8635 estimate D2E/DX2 ! ! D75 D(3,17,18,27) -0.3483 estimate D2E/DX2 ! ! D76 D(22,17,18,19) 0.2631 estimate D2E/DX2 ! ! D77 D(22,17,18,27) 179.7783 estimate D2E/DX2 ! ! D78 D(3,17,22,21) -179.7727 estimate D2E/DX2 ! ! D79 D(3,17,22,23) -0.5012 estimate D2E/DX2 ! ! D80 D(18,17,22,21) 0.1008 estimate D2E/DX2 ! ! D81 D(18,17,22,23) 179.3723 estimate D2E/DX2 ! ! D82 D(17,18,19,20) -0.3873 estimate D2E/DX2 ! ! D83 D(17,18,19,26) 179.7794 estimate D2E/DX2 ! ! D84 D(27,18,19,20) -179.8992 estimate D2E/DX2 ! ! D85 D(27,18,19,26) 0.2675 estimate D2E/DX2 ! ! D86 D(18,19,20,21) 0.1477 estimate D2E/DX2 ! ! D87 D(18,19,20,25) -179.8083 estimate D2E/DX2 ! ! D88 D(26,19,20,21) 179.9799 estimate D2E/DX2 ! ! D89 D(26,19,20,25) 0.0239 estimate D2E/DX2 ! ! D90 D(19,20,21,22) 0.2206 estimate D2E/DX2 ! ! D91 D(19,20,21,24) -179.8462 estimate D2E/DX2 ! ! D92 D(25,20,21,22) -179.8234 estimate D2E/DX2 ! ! D93 D(25,20,21,24) 0.1097 estimate D2E/DX2 ! ! D94 D(20,21,22,17) -0.3434 estimate D2E/DX2 ! ! D95 D(20,21,22,23) -179.6105 estimate D2E/DX2 ! ! D96 D(24,21,22,17) 179.723 estimate D2E/DX2 ! ! D97 D(24,21,22,23) 0.4559 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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= 174 maximum allowed number of steps= 174. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.518780 3 7 0 1.330841 0.000000 1.964137 4 6 0 2.254138 0.000037 0.907511 5 8 0 3.452992 0.009806 1.031329 6 6 0 1.487071 -0.008151 -0.403724 7 1 0 1.815370 -0.849370 -1.011687 8 6 0 1.603481 1.365138 -1.155846 9 1 0 2.600131 1.793675 -1.192572 10 8 0 0.715015 2.171949 -0.364954 11 6 0 -0.464228 1.380848 -0.586935 12 1 0 -1.332737 1.823107 -0.109160 13 6 0 -0.459355 1.225053 -2.100011 14 1 0 -1.332012 1.064412 -2.716306 15 6 0 0.823385 1.214323 -2.452709 16 1 0 1.255665 1.042998 -3.427866 17 6 0 1.704212 0.042677 3.345447 18 6 0 2.591335 1.017906 3.791210 19 6 0 2.952294 1.052667 5.132414 20 6 0 2.425474 0.125387 6.025509 21 6 0 1.535537 -0.842939 5.572740 22 6 0 1.174574 -0.890313 4.231799 23 1 0 0.478200 -1.637468 3.876517 24 1 0 1.119817 -1.566324 6.263519 25 1 0 2.707026 0.157761 7.071098 26 1 0 3.645530 1.809389 5.478915 27 1 0 2.999337 1.735443 3.092879 28 8 0 -0.971840 0.004093 2.231529 29 1 0 -0.600413 -0.831932 -0.364070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518780 0.000000 3 N 2.372545 1.403382 0.000000 4 C 2.429961 2.335548 1.403188 0.000000 5 O 3.603732 3.487242 2.318135 1.205271 0.000000 6 C 1.540921 2.430528 2.373024 1.519143 2.434039 7 H 2.245108 3.228043 3.132368 2.144138 2.755704 8 C 2.402235 3.404171 3.416464 2.558182 3.168809 9 H 3.376415 4.162857 3.846190 2.783379 2.975784 10 O 2.315556 2.962611 3.243650 2.950469 3.757789 11 C 1.570586 2.560524 3.411302 3.395515 4.454564 12 H 2.260934 2.783899 3.836264 4.150045 5.243278 13 C 2.474229 3.848039 4.606827 4.231890 5.156411 14 H 3.207108 4.565433 5.489108 5.208206 6.168729 15 C 2.858028 4.233825 4.608755 3.848717 4.528158 16 H 3.796684 5.209016 5.492467 4.569487 5.077416 17 C 3.754754 2.498574 1.431518 2.499554 2.900768 18 C 4.703661 3.593757 2.441961 3.076602 3.061970 19 C 6.013803 4.783566 3.711495 4.409678 4.261122 20 C 6.496569 5.119497 4.208169 5.122399 5.100097 21 C 5.841563 4.416222 3.711397 4.794931 5.002822 22 C 4.481117 3.087516 2.441182 3.606809 4.030436 23 H 4.235253 2.910138 2.658100 3.827581 4.433734 24 H 6.552788 5.120538 4.580675 5.694470 5.941692 25 H 7.573196 6.179087 5.291486 6.182216 6.087460 26 H 6.825122 5.678596 4.580976 5.109547 4.801728 27 H 4.644748 3.805992 2.658890 2.888389 2.726465 28 O 2.433970 1.205197 2.318158 3.487115 4.584719 29 H 1.088648 2.144233 3.137261 3.233814 4.368725 6 7 8 9 10 6 C 0.000000 7 H 1.088600 0.000000 8 C 1.570083 2.229288 0.000000 9 H 2.260035 2.763016 1.085497 0.000000 10 O 2.313095 3.279849 1.437298 2.093252 0.000000 11 C 2.402176 3.217274 2.144604 3.150796 1.437265 12 H 3.375142 4.226969 3.150661 4.079473 2.092943 13 C 2.861250 3.265280 2.272964 3.241486 2.299169 14 H 3.800743 4.058854 3.338052 4.279642 3.308446 15 C 2.476542 2.705441 1.520904 2.253979 2.299460 16 H 3.209968 3.119655 2.320954 2.714341 3.308816 17 C 3.755798 4.448902 4.692621 4.945936 4.390830 18 C 4.457540 5.211206 5.056658 5.043806 4.703838 19 C 5.824177 6.531487 6.438878 6.377975 6.039807 20 C 6.498729 7.130534 7.333793 7.410424 6.924746 21 C 6.034679 6.590374 7.081956 7.338566 6.709621 22 C 4.729053 5.282655 5.856428 6.217701 5.542453 23 H 4.689666 5.128710 5.967125 6.478503 5.705946 24 H 6.856742 7.343463 7.992145 8.311090 7.620709 25 H 7.575538 8.193947 8.387978 8.424718 7.957382 26 H 6.524404 7.248890 6.956104 6.752914 6.547532 27 H 4.189666 4.993045 4.487450 4.304398 4.167166 28 O 3.604296 4.360664 4.467553 5.261753 3.779789 29 H 2.244499 2.501144 3.211102 4.221814 3.279277 11 12 13 14 15 11 C 0.000000 12 H 1.085436 0.000000 13 C 1.521083 2.254762 0.000000 14 H 2.321077 2.715295 1.080350 0.000000 15 C 2.273057 3.242176 1.330388 2.176624 0.000000 16 H 3.338122 4.280445 2.176612 2.683813 1.080347 17 C 4.685772 4.932270 5.977629 6.856197 5.980571 18 C 5.351294 5.591026 6.637477 7.598854 6.492362 19 C 6.670179 6.813895 7.998565 8.941914 7.879879 20 C 7.324683 7.391925 8.692271 9.561370 8.696704 21 C 6.847327 6.900636 8.193125 8.976030 8.315488 22 C 5.573513 5.700279 6.872868 7.640686 7.016800 23 H 5.469992 5.580384 6.692677 7.351349 6.950610 24 H 7.623893 7.623273 8.957355 9.673132 9.153825 25 H 8.378440 8.405305 9.760856 10.626811 9.765620 26 H 7.339503 7.483977 8.638961 9.617305 8.439744 27 H 5.065871 5.387727 6.260124 7.277190 5.979957 28 O 3.177556 2.986282 4.529417 5.072974 5.160385 29 H 2.228141 2.765956 2.695288 3.108757 3.252195 16 17 18 19 20 16 H 0.000000 17 C 6.861459 0.000000 18 C 7.341642 1.391676 0.000000 19 C 8.726800 2.402299 1.389363 0.000000 20 C 9.569575 2.776651 2.411678 1.391045 0.000000 21 C 9.200327 2.402832 2.784116 2.407158 1.390914 22 C 7.900300 1.391620 2.417153 2.783266 2.411180 23 H 7.819423 2.146632 3.394647 3.864615 3.393774 24 H 10.037428 3.383126 3.867288 3.390646 2.150179 25 H 10.635711 3.859968 3.392771 2.149304 1.083317 26 H 9.253625 3.382554 2.141523 1.083174 2.150155 27 H 6.785278 2.146298 1.081199 2.151302 3.394395 28 O 6.170077 2.898889 4.019533 4.991340 5.094187 29 H 4.043171 4.453848 5.556574 6.810638 7.134366 21 22 23 24 25 21 C 0.000000 22 C 1.389482 0.000000 23 H 2.150910 1.081390 0.000000 24 H 1.083182 2.141932 2.472754 0.000000 25 H 2.149154 3.392416 4.289039 2.478686 0.000000 26 H 3.390533 3.866434 4.947776 4.288387 2.478651 27 H 3.865291 3.394332 4.283311 4.948456 4.289609 28 O 4.262405 3.067269 2.739220 4.806057 6.081044 29 H 6.309368 4.927069 4.449144 6.886470 8.197583 26 27 28 29 26 H 0.000000 27 H 2.473096 0.000000 28 O 5.926611 4.416984 0.000000 29 H 7.690585 5.612496 2.752096 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.723792 0.949723 -0.509677 2 6 0 0.274474 1.259866 -0.178043 3 7 0 -0.483500 0.092813 -0.359546 4 6 0 0.293792 -0.995725 -0.783619 5 8 0 -0.122726 -2.106162 -0.998375 6 6 0 1.735643 -0.536321 -0.917073 7 1 0 2.096007 -0.756703 -1.920377 8 6 0 2.648954 -1.149460 0.203232 9 1 0 2.504754 -2.208124 0.394911 10 8 0 2.248554 -0.353460 1.331013 11 6 0 2.625988 0.917249 0.775519 12 1 0 2.459738 1.723226 1.483285 13 6 0 4.043150 0.643316 0.295618 14 1 0 4.823317 1.383242 0.190716 15 6 0 4.057012 -0.638505 -0.060297 16 1 0 4.851376 -1.202653 -0.527065 17 6 0 -1.888072 0.011088 -0.095456 18 6 0 -2.375833 -0.984655 0.745584 19 6 0 -3.740323 -1.060823 0.995971 20 6 0 -4.612491 -0.144463 0.417512 21 6 0 -4.116211 0.850752 -0.417889 22 6 0 -2.754035 0.930187 -0.680240 23 1 0 -2.363023 1.706052 -1.324093 24 1 0 -4.789750 1.568885 -0.869457 25 1 0 -5.675408 -0.205329 0.617707 26 1 0 -4.120605 -1.837949 1.647682 27 1 0 -1.694113 -1.695547 1.191545 28 8 0 -0.161846 2.323018 0.185046 29 1 0 2.085308 1.654661 -1.256352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1722532 0.2782179 0.2516362 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1292.7900611398 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.43D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 9.14D-07 NBFU= 551 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. SCF Done: E(RHF) = -815.812180304 A.U. after 16 cycles NFock= 16 Conv=0.50D-08 -V/T= 2.0011 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.17681838D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 19860746476 words. Actual scratch disk usage= 15722780908 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1298003044D+00 E2= -0.3809472104D+00 alpha-beta T2 = 0.6631557708D+00 E2= -0.2061069691D+01 beta-beta T2 = 0.1298003044D+00 E2= -0.3809472104D+00 ANorm= 0.1386634912D+01 E2 = -0.2822964112D+01 EUMP2 = -0.81863514441655D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.69D-03 Max=5.54D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.39D-04 Max=1.51D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.95D-04 Max=5.16D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.25D-04 Max=2.70D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.20D-05 Max=8.91D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.93D-05 Max=7.32D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.19D-06 Max=3.51D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.65D-06 Max=1.31D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.10D-06 Max=5.72D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.06D-07 Max=1.38D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.25D-07 Max=3.00D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.47D-08 Max=6.22D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.18D-08 Max=1.51D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.58D-09 Max=1.11D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.61D-09 Max=2.81D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.20D-10 Max=1.20D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.80D-10 Max=5.12D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.26D-11 Max=2.38D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.74D-11 Max=7.10D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.58271 -20.55441 -20.55430 -15.62910 -11.37960 Alpha occ. eigenvalues -- -11.37958 -11.31862 -11.31858 -11.28512 -11.27343 Alpha occ. eigenvalues -- -11.27283 -11.25777 -11.25600 -11.24108 -11.24037 Alpha occ. eigenvalues -- -11.23868 -11.23775 -11.23693 -1.43409 -1.41915 Alpha occ. eigenvalues -- -1.40840 -1.28790 -1.16335 -1.12867 -1.08344 Alpha occ. eigenvalues -- -1.03808 -1.02431 -1.01401 -0.91794 -0.87756 Alpha occ. eigenvalues -- -0.85036 -0.82336 -0.81848 -0.77877 -0.77157 Alpha occ. eigenvalues -- -0.74399 -0.71709 -0.69953 -0.68487 -0.67052 Alpha occ. eigenvalues -- -0.65070 -0.64706 -0.62132 -0.61241 -0.60371 Alpha occ. eigenvalues -- -0.59467 -0.58593 -0.58512 -0.56690 -0.56311 Alpha occ. eigenvalues -- -0.53680 -0.53223 -0.52239 -0.51243 -0.50594 Alpha occ. eigenvalues -- -0.49759 -0.45999 -0.45662 -0.43501 -0.42842 Alpha occ. eigenvalues -- -0.38203 -0.33989 -0.33292 Alpha virt. eigenvalues -- 0.05215 0.06476 0.06706 0.07026 0.08000 Alpha virt. eigenvalues -- 0.08298 0.08530 0.09251 0.09805 0.10013 Alpha virt. eigenvalues -- 0.10451 0.11000 0.11296 0.11546 0.11838 Alpha virt. eigenvalues -- 0.12165 0.13215 0.13429 0.14036 0.14376 Alpha virt. eigenvalues -- 0.14838 0.15141 0.15599 0.16309 0.16794 Alpha virt. eigenvalues -- 0.16940 0.17924 0.18463 0.19286 0.19776 Alpha virt. eigenvalues -- 0.20276 0.20458 0.20674 0.21383 0.21572 Alpha virt. eigenvalues -- 0.21658 0.22271 0.22579 0.23095 0.24004 Alpha virt. eigenvalues -- 0.24364 0.24738 0.25379 0.25831 0.26064 Alpha virt. eigenvalues -- 0.26283 0.26584 0.26967 0.27275 0.28048 Alpha virt. eigenvalues -- 0.28438 0.28677 0.29172 0.29490 0.29948 Alpha virt. eigenvalues -- 0.30382 0.31111 0.31389 0.31996 0.32307 Alpha virt. eigenvalues -- 0.32853 0.33263 0.33352 0.33795 0.34035 Alpha virt. eigenvalues -- 0.34661 0.35431 0.36098 0.36234 0.36823 Alpha virt. eigenvalues -- 0.37316 0.38279 0.38508 0.38944 0.39729 Alpha virt. eigenvalues -- 0.39844 0.41030 0.42082 0.42400 0.43502 Alpha virt. eigenvalues -- 0.43639 0.44163 0.44857 0.45233 0.45552 Alpha virt. eigenvalues -- 0.45791 0.46716 0.47047 0.47842 0.48708 Alpha virt. eigenvalues -- 0.49474 0.49640 0.50374 0.51019 0.51773 Alpha virt. eigenvalues -- 0.51985 0.52571 0.53466 0.53984 0.54836 Alpha virt. eigenvalues -- 0.55846 0.56856 0.57652 0.59924 0.60163 Alpha virt. eigenvalues -- 0.61540 0.63181 0.66701 0.67107 0.67206 Alpha virt. eigenvalues -- 0.67462 0.68666 0.69310 0.69487 0.70528 Alpha virt. eigenvalues -- 0.71132 0.71682 0.72070 0.72816 0.73177 Alpha virt. eigenvalues -- 0.73947 0.74308 0.75953 0.76847 0.77194 Alpha virt. eigenvalues -- 0.77664 0.78355 0.79176 0.79607 0.80446 Alpha virt. eigenvalues -- 0.80897 0.81465 0.81708 0.82134 0.82477 Alpha virt. eigenvalues -- 0.82800 0.83392 0.84119 0.84369 0.85102 Alpha virt. eigenvalues -- 0.85200 0.86787 0.87157 0.87602 0.88244 Alpha virt. eigenvalues -- 0.88746 0.89079 0.89823 0.90148 0.92210 Alpha virt. eigenvalues -- 0.93993 0.94005 0.95394 0.96004 0.96297 Alpha virt. eigenvalues -- 0.96865 0.97029 0.97629 0.98087 0.98785 Alpha virt. eigenvalues -- 0.99266 0.99834 1.00613 1.01157 1.02220 Alpha virt. eigenvalues -- 1.02905 1.03872 1.04245 1.05414 1.05849 Alpha virt. eigenvalues -- 1.07267 1.07586 1.09121 1.09480 1.10024 Alpha virt. eigenvalues -- 1.11161 1.11726 1.12931 1.15043 1.15307 Alpha virt. eigenvalues -- 1.16721 1.19032 1.19795 1.20193 1.22640 Alpha virt. eigenvalues -- 1.23721 1.25297 1.27148 1.27466 1.29256 Alpha virt. eigenvalues -- 1.31263 1.32516 1.33016 1.34042 1.34926 Alpha virt. eigenvalues -- 1.36089 1.36298 1.38113 1.38361 1.39876 Alpha virt. eigenvalues -- 1.41275 1.41772 1.42390 1.42646 1.44313 Alpha virt. eigenvalues -- 1.45023 1.45984 1.46641 1.47653 1.48189 Alpha virt. eigenvalues -- 1.49519 1.50207 1.51044 1.52412 1.52931 Alpha virt. eigenvalues -- 1.53455 1.53637 1.54411 1.56288 1.57089 Alpha virt. eigenvalues -- 1.57449 1.57790 1.58820 1.59418 1.60077 Alpha virt. eigenvalues -- 1.60864 1.61417 1.61977 1.62345 1.64598 Alpha virt. eigenvalues -- 1.64668 1.65761 1.65934 1.66705 1.68271 Alpha virt. eigenvalues -- 1.69990 1.71153 1.71821 1.72334 1.73004 Alpha virt. eigenvalues -- 1.74756 1.76083 1.76493 1.77993 1.79611 Alpha virt. eigenvalues -- 1.80571 1.83013 1.83944 1.84960 1.86186 Alpha virt. eigenvalues -- 1.89230 1.89769 1.90346 1.92066 1.93150 Alpha virt. eigenvalues -- 1.95791 1.97102 1.98881 1.99897 2.02413 Alpha virt. eigenvalues -- 2.04005 2.05698 2.06326 2.07928 2.09095 Alpha virt. eigenvalues -- 2.11493 2.15172 2.16947 2.17796 2.20244 Alpha virt. eigenvalues -- 2.21714 2.22707 2.24335 2.26739 2.28927 Alpha virt. eigenvalues -- 2.29643 2.31205 2.35066 2.35299 2.36762 Alpha virt. eigenvalues -- 2.41135 2.41288 2.41697 2.45557 2.50681 Alpha virt. eigenvalues -- 2.51367 2.51888 2.52289 2.55817 2.58276 Alpha virt. eigenvalues -- 2.60164 2.61402 2.62896 2.65328 2.66077 Alpha virt. eigenvalues -- 2.67692 2.70041 2.72206 2.72643 2.79206 Alpha virt. eigenvalues -- 2.81205 2.85681 2.86536 2.91886 2.92803 Alpha virt. eigenvalues -- 2.93422 2.95796 2.96927 2.98220 2.98609 Alpha virt. eigenvalues -- 3.03507 3.03902 3.06480 3.07178 3.07782 Alpha virt. eigenvalues -- 3.08001 3.08422 3.09795 3.12617 3.17721 Alpha virt. eigenvalues -- 3.18576 3.21402 3.24645 3.24676 3.25237 Alpha virt. eigenvalues -- 3.27567 3.28742 3.29790 3.30539 3.31626 Alpha virt. eigenvalues -- 3.32348 3.34214 3.35710 3.35988 3.36884 Alpha virt. eigenvalues -- 3.41872 3.44319 3.45968 3.46774 3.47646 Alpha virt. eigenvalues -- 3.49335 3.51710 3.52311 3.52839 3.53790 Alpha virt. eigenvalues -- 3.55047 3.57139 3.60104 3.63609 3.63982 Alpha virt. eigenvalues -- 3.65042 3.65675 3.66676 3.67231 3.67969 Alpha virt. eigenvalues -- 3.68080 3.71031 3.72361 3.74962 3.75909 Alpha virt. eigenvalues -- 3.77521 3.78654 3.80132 3.83117 3.83739 Alpha virt. eigenvalues -- 3.84430 3.85516 3.86008 3.86973 3.87941 Alpha virt. eigenvalues -- 3.88586 3.90487 3.90782 3.92065 3.92651 Alpha virt. eigenvalues -- 3.93295 3.95103 3.96706 3.97198 3.97371 Alpha virt. eigenvalues -- 3.98375 3.98756 3.99298 3.99998 4.00314 Alpha virt. eigenvalues -- 4.01685 4.02442 4.04349 4.05342 4.05490 Alpha virt. eigenvalues -- 4.08227 4.09017 4.11335 4.12834 4.13018 Alpha virt. eigenvalues -- 4.13502 4.15141 4.15528 4.16189 4.18043 Alpha virt. eigenvalues -- 4.18495 4.19995 4.21883 4.24205 4.24621 Alpha virt. eigenvalues -- 4.25839 4.26280 4.27289 4.29014 4.29519 Alpha virt. eigenvalues -- 4.30422 4.32073 4.34318 4.34835 4.36800 Alpha virt. eigenvalues -- 4.38443 4.39855 4.40954 4.44796 4.50309 Alpha virt. eigenvalues -- 4.52258 4.54259 4.57343 4.59860 4.68603 Alpha virt. eigenvalues -- 4.70409 4.74465 4.81732 4.82128 4.83062 Alpha virt. eigenvalues -- 4.89436 4.95237 4.96252 5.03128 5.08635 Alpha virt. eigenvalues -- 5.23480 5.26215 5.31593 5.54477 5.61131 Alpha virt. eigenvalues -- 5.61681 5.65101 5.68609 5.71676 5.75709 Alpha virt. eigenvalues -- 5.77142 5.80502 5.91859 5.97014 6.09198 Alpha virt. eigenvalues -- 6.12626 6.20502 6.32705 6.64515 6.81868 Alpha virt. eigenvalues -- 7.38725 7.40926 7.43437 7.43653 7.56602 Alpha virt. eigenvalues -- 7.63693 7.65145 7.69916 7.71684 7.79709 Alpha virt. eigenvalues -- 7.81347 7.83370 7.85572 7.87481 8.08006 Alpha virt. eigenvalues -- 24.85823 24.92910 25.07012 25.11148 25.16844 Alpha virt. eigenvalues -- 25.17164 25.19399 25.26055 25.27840 25.28784 Alpha virt. eigenvalues -- 25.30578 25.31599 25.34680 25.48075 37.10828 Alpha virt. eigenvalues -- 51.75330 51.79549 51.80287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.954738 -3.071801 -0.177906 0.988953 -0.037493 -1.640132 2 C -3.071801 9.816833 0.375596 -1.439108 0.003923 0.953282 3 N -0.177906 0.375596 6.968928 0.320624 0.017044 -0.210654 4 C 0.988953 -1.439108 0.320624 8.863266 0.397851 -2.666762 5 O -0.037493 0.003923 0.017044 0.397851 8.200986 0.131091 6 C -1.640132 0.953282 -0.210654 -2.666762 0.131091 10.137249 7 H -0.099920 0.009263 0.004323 -0.068915 -0.006020 0.547275 8 C 1.097658 -0.273111 0.077370 0.579890 -0.088399 -2.016721 9 H 0.007017 0.004604 -0.001886 -0.049518 0.003359 -0.002367 10 O -0.200862 0.134843 0.027877 -0.088631 -0.006560 -0.003854 11 C -1.904043 0.628853 0.040474 -0.109043 0.001087 0.889802 12 H -0.044568 -0.022585 -0.001445 -0.003322 -0.000021 0.025979 13 C 0.697468 -0.966260 0.014233 0.516366 0.005273 -0.286167 14 H -0.020605 -0.006865 -0.000032 -0.001100 0.000002 0.012201 15 C -0.366510 0.601341 0.000962 -0.909050 -0.014099 0.657666 16 H 0.007930 0.000555 0.000045 -0.009214 0.000082 -0.013186 17 C -0.014581 -1.452676 -0.462269 -0.464243 -0.079295 -0.755355 18 C 1.224884 -0.820130 -0.152711 1.020648 -0.004847 -1.041349 19 C -0.068677 0.092433 0.005656 -0.214168 -0.047165 -0.037200 20 C 0.021883 0.022694 0.018956 0.022228 -0.001420 0.020976 21 C -0.046187 -0.242185 -0.019681 -0.086869 0.003599 0.031472 22 C -1.304607 1.487161 0.056952 -0.738158 0.034085 1.231182 23 H -0.010753 0.028903 0.011222 -0.003068 0.000108 0.004461 24 H -0.000004 0.000688 0.000788 0.000585 -0.000008 -0.000002 25 H -0.000007 0.000037 0.000704 0.000124 0.000008 -0.000046 26 H 0.000025 0.000305 0.000459 0.000545 0.000042 -0.000057 27 H 0.001838 -0.000726 0.003243 0.024872 -0.008365 -0.003955 28 O 0.137774 0.367870 0.013414 0.017646 0.000576 -0.056974 29 H 0.511935 -0.029662 0.003335 0.020213 0.000350 -0.107061 7 8 9 10 11 12 1 C -0.099920 1.097658 0.007017 -0.200862 -1.904043 -0.044568 2 C 0.009263 -0.273111 0.004604 0.134843 0.628853 -0.022585 3 N 0.004323 0.077370 -0.001886 0.027877 0.040474 -0.001445 4 C -0.068915 0.579890 -0.049518 -0.088631 -0.109043 -0.003322 5 O -0.006020 -0.088399 0.003359 -0.006560 0.001087 -0.000021 6 C 0.547275 -2.016721 -0.002367 -0.003854 0.889802 0.025979 7 H 0.503197 0.005798 -0.000885 0.005896 -0.022615 -0.000027 8 C 0.005798 8.283052 0.436694 0.056643 -2.011687 0.002844 9 H -0.000885 0.436694 0.493182 -0.032418 0.018407 -0.000046 10 O 0.005896 0.056643 -0.032418 8.340907 0.213979 -0.034320 11 C -0.022615 -2.011687 0.018407 0.213979 8.076955 0.474226 12 H -0.000027 0.002844 -0.000046 -0.034320 0.474226 0.489812 13 C 0.019155 1.392361 -0.019072 -0.087997 -1.745039 -0.018545 14 H -0.000168 -0.020733 0.000019 0.003376 -0.010187 -0.002100 15 C -0.026335 -1.807805 0.005998 0.054332 1.301883 -0.007259 16 H 0.000853 -0.025904 -0.002220 0.002887 -0.012185 0.000008 17 C 0.003693 0.180831 -0.003628 -0.076783 0.312439 -0.003971 18 C -0.002885 0.301765 -0.001398 0.008957 -0.384608 0.002135 19 C -0.000325 0.016897 0.000682 0.005556 0.002784 0.000291 20 C 0.000063 0.001491 0.000023 0.001031 -0.009439 0.000036 21 C -0.000427 -0.009587 -0.000018 -0.003028 0.006729 -0.000142 22 C 0.001263 -0.298906 0.002216 0.020491 0.189466 -0.000311 23 H -0.000004 0.000301 -0.000000 0.000024 0.000084 -0.000001 24 H 0.000000 -0.000005 -0.000000 0.000000 -0.000024 0.000000 25 H 0.000000 -0.000001 0.000000 -0.000000 0.000001 -0.000000 26 H -0.000000 -0.000004 -0.000000 0.000000 0.000008 -0.000000 27 H 0.000006 -0.001567 0.000024 -0.000662 0.000597 0.000001 28 O 0.000513 0.012507 -0.000029 -0.004620 -0.107625 0.003624 29 H -0.002393 -0.020135 -0.000005 0.006886 0.005678 -0.000553 13 14 15 16 17 18 1 C 0.697468 -0.020605 -0.366510 0.007930 -0.014581 1.224884 2 C -0.966260 -0.006865 0.601341 0.000555 -1.452676 -0.820130 3 N 0.014233 -0.000032 0.000962 0.000045 -0.462269 -0.152711 4 C 0.516366 -0.001100 -0.909050 -0.009214 -0.464243 1.020648 5 O 0.005273 0.000002 -0.014099 0.000082 -0.079295 -0.004847 6 C -0.286167 0.012201 0.657666 -0.013186 -0.755355 -1.041349 7 H 0.019155 -0.000168 -0.026335 0.000853 0.003693 -0.002885 8 C 1.392361 -0.020733 -1.807805 -0.025904 0.180831 0.301765 9 H -0.019072 0.000019 0.005998 -0.002220 -0.003628 -0.001398 10 O -0.087997 0.003376 0.054332 0.002887 -0.076783 0.008957 11 C -1.745039 -0.010187 1.301883 -0.012185 0.312439 -0.384608 12 H -0.018545 -0.002100 -0.007259 0.000008 -0.003971 0.002135 13 C 7.468669 0.442979 -1.217857 -0.033049 0.017536 0.136911 14 H 0.442979 0.509062 -0.022875 -0.003303 -0.000017 -0.000063 15 C -1.217857 -0.022875 7.498578 0.459960 -0.005292 -0.147547 16 H -0.033049 -0.003303 0.459960 0.507664 -0.000029 0.000063 17 C 0.017536 -0.000017 -0.005292 -0.000029 13.215571 -2.186220 18 C 0.136911 -0.000063 -0.147547 0.000063 -2.186220 12.193311 19 C -0.000170 0.000000 0.003070 -0.000001 1.076049 -2.524496 20 C 0.001292 0.000000 -0.000781 0.000000 -1.279090 0.953989 21 C -0.004993 -0.000001 0.004593 -0.000001 1.203308 -1.368634 22 C -0.121672 0.000078 0.120552 -0.000028 -3.112581 -1.667007 23 H -0.000082 -0.000000 0.000098 -0.000000 -0.127475 0.008296 24 H -0.000001 0.000000 0.000001 0.000000 0.015970 -0.004100 25 H 0.000000 -0.000000 -0.000000 0.000000 0.000348 0.008548 26 H -0.000001 -0.000000 0.000000 0.000000 0.020989 -0.065904 27 H -0.000172 0.000000 0.000320 -0.000000 -0.083063 0.505723 28 O -0.002528 0.000062 -0.000910 0.000003 -0.000639 0.055214 29 H -0.032433 0.001036 0.018714 -0.000169 0.001219 -0.001245 19 20 21 22 23 24 1 C -0.068677 0.021883 -0.046187 -1.304607 -0.010753 -0.000004 2 C 0.092433 0.022694 -0.242185 1.487161 0.028903 0.000688 3 N 0.005656 0.018956 -0.019681 0.056952 0.011222 0.000788 4 C -0.214168 0.022228 -0.086869 -0.738158 -0.003068 0.000585 5 O -0.047165 -0.001420 0.003599 0.034085 0.000108 -0.000008 6 C -0.037200 0.020976 0.031472 1.231182 0.004461 -0.000002 7 H -0.000325 0.000063 -0.000427 0.001263 -0.000004 0.000000 8 C 0.016897 0.001491 -0.009587 -0.298906 0.000301 -0.000005 9 H 0.000682 0.000023 -0.000018 0.002216 -0.000000 -0.000000 10 O 0.005556 0.001031 -0.003028 0.020491 0.000024 0.000000 11 C 0.002784 -0.009439 0.006729 0.189466 0.000084 -0.000024 12 H 0.000291 0.000036 -0.000142 -0.000311 -0.000001 0.000000 13 C -0.000170 0.001292 -0.004993 -0.121672 -0.000082 -0.000001 14 H 0.000000 0.000000 -0.000001 0.000078 -0.000000 0.000000 15 C 0.003070 -0.000781 0.004593 0.120552 0.000098 0.000001 16 H -0.000001 0.000000 -0.000001 -0.000028 -0.000000 0.000000 17 C 1.076049 -1.279090 1.203308 -3.112581 -0.127475 0.015970 18 C -2.524496 0.953989 -1.368634 -1.667007 0.008296 -0.004100 19 C 7.646526 -0.231798 0.749662 -0.558605 -0.007874 0.014425 20 C -0.231798 5.632037 -0.224095 0.718552 0.021086 -0.055198 21 C 0.749662 -0.224095 7.298637 -1.366761 -0.089641 0.445313 22 C -0.558605 0.718552 -1.366761 10.800879 0.541426 -0.060162 23 H -0.007874 0.021086 -0.089641 0.541426 0.522200 -0.005467 24 H 0.014425 -0.055198 0.445313 -0.060162 -0.005467 0.549926 25 H -0.055880 0.452407 -0.056193 0.009126 -0.000226 -0.005056 26 H 0.448913 -0.058341 0.015473 -0.004171 0.000060 -0.000237 27 H -0.086082 0.015736 -0.003792 0.002392 -0.000192 0.000058 28 O -0.005902 -0.000667 -0.064678 -0.046371 -0.007389 0.000050 29 H 0.000478 -0.000200 -0.000103 -0.003625 -0.000010 0.000000 25 26 27 28 29 1 C -0.000007 0.000025 0.001838 0.137774 0.511935 2 C 0.000037 0.000305 -0.000726 0.367870 -0.029662 3 N 0.000704 0.000459 0.003243 0.013414 0.003335 4 C 0.000124 0.000545 0.024872 0.017646 0.020213 5 O 0.000008 0.000042 -0.008365 0.000576 0.000350 6 C -0.000046 -0.000057 -0.003955 -0.056974 -0.107061 7 H 0.000000 -0.000000 0.000006 0.000513 -0.002393 8 C -0.000001 -0.000004 -0.001567 0.012507 -0.020135 9 H 0.000000 -0.000000 0.000024 -0.000029 -0.000005 10 O -0.000000 0.000000 -0.000662 -0.004620 0.006886 11 C 0.000001 0.000008 0.000597 -0.107625 0.005678 12 H -0.000000 -0.000000 0.000001 0.003624 -0.000553 13 C 0.000000 -0.000001 -0.000172 -0.002528 -0.032433 14 H -0.000000 -0.000000 0.000000 0.000062 0.001036 15 C -0.000000 0.000000 0.000320 -0.000910 0.018714 16 H 0.000000 0.000000 -0.000000 0.000003 -0.000169 17 C 0.000348 0.020989 -0.083063 -0.000639 0.001219 18 C 0.008548 -0.065904 0.505723 0.055214 -0.001245 19 C -0.055880 0.448913 -0.086082 -0.005902 0.000478 20 C 0.452407 -0.058341 0.015736 -0.000667 -0.000200 21 C -0.056193 0.015473 -0.003792 -0.064678 -0.000103 22 C 0.009126 -0.004171 0.002392 -0.046371 -0.003625 23 H -0.000226 0.000060 -0.000192 -0.007389 -0.000010 24 H -0.005056 -0.000237 0.000058 0.000050 0.000000 25 H 0.549295 -0.005068 -0.000220 0.000009 0.000000 26 H -0.005068 0.549255 -0.005351 -0.000003 -0.000000 27 H -0.000220 -0.005351 0.516441 -0.000059 0.000005 28 O 0.000009 -0.000003 -0.000059 8.204360 -0.006007 29 H 0.000000 -0.000000 0.000005 -0.006007 0.504680 Mulliken charges: 1 1 C 0.356554 2 C -0.204074 3 N 0.064380 4 C 0.077361 5 O -0.505773 6 C 0.199206 7 H 0.129620 8 C 0.128463 9 H 0.141267 10 O -0.343951 11 C 0.153047 12 H 0.140261 13 C -0.176205 14 H 0.119233 15 C -0.201746 16 H 0.119240 17 C 0.059253 18 C -0.047301 19 C -0.225081 20 C -0.043452 21 C -0.171771 22 C 0.067144 23 H 0.113914 24 H 0.102460 25 H 0.102090 26 H 0.103061 27 H 0.122950 28 O -0.509219 29 H 0.129070 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.485624 2 C -0.204074 3 N 0.064380 4 C 0.077361 5 O -0.505773 6 C 0.328826 8 C 0.269730 10 O -0.343951 11 C 0.293308 13 C -0.056972 15 C -0.082506 17 C 0.059253 18 C 0.075648 19 C -0.122020 20 C 0.058638 21 C -0.069310 22 C 0.181059 28 O -0.509219 Electronic spatial extent (au): = 4358.3702 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9638 Y= 0.4794 Z= -1.6161 Tot= 3.4097 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.9834 YY= -111.7990 ZZ= -105.8063 XY= 1.1952 XZ= -6.8063 YZ= -7.2260 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.8795 YY= -11.9361 ZZ= -5.9434 XY= 1.1952 XZ= -6.8063 YZ= -7.2260 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.5448 YYY= -8.1739 ZZZ= -7.1760 XYY= 23.2179 XXY= 8.5501 XXZ= -9.1301 XZZ= 2.2538 YZZ= 6.4309 YYZ= 9.5160 XYZ= 24.2420 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4174.1210 YYYY= -962.7623 ZZZZ= -428.5593 XXXY= -9.3422 XXXZ= -92.5798 YYYX= -5.7963 YYYZ= -41.6561 ZZZX= -8.0473 ZZZY= 2.5603 XXYY= -844.8740 XXZZ= -896.9805 YYZZ= -207.8172 XXYZ= -28.3519 YYXZ= 4.2573 ZZXY= 12.7354 N-N= 1.292790061140D+03 E-N=-4.494911885166D+03 KE= 8.148784461116D+02 Calling FoFJK, ICntrl= 10002127 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 0.002932183 0.002316466 -0.001743102 2 6 0.008234379 0.001307262 -0.008440902 3 7 0.000786813 0.000379392 0.002795392 4 6 -0.011395687 0.001469111 -0.003129875 5 8 0.012097857 0.000402183 0.001828043 6 6 -0.003393352 0.002320713 -0.000048907 7 1 0.000236864 -0.000852389 -0.000938030 8 6 -0.003187820 -0.004111988 0.000787072 9 1 0.001177526 0.000800646 0.000268368 10 8 0.000904747 0.001753297 0.003066048 11 6 0.003071342 -0.004111510 -0.000983736 12 1 -0.000868954 0.000800717 0.000840808 13 6 -0.010932359 -0.000374615 0.007382771 14 1 -0.001048915 -0.000537127 -0.001071292 15 6 0.013154544 -0.000541844 0.000746605 16 1 0.000356234 -0.000542692 -0.001448738 17 6 -0.001750632 -0.000051157 -0.006191823 18 6 0.001041578 0.001970454 -0.003390076 19 6 0.001657322 0.001656705 0.000642286 20 6 0.000888986 0.000099597 0.003284887 21 6 -0.001081730 -0.001558729 0.001507041 22 6 -0.002559112 -0.002132338 -0.002245334 23 1 -0.001286563 -0.001452165 -0.001215371 24 1 -0.000583071 -0.000986158 0.000828308 25 1 0.000361078 0.000038958 0.001332733 26 1 0.000903747 0.001026712 0.000369788 27 1 0.000481325 0.001440614 -0.001861041 28 8 -0.009505447 0.000305010 0.007708819 29 1 -0.000692882 -0.000835123 -0.000680741 ------------------------------------------------------------------- Cartesian Forces: Max 0.013154544 RMS 0.003664049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012224912 RMS 0.002050811 Search for a local minimum. Step number 1 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00477 0.00885 0.00968 0.01162 0.01176 Eigenvalues --- 0.01275 0.01569 0.01643 0.01919 0.02025 Eigenvalues --- 0.02201 0.02208 0.02211 0.02212 0.02216 Eigenvalues --- 0.02217 0.02220 0.02221 0.02919 0.03150 Eigenvalues --- 0.04202 0.04327 0.04558 0.05063 0.05170 Eigenvalues --- 0.05569 0.06781 0.07638 0.08020 0.08554 Eigenvalues --- 0.11261 0.12201 0.13480 0.15800 0.15913 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16942 0.20678 0.21973 0.22000 0.22000 Eigenvalues --- 0.23490 0.24826 0.24977 0.25000 0.25000 Eigenvalues --- 0.25000 0.26125 0.26937 0.29273 0.29387 Eigenvalues --- 0.30245 0.33151 0.33420 0.34969 0.34975 Eigenvalues --- 0.35338 0.35345 0.35597 0.35613 0.35614 Eigenvalues --- 0.35827 0.35850 0.35952 0.35952 0.40772 Eigenvalues --- 0.41003 0.42787 0.42808 0.43913 0.47074 Eigenvalues --- 0.47091 0.47221 0.47419 0.53239 1.02219 Eigenvalues --- 1.02254 RFO step: Lambda=-1.94936246D-03 EMin= 4.76936055D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03400069 RMS(Int)= 0.00027265 Iteration 2 RMS(Cart)= 0.00044770 RMS(Int)= 0.00003659 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87008 -0.00271 0.00000 -0.00912 -0.00911 2.86097 R2 2.91192 -0.00131 0.00000 -0.00652 -0.00643 2.90549 R3 2.96798 -0.00515 0.00000 -0.01983 -0.01982 2.94816 R4 2.05725 0.00125 0.00000 0.00355 0.00355 2.06080 R5 2.65201 -0.00145 0.00000 -0.00259 -0.00263 2.64938 R6 2.27749 0.01222 0.00000 0.01193 0.01193 2.28943 R7 2.65164 -0.00146 0.00000 -0.00259 -0.00262 2.64902 R8 2.70518 -0.00720 0.00000 -0.01757 -0.01757 2.68761 R9 2.27763 0.01222 0.00000 0.01194 0.01194 2.28957 R10 2.87076 -0.00277 0.00000 -0.00931 -0.00929 2.86147 R11 2.05716 0.00125 0.00000 0.00357 0.00357 2.06072 R12 2.96703 -0.00520 0.00000 -0.02000 -0.01999 2.94704 R13 2.05129 0.00139 0.00000 0.00391 0.00391 2.05520 R14 2.71610 0.00170 0.00000 0.00200 0.00199 2.71809 R15 2.87409 -0.00354 0.00000 -0.01039 -0.01040 2.86369 R16 2.71604 0.00174 0.00000 0.00215 0.00214 2.71818 R17 2.05118 0.00139 0.00000 0.00392 0.00392 2.05509 R18 2.87443 -0.00354 0.00000 -0.01038 -0.01039 2.86404 R19 2.04157 0.00154 0.00000 0.00426 0.00426 2.04582 R20 2.51407 0.01003 0.00000 0.01918 0.01914 2.53321 R21 2.04156 0.00154 0.00000 0.00425 0.00425 2.04581 R22 2.62989 0.00290 0.00000 0.00601 0.00601 2.63590 R23 2.62978 0.00288 0.00000 0.00597 0.00597 2.63575 R24 2.62551 0.00411 0.00000 0.00863 0.00863 2.63415 R25 2.04317 0.00234 0.00000 0.00649 0.00649 2.04966 R26 2.62869 0.00498 0.00000 0.01066 0.01065 2.63935 R27 2.04690 0.00141 0.00000 0.00395 0.00395 2.05085 R28 2.62845 0.00499 0.00000 0.01067 0.01067 2.63911 R29 2.04717 0.00138 0.00000 0.00386 0.00386 2.05103 R30 2.62574 0.00415 0.00000 0.00872 0.00872 2.63446 R31 2.04692 0.00141 0.00000 0.00394 0.00394 2.05086 R32 2.04353 0.00223 0.00000 0.00619 0.00619 2.04972 A1 1.83589 0.00056 0.00000 0.00331 0.00329 1.83918 A2 1.95380 -0.00279 0.00000 -0.02277 -0.02280 1.93099 A3 1.91179 0.00078 0.00000 0.00806 0.00802 1.91981 A4 1.76398 0.00084 0.00000 0.00107 0.00104 1.76503 A5 2.02705 -0.00026 0.00000 0.00383 0.00380 2.03085 A6 1.96479 0.00065 0.00000 0.00441 0.00442 1.96920 A7 1.89373 -0.00149 0.00000 -0.00705 -0.00713 1.88659 A8 2.20358 0.00142 0.00000 0.00615 0.00598 2.20957 A9 2.18587 0.00007 0.00000 0.00078 0.00062 2.18648 A10 1.96603 0.00184 0.00000 0.00744 0.00745 1.97348 A11 2.15742 -0.00085 0.00000 -0.00355 -0.00356 2.15386 A12 2.15914 -0.00100 0.00000 -0.00416 -0.00417 2.15497 A13 2.18602 0.00006 0.00000 0.00075 0.00058 2.18660 A14 1.89411 -0.00144 0.00000 -0.00683 -0.00690 1.88721 A15 2.20305 0.00138 0.00000 0.00596 0.00579 2.20883 A16 1.83497 0.00053 0.00000 0.00317 0.00315 1.83812 A17 2.02801 -0.00026 0.00000 0.00394 0.00391 2.03192 A18 1.76444 0.00089 0.00000 0.00131 0.00129 1.76573 A19 1.91127 0.00082 0.00000 0.00849 0.00845 1.91973 A20 1.95123 -0.00282 0.00000 -0.02350 -0.02353 1.92770 A21 1.96709 0.00062 0.00000 0.00438 0.00438 1.97147 A22 2.01483 0.00074 0.00000 0.00075 0.00074 2.01557 A23 1.75336 -0.00050 0.00000 -0.00006 -0.00003 1.75334 A24 1.85845 -0.00134 0.00000 -0.00955 -0.00954 1.84891 A25 1.94396 -0.00046 0.00000 -0.00379 -0.00381 1.94015 A26 2.07286 -0.00018 0.00000 0.00237 0.00233 2.07519 A27 1.78013 0.00181 0.00000 0.01112 0.01113 1.79126 A28 1.68426 -0.00045 0.00000 -0.00571 -0.00574 1.67852 A29 1.75554 -0.00050 0.00000 0.00029 0.00032 1.75586 A30 2.01555 0.00072 0.00000 0.00067 0.00066 2.01621 A31 1.85536 -0.00133 0.00000 -0.00998 -0.00998 1.84538 A32 1.94363 -0.00045 0.00000 -0.00359 -0.00361 1.94001 A33 1.77969 0.00180 0.00000 0.01110 0.01111 1.79081 A34 2.07390 -0.00017 0.00000 0.00243 0.00238 2.07629 A35 2.18965 0.00086 0.00000 0.00336 0.00335 2.19300 A36 1.84173 -0.00115 0.00000 -0.00378 -0.00380 1.83793 A37 2.24771 0.00028 0.00000 -0.00038 -0.00039 2.24732 A38 1.84179 -0.00115 0.00000 -0.00375 -0.00377 1.83802 A39 2.18972 0.00085 0.00000 0.00328 0.00326 2.19299 A40 2.24769 0.00029 0.00000 -0.00030 -0.00031 2.24738 A41 2.09004 -0.00165 0.00000 -0.00638 -0.00639 2.08365 A42 2.08901 -0.00105 0.00000 -0.00402 -0.00402 2.08498 A43 2.10413 0.00270 0.00000 0.01040 0.01041 2.11454 A44 2.08558 -0.00129 0.00000 -0.00588 -0.00588 2.07970 A45 2.09292 0.00012 0.00000 -0.00031 -0.00031 2.09261 A46 2.10465 0.00117 0.00000 0.00620 0.00620 2.11085 A47 2.09984 -0.00009 0.00000 0.00011 0.00011 2.09994 A48 2.08582 -0.00005 0.00000 -0.00063 -0.00063 2.08520 A49 2.09752 0.00014 0.00000 0.00051 0.00052 2.09803 A50 2.09139 0.00007 0.00000 0.00115 0.00114 2.09254 A51 2.09592 -0.00004 0.00000 -0.00057 -0.00057 2.09535 A52 2.09587 -0.00004 0.00000 -0.00058 -0.00058 2.09529 A53 2.09913 -0.00006 0.00000 0.00024 0.00023 2.09937 A54 2.09775 0.00013 0.00000 0.00047 0.00047 2.09822 A55 2.08631 -0.00006 0.00000 -0.00071 -0.00071 2.08560 A56 2.08626 -0.00133 0.00000 -0.00603 -0.00603 2.08023 A57 2.09330 0.00016 0.00000 -0.00007 -0.00007 2.09323 A58 2.10355 0.00117 0.00000 0.00612 0.00612 2.10967 D1 0.00548 0.00012 0.00000 0.01188 0.01182 0.01730 D2 -3.14032 -0.00025 0.00000 -0.01796 -0.01803 3.12483 D3 -1.89512 0.00004 0.00000 0.01860 0.01855 -1.87657 D4 1.24227 -0.00034 0.00000 -0.01123 -0.01130 1.23096 D5 2.19594 0.00062 0.00000 0.02333 0.02335 2.21929 D6 -0.94986 0.00025 0.00000 -0.00650 -0.00651 -0.95637 D7 -0.00845 -0.00003 0.00000 -0.00143 -0.00143 -0.00988 D8 2.10758 0.00125 0.00000 0.01415 0.01418 2.12176 D9 -2.04046 0.00251 0.00000 0.02264 0.02269 -2.01777 D10 2.02652 -0.00254 0.00000 -0.02477 -0.02482 2.00170 D11 -2.14064 -0.00126 0.00000 -0.00919 -0.00921 -2.14985 D12 -0.00550 -0.00000 0.00000 -0.00070 -0.00070 -0.00620 D13 -2.12523 -0.00128 0.00000 -0.01649 -0.01653 -2.14176 D14 -0.00920 0.00000 0.00000 -0.00092 -0.00092 -0.01012 D15 2.12595 0.00126 0.00000 0.00758 0.00759 2.13354 D16 1.32360 -0.00002 0.00000 -0.00609 -0.00605 1.31755 D17 -0.77028 0.00050 0.00000 -0.00225 -0.00221 -0.77249 D18 -3.11075 0.00138 0.00000 0.00321 0.00325 -3.10749 D19 -0.62259 -0.00006 0.00000 -0.00200 -0.00201 -0.62460 D20 -2.71647 0.00046 0.00000 0.00184 0.00184 -2.71463 D21 1.22625 0.00134 0.00000 0.00730 0.00730 1.23355 D22 -2.79687 -0.00063 0.00000 -0.00960 -0.00961 -2.80647 D23 1.39244 -0.00011 0.00000 -0.00577 -0.00576 1.38667 D24 -0.94803 0.00077 0.00000 -0.00031 -0.00030 -0.94833 D25 0.00003 -0.00019 0.00000 -0.01910 -0.01910 -0.01907 D26 3.10579 -0.00039 0.00000 -0.02696 -0.02693 3.07886 D27 -3.13741 0.00017 0.00000 0.01034 0.01025 -3.12716 D28 -0.03165 -0.00003 0.00000 0.00248 0.00241 -0.02924 D29 3.13167 -0.00017 0.00000 -0.01110 -0.01101 3.12067 D30 -0.00570 0.00018 0.00000 0.01818 0.01818 0.01248 D31 0.02596 0.00003 0.00000 -0.00324 -0.00318 0.02278 D32 -3.11142 0.00038 0.00000 0.02604 0.02601 -3.08541 D33 -2.21021 -0.00000 0.00000 -0.00170 -0.00174 -2.21195 D34 0.92919 -0.00002 0.00000 -0.00287 -0.00290 0.92628 D35 0.89162 -0.00017 0.00000 -0.01018 -0.01015 0.88147 D36 -2.25216 -0.00019 0.00000 -0.01136 -0.01131 -2.26348 D37 0.00877 -0.00010 0.00000 -0.00956 -0.00951 -0.00074 D38 -2.18198 -0.00060 0.00000 -0.02129 -0.02132 -2.20330 D39 1.90833 0.00002 0.00000 -0.01633 -0.01628 1.89205 D40 -3.12855 0.00027 0.00000 0.02010 0.02017 -3.10839 D41 0.96388 -0.00023 0.00000 0.00836 0.00836 0.97224 D42 -1.22899 0.00038 0.00000 0.01333 0.01340 -1.21559 D43 2.72448 -0.00048 0.00000 -0.00108 -0.00108 2.72341 D44 0.63197 0.00005 0.00000 0.00318 0.00319 0.63517 D45 -1.21741 -0.00135 0.00000 -0.00615 -0.00615 -1.22356 D46 0.78005 -0.00050 0.00000 0.00328 0.00324 0.78329 D47 -1.31245 0.00003 0.00000 0.00754 0.00751 -1.30495 D48 3.12135 -0.00137 0.00000 -0.00179 -0.00184 3.11951 D49 -1.38176 0.00011 0.00000 0.00683 0.00683 -1.37493 D50 2.80892 0.00064 0.00000 0.01109 0.01110 2.82002 D51 0.95954 -0.00076 0.00000 0.00176 0.00176 0.96129 D52 -1.04684 0.00061 0.00000 -0.00042 -0.00042 -1.04726 D53 3.09344 0.00025 0.00000 0.00053 0.00051 3.09395 D54 0.86468 -0.00046 0.00000 -0.00752 -0.00751 0.85717 D55 1.27720 -0.00001 0.00000 0.00372 0.00368 1.28089 D56 -1.77549 0.00017 0.00000 0.01242 0.01241 -1.76308 D57 -2.69628 -0.00045 0.00000 -0.00272 -0.00276 -2.69903 D58 0.53422 -0.00027 0.00000 0.00598 0.00597 0.54019 D59 -0.55290 0.00028 0.00000 0.00260 0.00261 -0.55029 D60 2.67759 0.00046 0.00000 0.01131 0.01134 2.68893 D61 1.04357 -0.00060 0.00000 0.00007 0.00007 1.04364 D62 -3.09474 -0.00026 0.00000 -0.00069 -0.00068 -3.09542 D63 -0.86519 0.00047 0.00000 0.00752 0.00751 -0.85768 D64 1.77475 -0.00018 0.00000 -0.01276 -0.01274 1.76201 D65 -1.27662 -0.00000 0.00000 -0.00399 -0.00396 -1.28057 D66 -2.67704 -0.00047 0.00000 -0.01143 -0.01146 -2.68850 D67 0.55477 -0.00030 0.00000 -0.00267 -0.00268 0.55210 D68 -0.53382 0.00027 0.00000 -0.00582 -0.00580 -0.53962 D69 2.69800 0.00045 0.00000 0.00295 0.00298 2.70098 D70 -0.00110 0.00000 0.00000 0.00002 0.00002 -0.00108 D71 3.04759 -0.00015 0.00000 -0.00884 -0.00884 3.03875 D72 -3.04841 0.00015 0.00000 0.00893 0.00892 -3.03948 D73 0.00028 -0.00000 0.00000 0.00007 0.00007 0.00035 D74 -3.13921 0.00000 0.00000 0.00003 0.00003 -3.13918 D75 -0.00608 0.00006 0.00000 0.00246 0.00246 -0.00362 D76 0.00459 0.00003 0.00000 0.00123 0.00123 0.00582 D77 3.13772 0.00009 0.00000 0.00367 0.00366 3.14139 D78 -3.13762 0.00004 0.00000 0.00173 0.00173 -3.13589 D79 -0.00875 0.00009 0.00000 0.00351 0.00351 -0.00523 D80 0.00176 0.00001 0.00000 0.00052 0.00052 0.00228 D81 3.13064 0.00006 0.00000 0.00231 0.00231 3.13294 D82 -0.00676 -0.00004 0.00000 -0.00181 -0.00181 -0.00857 D83 3.13774 0.00001 0.00000 0.00025 0.00025 3.13800 D84 -3.13983 -0.00010 0.00000 -0.00423 -0.00424 3.13912 D85 0.00467 -0.00005 0.00000 -0.00217 -0.00217 0.00250 D86 0.00258 0.00002 0.00000 0.00067 0.00068 0.00325 D87 -3.13825 0.00002 0.00000 0.00087 0.00088 -3.13737 D88 3.14124 -0.00003 0.00000 -0.00141 -0.00141 3.13983 D89 0.00042 -0.00003 0.00000 -0.00121 -0.00121 -0.00079 D90 0.00385 0.00003 0.00000 0.00113 0.00113 0.00498 D91 -3.13891 -0.00002 0.00000 -0.00084 -0.00084 -3.13974 D92 -3.13851 0.00002 0.00000 0.00093 0.00093 -3.13758 D93 0.00192 -0.00002 0.00000 -0.00104 -0.00104 0.00088 D94 -0.00599 -0.00004 0.00000 -0.00170 -0.00170 -0.00770 D95 -3.13479 -0.00008 0.00000 -0.00345 -0.00346 -3.13825 D96 3.13676 0.00001 0.00000 0.00025 0.00025 3.13701 D97 0.00796 -0.00003 0.00000 -0.00150 -0.00150 0.00645 Item Value Threshold Converged? Maximum Force 0.012225 0.000450 NO RMS Force 0.002051 0.000300 NO Maximum Displacement 0.138905 0.001800 NO RMS Displacement 0.034152 0.001200 NO Predicted change in Energy=-9.892176D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002087 -0.022985 -0.008167 2 6 0 -0.004330 -0.040624 1.505675 3 7 0 1.326397 -0.031235 1.946878 4 6 0 2.253723 -0.033517 0.895637 5 8 0 3.458096 -0.006082 1.024777 6 6 0 1.486250 -0.027796 -0.409672 7 1 0 1.815823 -0.854698 -1.039573 8 6 0 1.614015 1.359358 -1.110768 9 1 0 2.615542 1.782820 -1.131266 10 8 0 0.733421 2.148107 -0.291449 11 6 0 -0.450228 1.370739 -0.543757 12 1 0 -1.316875 1.803794 -0.049734 13 6 0 -0.450834 1.249983 -2.054521 14 1 0 -1.325032 1.099438 -2.675118 15 6 0 0.841835 1.241879 -2.409374 16 1 0 1.274907 1.083437 -3.388843 17 6 0 1.696087 0.031319 3.318787 18 6 0 2.584545 1.019036 3.743851 19 6 0 2.945913 1.074208 5.088996 20 6 0 2.415766 0.157470 5.999632 21 6 0 1.522228 -0.822053 5.560886 22 6 0 1.161291 -0.892844 4.216187 23 1 0 0.465791 -1.647715 3.865540 24 1 0 1.105763 -1.535963 6.264229 25 1 0 2.697047 0.206788 7.046749 26 1 0 3.639425 1.838513 5.424666 27 1 0 2.988282 1.727256 3.028414 28 8 0 -0.979758 -0.026465 2.224077 29 1 0 -0.606339 -0.841996 -0.393248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513959 0.000000 3 N 2.361370 1.401992 0.000000 4 C 2.426281 2.339017 1.401801 0.000000 5 O 3.607112 3.495833 2.322723 1.211587 0.000000 6 C 1.537521 2.427045 2.361968 1.514225 2.438501 7 H 2.246149 3.233259 3.136323 2.147355 2.771056 8 C 2.392679 3.380053 3.371301 2.524874 3.134583 9 H 3.369337 4.140306 3.798377 2.745602 2.925507 10 O 2.308406 2.926512 3.179821 2.912040 3.714409 11 C 1.560100 2.528031 3.365292 3.369738 4.430680 12 H 2.253555 2.746625 3.786909 4.125362 5.218292 13 C 2.452173 3.813139 4.561937 4.203027 5.132203 14 H 3.183348 4.530235 5.447142 5.180865 6.147334 15 C 2.840925 4.205760 4.564270 3.813550 4.493954 16 H 3.777990 5.182303 5.451153 4.534582 5.043154 17 C 3.733793 2.486758 1.422223 2.487332 2.892846 18 C 4.672531 3.582539 2.432102 3.054446 3.034357 19 C 5.987572 4.773570 3.703746 4.392089 4.236417 20 C 6.477041 5.108009 4.200851 5.110138 5.085507 21 C 5.827837 4.402924 3.704698 4.787632 4.998967 22 C 4.466047 3.071128 2.432980 3.599709 4.030727 23 H 4.226154 2.893565 2.652341 3.823959 4.440584 24 H 6.546003 5.110008 4.577380 5.691831 5.943557 25 H 7.555623 6.169453 5.286210 6.171747 6.073603 26 H 6.797874 5.671560 4.576141 5.092817 4.774352 27 H 4.604512 3.794714 2.650259 2.861580 2.690678 28 O 2.438636 1.211512 2.322760 3.495740 4.597095 29 H 1.090526 2.147213 3.141495 3.239570 4.385108 6 7 8 9 10 6 C 0.000000 7 H 1.090487 0.000000 8 C 1.559505 2.224374 0.000000 9 H 2.252627 2.757619 1.087565 0.000000 10 O 2.305490 3.278433 1.438351 2.093109 0.000000 11 C 2.392452 3.214559 2.140730 3.148638 1.438396 12 H 3.367758 4.226247 3.148560 4.078487 2.093010 13 C 2.844389 3.255386 2.272935 3.246379 2.305973 14 H 3.782356 4.044580 3.339573 4.287028 3.319460 15 C 2.454823 2.687126 1.515402 2.252158 2.306212 16 H 3.186686 3.093223 2.319645 2.717185 3.319726 17 C 3.734827 4.449120 4.625082 4.869921 4.294336 18 C 4.421975 5.194513 4.962366 4.934683 4.580951 19 C 5.794857 6.523583 6.347624 6.269205 5.915874 20 C 6.479005 7.136864 7.255696 7.316515 6.809598 21 C 6.023263 6.607066 7.019824 7.263993 6.610135 22 C 4.717253 5.296497 5.801191 6.153802 5.454286 23 H 4.684326 5.148941 5.926596 6.431024 5.635641 24 H 6.852758 7.369792 7.939256 8.245430 7.529139 25 H 7.557729 8.203165 8.309419 8.328892 7.840516 26 H 6.492979 7.236388 6.858846 6.635638 6.419866 27 H 4.142070 4.958797 4.376846 4.176717 4.035220 28 O 3.608023 4.376375 4.446274 5.240040 3.740537 29 H 2.245466 2.506944 3.207922 4.220763 3.278114 11 12 13 14 15 11 C 0.000000 12 H 1.087508 0.000000 13 C 1.515583 2.252977 0.000000 14 H 2.319825 2.718240 1.082602 0.000000 15 C 2.273007 3.247103 1.340515 2.187744 0.000000 16 H 3.339633 4.287878 2.187769 2.696172 1.082596 17 C 4.617354 4.854538 5.913278 6.796686 5.916675 18 C 5.264705 5.498019 6.548893 7.516278 6.399132 19 C 6.584041 6.716413 7.911930 8.861325 7.789789 20 C 7.245818 7.296425 8.618606 9.493796 8.623491 21 C 6.779792 6.814296 8.135154 8.923608 8.261222 22 C 5.511612 5.622388 6.820003 7.592172 6.968297 23 H 5.421444 5.515449 6.654621 7.316700 6.918505 24 H 7.564304 7.542498 8.909888 9.631512 9.111392 25 H 8.299150 8.307952 9.686616 10.558818 9.691826 26 H 7.250251 7.384794 8.544872 9.528829 8.339945 27 H 4.971001 5.292941 6.155611 7.178378 5.866206 28 O 3.145391 2.938318 4.496164 5.038748 5.137681 29 H 2.223335 2.760990 2.675890 3.081009 3.241065 16 17 18 19 20 16 H 0.000000 17 C 6.802694 0.000000 18 C 7.252216 1.394856 0.000000 19 C 8.640955 2.404854 1.393931 0.000000 20 C 9.502760 2.778630 2.420605 1.396683 0.000000 21 C 9.153671 2.405301 2.796380 2.417719 1.396558 22 C 7.858440 1.394779 2.429823 2.795705 2.420237 23 H 7.793583 2.152143 3.408150 3.880298 3.408144 24 H 10.003583 3.388286 3.881639 3.402987 2.157275 25 H 10.568471 3.863989 3.403165 2.155725 1.085359 26 H 9.156366 3.387808 2.146964 1.085264 2.157275 27 H 6.673181 2.151811 1.084634 2.162005 3.408833 28 O 6.149818 2.891690 4.013358 4.982984 5.081164 29 H 4.027402 4.454554 5.546240 6.807740 7.141496 21 22 23 24 25 21 C 0.000000 22 C 1.394095 0.000000 23 H 2.161475 1.084667 0.000000 24 H 1.085267 2.147362 2.485108 0.000000 25 H 2.155575 3.402913 4.305552 2.486304 0.000000 26 H 3.402895 3.880965 4.965543 4.302488 2.486314 27 H 3.880941 3.407877 4.295832 4.966184 4.306235 28 O 4.245843 3.050115 2.722584 4.790700 6.068893 29 H 6.323204 4.937002 4.464966 6.909044 8.207671 26 27 28 29 26 H 0.000000 27 H 2.485637 0.000000 28 O 5.921045 4.412237 0.000000 29 H 7.685036 5.588392 2.766753 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.729421 0.955144 -0.519793 2 6 0 0.282789 1.271614 -0.204879 3 7 0 -0.468353 0.101849 -0.386588 4 6 0 0.304013 -0.985494 -0.818077 5 8 0 -0.114781 -2.103696 -1.023457 6 6 0 1.742348 -0.526041 -0.931977 7 1 0 2.127334 -0.749313 -1.927515 8 6 0 2.605273 -1.149242 0.207777 9 1 0 2.444208 -2.209194 0.390415 10 8 0 2.170472 -0.357512 1.327137 11 6 0 2.579864 0.911371 0.787395 12 1 0 2.394385 1.716768 1.494223 13 6 0 4.002824 0.638163 0.342945 14 1 0 4.788612 1.377368 0.252727 15 6 0 4.018366 -0.651934 -0.020906 16 1 0 4.819930 -1.217478 -0.478802 17 6 0 -1.860115 0.013667 -0.107408 18 6 0 -2.326756 -0.996334 0.733881 19 6 0 -3.692090 -1.080146 1.001989 20 6 0 -4.578437 -0.157091 0.442451 21 6 0 -4.096136 0.852809 -0.392930 22 6 0 -2.733872 0.940368 -0.675899 23 1 0 -2.348509 1.722627 -1.320933 24 1 0 -4.779927 1.573875 -0.829160 25 1 0 -5.640230 -0.223969 0.657225 26 1 0 -4.061126 -1.866009 1.653164 27 1 0 -1.629172 -1.706344 1.164802 28 8 0 -0.157884 2.334045 0.175660 29 1 0 2.115554 1.664921 -1.252163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1595738 0.2834483 0.2559574 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1296.9786020843 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.37D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 8.96D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306970.kestrel.chem.wisc.edu/Gau-67332.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 -0.002602 0.000994 -0.000311 Ang= -0.32 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. SCF Done: E(RHF) = -815.809213643 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0012 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.17329450D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 19933201531 words. Actual scratch disk usage= 15780065403 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1302873852D+00 E2= -0.3816719481D+00 alpha-beta T2 = 0.6652287857D+00 E2= -0.2063565953D+01 beta-beta T2 = 0.1302873852D+00 E2= -0.3816719481D+00 ANorm= 0.1387733244D+01 E2 = -0.2826909849D+01 EUMP2 = -0.81863612349194D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.71D-03 Max=5.76D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.50D-04 Max=1.54D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.01D-04 Max=5.29D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.28D-04 Max=2.83D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.30D-05 Max=9.79D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.98D-05 Max=7.17D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.25D-06 Max=3.79D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.64D-06 Max=1.28D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.11D-06 Max=6.58D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.14D-07 Max=1.47D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.31D-07 Max=3.84D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.73D-08 Max=8.64D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.29D-08 Max=1.71D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.23D-09 Max=1.33D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.83D-09 Max=3.02D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.74D-10 Max=1.25D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.94D-10 Max=5.22D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.91D-11 Max=2.68D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.06D-11 Max=7.35D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 0.000181843 -0.002172746 0.000128507 2 6 0.003174825 0.002416087 -0.002473777 3 7 0.000476994 -0.001294084 0.001454735 4 6 -0.004075545 0.002531409 -0.000513798 5 8 0.002263411 -0.000773151 0.000425321 6 6 -0.000072717 -0.002172902 0.000074846 7 1 -0.000235145 0.000171801 -0.000205087 8 6 0.000246868 -0.000660212 -0.000857384 9 1 0.000006716 0.000017636 0.000084448 10 8 -0.000033764 0.001333066 -0.000117524 11 6 -0.000667415 -0.000621498 -0.000569363 12 1 0.000052231 0.000030564 0.000085723 13 6 -0.001500973 0.000963999 0.001085246 14 1 0.000269157 -0.000193631 -0.000150759 15 6 0.001874278 0.000945866 0.000153547 16 1 -0.000308444 -0.000189769 0.000008418 17 6 -0.000242548 0.000005197 -0.000488929 18 6 0.000384783 0.000261758 0.000331053 19 6 -0.000192359 -0.000147305 0.000050348 20 6 -0.000092516 -0.000032459 -0.000317074 21 6 0.000162435 0.000180237 -0.000019437 22 6 -0.000082746 -0.000056379 0.000490653 23 1 0.000230229 0.000213773 -0.000104507 24 1 0.000074032 0.000099452 0.000089873 25 1 -0.000022910 -0.000013701 -0.000097527 26 1 -0.000021183 -0.000086624 0.000122889 27 1 -0.000271699 -0.000225297 0.000078961 28 8 -0.001661952 -0.000720952 0.001556014 29 1 0.000084115 0.000189868 -0.000305419 ------------------------------------------------------------------- Cartesian Forces: Max 0.004075545 RMS 0.000990552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002277754 RMS 0.000385038 Search for a local minimum. Step number 2 out of a maximum of 174 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= -9.79D-04 DEPred=-9.89D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 5.0454D-01 3.5781D-01 Trust test= 9.90D-01 RLast= 1.19D-01 DXMaxT set to 3.58D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00477 0.00926 0.00967 0.01157 0.01212 Eigenvalues --- 0.01279 0.01561 0.01647 0.01922 0.02033 Eigenvalues --- 0.02201 0.02208 0.02210 0.02212 0.02216 Eigenvalues --- 0.02217 0.02220 0.02221 0.02941 0.03177 Eigenvalues --- 0.04216 0.04314 0.04577 0.05029 0.05070 Eigenvalues --- 0.05581 0.06795 0.07588 0.07683 0.08677 Eigenvalues --- 0.11202 0.12151 0.14083 0.15757 0.15859 Eigenvalues --- 0.15970 0.15999 0.16000 0.16000 0.16011 Eigenvalues --- 0.16778 0.21008 0.21896 0.22000 0.22005 Eigenvalues --- 0.23507 0.24339 0.24957 0.24979 0.24983 Eigenvalues --- 0.24999 0.26949 0.27616 0.29169 0.29278 Eigenvalues --- 0.30275 0.33145 0.33401 0.34972 0.34995 Eigenvalues --- 0.35338 0.35345 0.35601 0.35613 0.35625 Eigenvalues --- 0.35837 0.35917 0.35952 0.36123 0.40832 Eigenvalues --- 0.40965 0.42855 0.42991 0.43926 0.47071 Eigenvalues --- 0.47215 0.47276 0.47637 0.51607 0.97311 Eigenvalues --- 1.02237 RFO step: Lambda=-2.41382180D-04 EMin= 4.76944652D-03 Quartic linear search produced a step of 0.00192. Iteration 1 RMS(Cart)= 0.00545325 RMS(Int)= 0.00008891 Iteration 2 RMS(Cart)= 0.00011143 RMS(Int)= 0.00006010 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86097 0.00004 -0.00002 -0.00075 -0.00078 2.86019 R2 2.90549 -0.00082 -0.00001 -0.00340 -0.00341 2.90209 R3 2.94816 0.00085 -0.00004 0.00060 0.00057 2.94873 R4 2.06080 -0.00008 0.00001 0.00022 0.00022 2.06102 R5 2.64938 -0.00034 -0.00001 -0.00174 -0.00175 2.64763 R6 2.28943 0.00225 0.00002 0.00373 0.00375 2.29318 R7 2.64902 -0.00025 -0.00001 -0.00153 -0.00152 2.64750 R8 2.68761 0.00012 -0.00003 -0.00194 -0.00197 2.68564 R9 2.28957 0.00228 0.00002 0.00375 0.00378 2.29334 R10 2.86147 0.00008 -0.00002 -0.00060 -0.00060 2.86087 R11 2.06072 -0.00008 0.00001 0.00022 0.00022 2.06094 R12 2.94704 0.00082 -0.00004 0.00040 0.00036 2.94740 R13 2.05520 0.00001 0.00001 0.00053 0.00054 2.05574 R14 2.71809 0.00056 0.00000 0.00214 0.00215 2.72024 R15 2.86369 -0.00065 -0.00002 -0.00345 -0.00347 2.86022 R16 2.71818 0.00054 0.00000 0.00216 0.00217 2.72034 R17 2.05509 0.00001 0.00001 0.00053 0.00053 2.05562 R18 2.86404 -0.00062 -0.00002 -0.00345 -0.00348 2.86056 R19 2.04582 -0.00010 0.00001 0.00025 0.00026 2.04608 R20 2.53321 0.00136 0.00004 0.00468 0.00470 2.53790 R21 2.04581 -0.00010 0.00001 0.00025 0.00026 2.04607 R22 2.63590 0.00018 0.00001 0.00121 0.00122 2.63712 R23 2.63575 0.00008 0.00001 0.00097 0.00098 2.63673 R24 2.63415 -0.00010 0.00002 0.00088 0.00090 2.63505 R25 2.04966 -0.00030 0.00001 -0.00001 -0.00000 2.04966 R26 2.63935 -0.00041 0.00002 0.00043 0.00045 2.63980 R27 2.05085 -0.00004 0.00001 0.00040 0.00041 2.05126 R28 2.63911 -0.00044 0.00002 0.00036 0.00038 2.63949 R29 2.05103 -0.00010 0.00001 0.00021 0.00022 2.05125 R30 2.63446 -0.00009 0.00002 0.00092 0.00094 2.63540 R31 2.05086 -0.00004 0.00001 0.00040 0.00041 2.05127 R32 2.04972 -0.00026 0.00001 0.00005 0.00007 2.04979 A1 1.83918 -0.00022 0.00001 -0.00079 -0.00076 1.83842 A2 1.93099 -0.00045 -0.00004 -0.00875 -0.00881 1.92218 A3 1.91981 0.00048 0.00002 0.00590 0.00591 1.92572 A4 1.76503 0.00019 0.00000 0.00053 0.00053 1.76556 A5 2.03085 -0.00014 0.00001 0.00064 0.00063 2.03148 A6 1.96920 0.00006 0.00001 0.00121 0.00123 1.97043 A7 1.88659 0.00080 -0.00001 0.00331 0.00311 1.88970 A8 2.20957 -0.00008 0.00001 0.00058 0.00027 2.20984 A9 2.18648 -0.00071 0.00000 -0.00255 -0.00287 2.18361 A10 1.97348 -0.00110 0.00001 -0.00436 -0.00426 1.96922 A11 2.15386 0.00037 -0.00001 0.00131 0.00124 2.15510 A12 2.15497 0.00072 -0.00001 0.00264 0.00257 2.15753 A13 2.18660 -0.00060 0.00000 -0.00209 -0.00249 2.18411 A14 1.88721 0.00078 -0.00001 0.00337 0.00313 1.89034 A15 2.20883 -0.00017 0.00001 0.00022 -0.00018 2.20866 A16 1.83812 -0.00026 0.00001 -0.00116 -0.00113 1.83699 A17 2.03192 -0.00014 0.00001 0.00068 0.00068 2.03260 A18 1.76573 0.00022 0.00000 0.00063 0.00062 1.76634 A19 1.91973 0.00051 0.00002 0.00626 0.00626 1.92599 A20 1.92770 -0.00046 -0.00005 -0.00927 -0.00934 1.91836 A21 1.97147 0.00005 0.00001 0.00150 0.00152 1.97299 A22 2.01557 -0.00004 0.00000 -0.00102 -0.00104 2.01454 A23 1.75334 -0.00013 -0.00000 0.00113 0.00114 1.75447 A24 1.84891 0.00050 -0.00002 0.00392 0.00392 1.85283 A25 1.94015 -0.00001 -0.00001 -0.00166 -0.00166 1.93848 A26 2.07519 -0.00011 0.00000 -0.00008 -0.00008 2.07511 A27 1.79126 -0.00023 0.00002 -0.00224 -0.00222 1.78904 A28 1.67852 -0.00008 -0.00001 -0.00168 -0.00171 1.67681 A29 1.75586 -0.00013 0.00000 0.00173 0.00173 1.75759 A30 2.01621 -0.00004 0.00000 -0.00085 -0.00086 2.01535 A31 1.84538 0.00049 -0.00002 0.00328 0.00327 1.84865 A32 1.94001 -0.00001 -0.00001 -0.00170 -0.00170 1.93831 A33 1.79081 -0.00024 0.00002 -0.00242 -0.00240 1.78841 A34 2.07629 -0.00010 0.00000 0.00006 0.00006 2.07634 A35 2.19300 0.00032 0.00001 0.00196 0.00195 2.19495 A36 1.83793 -0.00005 -0.00001 -0.00051 -0.00052 1.83741 A37 2.24732 -0.00029 -0.00000 -0.00231 -0.00233 2.24500 A38 1.83802 -0.00007 -0.00001 -0.00047 -0.00048 1.83754 A39 2.19299 0.00033 0.00001 0.00196 0.00195 2.19494 A40 2.24738 -0.00028 -0.00000 -0.00227 -0.00228 2.24510 A41 2.08365 0.00009 -0.00001 -0.00053 -0.00054 2.08311 A42 2.08498 0.00023 -0.00001 0.00030 0.00030 2.08528 A43 2.11454 -0.00032 0.00002 0.00022 0.00024 2.11478 A44 2.07970 0.00007 -0.00001 -0.00033 -0.00034 2.07936 A45 2.09261 -0.00022 -0.00000 -0.00142 -0.00142 2.09119 A46 2.11085 0.00015 0.00001 0.00176 0.00177 2.11262 A47 2.09994 0.00002 0.00000 -0.00002 -0.00002 2.09992 A48 2.08520 0.00014 -0.00000 0.00088 0.00088 2.08607 A49 2.09803 -0.00016 0.00000 -0.00086 -0.00086 2.09718 A50 2.09254 0.00012 0.00000 0.00044 0.00044 2.09298 A51 2.09535 -0.00005 -0.00000 -0.00019 -0.00019 2.09517 A52 2.09529 -0.00007 -0.00000 -0.00025 -0.00025 2.09504 A53 2.09937 0.00001 0.00000 -0.00007 -0.00007 2.09929 A54 2.09822 -0.00016 0.00000 -0.00084 -0.00083 2.09738 A55 2.08560 0.00015 -0.00000 0.00091 0.00091 2.08651 A56 2.08023 0.00010 -0.00001 -0.00023 -0.00024 2.07999 A57 2.09323 -0.00025 -0.00000 -0.00150 -0.00150 2.09172 A58 2.10967 0.00015 0.00001 0.00175 0.00176 2.11143 D1 0.01730 -0.00014 0.00002 -0.01140 -0.01139 0.00591 D2 3.12483 0.00029 -0.00003 0.03089 0.03088 -3.12748 D3 -1.87657 -0.00006 0.00004 -0.00798 -0.00799 -1.88456 D4 1.23096 0.00037 -0.00002 0.03430 0.03428 1.26524 D5 2.21929 -0.00016 0.00004 -0.00755 -0.00751 2.21178 D6 -0.95637 0.00027 -0.00001 0.03474 0.03476 -0.92161 D7 -0.00988 -0.00001 -0.00000 -0.00218 -0.00218 -0.01207 D8 2.12176 0.00035 0.00003 0.00541 0.00545 2.12721 D9 -2.01777 0.00049 0.00004 0.00811 0.00816 -2.00961 D10 2.00170 -0.00051 -0.00005 -0.01181 -0.01187 1.98983 D11 -2.14985 -0.00014 -0.00002 -0.00422 -0.00424 -2.15409 D12 -0.00620 -0.00000 -0.00000 -0.00152 -0.00152 -0.00772 D13 -2.14176 -0.00037 -0.00003 -0.00957 -0.00961 -2.15137 D14 -0.01012 -0.00001 -0.00000 -0.00198 -0.00198 -0.01209 D15 2.13354 0.00013 0.00001 0.00072 0.00074 2.13427 D16 1.31755 -0.00032 -0.00001 -0.00226 -0.00224 1.31531 D17 -0.77249 -0.00021 -0.00000 -0.00092 -0.00090 -0.77339 D18 -3.10749 -0.00049 0.00001 -0.00334 -0.00330 -3.11080 D19 -0.62460 -0.00000 -0.00000 0.00150 0.00149 -0.62310 D20 -2.71463 0.00011 0.00000 0.00284 0.00283 -2.71180 D21 1.23355 -0.00017 0.00001 0.00042 0.00043 1.23398 D22 -2.80647 0.00001 -0.00002 -0.00026 -0.00028 -2.80675 D23 1.38667 0.00013 -0.00001 0.00107 0.00106 1.38774 D24 -0.94833 -0.00016 -0.00000 -0.00135 -0.00134 -0.94967 D25 -0.01907 0.00028 -0.00004 0.02249 0.02241 0.00334 D26 3.07886 0.00013 -0.00005 0.01241 0.01234 3.09119 D27 -3.12716 -0.00016 0.00002 -0.01917 -0.01914 3.13689 D28 -0.02924 -0.00031 0.00000 -0.02925 -0.02921 -0.05845 D29 3.12067 0.00020 -0.00002 0.02270 0.02267 -3.13984 D30 0.01248 -0.00029 0.00003 -0.02396 -0.02389 -0.01141 D31 0.02278 0.00036 -0.00001 0.03283 0.03280 0.05558 D32 -3.08541 -0.00013 0.00005 -0.01384 -0.01376 -3.09917 D33 -2.21195 0.00018 -0.00000 0.00978 0.00978 -2.20217 D34 0.92628 0.00013 -0.00001 0.00730 0.00730 0.93358 D35 0.88147 -0.00003 -0.00002 -0.00151 -0.00154 0.87993 D36 -2.26348 -0.00008 -0.00002 -0.00400 -0.00402 -2.26750 D37 -0.00074 0.00017 -0.00002 0.01510 0.01510 0.01436 D38 -2.20330 0.00021 -0.00004 0.01123 0.01120 -2.19210 D39 1.89205 0.00010 -0.00003 0.01143 0.01144 1.90349 D40 -3.10839 -0.00032 0.00004 -0.03226 -0.03224 -3.14062 D41 0.97224 -0.00028 0.00002 -0.03613 -0.03614 0.93610 D42 -1.21559 -0.00038 0.00003 -0.03594 -0.03590 -1.25149 D43 2.72341 -0.00012 -0.00000 -0.00066 -0.00065 2.72276 D44 0.63517 0.00000 0.00001 0.00111 0.00112 0.63629 D45 -1.22356 0.00015 -0.00001 0.00203 0.00202 -1.22154 D46 0.78329 0.00023 0.00001 0.00365 0.00363 0.78692 D47 -1.30495 0.00035 0.00001 0.00542 0.00540 -1.29955 D48 3.11951 0.00051 -0.00000 0.00634 0.00630 3.12581 D49 -1.37493 -0.00012 0.00001 0.00139 0.00140 -1.37352 D50 2.82002 0.00000 0.00002 0.00315 0.00317 2.82319 D51 0.96129 0.00015 0.00000 0.00408 0.00407 0.96537 D52 -1.04726 0.00014 -0.00000 0.00183 0.00182 -1.04544 D53 3.09395 0.00027 0.00000 0.00315 0.00315 3.09710 D54 0.85717 0.00056 -0.00001 0.00572 0.00570 0.86287 D55 1.28089 -0.00038 0.00001 -0.00146 -0.00145 1.27943 D56 -1.76308 -0.00011 0.00002 0.00653 0.00657 -1.75651 D57 -2.69903 -0.00004 -0.00001 0.00091 0.00090 -2.69813 D58 0.54019 0.00023 0.00001 0.00891 0.00892 0.54911 D59 -0.55029 -0.00031 0.00001 -0.00310 -0.00310 -0.55339 D60 2.68893 -0.00004 0.00002 0.00489 0.00492 2.69385 D61 1.04364 -0.00013 0.00000 -0.00273 -0.00272 1.04092 D62 -3.09542 -0.00026 -0.00000 -0.00352 -0.00352 -3.09894 D63 -0.85768 -0.00055 0.00001 -0.00606 -0.00605 -0.86373 D64 1.76201 0.00011 -0.00002 -0.00670 -0.00674 1.75528 D65 -1.28057 0.00038 -0.00001 0.00212 0.00211 -1.27846 D66 -2.68850 0.00004 -0.00002 -0.00467 -0.00470 -2.69321 D67 0.55210 0.00031 -0.00001 0.00415 0.00415 0.55624 D68 -0.53962 -0.00023 -0.00001 -0.00880 -0.00881 -0.54843 D69 2.70098 0.00004 0.00001 0.00003 0.00004 2.70102 D70 -0.00108 0.00000 0.00000 -0.00062 -0.00062 -0.00170 D71 3.03875 -0.00024 -0.00002 -0.00863 -0.00863 3.03012 D72 -3.03948 0.00024 0.00002 0.00824 0.00824 -3.03124 D73 0.00035 -0.00000 0.00000 0.00023 0.00023 0.00058 D74 -3.13918 -0.00004 0.00000 -0.00194 -0.00194 -3.14112 D75 -0.00362 0.00001 0.00000 0.00052 0.00052 -0.00310 D76 0.00582 0.00001 0.00000 0.00059 0.00059 0.00642 D77 3.14139 0.00006 0.00001 0.00305 0.00305 -3.13875 D78 -3.13589 0.00003 0.00000 0.00171 0.00171 -3.13419 D79 -0.00523 0.00006 0.00001 0.00320 0.00320 -0.00203 D80 0.00228 -0.00002 0.00000 -0.00082 -0.00082 0.00146 D81 3.13294 0.00001 0.00000 0.00067 0.00067 3.13361 D82 -0.00857 0.00001 -0.00000 0.00015 0.00014 -0.00843 D83 3.13800 0.00000 0.00000 0.00019 0.00019 3.13819 D84 3.13912 -0.00004 -0.00001 -0.00232 -0.00233 3.13678 D85 0.00250 -0.00004 -0.00000 -0.00228 -0.00229 0.00021 D86 0.00325 -0.00002 0.00000 -0.00064 -0.00064 0.00262 D87 -3.13737 -0.00001 0.00000 -0.00026 -0.00026 -3.13763 D88 3.13983 -0.00001 -0.00000 -0.00067 -0.00068 3.13916 D89 -0.00079 -0.00000 -0.00000 -0.00030 -0.00030 -0.00109 D90 0.00498 0.00001 0.00000 0.00040 0.00040 0.00539 D91 -3.13974 0.00001 -0.00000 0.00048 0.00047 -3.13927 D92 -3.13758 -0.00000 0.00000 0.00002 0.00002 -3.13755 D93 0.00088 0.00001 -0.00000 0.00010 0.00010 0.00097 D94 -0.00770 0.00001 -0.00000 0.00032 0.00032 -0.00738 D95 -3.13825 -0.00002 -0.00001 -0.00116 -0.00117 -3.13942 D96 3.13701 0.00000 0.00000 0.00025 0.00025 3.13726 D97 0.00645 -0.00002 -0.00000 -0.00123 -0.00124 0.00522 Item Value Threshold Converged? Maximum Force 0.002278 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.030169 0.001800 NO RMS Displacement 0.005432 0.001200 NO Predicted change in Energy=-1.223887D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002681 -0.022769 -0.008311 2 6 0 -0.001303 -0.024659 1.505228 3 7 0 1.327963 -0.024487 1.947995 4 6 0 2.251707 -0.018352 0.894692 5 8 0 3.458398 -0.018726 1.023862 6 6 0 1.484774 -0.030211 -0.410522 7 1 0 1.814239 -0.860288 -1.036496 8 6 0 1.614434 1.355021 -1.115487 9 1 0 2.617180 1.776293 -1.136562 10 8 0 0.736423 2.149705 -0.297134 11 6 0 -0.448836 1.371187 -0.544843 12 1 0 -1.313135 1.806207 -0.047821 13 6 0 -0.453188 1.253692 -2.054014 14 1 0 -1.327255 1.099652 -2.674178 15 6 0 0.841240 1.242005 -2.411741 16 1 0 1.270215 1.076700 -3.392032 17 6 0 1.697564 0.033723 3.319038 18 6 0 2.583722 1.023069 3.747232 19 6 0 2.943758 1.075699 5.093329 20 6 0 2.414895 0.155139 6.001219 21 6 0 1.523467 -0.825348 5.559699 22 6 0 1.163390 -0.893813 4.214133 23 1 0 0.470594 -1.649288 3.859350 24 1 0 1.108367 -1.541380 6.262027 25 1 0 2.695349 0.202462 7.048768 26 1 0 3.635081 1.840702 5.432607 27 1 0 2.983723 1.734619 3.033002 28 8 0 -0.977199 -0.034082 2.226416 29 1 0 -0.607409 -0.842304 -0.389964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513545 0.000000 3 N 2.362945 1.401068 0.000000 4 C 2.423541 2.334277 1.400996 0.000000 5 O 3.606575 3.493034 2.322243 1.213585 0.000000 6 C 1.535718 2.424573 2.363731 1.513905 2.439833 7 H 2.245072 3.233393 3.137231 2.151678 2.767049 8 C 2.392048 3.373762 3.371948 2.516563 3.140732 9 H 3.368261 4.132667 3.797286 2.735016 2.932093 10 O 2.311156 2.919009 3.180823 2.901208 3.722402 11 C 1.560399 2.520211 3.364396 3.360953 4.433866 12 H 2.253460 2.735861 3.782872 4.114055 5.219810 13 C 2.453991 3.808751 4.563148 4.198740 5.137400 14 H 3.183615 4.526551 5.447785 5.176459 6.150508 15 C 2.842414 4.202020 4.565984 3.809254 4.499148 16 H 3.776909 5.178118 5.452691 4.531938 5.048586 17 C 3.734577 2.485853 1.421179 2.487416 2.893288 18 C 4.675431 3.578641 2.431369 3.054796 3.044197 19 C 5.990267 4.770602 3.703286 4.393682 4.245372 20 C 6.478030 5.107277 4.200275 5.112079 5.088537 21 C 5.827491 4.405083 3.704592 4.789976 4.996841 22 C 4.464862 3.074102 2.432734 3.601328 4.026248 23 H 4.221765 2.898964 2.651100 3.823809 4.430090 24 H 6.545675 5.114582 4.578215 5.695185 5.939654 25 H 7.556689 6.168820 5.285748 6.173996 6.077060 26 H 6.802238 5.668083 4.576487 5.095339 4.788081 27 H 4.607017 3.786758 2.648251 2.860267 2.708538 28 O 2.440143 1.213496 2.321934 3.492788 4.595747 29 H 1.090645 2.151200 3.143333 3.240954 4.382691 6 7 8 9 10 6 C 0.000000 7 H 1.090605 0.000000 8 C 1.559697 2.225703 0.000000 9 H 2.252318 2.757950 1.087849 0.000000 10 O 2.307579 3.281525 1.439489 2.093162 0.000000 11 C 2.391820 3.216009 2.140789 3.148761 1.439545 12 H 3.366345 4.227073 3.148673 4.078435 2.093045 13 C 2.846958 3.262741 2.272919 3.246844 2.303181 14 H 3.782623 4.048747 3.338902 4.287269 3.318390 15 C 2.457143 2.694005 1.513564 2.250669 2.303578 16 H 3.187584 3.097811 2.319182 2.718619 3.318835 17 C 3.736172 4.447869 4.627931 4.871818 4.298590 18 C 4.427641 5.198383 4.969482 4.941650 4.586799 19 C 5.800349 6.526761 6.355668 6.277661 5.923083 20 C 6.481504 7.135917 7.261402 7.322361 6.816511 21 C 6.023062 6.602693 7.022848 7.266681 6.616107 22 C 4.715562 5.290920 5.802202 6.154097 5.458648 23 H 4.677795 5.137821 5.923111 6.426629 5.637320 24 H 6.851877 7.364141 7.941848 8.247581 7.535586 25 H 7.560465 8.202273 8.315757 8.335627 7.848020 26 H 6.501253 7.242934 6.869966 6.647875 6.428657 27 H 4.149618 4.966090 4.385089 4.185851 4.038869 28 O 3.607598 4.372795 4.451346 5.244677 3.751497 29 H 2.244359 2.506533 3.207991 4.220478 3.281253 11 12 13 14 15 11 C 0.000000 12 H 1.087790 0.000000 13 C 1.513744 2.251575 0.000000 14 H 2.319358 2.719774 1.082739 0.000000 15 C 2.272949 3.247734 1.343001 2.188952 0.000000 16 H 3.338913 4.288312 2.189004 2.694938 1.082734 17 C 4.617945 4.851984 5.914706 6.797380 5.919043 18 C 5.266830 5.495565 6.552134 7.519050 6.404462 19 C 6.586804 6.714626 7.915519 8.864327 7.795789 20 C 7.247803 7.294870 8.620876 9.495173 8.627605 21 C 6.780868 6.812905 8.136227 8.923507 8.263368 22 C 5.511565 5.620279 6.820174 7.591182 6.969054 23 H 5.418997 5.512542 6.651957 7.312723 6.915457 24 H 7.565805 7.542161 8.911084 9.631359 9.113334 25 H 8.301490 8.306715 9.689118 10.560396 9.696370 26 H 7.254565 7.383842 8.550323 9.533829 8.348520 27 H 4.971470 5.287683 6.158034 7.180502 5.871808 28 O 3.151797 2.944770 4.500559 5.042194 5.142726 29 H 2.224562 2.762195 2.680680 3.083343 3.245075 16 17 18 19 20 16 H 0.000000 17 C 6.805063 0.000000 18 C 7.259288 1.395504 0.000000 19 C 8.648820 2.405582 1.394408 0.000000 20 C 9.507509 2.779101 2.421211 1.396922 0.000000 21 C 9.155075 2.406008 2.797468 2.418411 1.396761 22 C 7.857994 1.395300 2.431003 2.796725 2.420794 23 H 7.787999 2.151724 3.408719 3.881339 3.409379 24 H 10.004069 3.389585 3.882945 3.403471 2.157131 25 H 10.573816 3.864574 3.403820 2.155920 1.085473 26 H 9.167908 3.389147 2.148108 1.085479 2.157149 27 H 6.682067 2.151527 1.084633 2.163497 3.410079 28 O 6.152370 2.890117 4.013802 4.982439 5.078508 29 H 4.027463 4.453877 5.547912 6.808526 7.139779 21 22 23 24 25 21 C 0.000000 22 C 1.394593 0.000000 23 H 2.163008 1.084702 0.000000 24 H 1.085483 2.148544 2.488224 0.000000 25 H 2.155697 3.403508 4.307075 2.485650 0.000000 26 H 3.403364 3.882203 4.966803 4.302406 2.485739 27 H 3.882007 3.408422 4.295287 4.967468 4.307788 28 O 4.241486 3.045041 2.715044 4.786197 6.066187 29 H 6.319763 4.933163 4.457576 6.905185 8.205759 26 27 28 29 26 H 0.000000 27 H 2.488700 0.000000 28 O 5.921789 4.412231 0.000000 29 H 7.687625 5.590479 2.763226 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.728951 0.955102 -0.520645 2 6 0 0.284502 1.265023 -0.191503 3 7 0 -0.469034 0.099085 -0.380614 4 6 0 0.307775 -0.987581 -0.803124 5 8 0 -0.115921 -2.100955 -1.034789 6 6 0 1.742933 -0.523833 -0.934148 7 1 0 2.123714 -0.745909 -1.931699 8 6 0 2.608908 -1.148245 0.202890 9 1 0 2.447950 -2.208818 0.383696 10 8 0 2.175205 -0.360102 1.326660 11 6 0 2.580156 0.911285 0.786403 12 1 0 2.391395 1.714950 1.494766 13 6 0 4.003107 0.641109 0.346358 14 1 0 4.787731 1.381289 0.252424 15 6 0 4.020629 -0.650516 -0.021130 16 1 0 4.822991 -1.210689 -0.484525 17 6 0 -1.860631 0.011826 -0.105671 18 6 0 -2.329210 -0.995379 0.738961 19 6 0 -3.695516 -1.077194 1.005210 20 6 0 -4.580374 -0.155432 0.440611 21 6 0 -4.096320 0.851760 -0.397360 22 6 0 -2.733085 0.937832 -0.678558 23 1 0 -2.344709 1.716547 -1.326127 24 1 0 -4.779977 1.571480 -0.836552 25 1 0 -5.642681 -0.221008 0.653812 26 1 0 -4.067172 -1.860123 1.658784 27 1 0 -1.631160 -1.702081 1.174538 28 8 0 -0.162757 2.334720 0.166661 29 1 0 2.111988 1.666915 -1.252841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1604275 0.2831551 0.2558218 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1296.8217984168 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.38D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 8.99D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306970.kestrel.chem.wisc.edu/Gau-67332.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000100 0.000013 -0.000083 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. SCF Done: E(RHF) = -815.808562721 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.17169642D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 19914131691 words. Actual scratch disk usage= 15764873963 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1303681594D+00 E2= -0.3817658281D+00 alpha-beta T2 = 0.6656568031D+00 E2= -0.2064008539D+01 beta-beta T2 = 0.1303681594D+00 E2= -0.3817658281D+00 ANorm= 0.1387945648D+01 E2 = -0.2827540195D+01 EUMP2 = -0.81863610291617D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.71D-03 Max=5.64D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.52D-04 Max=1.62D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.03D-04 Max=5.67D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.29D-04 Max=3.00D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.34D-05 Max=9.92D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.99D-05 Max=7.30D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.35D-06 Max=3.84D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.68D-06 Max=1.30D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-06 Max=6.61D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.18D-07 Max=1.46D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.33D-07 Max=3.92D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.82D-08 Max=8.73D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.33D-08 Max=1.68D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.44D-09 Max=1.46D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.89D-09 Max=3.14D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.80D-10 Max=1.22D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.96D-10 Max=5.72D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.94D-11 Max=2.84D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.06D-11 Max=7.94D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000065969 0.000510604 0.000473870 2 6 0.000078166 -0.003797140 0.000275372 3 7 -0.000023907 0.001602474 -0.000294310 4 6 0.000146384 -0.004360653 0.000383057 5 8 -0.000481669 0.001612197 -0.000168486 6 6 0.000189400 0.000735123 0.000260588 7 1 0.000135621 0.000295361 0.000381757 8 6 0.000413107 0.000477596 -0.001193529 9 1 -0.000106967 -0.000102006 0.000020441 10 8 0.000117592 -0.000107874 0.000568654 11 6 -0.000947246 0.000576608 -0.000813139 12 1 0.000110883 -0.000096819 -0.000032590 13 6 0.000588099 0.000148512 -0.000368841 14 1 0.000272003 0.000008311 -0.000069477 15 6 -0.000662820 0.000239186 -0.000006941 16 1 -0.000270486 0.000021427 0.000081834 17 6 0.000129790 0.000529884 0.000569548 18 6 -0.000005008 -0.000195272 0.000695830 19 6 -0.000188230 -0.000188932 -0.000218799 20 6 -0.000176407 -0.000033047 -0.000479710 21 6 0.000202423 0.000214235 -0.000269547 22 6 0.000250327 0.000156047 0.000330636 23 1 0.000196079 0.000231599 0.000083007 24 1 0.000082810 0.000149908 -0.000097446 25 1 -0.000048569 -0.000001627 -0.000175711 26 1 -0.000106861 -0.000158066 -0.000013745 27 1 -0.000096990 -0.000181807 0.000154468 28 8 0.000212335 0.001388459 -0.000409036 29 1 0.000056110 0.000325710 0.000332245 ------------------------------------------------------------------- Cartesian Forces: Max 0.004360653 RMS 0.000760872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000962427 RMS 0.000286569 Search for a local minimum. Step number 3 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 2.06D-05 DEPred=-1.22D-04 R=-1.68D-01 Trust test=-1.68D-01 RLast= 1.17D-01 DXMaxT set to 1.79D-01 ITU= -1 1 0 Eigenvalues --- 0.00476 0.00965 0.01067 0.01120 0.01275 Eigenvalues --- 0.01448 0.01649 0.01916 0.02035 0.02195 Eigenvalues --- 0.02201 0.02208 0.02212 0.02216 0.02217 Eigenvalues --- 0.02220 0.02221 0.02626 0.02891 0.03175 Eigenvalues --- 0.04081 0.04306 0.04570 0.04986 0.05064 Eigenvalues --- 0.05681 0.06836 0.07296 0.07735 0.08727 Eigenvalues --- 0.11130 0.12114 0.13924 0.15517 0.15717 Eigenvalues --- 0.15980 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.16746 0.21119 0.21882 0.22001 0.22007 Eigenvalues --- 0.23324 0.24059 0.24958 0.24988 0.24999 Eigenvalues --- 0.25016 0.26957 0.27432 0.29133 0.29273 Eigenvalues --- 0.30301 0.33189 0.33380 0.34972 0.35054 Eigenvalues --- 0.35340 0.35351 0.35601 0.35613 0.35644 Eigenvalues --- 0.35838 0.35917 0.35952 0.36263 0.40750 Eigenvalues --- 0.41006 0.42859 0.43010 0.43921 0.47054 Eigenvalues --- 0.47206 0.47283 0.48325 0.50093 0.92589 Eigenvalues --- 1.02237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.41553990D-04. DidBck=T Rises=T En-DIIS coefs: 0.48032 0.51968 Iteration 1 RMS(Cart)= 0.01988664 RMS(Int)= 0.00011161 Iteration 2 RMS(Cart)= 0.00025707 RMS(Int)= 0.00001236 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86019 0.00009 0.00041 -0.00058 -0.00018 2.86001 R2 2.90209 0.00014 0.00177 -0.00267 -0.00091 2.90118 R3 2.94873 0.00096 -0.00029 0.00211 0.00182 2.95055 R4 2.06102 -0.00039 -0.00012 -0.00030 -0.00041 2.06061 R5 2.64763 0.00013 0.00091 -0.00153 -0.00062 2.64701 R6 2.29318 -0.00042 -0.00195 0.00326 0.00131 2.29448 R7 2.64750 -0.00006 0.00079 -0.00153 -0.00073 2.64677 R8 2.68564 0.00064 0.00102 -0.00115 -0.00013 2.68551 R9 2.29334 -0.00050 -0.00196 0.00325 0.00129 2.29463 R10 2.86087 0.00013 0.00031 -0.00036 -0.00005 2.86082 R11 2.06094 -0.00040 -0.00012 -0.00031 -0.00043 2.06052 R12 2.94740 0.00094 -0.00019 0.00190 0.00171 2.94912 R13 2.05574 -0.00014 -0.00028 0.00033 0.00005 2.05578 R14 2.72024 0.00012 -0.00112 0.00237 0.00125 2.72149 R15 2.86022 0.00023 0.00180 -0.00301 -0.00120 2.85902 R16 2.72034 0.00008 -0.00113 0.00234 0.00121 2.72156 R17 2.05562 -0.00014 -0.00028 0.00032 0.00004 2.05566 R18 2.86056 0.00026 0.00181 -0.00291 -0.00110 2.85946 R19 2.04608 -0.00018 -0.00014 0.00003 -0.00011 2.04597 R20 2.53790 -0.00061 -0.00244 0.00360 0.00116 2.53906 R21 2.04607 -0.00018 -0.00014 0.00002 -0.00011 2.04596 R22 2.63712 -0.00029 -0.00064 0.00086 0.00023 2.63735 R23 2.63673 -0.00042 -0.00051 0.00052 0.00001 2.63674 R24 2.63505 -0.00067 -0.00047 0.00020 -0.00026 2.63479 R25 2.04966 -0.00026 0.00000 -0.00029 -0.00029 2.04937 R26 2.63980 -0.00064 -0.00024 -0.00017 -0.00040 2.63940 R27 2.05126 -0.00018 -0.00021 0.00015 -0.00006 2.05120 R28 2.63949 -0.00066 -0.00020 -0.00025 -0.00045 2.63905 R29 2.05125 -0.00018 -0.00011 -0.00002 -0.00013 2.05111 R30 2.63540 -0.00060 -0.00049 0.00031 -0.00017 2.63522 R31 2.05127 -0.00019 -0.00021 0.00014 -0.00007 2.05119 R32 2.04979 -0.00031 -0.00003 -0.00031 -0.00034 2.04945 A1 1.83842 -0.00009 0.00040 -0.00092 -0.00052 1.83790 A2 1.92218 0.00029 0.00458 -0.00734 -0.00275 1.91943 A3 1.92572 -0.00009 -0.00307 0.00452 0.00145 1.92717 A4 1.76556 -0.00006 -0.00028 0.00036 0.00008 1.76564 A5 2.03148 0.00012 -0.00033 0.00171 0.00139 2.03287 A6 1.97043 -0.00014 -0.00064 0.00061 -0.00003 1.97040 A7 1.88970 0.00018 -0.00161 0.00314 0.00145 1.89115 A8 2.20984 -0.00032 -0.00014 -0.00049 -0.00069 2.20916 A9 2.18361 0.00014 0.00149 -0.00254 -0.00110 2.18252 A10 1.96922 -0.00022 0.00221 -0.00422 -0.00201 1.96721 A11 2.15510 0.00023 -0.00064 0.00149 0.00085 2.15595 A12 2.15753 -0.00001 -0.00133 0.00225 0.00093 2.15846 A13 2.18411 0.00002 0.00130 -0.00239 -0.00115 2.18296 A14 1.89034 0.00021 -0.00162 0.00327 0.00158 1.89192 A15 2.20866 -0.00022 0.00009 -0.00070 -0.00066 2.20800 A16 1.83699 -0.00008 0.00059 -0.00120 -0.00061 1.83639 A17 2.03260 0.00013 -0.00035 0.00171 0.00135 2.03395 A18 1.76634 -0.00006 -0.00032 0.00061 0.00029 1.76664 A19 1.92599 -0.00014 -0.00325 0.00440 0.00115 1.92714 A20 1.91836 0.00032 0.00485 -0.00763 -0.00277 1.91559 A21 1.97299 -0.00012 -0.00079 0.00100 0.00021 1.97320 A22 2.01454 -0.00018 0.00054 -0.00127 -0.00073 2.01381 A23 1.75447 -0.00016 -0.00059 -0.00016 -0.00076 1.75371 A24 1.85283 0.00037 -0.00204 0.00475 0.00271 1.85555 A25 1.93848 0.00005 0.00086 -0.00146 -0.00060 1.93789 A26 2.07511 0.00002 0.00004 -0.00007 -0.00002 2.07509 A27 1.78904 -0.00013 0.00115 -0.00192 -0.00077 1.78827 A28 1.67681 0.00001 0.00089 -0.00143 -0.00053 1.67628 A29 1.75759 -0.00016 -0.00090 0.00019 -0.00071 1.75688 A30 2.01535 -0.00018 0.00045 -0.00115 -0.00070 2.01466 A31 1.84865 0.00035 -0.00170 0.00427 0.00256 1.85122 A32 1.93831 0.00004 0.00088 -0.00156 -0.00068 1.93763 A33 1.78841 -0.00012 0.00125 -0.00196 -0.00071 1.78769 A34 2.07634 0.00004 -0.00003 0.00011 0.00008 2.07643 A35 2.19495 0.00016 -0.00101 0.00226 0.00126 2.19620 A36 1.83741 0.00011 0.00027 -0.00018 0.00009 1.83750 A37 2.24500 -0.00028 0.00121 -0.00288 -0.00167 2.24333 A38 1.83754 0.00012 0.00025 -0.00023 0.00002 1.83757 A39 2.19494 0.00016 -0.00101 0.00227 0.00126 2.19620 A40 2.24510 -0.00028 0.00118 -0.00283 -0.00164 2.24346 A41 2.08311 0.00024 0.00028 -0.00010 0.00019 2.08330 A42 2.08528 0.00002 -0.00015 0.00027 0.00011 2.08539 A43 2.11478 -0.00026 -0.00012 -0.00018 -0.00030 2.11448 A44 2.07936 0.00015 0.00018 -0.00001 0.00016 2.07953 A45 2.09119 -0.00009 0.00074 -0.00150 -0.00076 2.09043 A46 2.11262 -0.00006 -0.00092 0.00152 0.00060 2.11322 A47 2.09992 -0.00005 0.00001 -0.00016 -0.00014 2.09978 A48 2.08607 0.00008 -0.00046 0.00100 0.00055 2.08662 A49 2.09718 -0.00003 0.00044 -0.00085 -0.00040 2.09678 A50 2.09298 0.00006 -0.00023 0.00047 0.00025 2.09322 A51 2.09517 -0.00003 0.00010 -0.00022 -0.00012 2.09504 A52 2.09504 -0.00003 0.00013 -0.00026 -0.00012 2.09492 A53 2.09929 0.00002 0.00004 -0.00005 -0.00001 2.09928 A54 2.09738 -0.00005 0.00043 -0.00086 -0.00042 2.09696 A55 2.08651 0.00002 -0.00047 0.00091 0.00044 2.08695 A56 2.07999 0.00008 0.00013 -0.00007 0.00005 2.08004 A57 2.09172 -0.00006 0.00078 -0.00151 -0.00073 2.09099 A58 2.11143 -0.00002 -0.00091 0.00160 0.00068 2.11212 D1 0.00591 0.00042 0.00592 0.00738 0.01332 0.01923 D2 -3.12748 -0.00067 -0.01605 -0.00689 -0.02294 3.13276 D3 -1.88456 0.00041 0.00415 0.01042 0.01460 -1.86996 D4 1.26524 -0.00068 -0.01781 -0.00385 -0.02167 1.24357 D5 2.21178 0.00045 0.00390 0.01166 0.01558 2.22735 D6 -0.92161 -0.00063 -0.01806 -0.00262 -0.02069 -0.94230 D7 -0.01207 0.00003 0.00113 -0.00100 0.00013 -0.01194 D8 2.12721 -0.00013 -0.00283 0.00485 0.00201 2.12922 D9 -2.00961 -0.00026 -0.00424 0.00749 0.00324 -2.00637 D10 1.98983 0.00030 0.00617 -0.00919 -0.00302 1.98681 D11 -2.15409 0.00013 0.00220 -0.00334 -0.00114 -2.15522 D12 -0.00772 0.00000 0.00079 -0.00070 0.00009 -0.00763 D13 -2.15137 0.00014 0.00499 -0.00723 -0.00223 -2.15360 D14 -0.01209 -0.00002 0.00103 -0.00138 -0.00035 -0.01244 D15 2.13427 -0.00015 -0.00038 0.00126 0.00088 2.13515 D16 1.31531 -0.00016 0.00117 -0.00340 -0.00224 1.31307 D17 -0.77339 -0.00001 0.00047 -0.00108 -0.00061 -0.77401 D18 -3.11080 -0.00024 0.00172 -0.00425 -0.00254 -3.11334 D19 -0.62310 -0.00013 -0.00078 0.00005 -0.00073 -0.62383 D20 -2.71180 0.00001 -0.00147 0.00237 0.00090 -2.71090 D21 1.23398 -0.00022 -0.00022 -0.00080 -0.00103 1.23295 D22 -2.80675 -0.00016 0.00015 -0.00259 -0.00245 -2.80920 D23 1.38774 -0.00002 -0.00055 -0.00027 -0.00082 1.38692 D24 -0.94967 -0.00025 0.00070 -0.00344 -0.00275 -0.95241 D25 0.00334 -0.00077 -0.01165 -0.01172 -0.02333 -0.01999 D26 3.09119 -0.00077 -0.00641 -0.02141 -0.02781 3.06339 D27 3.13689 0.00029 0.00995 0.00230 0.01224 -3.13406 D28 -0.05845 0.00029 0.01518 -0.00739 0.00777 -0.05068 D29 -3.13984 -0.00039 -0.01178 -0.00343 -0.01521 3.12813 D30 -0.01141 0.00080 0.01242 0.01103 0.02342 0.01201 D31 0.05558 -0.00040 -0.01705 0.00631 -0.01073 0.04485 D32 -3.09917 0.00079 0.00715 0.02077 0.02790 -3.07127 D33 -2.20217 -0.00000 -0.00508 0.00913 0.00405 -2.19812 D34 0.93358 0.00004 -0.00379 0.00793 0.00414 0.93772 D35 0.87993 -0.00001 0.00080 -0.00179 -0.00099 0.87894 D36 -2.26750 0.00003 0.00209 -0.00300 -0.00091 -2.26841 D37 0.01436 -0.00048 -0.00785 -0.00564 -0.01352 0.00085 D38 -2.19210 -0.00049 -0.00582 -0.00965 -0.01548 -2.20758 D39 1.90349 -0.00046 -0.00595 -0.00861 -0.01459 1.88891 D40 -3.14062 0.00073 0.01675 0.00906 0.02581 -3.11481 D41 0.93610 0.00072 0.01878 0.00505 0.02385 0.95995 D42 -1.25149 0.00075 0.01866 0.00609 0.02474 -1.22675 D43 2.72276 -0.00001 0.00034 -0.00135 -0.00101 2.72174 D44 0.63629 0.00012 -0.00058 0.00113 0.00055 0.63684 D45 -1.22154 0.00021 -0.00105 0.00194 0.00089 -1.22065 D46 0.78692 -0.00000 -0.00189 0.00238 0.00050 0.78742 D47 -1.29955 0.00013 -0.00281 0.00486 0.00206 -1.29749 D48 3.12581 0.00022 -0.00327 0.00567 0.00240 3.12821 D49 -1.37352 0.00003 -0.00073 0.00167 0.00094 -1.37259 D50 2.82319 0.00016 -0.00165 0.00415 0.00250 2.82569 D51 0.96537 0.00025 -0.00212 0.00496 0.00284 0.96821 D52 -1.04544 -0.00032 -0.00094 0.00007 -0.00087 -1.04631 D53 3.09710 -0.00005 -0.00164 0.00233 0.00069 3.09780 D54 0.86287 -0.00002 -0.00296 0.00454 0.00157 0.86445 D55 1.27943 -0.00012 0.00076 -0.00231 -0.00156 1.27787 D56 -1.75651 -0.00008 -0.00341 0.00534 0.00192 -1.75459 D57 -2.69813 0.00001 -0.00047 0.00058 0.00011 -2.69802 D58 0.54911 0.00005 -0.00464 0.00823 0.00359 0.55270 D59 -0.55339 -0.00002 0.00161 -0.00290 -0.00129 -0.55468 D60 2.69385 0.00002 -0.00256 0.00475 0.00219 2.69604 D61 1.04092 0.00032 0.00141 -0.00042 0.00099 1.04191 D62 -3.09894 0.00004 0.00183 -0.00239 -0.00055 -3.09950 D63 -0.86373 0.00003 0.00314 -0.00446 -0.00132 -0.86504 D64 1.75528 0.00008 0.00350 -0.00566 -0.00215 1.75312 D65 -1.27846 0.00010 -0.00110 0.00196 0.00087 -1.27759 D66 -2.69321 -0.00003 0.00244 -0.00484 -0.00239 -2.69560 D67 0.55624 -0.00001 -0.00215 0.00278 0.00063 0.55687 D68 -0.54843 -0.00005 0.00458 -0.00838 -0.00380 -0.55223 D69 2.70102 -0.00003 -0.00002 -0.00076 -0.00077 2.70024 D70 -0.00170 0.00002 0.00032 0.00007 0.00039 -0.00131 D71 3.03012 0.00001 0.00448 -0.00745 -0.00297 3.02715 D72 -3.03124 0.00000 -0.00428 0.00754 0.00327 -3.02797 D73 0.00058 -0.00000 -0.00012 0.00003 -0.00009 0.00049 D74 -3.14112 0.00004 0.00101 -0.00091 0.00010 -3.14102 D75 -0.00310 0.00002 -0.00027 0.00104 0.00076 -0.00233 D76 0.00642 -0.00001 -0.00031 0.00032 0.00001 0.00643 D77 -3.13875 -0.00002 -0.00159 0.00226 0.00068 -3.13807 D78 -3.13419 -0.00004 -0.00089 0.00069 -0.00020 -3.13438 D79 -0.00203 -0.00003 -0.00166 0.00211 0.00045 -0.00158 D80 0.00146 0.00001 0.00043 -0.00054 -0.00011 0.00134 D81 3.13361 0.00001 -0.00035 0.00088 0.00054 3.13415 D82 -0.00843 -0.00000 -0.00008 0.00009 0.00001 -0.00842 D83 3.13819 -0.00001 -0.00010 0.00002 -0.00008 3.13811 D84 3.13678 0.00001 0.00121 -0.00188 -0.00066 3.13612 D85 0.00021 0.00001 0.00119 -0.00194 -0.00075 -0.00054 D86 0.00262 0.00001 0.00033 -0.00026 0.00007 0.00268 D87 -3.13763 0.00000 0.00013 -0.00016 -0.00003 -3.13765 D88 3.13916 0.00002 0.00035 -0.00019 0.00016 3.13932 D89 -0.00109 0.00001 0.00016 -0.00009 0.00006 -0.00102 D90 0.00539 -0.00002 -0.00021 0.00004 -0.00017 0.00522 D91 -3.13927 -0.00000 -0.00025 0.00033 0.00008 -3.13919 D92 -3.13755 -0.00000 -0.00001 -0.00006 -0.00007 -3.13763 D93 0.00097 0.00001 -0.00005 0.00023 0.00018 0.00115 D94 -0.00738 0.00001 -0.00017 0.00036 0.00019 -0.00718 D95 -3.13942 0.00000 0.00061 -0.00106 -0.00046 -3.13988 D96 3.13726 -0.00001 -0.00013 0.00007 -0.00006 3.13720 D97 0.00522 -0.00001 0.00064 -0.00135 -0.00071 0.00451 Item Value Threshold Converged? Maximum Force 0.000962 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.075768 0.001800 NO RMS Displacement 0.019939 0.001200 NO Predicted change in Energy=-1.217369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001602 -0.037992 -0.015466 2 6 0 -0.002185 -0.060496 1.497812 3 7 0 1.326118 -0.053983 1.942374 4 6 0 2.249011 -0.055061 0.888822 5 8 0 3.456181 -0.036891 1.018642 6 6 0 1.483343 -0.045881 -0.417126 7 1 0 1.810607 -0.866880 -1.055708 8 6 0 1.620527 1.351051 -1.099218 9 1 0 2.625540 1.767302 -1.111554 10 8 0 0.746114 2.136094 -0.266664 11 6 0 -0.443363 1.367718 -0.529116 12 1 0 -1.305305 1.798267 -0.024125 13 6 0 -0.447416 1.279616 -2.039705 14 1 0 -1.320768 1.139718 -2.664112 15 6 0 0.847710 1.267965 -2.397217 16 1 0 1.274743 1.116795 -3.380565 17 6 0 1.694834 0.021881 3.312721 18 6 0 2.576532 1.020035 3.729935 19 6 0 2.935773 1.089884 5.075317 20 6 0 2.410594 0.177663 5.993377 21 6 0 1.523867 -0.811742 5.563171 22 6 0 1.164478 -0.897438 4.218505 23 1 0 0.475698 -1.659977 3.871665 24 1 0 1.111902 -1.521065 6.274041 25 1 0 2.690416 0.238353 7.040333 26 1 0 3.623594 1.861538 5.406447 27 1 0 2.972801 1.724978 3.007358 28 8 0 -0.978914 -0.053483 2.219066 29 1 0 -0.613192 -0.847796 -0.409518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513451 0.000000 3 N 2.363839 1.400738 0.000000 4 C 2.422576 2.332120 1.400609 0.000000 5 O 3.606036 3.491483 2.321797 1.214266 0.000000 6 C 1.535236 2.423633 2.364746 1.513880 2.440000 7 H 2.245363 3.233718 3.143887 2.152311 2.774837 8 C 2.392671 3.371976 3.363343 2.514844 3.127513 9 H 3.368315 4.129718 3.785769 2.732083 2.912526 10 O 2.311719 2.915190 3.164283 2.897413 3.703827 11 C 1.561361 2.518506 3.355675 3.359125 4.424355 12 H 2.253869 2.733023 3.771251 4.111138 5.208350 13 C 2.456674 3.808957 4.558602 4.198612 5.130764 14 H 3.186061 4.527779 5.445239 5.176307 6.145431 15 C 2.845023 4.202188 4.561629 3.809474 4.491643 16 H 3.778665 5.178333 5.450416 4.533223 5.044075 17 C 3.734629 2.486073 1.421112 2.487634 2.892852 18 C 4.666660 3.577667 2.431548 3.055328 3.040064 19 C 5.983104 4.770064 3.703343 4.394233 4.242294 20 C 6.477341 5.107673 4.200045 5.112412 5.087954 21 C 5.834139 4.406853 3.704522 4.790401 4.998697 22 C 4.474086 3.076320 2.432759 3.601750 4.028841 23 H 4.238560 2.902049 2.650396 3.823317 4.433670 24 H 6.556689 5.117305 4.578380 5.695856 5.942864 25 H 7.555818 6.169193 5.285448 6.174303 6.076423 26 H 6.791480 5.667268 4.576836 5.096251 4.783816 27 H 4.590594 3.783806 2.647727 2.860176 2.700523 28 O 2.440243 1.214189 2.321579 3.491282 4.594710 29 H 1.090427 2.151994 3.149993 3.241345 4.388280 6 7 8 9 10 6 C 0.000000 7 H 1.090379 0.000000 8 C 1.560605 2.226486 0.000000 9 H 2.252660 2.757924 1.087873 0.000000 10 O 2.308064 3.282314 1.440151 2.093344 0.000000 11 C 2.392279 3.217313 2.141246 3.149137 1.440186 12 H 3.366287 4.228011 3.149018 4.078603 2.093149 13 C 2.849128 3.267164 2.272885 3.246900 2.302551 14 H 3.783864 4.052025 3.338379 4.286916 3.318512 15 C 2.459874 2.698959 1.512928 2.250099 2.302873 16 H 3.190188 3.102753 2.319265 2.719601 3.318856 17 C 3.736453 4.459425 4.608407 4.846330 4.264031 18 C 4.419204 5.200910 4.933988 4.899063 4.535286 19 C 5.793656 6.533329 6.318461 6.231573 5.867360 20 C 6.481074 7.151269 7.232285 7.283762 6.767131 21 C 6.029274 6.625317 7.005315 7.239966 6.578876 22 C 4.723971 5.313731 5.791533 6.135557 5.430845 23 H 4.691949 5.166235 5.923394 6.418764 5.622192 24 H 6.861913 7.391980 7.929230 8.225051 7.502628 25 H 7.559862 8.218362 8.284627 8.294284 7.795763 26 H 6.490989 7.245042 6.826167 6.594644 6.367061 27 H 4.132980 4.957512 4.339635 4.133741 3.980750 28 O 3.607253 4.378034 4.443063 5.234536 3.734812 29 H 2.244679 2.508530 3.209379 4.221490 3.282030 11 12 13 14 15 11 C 0.000000 12 H 1.087811 0.000000 13 C 1.513161 2.251118 0.000000 14 H 2.319489 2.720929 1.082681 0.000000 15 C 2.273020 3.247808 1.343615 2.188601 0.000000 16 H 3.338505 4.287976 2.188664 2.692677 1.082675 17 C 4.598138 4.826068 5.900813 6.787190 5.905399 18 C 5.232606 5.455939 6.519232 7.489133 6.371208 19 C 6.550222 6.670296 7.880704 8.832858 7.760829 20 C 7.218325 7.255660 8.597263 9.476324 8.604268 21 C 6.762840 6.784854 8.127943 8.921229 8.255310 22 C 5.500544 5.600586 6.819307 7.595845 6.968291 23 H 5.420192 5.505325 6.666156 7.333618 6.928933 24 H 7.552937 7.518494 8.910312 9.637854 9.112584 25 H 8.269981 8.264725 9.663193 10.539369 9.670729 26 H 7.212136 7.334110 8.506288 9.492190 8.303917 27 H 4.929955 5.243802 6.113025 7.137425 5.825315 28 O 3.139925 2.927015 4.494081 5.038453 5.137396 29 H 2.225230 2.762101 2.685307 3.087729 3.249865 16 17 18 19 20 16 H 0.000000 17 C 6.795248 0.000000 18 C 7.229332 1.395625 0.000000 19 C 8.617522 2.405681 1.394268 0.000000 20 C 9.489095 2.778938 2.420805 1.396709 0.000000 21 C 9.152691 2.405968 2.797189 2.418193 1.396525 22 C 7.862262 1.395303 2.430905 2.796615 2.420499 23 H 7.806650 2.151130 3.408234 3.881042 3.409165 24 H 10.009808 3.389677 3.882628 3.403013 2.156629 25 H 10.553242 3.864341 3.403341 2.155596 1.085403 26 H 9.125971 3.389416 2.148292 1.085447 2.156686 27 H 6.637684 2.151042 1.084478 2.163601 3.409776 28 O 6.148527 2.889757 4.009534 4.978979 5.078151 29 H 4.031258 4.465242 5.549613 6.814189 7.154852 21 22 23 24 25 21 C 0.000000 22 C 1.394501 0.000000 23 H 2.163182 1.084520 0.000000 24 H 1.085445 2.148698 2.489069 0.000000 25 H 2.155351 3.403119 4.306866 2.484846 0.000000 26 H 3.402916 3.882062 4.966476 4.301548 2.484981 27 H 3.881564 3.407928 4.294237 4.966987 4.307515 28 O 4.245223 3.050270 2.725400 4.792508 6.065787 29 H 6.343606 4.957940 4.491530 6.935359 8.221546 26 27 28 29 26 H 0.000000 27 H 2.489541 0.000000 28 O 5.916907 4.404587 0.000000 29 H 7.688713 5.581537 2.770223 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.734270 0.960602 -0.527381 2 6 0 0.286240 1.273300 -0.217601 3 7 0 -0.466609 0.106940 -0.404384 4 6 0 0.310650 -0.974952 -0.836915 5 8 0 -0.109671 -2.093105 -1.054872 6 6 0 1.749260 -0.516354 -0.946100 7 1 0 2.144779 -0.737551 -1.937847 8 6 0 2.593428 -1.149425 0.203721 9 1 0 2.423606 -2.209816 0.377501 10 8 0 2.142460 -0.363489 1.323082 11 6 0 2.563312 0.908439 0.794670 12 1 0 2.364570 1.710083 1.502626 13 6 0 3.992765 0.632733 0.381988 14 1 0 4.782944 1.368685 0.303305 15 6 0 4.011244 -0.658252 0.010074 16 1 0 4.820026 -1.218634 -0.441620 17 6 0 -1.854512 0.013573 -0.113580 18 6 0 -2.309578 -0.997201 0.734371 19 6 0 -3.672264 -1.085048 1.016072 20 6 0 -4.566944 -0.165800 0.463510 21 6 0 -4.096803 0.844819 -0.377857 22 6 0 -2.737336 0.937111 -0.674443 23 1 0 -2.359071 1.718014 -1.325051 24 1 0 -4.788736 1.562402 -0.807385 25 1 0 -5.626404 -0.236076 0.688693 26 1 0 -4.033808 -1.870587 1.672129 27 1 0 -1.603283 -1.701165 1.160603 28 8 0 -0.159333 2.337864 0.159787 29 1 0 2.131613 1.674627 -1.249405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1539281 0.2844677 0.2572506 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1297.6928921635 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.35D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 8.92D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306970.kestrel.chem.wisc.edu/Gau-67332.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001691 0.000311 -0.000338 Ang= -0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. SCF Done: E(RHF) = -815.808369421 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.16968417D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 19945041713 words. Actual scratch disk usage= 15789138225 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1304089610D+00 E2= -0.3818237150D+00 alpha-beta T2 = 0.6658068744D+00 E2= -0.2064188364D+01 beta-beta T2 = 0.1304089610D+00 E2= -0.3818237150D+00 ANorm= 0.1388029105D+01 E2 = -0.2827835794D+01 EUMP2 = -0.81863620521456D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.71D-03 Max=5.70D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.54D-04 Max=1.62D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.04D-04 Max=5.62D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.29D-04 Max=2.96D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.35D-05 Max=1.07D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.00D-05 Max=7.38D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.42D-06 Max=4.14D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.72D-06 Max=1.32D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.13D-06 Max=6.98D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.21D-07 Max=1.46D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.33D-07 Max=4.14D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.85D-08 Max=8.97D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.34D-08 Max=1.80D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.50D-09 Max=1.41D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.90D-09 Max=3.01D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.84D-10 Max=1.20D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.97D-10 Max=5.42D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.97D-11 Max=2.83D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.09D-11 Max=7.80D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000171900 -0.000699873 0.000345630 2 6 -0.001121764 0.000562134 0.001314116 3 7 -0.000152469 -0.000470764 -0.001015866 4 6 0.001573022 0.000481540 0.000619493 5 8 -0.001245819 -0.000226544 -0.000389081 6 6 0.000306391 -0.000606104 0.000141726 7 1 0.000009807 0.000215402 0.000100930 8 6 0.000529238 0.000924101 -0.000547492 9 1 -0.000097470 -0.000168831 0.000046777 10 8 0.000075185 -0.000452105 0.000374863 11 6 -0.000698603 0.000982679 -0.000211685 12 1 0.000106820 -0.000166283 -0.000014320 13 6 0.001180819 -0.000314729 -0.000569115 14 1 0.000160265 0.000100304 -0.000017392 15 6 -0.001304855 -0.000286872 0.000136449 16 1 -0.000149424 0.000102140 0.000067828 17 6 0.000154377 0.000039962 0.000774457 18 6 -0.000149973 -0.000206274 0.000365650 19 6 -0.000173902 -0.000114134 -0.000214571 20 6 -0.000123658 -0.000050389 -0.000343331 21 6 0.000057491 0.000121105 -0.000204755 22 6 0.000332374 0.000252638 0.000215552 23 1 0.000091114 0.000112977 0.000094131 24 1 0.000048664 0.000105773 -0.000117201 25 1 -0.000029530 -0.000009301 -0.000124129 26 1 -0.000099830 -0.000115278 -0.000070530 27 1 0.000002267 -0.000100874 0.000132889 28 8 0.000863507 -0.000253261 -0.000970645 29 1 0.000027857 0.000240862 0.000079625 ------------------------------------------------------------------- Cartesian Forces: Max 0.001573022 RMS 0.000490516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001283537 RMS 0.000215013 Search for a local minimum. Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.02D-04 DEPred=-1.22D-04 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 8.96D-02 DXNew= 3.0088D-01 2.6886D-01 Trust test= 8.40D-01 RLast= 8.96D-02 DXMaxT set to 2.69D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00476 0.00963 0.01078 0.01157 0.01269 Eigenvalues --- 0.01401 0.01648 0.01919 0.02034 0.02200 Eigenvalues --- 0.02208 0.02211 0.02212 0.02216 0.02217 Eigenvalues --- 0.02220 0.02221 0.02874 0.03163 0.03357 Eigenvalues --- 0.04051 0.04299 0.04563 0.04960 0.05062 Eigenvalues --- 0.05764 0.06858 0.07369 0.08179 0.08756 Eigenvalues --- 0.11031 0.12099 0.13892 0.15415 0.15701 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16010 Eigenvalues --- 0.16729 0.21008 0.21876 0.21998 0.22004 Eigenvalues --- 0.23518 0.24811 0.24945 0.24991 0.25012 Eigenvalues --- 0.25817 0.26616 0.26959 0.29062 0.29270 Eigenvalues --- 0.30199 0.33340 0.33371 0.34972 0.35012 Eigenvalues --- 0.35341 0.35372 0.35601 0.35613 0.35659 Eigenvalues --- 0.35837 0.35907 0.35952 0.36068 0.40894 Eigenvalues --- 0.40964 0.42858 0.42928 0.43915 0.47073 Eigenvalues --- 0.47210 0.47265 0.48300 0.52330 0.97870 Eigenvalues --- 1.02237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.55382197D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81514 0.13171 0.05315 Iteration 1 RMS(Cart)= 0.00270139 RMS(Int)= 0.00000551 Iteration 2 RMS(Cart)= 0.00000458 RMS(Int)= 0.00000488 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86001 0.00002 0.00007 0.00016 0.00023 2.86024 R2 2.90118 0.00030 0.00035 0.00112 0.00147 2.90264 R3 2.95055 0.00050 -0.00037 0.00202 0.00165 2.95220 R4 2.06061 -0.00022 0.00006 -0.00057 -0.00051 2.06010 R5 2.64701 0.00015 0.00021 0.00021 0.00042 2.64743 R6 2.29448 -0.00127 -0.00044 -0.00087 -0.00131 2.29317 R7 2.64677 0.00006 0.00022 0.00005 0.00027 2.64704 R8 2.68551 0.00052 0.00013 0.00115 0.00127 2.68679 R9 2.29463 -0.00128 -0.00044 -0.00088 -0.00132 2.29331 R10 2.86082 0.00005 0.00004 0.00024 0.00028 2.86109 R11 2.06052 -0.00022 0.00007 -0.00057 -0.00050 2.06002 R12 2.94912 0.00047 -0.00034 0.00189 0.00156 2.95067 R13 2.05578 -0.00016 -0.00004 -0.00036 -0.00039 2.05539 R14 2.72149 0.00004 -0.00035 0.00035 0.00000 2.72149 R15 2.85902 0.00030 0.00041 0.00053 0.00093 2.85995 R16 2.72156 0.00001 -0.00034 0.00029 -0.00005 2.72151 R17 2.05566 -0.00016 -0.00004 -0.00036 -0.00040 2.05527 R18 2.85946 0.00031 0.00039 0.00056 0.00095 2.86041 R19 2.04597 -0.00013 0.00001 -0.00034 -0.00033 2.04564 R20 2.53906 -0.00107 -0.00046 -0.00173 -0.00219 2.53687 R21 2.04596 -0.00013 0.00001 -0.00034 -0.00034 2.04562 R22 2.63735 -0.00040 -0.00011 -0.00065 -0.00076 2.63659 R23 2.63674 -0.00040 -0.00005 -0.00068 -0.00074 2.63600 R24 2.63479 -0.00059 0.00000 -0.00104 -0.00103 2.63375 R25 2.04937 -0.00015 0.00005 -0.00044 -0.00038 2.04898 R26 2.63940 -0.00041 0.00005 -0.00083 -0.00078 2.63862 R27 2.05120 -0.00017 -0.00001 -0.00040 -0.00041 2.05079 R28 2.63905 -0.00046 0.00006 -0.00091 -0.00085 2.63820 R29 2.05111 -0.00013 0.00001 -0.00033 -0.00032 2.05080 R30 2.63522 -0.00054 -0.00002 -0.00095 -0.00097 2.63426 R31 2.05119 -0.00016 -0.00001 -0.00039 -0.00040 2.05079 R32 2.04945 -0.00017 0.00006 -0.00047 -0.00041 2.04903 A1 1.83790 0.00005 0.00014 -0.00005 0.00008 1.83798 A2 1.91943 0.00013 0.00098 0.00072 0.00170 1.92113 A3 1.92717 -0.00005 -0.00058 -0.00025 -0.00083 1.92634 A4 1.76564 -0.00007 -0.00004 -0.00009 -0.00013 1.76551 A5 2.03287 0.00002 -0.00029 0.00060 0.00031 2.03318 A6 1.97040 -0.00006 -0.00006 -0.00083 -0.00089 1.96951 A7 1.89115 -0.00019 -0.00043 -0.00014 -0.00056 1.89059 A8 2.20916 -0.00021 0.00011 -0.00078 -0.00064 2.20852 A9 2.18252 0.00040 0.00036 0.00096 0.00134 2.18385 A10 1.96721 0.00028 0.00060 0.00042 0.00101 1.96822 A11 2.15595 -0.00017 -0.00022 -0.00034 -0.00056 2.15539 A12 2.15846 -0.00011 -0.00031 -0.00022 -0.00052 2.15794 A13 2.18296 0.00038 0.00034 0.00085 0.00123 2.18419 A14 1.89192 -0.00018 -0.00046 -0.00012 -0.00056 1.89136 A15 2.20800 -0.00020 0.00013 -0.00074 -0.00058 2.20742 A16 1.83639 0.00005 0.00017 -0.00009 0.00008 1.83647 A17 2.03395 0.00001 -0.00029 0.00052 0.00023 2.03418 A18 1.76664 -0.00006 -0.00009 0.00003 -0.00006 1.76658 A19 1.92714 -0.00005 -0.00054 -0.00043 -0.00097 1.92617 A20 1.91559 0.00012 0.00101 0.00071 0.00172 1.91731 A21 1.97320 -0.00005 -0.00012 -0.00062 -0.00074 1.97245 A22 2.01381 -0.00010 0.00019 -0.00050 -0.00031 2.01350 A23 1.75371 -0.00005 0.00008 -0.00168 -0.00160 1.75211 A24 1.85555 -0.00007 -0.00071 0.00018 -0.00053 1.85502 A25 1.93789 0.00007 0.00020 0.00064 0.00084 1.93872 A26 2.07509 0.00018 0.00001 0.00064 0.00065 2.07574 A27 1.78827 -0.00006 0.00026 0.00045 0.00070 1.78898 A28 1.67628 0.00004 0.00019 0.00068 0.00087 1.67715 A29 1.75688 -0.00006 0.00004 -0.00168 -0.00164 1.75524 A30 2.01466 -0.00009 0.00017 -0.00047 -0.00030 2.01436 A31 1.85122 -0.00007 -0.00065 0.00017 -0.00048 1.85074 A32 1.93763 0.00006 0.00022 0.00060 0.00081 1.93844 A33 1.78769 -0.00005 0.00026 0.00048 0.00074 1.78844 A34 2.07643 0.00018 -0.00002 0.00063 0.00061 2.07704 A35 2.19620 0.00002 -0.00034 0.00045 0.00012 2.19632 A36 1.83750 0.00018 0.00001 0.00057 0.00058 1.83808 A37 2.24333 -0.00019 0.00043 -0.00080 -0.00037 2.24296 A38 1.83757 0.00019 0.00002 0.00057 0.00059 1.83816 A39 2.19620 0.00002 -0.00034 0.00046 0.00012 2.19632 A40 2.24346 -0.00020 0.00042 -0.00083 -0.00040 2.24306 A41 2.08330 -0.00001 -0.00001 0.00013 0.00012 2.08342 A42 2.08539 0.00011 -0.00004 0.00034 0.00031 2.08570 A43 2.11448 -0.00009 0.00004 -0.00047 -0.00043 2.11405 A44 2.07953 0.00006 -0.00001 0.00029 0.00028 2.07981 A45 2.09043 0.00003 0.00022 0.00004 0.00026 2.09069 A46 2.11322 -0.00008 -0.00021 -0.00033 -0.00054 2.11269 A47 2.09978 -0.00001 0.00003 -0.00009 -0.00006 2.09972 A48 2.08662 -0.00001 -0.00015 0.00003 -0.00012 2.08651 A49 2.09678 0.00003 0.00012 0.00005 0.00017 2.09695 A50 2.09322 0.00002 -0.00007 0.00007 0.00000 2.09323 A51 2.09504 -0.00001 0.00003 -0.00004 -0.00001 2.09504 A52 2.09492 -0.00001 0.00004 -0.00003 0.00000 2.09492 A53 2.09928 -0.00004 0.00001 -0.00012 -0.00012 2.09916 A54 2.09696 0.00004 0.00012 0.00006 0.00018 2.09714 A55 2.08695 0.00000 -0.00013 0.00006 -0.00007 2.08688 A56 2.08004 0.00007 0.00000 0.00032 0.00032 2.08036 A57 2.09099 0.00001 0.00021 -0.00003 0.00019 2.09118 A58 2.11212 -0.00008 -0.00022 -0.00029 -0.00051 2.11160 D1 0.01923 -0.00007 -0.00186 -0.00037 -0.00223 0.01700 D2 3.13276 0.00010 0.00260 0.00103 0.00363 3.13639 D3 -1.86996 -0.00007 -0.00227 -0.00054 -0.00281 -1.87277 D4 1.24357 0.00010 0.00218 0.00086 0.00304 1.24662 D5 2.22735 -0.00005 -0.00248 0.00018 -0.00230 2.22505 D6 -0.94230 0.00012 0.00198 0.00158 0.00356 -0.93874 D7 -0.01194 0.00000 0.00009 0.00009 0.00019 -0.01175 D8 2.12922 -0.00002 -0.00066 -0.00019 -0.00085 2.12837 D9 -2.00637 -0.00012 -0.00103 -0.00066 -0.00169 -2.00806 D10 1.98681 0.00013 0.00119 0.00083 0.00202 1.98883 D11 -2.15522 0.00010 0.00044 0.00055 0.00098 -2.15424 D12 -0.00763 0.00000 0.00006 0.00007 0.00014 -0.00749 D13 -2.15360 0.00001 0.00092 0.00007 0.00099 -2.15261 D14 -0.01244 -0.00001 0.00017 -0.00022 -0.00005 -0.01249 D15 2.13515 -0.00011 -0.00020 -0.00069 -0.00089 2.13426 D16 1.31307 0.00001 0.00053 -0.00054 -0.00001 1.31306 D17 -0.77401 0.00002 0.00016 0.00007 0.00023 -0.77378 D18 -3.11334 -0.00009 0.00065 -0.00057 0.00008 -3.11326 D19 -0.62383 -0.00005 0.00006 -0.00069 -0.00063 -0.62446 D20 -2.71090 -0.00005 -0.00032 -0.00008 -0.00040 -2.71130 D21 1.23295 -0.00015 0.00017 -0.00072 -0.00055 1.23240 D22 -2.80920 0.00000 0.00047 -0.00091 -0.00045 -2.80965 D23 1.38692 0.00001 0.00010 -0.00031 -0.00021 1.38670 D24 -0.95241 -0.00010 0.00058 -0.00094 -0.00036 -0.95278 D25 -0.01999 0.00012 0.00312 0.00053 0.00366 -0.01633 D26 3.06339 0.00006 0.00448 -0.00210 0.00238 3.06577 D27 -3.13406 -0.00004 -0.00125 -0.00081 -0.00206 -3.13612 D28 -0.05068 -0.00010 0.00012 -0.00345 -0.00334 -0.05401 D29 3.12813 0.00002 0.00161 -0.00097 0.00064 3.12877 D30 0.01201 -0.00012 -0.00306 -0.00047 -0.00353 0.00848 D31 0.04485 0.00009 0.00024 0.00168 0.00192 0.04677 D32 -3.07127 -0.00006 -0.00443 0.00218 -0.00225 -3.07352 D33 -2.19812 0.00004 -0.00127 0.00249 0.00121 -2.19690 D34 0.93772 0.00004 -0.00115 0.00242 0.00127 0.93898 D35 0.87894 -0.00001 0.00027 -0.00042 -0.00015 0.87879 D36 -2.26841 -0.00002 0.00038 -0.00048 -0.00010 -2.26851 D37 0.00085 0.00007 0.00170 0.00021 0.00191 0.00276 D38 -2.20758 0.00005 0.00227 -0.00010 0.00216 -2.20542 D39 1.88891 0.00007 0.00209 0.00049 0.00258 1.89148 D40 -3.11481 -0.00009 -0.00306 0.00068 -0.00237 -3.11718 D41 0.95995 -0.00010 -0.00249 0.00037 -0.00212 0.95783 D42 -1.22675 -0.00009 -0.00267 0.00096 -0.00170 -1.22845 D43 2.72174 0.00005 0.00022 -0.00003 0.00019 2.72194 D44 0.63684 0.00005 -0.00016 0.00054 0.00037 0.63721 D45 -1.22065 0.00015 -0.00027 0.00061 0.00034 -1.22031 D46 0.78742 -0.00002 -0.00028 -0.00019 -0.00047 0.78694 D47 -1.29749 -0.00002 -0.00067 0.00037 -0.00029 -1.29778 D48 3.12821 0.00009 -0.00078 0.00045 -0.00033 3.12788 D49 -1.37259 -0.00001 -0.00025 0.00028 0.00003 -1.37255 D50 2.82569 -0.00001 -0.00063 0.00084 0.00021 2.82591 D51 0.96821 0.00010 -0.00074 0.00091 0.00017 0.96838 D52 -1.04631 -0.00018 0.00006 -0.00207 -0.00201 -1.04832 D53 3.09780 -0.00007 -0.00030 -0.00081 -0.00111 3.09669 D54 0.86445 -0.00029 -0.00059 -0.00226 -0.00285 0.86159 D55 1.27787 0.00003 0.00037 -0.00035 0.00002 1.27789 D56 -1.75459 -0.00004 -0.00070 -0.00212 -0.00282 -1.75741 D57 -2.69802 -0.00002 -0.00007 -0.00032 -0.00039 -2.69841 D58 0.55270 -0.00009 -0.00114 -0.00209 -0.00323 0.54947 D59 -0.55468 0.00013 0.00040 0.00126 0.00166 -0.55302 D60 2.69604 0.00007 -0.00067 -0.00051 -0.00118 2.69486 D61 1.04191 0.00018 -0.00004 0.00213 0.00210 1.04401 D62 -3.09950 0.00007 0.00029 0.00089 0.00118 -3.09832 D63 -0.86504 0.00029 0.00056 0.00232 0.00289 -0.86215 D64 1.75312 0.00004 0.00076 0.00208 0.00284 1.75596 D65 -1.27759 -0.00003 -0.00027 0.00016 -0.00012 -1.27771 D66 -2.69560 -0.00006 0.00069 0.00048 0.00117 -2.69443 D67 0.55687 -0.00013 -0.00034 -0.00144 -0.00178 0.55509 D68 -0.55223 0.00009 0.00117 0.00203 0.00321 -0.54902 D69 2.70024 0.00001 0.00014 0.00011 0.00025 2.70050 D70 -0.00131 0.00000 -0.00004 0.00012 0.00008 -0.00124 D71 3.02715 0.00009 0.00101 0.00206 0.00307 3.03022 D72 -3.02797 -0.00009 -0.00104 -0.00199 -0.00303 -3.03100 D73 0.00049 0.00000 0.00000 -0.00004 -0.00004 0.00045 D74 -3.14102 -0.00001 0.00008 -0.00035 -0.00027 -3.14129 D75 -0.00233 -0.00003 -0.00017 -0.00070 -0.00087 -0.00320 D76 0.00643 -0.00001 -0.00003 -0.00029 -0.00033 0.00610 D77 -3.13807 -0.00002 -0.00029 -0.00064 -0.00093 -3.13899 D78 -3.13438 0.00002 -0.00005 0.00035 0.00030 -3.13409 D79 -0.00158 -0.00000 -0.00025 -0.00009 -0.00034 -0.00192 D80 0.00134 0.00001 0.00006 0.00029 0.00035 0.00170 D81 3.13415 -0.00001 -0.00013 -0.00015 -0.00028 3.13386 D82 -0.00842 0.00000 -0.00001 0.00010 0.00009 -0.00833 D83 3.13811 -0.00000 0.00000 -0.00016 -0.00015 3.13795 D84 3.13612 0.00002 0.00025 0.00045 0.00070 3.13681 D85 -0.00054 0.00001 0.00026 0.00019 0.00045 -0.00009 D86 0.00268 0.00000 0.00002 0.00009 0.00011 0.00280 D87 -3.13765 -0.00000 0.00002 -0.00006 -0.00004 -3.13770 D88 3.13932 0.00001 0.00001 0.00035 0.00036 3.13967 D89 -0.00102 0.00001 0.00000 0.00020 0.00020 -0.00082 D90 0.00522 -0.00000 0.00001 -0.00010 -0.00009 0.00513 D91 -3.13919 0.00000 -0.00004 0.00013 0.00009 -3.13910 D92 -3.13763 0.00000 0.00001 0.00006 0.00007 -3.13756 D93 0.00115 0.00001 -0.00004 0.00028 0.00024 0.00139 D94 -0.00718 -0.00000 -0.00005 -0.00009 -0.00014 -0.00733 D95 -3.13988 0.00001 0.00015 0.00035 0.00050 -3.13938 D96 3.13720 -0.00001 -0.00000 -0.00031 -0.00032 3.13689 D97 0.00451 0.00001 0.00020 0.00013 0.00033 0.00484 Item Value Threshold Converged? Maximum Force 0.001284 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.008474 0.001800 NO RMS Displacement 0.002701 0.001200 NO Predicted change in Energy=-1.277254D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001344 -0.035427 -0.013903 2 6 0 -0.002435 -0.056019 1.499527 3 7 0 1.326355 -0.051662 1.943363 4 6 0 2.249764 -0.051232 0.890073 5 8 0 3.456368 -0.035079 1.018868 6 6 0 1.483802 -0.043567 -0.415882 7 1 0 1.811492 -0.865473 -1.052624 8 6 0 1.620040 1.352219 -1.102381 9 1 0 2.624728 1.768668 -1.116038 10 8 0 0.745141 2.137329 -0.270398 11 6 0 -0.444651 1.369247 -0.532131 12 1 0 -1.306895 1.800359 -0.028591 13 6 0 -0.447741 1.276026 -2.042919 14 1 0 -1.320694 1.135879 -2.667525 15 6 0 0.846280 1.264235 -2.400071 16 1 0 1.272876 1.112638 -3.383349 17 6 0 1.695408 0.022425 3.314416 18 6 0 2.576976 1.019613 3.732863 19 6 0 2.936111 1.088030 5.077779 20 6 0 2.411015 0.175127 5.994584 21 6 0 1.524620 -0.813526 5.563426 22 6 0 1.165491 -0.897620 4.219118 23 1 0 0.476495 -1.659520 3.871982 24 1 0 1.112517 -1.523482 6.273259 25 1 0 2.690820 0.234648 7.041438 26 1 0 3.624030 1.859056 5.409465 27 1 0 2.973997 1.725011 3.011446 28 8 0 -0.979123 -0.051789 2.219689 29 1 0 -0.613292 -0.845943 -0.405989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513575 0.000000 3 N 2.363643 1.400962 0.000000 4 C 2.423389 2.333207 1.400751 0.000000 5 O 3.606080 3.492104 2.322051 1.213567 0.000000 6 C 1.536013 2.424427 2.364506 1.514026 2.439179 7 H 2.246008 3.234041 3.142226 2.151543 2.772408 8 C 2.393851 3.374238 3.366554 2.517161 3.129919 9 H 3.369214 4.131906 3.789367 2.734431 2.915982 10 O 2.310821 2.915866 3.167053 2.898341 3.705714 11 C 1.562236 2.520828 3.359095 3.361591 4.426701 12 H 2.254288 2.735489 3.775260 4.113654 5.211015 13 C 2.457335 3.810717 4.560770 4.200070 5.131823 14 H 3.187703 4.530204 5.447698 5.178214 6.146622 15 C 2.845494 4.203600 4.563713 3.811203 4.493320 16 H 3.779948 5.180217 5.452734 4.535530 5.046227 17 C 3.735092 2.486493 1.421786 2.488007 2.893757 18 C 4.667467 3.577448 2.431870 3.055362 3.041624 19 C 5.983331 4.769464 3.703347 4.393845 4.243443 20 C 6.477095 5.107221 4.200037 5.112071 5.088684 21 C 5.833730 4.406925 3.704673 4.790319 4.999064 22 C 4.474046 3.077096 2.433225 3.602022 4.029106 23 H 4.238343 2.903297 2.650857 3.823984 4.433815 24 H 6.555717 5.117136 4.578207 5.695572 5.942862 25 H 7.555400 6.168540 5.285273 6.173779 6.077020 26 H 6.791602 5.666250 4.576464 5.095363 4.784685 27 H 4.592227 3.783796 2.648035 2.860031 2.702030 28 O 2.439368 1.213495 2.321979 3.491932 4.595197 29 H 1.090158 2.151306 3.148424 3.241671 4.387466 6 7 8 9 10 6 C 0.000000 7 H 1.090115 0.000000 8 C 1.561429 2.226497 0.000000 9 H 2.253026 2.757548 1.087665 0.000000 10 O 2.307182 3.281127 1.440152 2.093768 0.000000 11 C 2.393426 3.217929 2.142060 3.149852 1.440160 12 H 3.367201 4.228432 3.149730 4.079363 2.093531 13 C 2.849462 3.266625 2.272913 3.246824 2.303615 14 H 3.784995 4.052642 3.338322 4.286477 3.319155 15 C 2.460444 2.698686 1.513422 2.250794 2.303917 16 H 3.191733 3.104079 2.319642 2.720033 3.319482 17 C 3.736878 4.457900 4.613256 4.852002 4.269276 18 C 4.420121 5.200038 4.940237 4.906649 4.542137 19 C 5.793964 6.531675 6.324256 6.238878 5.874042 20 C 6.480866 7.148805 7.237271 7.290129 6.773136 21 C 6.028816 6.622470 7.009460 7.245219 6.583967 22 C 4.723765 5.311272 5.795407 6.140224 5.435381 23 H 4.691668 5.163765 5.926428 6.422438 5.625614 24 H 6.860948 7.388511 7.932673 8.229625 7.507059 25 H 7.559492 8.215675 8.289591 8.300723 7.801846 26 H 6.491165 7.243407 6.832057 6.602194 6.373875 27 H 4.134625 4.957689 4.346923 4.142465 3.988521 28 O 3.607257 4.376945 4.445563 5.237259 3.737092 29 H 2.245375 2.509601 3.210086 4.221982 3.280798 11 12 13 14 15 11 C 0.000000 12 H 1.087600 0.000000 13 C 1.513664 2.251797 0.000000 14 H 2.319874 2.721340 1.082507 0.000000 15 C 2.273044 3.247693 1.342455 2.187186 0.000000 16 H 3.338441 4.287490 2.187228 2.690641 1.082497 17 C 4.603228 4.832243 5.904714 6.791191 5.909186 18 C 5.238574 5.462834 6.524900 7.494686 6.377150 19 C 6.555893 6.677240 7.886073 8.838123 7.766382 20 C 7.223487 7.262429 8.601507 9.480550 8.608414 21 C 6.767447 6.791209 8.130985 8.924379 8.257997 22 C 5.505054 5.606676 6.822050 7.598822 6.970594 23 H 5.423850 5.510509 6.667661 7.335482 6.929916 24 H 7.556850 7.524280 8.912377 9.640038 9.114214 25 H 8.275110 8.271547 9.667501 10.543644 9.674941 26 H 7.217801 7.340976 8.512184 9.497950 8.310149 27 H 4.936665 5.251051 6.120170 7.144379 5.833011 28 O 3.142852 2.931322 4.496142 5.041040 5.138697 29 H 2.225178 2.761599 2.685089 3.089107 3.249548 16 17 18 19 20 16 H 0.000000 17 C 6.799055 0.000000 18 C 7.235316 1.395222 0.000000 19 C 8.623088 2.405059 1.393721 0.000000 20 C 9.493150 2.778257 2.419934 1.396298 0.000000 21 C 9.155231 2.405416 2.796213 2.417452 1.396076 22 C 7.864488 1.394912 2.429920 2.795568 2.419585 23 H 7.807618 2.150713 3.407217 3.879779 3.407893 24 H 10.011239 3.388855 3.881440 3.402155 2.156161 25 H 10.557349 3.863492 3.402322 2.155083 1.085236 26 H 9.132286 3.388515 2.147553 1.085233 2.156244 27 H 6.645466 2.150669 1.084276 2.162617 3.408548 28 O 6.149912 2.890857 4.010416 4.979651 5.078815 29 H 4.032163 4.463808 5.548713 6.812506 7.152367 21 22 23 24 25 21 C 0.000000 22 C 1.393990 0.000000 23 H 2.162233 1.084302 0.000000 24 H 1.085232 2.148023 2.487802 0.000000 25 H 2.154811 3.402080 4.305410 2.484383 0.000000 26 H 3.402047 3.880799 4.964999 4.300628 2.484536 27 H 3.880394 3.406957 4.293376 4.965605 4.306066 28 O 4.246121 3.051642 2.726480 4.792939 6.066283 29 H 6.340791 4.955639 4.488940 6.931799 8.218820 26 27 28 29 26 H 0.000000 27 H 2.488174 0.000000 28 O 5.917350 4.405798 0.000000 29 H 7.687096 5.581873 2.767436 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.733166 0.960147 -0.525827 2 6 0 0.285358 1.272657 -0.214220 3 7 0 -0.467365 0.106182 -0.402469 4 6 0 0.309640 -0.976868 -0.833015 5 8 0 -0.109985 -2.094280 -1.052215 6 6 0 1.748098 -0.517757 -0.944054 7 1 0 2.141471 -0.739417 -1.936261 8 6 0 2.596628 -1.149825 0.204226 9 1 0 2.428137 -2.210102 0.378685 10 8 0 2.146524 -0.362809 1.323177 11 6 0 2.566828 0.909116 0.794394 12 1 0 2.369776 1.711077 1.502139 13 6 0 3.995333 0.633445 0.376591 14 1 0 4.785598 1.368946 0.296967 15 6 0 4.013594 -0.656629 0.005698 16 1 0 4.822256 -1.216816 -0.446029 17 6 0 -1.856284 0.013378 -0.113042 18 6 0 -2.312610 -0.996195 0.734998 19 6 0 -3.675027 -1.083392 1.015486 20 6 0 -4.568652 -0.164599 0.461498 21 6 0 -4.097603 0.844744 -0.380147 22 6 0 -2.738315 0.936166 -0.675416 23 1 0 -2.359642 1.716600 -1.325986 24 1 0 -4.788624 1.562179 -0.810854 25 1 0 -5.628176 -0.234361 0.685727 26 1 0 -4.037195 -1.868300 1.671599 27 1 0 -1.607526 -1.700521 1.162123 28 8 0 -0.159524 2.337965 0.159638 29 1 0 2.128431 1.674110 -1.248645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1547358 0.2841949 0.2569851 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1297.4806294770 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.35D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 8.92D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306970.kestrel.chem.wisc.edu/Gau-67332.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000327 -0.000073 0.000020 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(RHF) = -815.808746502 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.17182071D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 19942002943 words. Actual scratch disk usage= 15787239167 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1303611124D+00 E2= -0.3817639252D+00 alpha-beta T2 = 0.6655717068D+00 E2= -0.2063944909D+01 beta-beta T2 = 0.1303611124D+00 E2= -0.3817639252D+00 ANorm= 0.1387909915D+01 E2 = -0.2827472759D+01 EUMP2 = -0.81863621926099D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.71D-03 Max=5.74D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.52D-04 Max=1.61D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.03D-04 Max=5.62D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.29D-04 Max=2.95D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.34D-05 Max=1.05D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.00D-05 Max=7.38D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.40D-06 Max=4.08D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.71D-06 Max=1.32D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-06 Max=6.88D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.19D-07 Max=1.46D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.33D-07 Max=4.05D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.81D-08 Max=8.85D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.33D-08 Max=1.78D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.43D-09 Max=1.41D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.88D-09 Max=3.06D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.81D-10 Max=1.21D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.96D-10 Max=5.40D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.94D-11 Max=2.79D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.07D-11 Max=7.60D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 0.000090316 -0.000265312 0.000048986 2 6 -0.000279412 0.000014586 0.000279198 3 7 -0.000010061 -0.000139708 -0.000277120 4 6 0.000332817 0.000141795 0.000151633 5 8 -0.000304655 -0.000041661 -0.000068345 6 6 -0.000059604 -0.000252707 0.000052406 7 1 0.000000862 0.000019885 0.000007720 8 6 0.000043465 0.000207582 -0.000198121 9 1 -0.000018178 -0.000045705 0.000040923 10 8 -0.000024164 0.000110161 -0.000035433 11 6 -0.000110545 0.000238388 -0.000154625 12 1 0.000033524 -0.000044334 0.000022493 13 6 0.000227820 -0.000043139 0.000072919 14 1 0.000031535 0.000023001 -0.000029546 15 6 -0.000159783 -0.000042327 0.000190016 16 1 -0.000043821 0.000022295 -0.000009716 17 6 0.000009488 0.000023622 0.000171215 18 6 -0.000026642 -0.000013695 0.000050232 19 6 -0.000016814 0.000003744 -0.000059824 20 6 -0.000012102 -0.000014282 -0.000012087 21 6 -0.000000055 0.000010985 -0.000019641 22 6 0.000051382 0.000040987 0.000001646 23 1 0.000001983 0.000001151 0.000000118 24 1 0.000004716 0.000010815 -0.000013728 25 1 -0.000000650 0.000001097 -0.000005353 26 1 -0.000010489 -0.000011374 -0.000006870 27 1 0.000013007 -0.000002042 0.000004506 28 8 0.000245527 0.000010815 -0.000216703 29 1 -0.000009469 0.000035376 0.000013099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332817 RMS 0.000114263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326234 RMS 0.000050251 Search for a local minimum. Step number 5 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.40D-05 DEPred=-1.28D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 4.5216D-01 5.2081D-02 Trust test= 1.10D+00 RLast= 1.74D-02 DXMaxT set to 2.69D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00476 0.00975 0.01078 0.01149 0.01244 Eigenvalues --- 0.01357 0.01647 0.01919 0.02031 0.02199 Eigenvalues --- 0.02208 0.02210 0.02212 0.02216 0.02217 Eigenvalues --- 0.02220 0.02221 0.02887 0.03170 0.03370 Eigenvalues --- 0.04066 0.04300 0.04561 0.04959 0.05064 Eigenvalues --- 0.06063 0.06848 0.07387 0.08426 0.08748 Eigenvalues --- 0.11050 0.12115 0.14045 0.15319 0.15716 Eigenvalues --- 0.15959 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.16741 0.21324 0.21868 0.22003 0.22006 Eigenvalues --- 0.23429 0.23697 0.24820 0.24957 0.24994 Eigenvalues --- 0.25054 0.26957 0.27024 0.29270 0.29552 Eigenvalues --- 0.30478 0.33375 0.33462 0.34971 0.35054 Eigenvalues --- 0.35304 0.35342 0.35601 0.35613 0.35642 Eigenvalues --- 0.35838 0.35919 0.35952 0.36209 0.40659 Eigenvalues --- 0.41026 0.42855 0.43089 0.43908 0.47069 Eigenvalues --- 0.47201 0.47307 0.48198 0.50640 0.94037 Eigenvalues --- 1.02240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.19248848D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29487 -0.20693 -0.04110 -0.04684 Iteration 1 RMS(Cart)= 0.00200356 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86024 -0.00002 0.00002 -0.00010 -0.00009 2.86015 R2 2.90264 -0.00003 0.00019 -0.00030 -0.00010 2.90254 R3 2.95220 0.00023 0.00067 0.00058 0.00125 2.95345 R4 2.06010 -0.00003 -0.00018 0.00004 -0.00013 2.05997 R5 2.64743 -0.00001 -0.00001 -0.00003 -0.00004 2.64739 R6 2.29317 -0.00033 -0.00010 -0.00030 -0.00040 2.29278 R7 2.64704 -0.00005 -0.00006 -0.00013 -0.00018 2.64685 R8 2.68679 0.00011 0.00027 0.00011 0.00038 2.68716 R9 2.29331 -0.00031 -0.00010 -0.00028 -0.00038 2.29293 R10 2.86109 0.00000 0.00005 -0.00003 0.00001 2.86111 R11 2.06002 -0.00002 -0.00017 0.00007 -0.00011 2.05991 R12 2.95067 0.00020 0.00063 0.00045 0.00108 2.95175 R13 2.05539 -0.00003 -0.00009 -0.00005 -0.00014 2.05525 R14 2.72149 0.00003 0.00021 0.00001 0.00022 2.72171 R15 2.85995 -0.00010 0.00001 -0.00046 -0.00045 2.85950 R16 2.72151 0.00002 0.00019 -0.00003 0.00017 2.72167 R17 2.05527 -0.00003 -0.00009 -0.00005 -0.00013 2.05513 R18 2.86041 -0.00010 0.00002 -0.00050 -0.00048 2.85993 R19 2.04564 -0.00001 -0.00009 0.00004 -0.00006 2.04559 R20 2.53687 -0.00021 -0.00032 -0.00021 -0.00054 2.53634 R21 2.04562 -0.00001 -0.00010 0.00004 -0.00006 2.04557 R22 2.63659 -0.00004 -0.00015 0.00002 -0.00013 2.63646 R23 2.63600 -0.00007 -0.00017 -0.00004 -0.00021 2.63579 R24 2.63375 -0.00008 -0.00029 0.00002 -0.00026 2.63349 R25 2.04898 0.00000 -0.00014 0.00012 -0.00002 2.04896 R26 2.63862 -0.00001 -0.00024 0.00017 -0.00008 2.63854 R27 2.05079 -0.00002 -0.00011 0.00003 -0.00008 2.05071 R28 2.63820 -0.00003 -0.00027 0.00014 -0.00013 2.63807 R29 2.05080 -0.00001 -0.00009 0.00006 -0.00004 2.05076 R30 2.63426 -0.00005 -0.00026 0.00009 -0.00017 2.63409 R31 2.05079 -0.00002 -0.00011 0.00002 -0.00008 2.05071 R32 2.04903 -0.00000 -0.00015 0.00012 -0.00003 2.04900 A1 1.83798 0.00002 -0.00006 0.00013 0.00008 1.83805 A2 1.92113 -0.00000 -0.00015 -0.00003 -0.00018 1.92095 A3 1.92634 -0.00000 0.00016 -0.00016 0.00000 1.92634 A4 1.76551 -0.00002 -0.00001 -0.00006 -0.00007 1.76544 A5 2.03318 0.00001 0.00024 0.00016 0.00041 2.03359 A6 1.96951 0.00000 -0.00021 -0.00003 -0.00024 1.96927 A7 1.89059 -0.00005 0.00011 -0.00030 -0.00020 1.89038 A8 2.20852 -0.00001 -0.00024 0.00012 -0.00013 2.20839 A9 2.18385 0.00006 0.00016 0.00014 0.00030 2.18415 A10 1.96822 0.00007 -0.00008 0.00035 0.00027 1.96849 A11 2.15539 -0.00006 -0.00003 -0.00032 -0.00036 2.15504 A12 2.15794 -0.00001 0.00005 -0.00013 -0.00008 2.15786 A13 2.18419 0.00006 0.00014 0.00023 0.00036 2.18454 A14 1.89136 -0.00005 0.00012 -0.00030 -0.00018 1.89117 A15 2.20742 -0.00002 -0.00024 0.00011 -0.00014 2.20728 A16 1.83647 0.00001 -0.00008 0.00012 0.00004 1.83651 A17 2.03418 -0.00000 0.00022 0.00005 0.00027 2.03445 A18 1.76658 -0.00001 0.00004 -0.00004 0.00000 1.76658 A19 1.92617 0.00001 0.00011 0.00010 0.00021 1.92637 A20 1.91731 -0.00002 -0.00017 -0.00040 -0.00057 1.91674 A21 1.97245 0.00000 -0.00013 0.00012 -0.00001 1.97245 A22 2.01350 -0.00002 -0.00020 -0.00027 -0.00048 2.01302 A23 1.75211 0.00005 -0.00049 0.00064 0.00016 1.75227 A24 1.85502 -0.00004 0.00027 -0.00033 -0.00007 1.85495 A25 1.93872 -0.00001 0.00012 -0.00005 0.00006 1.93879 A26 2.07574 0.00006 0.00019 0.00034 0.00053 2.07626 A27 1.78898 -0.00003 0.00004 -0.00027 -0.00024 1.78874 A28 1.67715 -0.00004 0.00013 -0.00019 -0.00007 1.67708 A29 1.75524 0.00005 -0.00047 0.00087 0.00041 1.75565 A30 2.01436 -0.00002 -0.00019 -0.00021 -0.00040 2.01396 A31 1.85074 -0.00004 0.00024 -0.00054 -0.00030 1.85044 A32 1.93844 -0.00001 0.00010 0.00000 0.00010 1.93855 A33 1.78844 -0.00003 0.00004 -0.00032 -0.00028 1.78816 A34 2.07704 0.00005 0.00019 0.00029 0.00048 2.07752 A35 2.19632 0.00002 0.00024 0.00015 0.00039 2.19671 A36 1.83808 0.00004 0.00015 -0.00002 0.00013 1.83821 A37 2.24296 -0.00006 -0.00036 -0.00007 -0.00044 2.24252 A38 1.83816 0.00004 0.00015 0.00006 0.00021 1.83837 A39 2.19632 0.00002 0.00024 0.00015 0.00039 2.19671 A40 2.24306 -0.00007 -0.00037 -0.00010 -0.00047 2.24259 A41 2.08342 -0.00002 0.00003 -0.00013 -0.00010 2.08332 A42 2.08570 0.00001 0.00011 -0.00002 0.00010 2.08580 A43 2.11405 0.00001 -0.00014 0.00014 0.00000 2.11405 A44 2.07981 0.00000 0.00008 -0.00007 0.00002 2.07982 A45 2.09069 0.00001 -0.00006 0.00011 0.00005 2.09074 A46 2.11269 -0.00001 -0.00002 -0.00005 -0.00007 2.11262 A47 2.09972 -0.00000 -0.00003 0.00003 -0.00001 2.09972 A48 2.08651 -0.00000 0.00006 -0.00006 -0.00000 2.08651 A49 2.09695 0.00000 -0.00002 0.00003 0.00001 2.09696 A50 2.09323 -0.00001 0.00004 -0.00005 -0.00001 2.09322 A51 2.09504 0.00000 -0.00002 0.00002 -0.00001 2.09503 A52 2.09492 0.00000 -0.00002 0.00004 0.00001 2.09493 A53 2.09916 -0.00000 -0.00004 0.00002 -0.00002 2.09914 A54 2.09714 0.00001 -0.00002 0.00005 0.00003 2.09717 A55 2.08688 -0.00000 0.00006 -0.00007 -0.00000 2.08687 A56 2.08036 0.00000 0.00009 -0.00007 0.00002 2.08038 A57 2.09118 -0.00000 -0.00008 0.00005 -0.00003 2.09115 A58 2.11160 -0.00000 -0.00001 0.00002 0.00001 2.11161 D1 0.01700 0.00000 -0.00002 0.00050 0.00048 0.01748 D2 3.13639 -0.00001 0.00050 -0.00153 -0.00103 3.13536 D3 -1.87277 0.00002 0.00008 0.00051 0.00059 -1.87218 D4 1.24662 0.00000 0.00060 -0.00151 -0.00092 1.24570 D5 2.22505 0.00002 0.00034 0.00069 0.00103 2.22608 D6 -0.93874 0.00000 0.00086 -0.00134 -0.00048 -0.93922 D7 -0.01175 -0.00001 -0.00004 -0.00103 -0.00107 -0.01282 D8 2.12837 0.00001 0.00018 -0.00078 -0.00060 2.12777 D9 -2.00806 0.00001 0.00017 -0.00063 -0.00046 -2.00852 D10 1.98883 -0.00002 -0.00023 -0.00104 -0.00127 1.98756 D11 -2.15424 0.00000 -0.00001 -0.00079 -0.00080 -2.15504 D12 -0.00749 0.00000 -0.00002 -0.00064 -0.00066 -0.00815 D13 -2.15261 -0.00002 -0.00035 -0.00104 -0.00139 -2.15400 D14 -0.01249 -0.00000 -0.00014 -0.00079 -0.00092 -0.01342 D15 2.13426 -0.00001 -0.00015 -0.00063 -0.00078 2.13348 D16 1.31306 0.00000 -0.00030 0.00096 0.00066 1.31372 D17 -0.77378 -0.00000 -0.00003 0.00049 0.00046 -0.77332 D18 -3.11326 -0.00002 -0.00036 0.00077 0.00042 -3.11284 D19 -0.62446 -0.00000 -0.00018 0.00085 0.00067 -0.62380 D20 -2.71130 -0.00001 0.00009 0.00037 0.00047 -2.71083 D21 1.23240 -0.00003 -0.00023 0.00066 0.00043 1.23283 D22 -2.80965 0.00000 -0.00036 0.00071 0.00035 -2.80930 D23 1.38670 -0.00001 -0.00008 0.00023 0.00015 1.38685 D24 -0.95278 -0.00002 -0.00041 0.00052 0.00011 -0.95267 D25 -0.01633 0.00001 0.00008 0.00029 0.00037 -0.01597 D26 3.06577 -0.00003 -0.00117 -0.00150 -0.00266 3.06311 D27 -3.13612 0.00003 -0.00043 0.00229 0.00186 -3.13426 D28 -0.05401 -0.00001 -0.00167 0.00050 -0.00117 -0.05519 D29 3.12877 0.00000 -0.00009 0.00075 0.00066 3.12943 D30 0.00848 -0.00002 -0.00010 -0.00098 -0.00108 0.00739 D31 0.04677 0.00004 0.00116 0.00255 0.00371 0.05048 D32 -3.07352 0.00002 0.00114 0.00082 0.00196 -3.07156 D33 -2.19690 0.00003 0.00117 0.00181 0.00298 -2.19392 D34 0.93898 0.00003 0.00108 0.00158 0.00266 0.94164 D35 0.87879 -0.00001 -0.00020 -0.00016 -0.00036 0.87843 D36 -2.26851 -0.00001 -0.00030 -0.00039 -0.00069 -2.26920 D37 0.00276 0.00002 0.00008 0.00123 0.00131 0.00407 D38 -2.20542 0.00001 -0.00020 0.00103 0.00083 -2.20458 D39 1.89148 0.00001 0.00001 0.00109 0.00110 1.89258 D40 -3.11718 -0.00000 0.00006 -0.00053 -0.00047 -3.11765 D41 0.95783 -0.00001 -0.00022 -0.00073 -0.00095 0.95688 D42 -1.22845 -0.00001 -0.00001 -0.00067 -0.00068 -1.22913 D43 2.72194 0.00001 -0.00006 0.00046 0.00040 2.72234 D44 0.63721 -0.00000 0.00021 0.00024 0.00045 0.63766 D45 -1.22031 0.00003 0.00027 0.00039 0.00066 -1.21965 D46 0.78694 0.00000 0.00007 0.00048 0.00056 0.78750 D47 -1.29778 -0.00001 0.00035 0.00026 0.00061 -1.29718 D48 3.12788 0.00002 0.00041 0.00042 0.00082 3.12870 D49 -1.37255 0.00000 0.00016 0.00056 0.00072 -1.37183 D50 2.82591 -0.00001 0.00043 0.00034 0.00077 2.82668 D51 0.96838 0.00002 0.00049 0.00050 0.00099 0.96937 D52 -1.04832 0.00003 -0.00058 0.00070 0.00011 -1.04821 D53 3.09669 0.00003 -0.00012 0.00067 0.00055 3.09724 D54 0.86159 -0.00001 -0.00044 0.00046 0.00003 0.86162 D55 1.27789 0.00002 -0.00020 0.00043 0.00023 1.27813 D56 -1.75741 0.00001 -0.00036 -0.00058 -0.00093 -1.75835 D57 -2.69841 -0.00001 -0.00006 0.00001 -0.00005 -2.69846 D58 0.54947 -0.00001 -0.00022 -0.00100 -0.00122 0.54825 D59 -0.55302 -0.00001 0.00023 -0.00006 0.00017 -0.55285 D60 2.69486 -0.00002 0.00008 -0.00107 -0.00099 2.69386 D61 1.04401 -0.00003 0.00058 -0.00109 -0.00051 1.04350 D62 -3.09832 -0.00003 0.00013 -0.00083 -0.00070 -3.09902 D63 -0.86215 0.00001 0.00045 -0.00069 -0.00024 -0.86239 D64 1.75596 -0.00001 0.00033 0.00058 0.00091 1.75687 D65 -1.27771 -0.00001 0.00014 0.00002 0.00016 -1.27754 D66 -2.69443 0.00002 -0.00008 0.00125 0.00116 -2.69327 D67 0.55509 0.00002 -0.00028 0.00069 0.00041 0.55551 D68 -0.54902 0.00002 0.00020 0.00117 0.00137 -0.54765 D69 2.70050 0.00001 0.00001 0.00062 0.00062 2.70112 D70 -0.00124 0.00000 0.00003 -0.00036 -0.00033 -0.00157 D71 3.03022 0.00001 0.00024 0.00071 0.00095 3.03116 D72 -3.03100 -0.00001 -0.00022 -0.00096 -0.00118 -3.03218 D73 0.00045 0.00000 -0.00001 0.00011 0.00010 0.00056 D74 -3.14129 -0.00001 -0.00016 -0.00027 -0.00043 3.14146 D75 -0.00320 -0.00001 -0.00016 -0.00040 -0.00056 -0.00376 D76 0.00610 -0.00000 -0.00007 -0.00003 -0.00010 0.00600 D77 -3.13899 -0.00000 -0.00007 -0.00016 -0.00023 -3.13923 D78 -3.13409 0.00001 0.00015 0.00030 0.00045 -3.13363 D79 -0.00192 0.00000 0.00009 0.00021 0.00030 -0.00162 D80 0.00170 0.00000 0.00006 0.00006 0.00012 0.00182 D81 3.13386 -0.00000 -0.00001 -0.00002 -0.00003 3.13383 D82 -0.00833 0.00000 0.00003 -0.00000 0.00003 -0.00830 D83 3.13795 -0.00000 -0.00004 0.00002 -0.00003 3.13793 D84 3.13681 0.00000 0.00004 0.00013 0.00016 3.13698 D85 -0.00009 0.00000 -0.00004 0.00015 0.00011 0.00002 D86 0.00280 0.00000 0.00001 0.00001 0.00002 0.00282 D87 -3.13770 0.00000 -0.00003 0.00003 0.00001 -3.13769 D88 3.13967 0.00000 0.00009 -0.00001 0.00008 3.13975 D89 -0.00082 0.00000 0.00005 0.00001 0.00006 -0.00076 D90 0.00513 0.00000 -0.00002 0.00002 0.00000 0.00513 D91 -3.13910 0.00000 0.00005 -0.00002 0.00003 -3.13907 D92 -3.13756 0.00000 0.00001 -0.00000 0.00001 -3.13755 D93 0.00139 0.00000 0.00009 -0.00004 0.00005 0.00144 D94 -0.00733 -0.00000 -0.00001 -0.00006 -0.00007 -0.00740 D95 -3.13938 0.00000 0.00005 0.00003 0.00008 -3.13930 D96 3.13689 -0.00000 -0.00009 -0.00002 -0.00010 3.13679 D97 0.00484 0.00000 -0.00002 0.00007 0.00005 0.00489 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.008886 0.001800 NO RMS Displacement 0.002004 0.001200 NO Predicted change in Energy=-1.091607D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001332 -0.036050 -0.014093 2 6 0 -0.002449 -0.058288 1.499267 3 7 0 1.326412 -0.054940 1.942826 4 6 0 2.249823 -0.053253 0.889668 5 8 0 3.456278 -0.038283 1.018113 6 6 0 1.483695 -0.045051 -0.416195 7 1 0 1.810992 -0.866716 -1.053352 8 6 0 1.620980 1.351588 -1.102052 9 1 0 2.626159 1.766662 -1.115622 10 8 0 0.747210 2.137204 -0.269159 11 6 0 -0.443493 1.370317 -0.530735 12 1 0 -1.304972 1.801462 -0.026069 13 6 0 -0.447218 1.278410 -2.041347 14 1 0 -1.320371 1.140582 -2.666139 15 6 0 0.846342 1.265252 -2.399050 16 1 0 1.271765 1.114688 -3.382961 17 6 0 1.695392 0.020686 3.314022 18 6 0 2.575270 1.019614 3.731649 19 6 0 2.933941 1.089969 5.076446 20 6 0 2.410080 0.177201 5.994028 21 6 0 1.525413 -0.813248 5.563672 22 6 0 1.166809 -0.899253 4.219438 23 1 0 0.479068 -1.662527 3.872887 24 1 0 1.114231 -1.523099 6.274078 25 1 0 2.689533 0.238237 7.040870 26 1 0 3.620579 1.862357 5.407482 27 1 0 2.971499 1.724832 3.009638 28 8 0 -0.979033 -0.052977 2.219209 29 1 0 -0.614429 -0.845205 -0.407028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513528 0.000000 3 N 2.363414 1.400938 0.000000 4 C 2.423384 2.333316 1.400654 0.000000 5 O 3.605844 3.492092 2.322004 1.213366 0.000000 6 C 1.535958 2.424416 2.364279 1.514033 2.438928 7 H 2.246093 3.233881 3.141796 2.151655 2.772045 8 C 2.394254 3.374927 3.366953 2.517135 3.129723 9 H 3.369399 4.132513 3.789681 2.734028 2.915433 10 O 2.311801 2.917105 3.167625 2.898072 3.705248 11 C 1.562899 2.521177 3.358932 3.361256 4.426206 12 H 2.254556 2.735303 3.774514 4.112798 5.210037 13 C 2.457389 3.810581 4.560397 4.199786 5.131400 14 H 3.188213 4.530431 5.447686 5.178347 6.146528 15 C 2.845249 4.203460 4.563470 3.811021 4.493103 16 H 3.779876 5.180313 5.452983 4.536082 5.046870 17 C 3.734891 2.486411 1.421986 2.488042 2.894028 18 C 4.665852 3.576317 2.431913 3.055130 3.042795 19 C 5.981781 4.768342 3.703315 4.393641 4.244508 20 C 6.476501 5.106724 4.200055 5.112072 5.089272 21 C 5.834237 4.407234 3.704747 4.790477 4.999091 22 C 4.475069 3.077940 2.433372 3.602222 4.028823 23 H 4.240551 2.905084 2.650936 3.824255 4.433021 24 H 6.556749 5.117760 4.578236 5.695777 5.942644 25 H 7.554744 6.167986 5.285272 6.173783 6.077660 26 H 6.789431 5.664747 4.576360 5.095015 4.786020 27 H 4.589723 3.782209 2.648016 2.859489 2.703656 28 O 2.439066 1.213286 2.321954 3.491875 4.595088 29 H 1.090088 2.151214 3.148523 3.242306 4.387803 6 7 8 9 10 6 C 0.000000 7 H 1.090057 0.000000 8 C 1.562001 2.226959 0.000000 9 H 2.253159 2.757364 1.087592 0.000000 10 O 2.307870 3.281786 1.440270 2.093860 0.000000 11 C 2.393833 3.218718 2.142148 3.149912 1.440247 12 H 3.367265 4.228914 3.149812 4.079476 2.093625 13 C 2.849753 3.267600 2.272679 3.246691 2.303223 14 H 3.785598 4.054104 3.338028 4.286161 3.318683 15 C 2.460656 2.699396 1.513182 2.250855 2.303598 16 H 3.192430 3.105448 2.319616 2.720346 3.319105 17 C 3.736798 4.458116 4.612868 4.851444 4.268241 18 C 4.419237 5.199865 4.938172 4.904764 4.538422 19 C 5.793150 6.531772 6.321879 6.236533 5.869751 20 C 6.480629 7.149422 7.235760 7.288361 6.770100 21 C 6.029152 6.623399 7.009103 7.244345 6.582755 22 C 4.724317 5.312094 5.795758 6.140005 5.435405 23 H 4.692731 5.164800 5.927804 6.422971 5.627290 24 H 6.861550 7.389691 7.932711 8.228980 7.506428 25 H 7.559240 8.216397 8.287855 8.298702 7.798410 26 H 6.489969 7.243260 6.828859 6.599160 6.368362 27 H 4.133084 4.956893 4.343871 4.139901 3.983468 28 O 3.607000 4.376764 4.445632 5.237327 3.737484 29 H 2.245541 2.510152 3.210298 4.222010 3.281438 11 12 13 14 15 11 C 0.000000 12 H 1.087529 0.000000 13 C 1.513410 2.251815 0.000000 14 H 2.319837 2.721575 1.082477 0.000000 15 C 2.272733 3.247570 1.342171 2.186669 0.000000 16 H 3.338061 4.287185 2.186695 2.689548 1.082467 17 C 4.602009 4.830067 5.903611 6.790531 5.908386 18 C 5.234867 5.457839 6.521495 7.491484 6.374559 19 C 6.551803 6.671601 7.882304 8.834554 7.763493 20 C 7.220730 7.258196 8.599074 9.478547 8.606561 21 C 6.766560 6.789181 8.130351 8.924444 8.257495 22 C 5.505284 5.606058 6.822369 7.599878 6.970808 23 H 5.425969 5.512157 6.669728 7.338546 6.931375 24 H 7.556707 7.523104 8.912512 9.641055 9.114264 25 H 8.272040 8.266883 9.664772 10.541326 9.672859 26 H 7.212572 7.334046 8.507234 9.493013 8.306315 27 H 4.931743 5.244959 6.115503 7.139744 5.829358 28 O 3.142413 2.930265 4.495304 5.040607 5.137902 29 H 2.225547 2.761671 2.684902 3.089544 3.249005 16 17 18 19 20 16 H 0.000000 17 C 6.798962 0.000000 18 C 7.233661 1.395154 0.000000 19 C 8.621195 2.404892 1.393583 0.000000 20 C 9.492237 2.778076 2.419774 1.396257 0.000000 21 C 9.155518 2.405257 2.796049 2.417349 1.396006 22 C 7.865332 1.394799 2.429764 2.795393 2.419431 23 H 7.809521 2.150577 3.407036 3.879586 3.407734 24 H 10.012049 3.388650 3.881233 3.402027 2.156078 25 H 10.556253 3.863293 3.402139 2.155028 1.085217 26 H 9.129503 3.388314 2.147394 1.085191 2.156175 27 H 6.642793 2.150631 1.084264 2.162442 3.408363 28 O 6.149296 2.890777 4.008865 4.978101 5.078221 29 H 4.031760 4.464444 5.548007 6.812072 7.153076 21 22 23 24 25 21 C 0.000000 22 C 1.393900 0.000000 23 H 2.162144 1.084285 0.000000 24 H 1.085189 2.147904 2.487688 0.000000 25 H 2.154741 3.401918 4.305250 2.484321 0.000000 26 H 3.401908 3.880583 4.964764 4.300474 2.484465 27 H 3.880219 3.406808 4.293205 4.965387 4.305844 28 O 4.246844 3.053152 2.729718 4.794264 6.065607 29 H 6.342649 4.957814 4.492374 6.934334 8.219562 26 27 28 29 26 H 0.000000 27 H 2.487946 0.000000 28 O 5.915236 4.403645 0.000000 29 H 7.686008 5.580106 2.767252 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.733120 0.960649 -0.526005 2 6 0 0.285053 1.273264 -0.215937 3 7 0 -0.467343 0.106775 -0.405226 4 6 0 0.309960 -0.976406 -0.834589 5 8 0 -0.109253 -2.093523 -1.054969 6 6 0 1.748358 -0.516952 -0.945087 7 1 0 2.142287 -0.738283 -1.937084 8 6 0 2.596318 -1.149944 0.203883 9 1 0 2.427628 -2.210347 0.376930 10 8 0 2.145006 -0.364063 1.323296 11 6 0 2.565296 0.908540 0.795897 12 1 0 2.366830 1.709940 1.503773 13 6 0 3.994052 0.633473 0.379479 14 1 0 4.784762 1.368687 0.302059 15 6 0 4.012997 -0.655907 0.007241 16 1 0 4.822831 -1.215203 -0.443417 17 6 0 -1.856103 0.013364 -0.114255 18 6 0 -2.310708 -0.995349 0.735621 19 6 0 -3.672556 -1.082936 1.018058 20 6 0 -4.567417 -0.165368 0.464139 21 6 0 -4.098090 0.843093 -0.379407 22 6 0 -2.739339 0.934830 -0.676624 23 1 0 -2.361942 1.714650 -1.328641 24 1 0 -4.790032 1.559606 -0.810058 25 1 0 -5.626575 -0.235428 0.689909 26 1 0 -4.033381 -1.867211 1.675597 27 1 0 -1.604729 -1.698858 1.162586 28 8 0 -0.159686 2.338045 0.158911 29 1 0 2.129526 1.675247 -1.247465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1541199 0.2842577 0.2571090 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1297.5240661400 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.35D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 8.91D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306970.kestrel.chem.wisc.edu/Gau-67332.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000076 -0.000003 -0.000079 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(RHF) = -815.808812695 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.17245953D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 19942002943 words. Actual scratch disk usage= 15787239167 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1303522998D+00 E2= -0.3817553456D+00 alpha-beta T2 = 0.6655199195D+00 E2= -0.2063896763D+01 beta-beta T2 = 0.1303522998D+00 E2= -0.3817553456D+00 ANorm= 0.1387884908D+01 E2 = -0.2827407454D+01 EUMP2 = -0.81863622014881D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.71D-03 Max=5.73D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.52D-04 Max=1.61D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.03D-04 Max=5.62D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.29D-04 Max=2.95D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.34D-05 Max=1.06D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.99D-05 Max=7.36D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.38D-06 Max=4.09D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.70D-06 Max=1.31D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-06 Max=6.90D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.19D-07 Max=1.46D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.32D-07 Max=4.06D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.80D-08 Max=8.80D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.32D-08 Max=1.79D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.41D-09 Max=1.41D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.87D-09 Max=3.04D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.78D-10 Max=1.19D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.95D-10 Max=5.35D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.88D-11 Max=2.77D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.05D-11 Max=7.62D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 0.000116703 -0.000061711 0.000008054 2 6 -0.000082938 0.000213982 0.000014855 3 7 0.000033318 -0.000047703 0.000000559 4 6 0.000036212 -0.000148302 -0.000005854 5 8 -0.000020640 0.000070768 0.000020693 6 6 -0.000111377 0.000054982 -0.000007702 7 1 0.000010780 0.000005552 -0.000012726 8 6 -0.000023665 0.000021946 -0.000045383 9 1 0.000012405 -0.000005768 0.000010661 10 8 -0.000007174 -0.000098946 0.000050892 11 6 0.000005837 0.000073597 -0.000044350 12 1 -0.000002886 -0.000007503 0.000020763 13 6 -0.000069784 -0.000033375 0.000033664 14 1 -0.000005262 -0.000009039 -0.000009052 15 6 0.000090971 0.000009746 -0.000008927 16 1 0.000000287 -0.000004215 -0.000011062 17 6 -0.000002785 0.000015239 0.000016069 18 6 -0.000010089 0.000008909 -0.000036486 19 6 0.000019470 0.000013943 0.000015291 20 6 0.000003775 -0.000005614 0.000026911 21 6 -0.000004033 -0.000009527 0.000029577 22 6 -0.000009808 0.000004921 -0.000049031 23 1 -0.000009566 -0.000014302 -0.000008799 24 1 -0.000003537 -0.000008721 0.000007860 25 1 0.000001570 0.000001583 0.000007539 26 1 0.000007146 0.000009664 0.000005409 27 1 0.000006456 0.000010923 -0.000010541 28 8 0.000036309 -0.000073956 0.000014551 29 1 -0.000017696 0.000012928 -0.000033432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213982 RMS 0.000044867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068097 RMS 0.000016770 Search for a local minimum. Step number 6 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.88D-07 DEPred=-1.09D-06 R= 8.13D-01 TightC=F SS= 1.41D+00 RLast= 9.54D-03 DXNew= 4.5216D-01 2.8606D-02 Trust test= 8.13D-01 RLast= 9.54D-03 DXMaxT set to 2.69D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00491 0.00898 0.01085 0.01162 0.01289 Eigenvalues --- 0.01404 0.01648 0.01918 0.02028 0.02198 Eigenvalues --- 0.02208 0.02210 0.02213 0.02216 0.02217 Eigenvalues --- 0.02220 0.02221 0.02886 0.03219 0.03368 Eigenvalues --- 0.04066 0.04342 0.04573 0.04869 0.05070 Eigenvalues --- 0.06240 0.06868 0.07272 0.08371 0.08770 Eigenvalues --- 0.10982 0.12122 0.13946 0.15236 0.15722 Eigenvalues --- 0.15940 0.16000 0.16000 0.16001 0.16010 Eigenvalues --- 0.16739 0.21082 0.21862 0.21996 0.22007 Eigenvalues --- 0.23437 0.23711 0.24884 0.24983 0.25029 Eigenvalues --- 0.25768 0.26956 0.27120 0.29257 0.29275 Eigenvalues --- 0.30412 0.33364 0.34030 0.34974 0.35131 Eigenvalues --- 0.35332 0.35343 0.35603 0.35613 0.35682 Eigenvalues --- 0.35842 0.35915 0.35952 0.36265 0.40282 Eigenvalues --- 0.40970 0.42860 0.43022 0.43874 0.47054 Eigenvalues --- 0.47182 0.47268 0.49215 0.51450 0.91451 Eigenvalues --- 1.02239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-9.25635372D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.64164 0.72272 -0.26321 -0.05641 -0.04474 Iteration 1 RMS(Cart)= 0.00049840 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86015 0.00003 0.00006 -0.00006 -0.00000 2.86015 R2 2.90254 -0.00005 0.00033 -0.00044 -0.00011 2.90243 R3 2.95345 -0.00002 0.00036 -0.00027 0.00009 2.95354 R4 2.05997 0.00001 -0.00017 0.00017 0.00000 2.05997 R5 2.64739 0.00001 0.00003 -0.00004 -0.00001 2.64738 R6 2.29278 -0.00002 -0.00004 0.00004 0.00000 2.29278 R7 2.64685 -0.00001 0.00002 -0.00006 -0.00004 2.64681 R8 2.68716 0.00000 0.00023 -0.00023 0.00000 2.68717 R9 2.29293 -0.00002 -0.00005 0.00005 0.00000 2.29293 R10 2.86111 0.00003 0.00006 -0.00004 0.00002 2.86113 R11 2.05991 0.00001 -0.00018 0.00017 -0.00000 2.05991 R12 2.95175 -0.00002 0.00037 -0.00029 0.00008 2.95183 R13 2.05525 0.00001 -0.00007 0.00007 0.00001 2.05526 R14 2.72171 -0.00001 0.00014 -0.00011 0.00004 2.72175 R15 2.85950 -0.00001 0.00023 -0.00036 -0.00013 2.85937 R16 2.72167 -0.00003 0.00014 -0.00014 0.00000 2.72167 R17 2.05513 0.00001 -0.00007 0.00007 0.00001 2.05514 R18 2.85993 -0.00000 0.00025 -0.00033 -0.00008 2.85985 R19 2.04559 0.00001 -0.00010 0.00011 0.00001 2.04560 R20 2.53634 0.00007 -0.00028 0.00034 0.00006 2.53639 R21 2.04557 0.00001 -0.00010 0.00012 0.00001 2.04558 R22 2.63646 0.00002 -0.00015 0.00017 0.00002 2.63648 R23 2.63579 -0.00000 -0.00015 0.00014 -0.00001 2.63578 R24 2.63349 0.00005 -0.00027 0.00030 0.00003 2.63352 R25 2.04896 0.00002 -0.00016 0.00019 0.00003 2.04899 R26 2.63854 0.00004 -0.00028 0.00032 0.00004 2.63859 R27 2.05071 0.00001 -0.00011 0.00012 0.00001 2.05073 R28 2.63807 0.00003 -0.00029 0.00032 0.00003 2.63810 R29 2.05076 0.00001 -0.00011 0.00012 0.00001 2.05077 R30 2.63409 0.00005 -0.00027 0.00031 0.00004 2.63413 R31 2.05071 0.00001 -0.00011 0.00012 0.00001 2.05072 R32 2.04900 0.00002 -0.00017 0.00020 0.00003 2.04903 A1 1.83805 0.00001 -0.00008 0.00012 0.00004 1.83809 A2 1.92095 -0.00003 0.00001 -0.00030 -0.00028 1.92066 A3 1.92634 0.00002 0.00011 0.00012 0.00023 1.92657 A4 1.76544 0.00001 0.00001 -0.00003 -0.00002 1.76542 A5 2.03359 -0.00000 0.00014 -0.00004 0.00010 2.03369 A6 1.96927 -0.00001 -0.00019 0.00009 -0.00009 1.96918 A7 1.89038 -0.00001 0.00015 -0.00018 -0.00003 1.89035 A8 2.20839 0.00005 -0.00024 0.00034 0.00008 2.20847 A9 2.18415 -0.00003 0.00014 -0.00015 -0.00002 2.18413 A10 1.96849 0.00000 -0.00012 0.00014 0.00002 1.96850 A11 2.15504 -0.00002 0.00007 -0.00014 -0.00008 2.15496 A12 2.15786 0.00002 0.00005 -0.00002 0.00002 2.15788 A13 2.18454 -0.00003 0.00009 -0.00011 -0.00003 2.18451 A14 1.89117 0.00000 0.00016 -0.00017 -0.00001 1.89116 A15 2.20728 0.00002 -0.00023 0.00027 0.00002 2.20730 A16 1.83651 -0.00000 -0.00009 0.00009 -0.00000 1.83650 A17 2.03445 0.00001 0.00016 -0.00006 0.00010 2.03455 A18 1.76658 0.00001 0.00004 0.00003 0.00006 1.76664 A19 1.92637 -0.00000 -0.00003 0.00009 0.00005 1.92643 A20 1.91674 -0.00001 0.00013 -0.00030 -0.00017 1.91658 A21 1.97245 -0.00001 -0.00018 0.00012 -0.00006 1.97239 A22 2.01302 -0.00001 -0.00006 -0.00003 -0.00009 2.01293 A23 1.75227 -0.00003 -0.00066 0.00060 -0.00006 1.75220 A24 1.85495 0.00001 0.00028 -0.00032 -0.00004 1.85492 A25 1.93879 0.00001 0.00015 -0.00013 0.00001 1.93880 A26 2.07626 -0.00000 0.00004 0.00007 0.00011 2.07637 A27 1.78874 0.00002 0.00016 -0.00011 0.00006 1.78880 A28 1.67708 0.00002 0.00021 -0.00021 -0.00000 1.67708 A29 1.75565 -0.00003 -0.00074 0.00058 -0.00015 1.75549 A30 2.01396 -0.00001 -0.00007 -0.00005 -0.00012 2.01384 A31 1.85044 -0.00000 0.00034 -0.00033 0.00001 1.85044 A32 1.93855 0.00001 0.00011 -0.00012 -0.00000 1.93854 A33 1.78816 0.00002 0.00019 -0.00007 0.00012 1.78827 A34 2.07752 0.00001 0.00006 0.00007 0.00014 2.07766 A35 2.19671 0.00001 0.00012 -0.00003 0.00008 2.19679 A36 1.83821 -0.00001 0.00015 -0.00012 0.00003 1.83824 A37 2.24252 -0.00000 -0.00025 0.00016 -0.00010 2.24242 A38 1.83837 -0.00001 0.00012 -0.00014 -0.00002 1.83835 A39 2.19671 0.00001 0.00012 -0.00003 0.00009 2.19679 A40 2.24259 0.00000 -0.00025 0.00016 -0.00009 2.24249 A41 2.08332 0.00001 0.00007 -0.00008 -0.00000 2.08331 A42 2.08580 -0.00003 0.00010 -0.00014 -0.00004 2.08576 A43 2.11405 0.00002 -0.00018 0.00022 0.00004 2.11409 A44 2.07982 -0.00001 0.00010 -0.00012 -0.00003 2.07979 A45 2.09074 0.00001 -0.00007 0.00007 0.00000 2.09074 A46 2.11262 0.00000 -0.00003 0.00006 0.00003 2.11264 A47 2.09972 -0.00000 -0.00003 0.00003 -0.00000 2.09971 A48 2.08651 0.00000 0.00005 -0.00004 0.00001 2.08652 A49 2.09696 -0.00000 -0.00002 0.00001 -0.00001 2.09695 A50 2.09322 -0.00000 0.00005 -0.00004 0.00001 2.09323 A51 2.09503 0.00000 -0.00002 0.00002 -0.00001 2.09503 A52 2.09493 0.00000 -0.00003 0.00003 -0.00000 2.09493 A53 2.09914 -0.00000 -0.00004 0.00003 -0.00001 2.09913 A54 2.09717 0.00000 -0.00002 0.00002 -0.00000 2.09717 A55 2.08687 0.00000 0.00006 -0.00005 0.00001 2.08688 A56 2.08038 -0.00000 0.00010 -0.00012 -0.00001 2.08037 A57 2.09115 -0.00000 -0.00006 0.00004 -0.00002 2.09112 A58 2.11161 0.00000 -0.00004 0.00008 0.00004 2.11165 D1 0.01748 -0.00002 -0.00015 -0.00033 -0.00047 0.01701 D2 3.13536 0.00002 0.00075 0.00003 0.00078 3.13614 D3 -1.87218 -0.00003 -0.00012 -0.00023 -0.00035 -1.87252 D4 1.24570 0.00002 0.00078 0.00013 0.00091 1.24661 D5 2.22608 -0.00000 0.00003 -0.00022 -0.00018 2.22590 D6 -0.93922 0.00004 0.00093 0.00014 0.00107 -0.93815 D7 -0.01282 0.00002 0.00037 0.00012 0.00049 -0.01233 D8 2.12777 0.00003 0.00035 0.00026 0.00061 2.12838 D9 -2.00852 0.00003 0.00024 0.00040 0.00064 -2.00788 D10 1.98756 -0.00000 0.00035 -0.00017 0.00018 1.98774 D11 -2.15504 -0.00000 0.00034 -0.00003 0.00031 -2.15473 D12 -0.00815 0.00000 0.00023 0.00011 0.00034 -0.00781 D13 -2.15400 -0.00001 0.00020 -0.00010 0.00010 -2.15390 D14 -0.01342 -0.00001 0.00019 0.00004 0.00023 -0.01319 D15 2.13348 -0.00001 0.00008 0.00018 0.00026 2.13374 D16 1.31372 -0.00000 -0.00056 0.00014 -0.00042 1.31330 D17 -0.77332 0.00001 -0.00018 -0.00007 -0.00025 -0.77357 D18 -3.11284 0.00001 -0.00053 0.00018 -0.00035 -3.11319 D19 -0.62380 -0.00001 -0.00048 0.00012 -0.00035 -0.62415 D20 -2.71083 0.00001 -0.00010 -0.00009 -0.00019 -2.71102 D21 1.23283 0.00000 -0.00044 0.00016 -0.00028 1.23255 D22 -2.80930 -0.00001 -0.00055 0.00014 -0.00041 -2.80970 D23 1.38685 0.00001 -0.00017 -0.00007 -0.00024 1.38661 D24 -0.95267 0.00001 -0.00051 0.00018 -0.00033 -0.95300 D25 -0.01597 0.00001 -0.00016 0.00043 0.00027 -0.01569 D26 3.06311 0.00000 -0.00044 0.00003 -0.00041 3.06270 D27 -3.13426 -0.00003 -0.00104 0.00007 -0.00096 -3.13522 D28 -0.05519 -0.00004 -0.00132 -0.00032 -0.00164 -0.05682 D29 3.12943 -0.00004 -0.00053 -0.00070 -0.00123 3.12820 D30 0.00739 0.00000 0.00040 -0.00035 0.00005 0.00745 D31 0.05048 -0.00003 -0.00025 -0.00030 -0.00055 0.04993 D32 -3.07156 0.00001 0.00068 0.00006 0.00074 -3.07082 D33 -2.19392 0.00001 0.00022 0.00048 0.00070 -2.19322 D34 0.94164 0.00001 0.00025 0.00037 0.00063 0.94227 D35 0.87843 -0.00000 -0.00009 0.00004 -0.00005 0.87837 D36 -2.26920 -0.00000 -0.00006 -0.00006 -0.00012 -2.26932 D37 0.00407 -0.00002 -0.00047 0.00012 -0.00035 0.00373 D38 -2.20458 -0.00002 -0.00058 0.00008 -0.00050 -2.20508 D39 1.89258 -0.00001 -0.00042 0.00007 -0.00034 1.89224 D40 -3.11765 0.00002 0.00047 0.00049 0.00096 -3.11669 D41 0.95688 0.00002 0.00036 0.00045 0.00081 0.95769 D42 -1.22913 0.00003 0.00052 0.00044 0.00096 -1.22817 D43 2.72234 -0.00001 -0.00020 -0.00011 -0.00031 2.72203 D44 0.63766 -0.00000 0.00008 -0.00032 -0.00024 0.63742 D45 -1.21965 -0.00001 0.00006 -0.00033 -0.00027 -1.21991 D46 0.78750 -0.00001 -0.00016 -0.00012 -0.00028 0.78722 D47 -1.29718 -0.00000 0.00013 -0.00033 -0.00021 -1.29738 D48 3.12870 -0.00001 0.00011 -0.00034 -0.00023 3.12847 D49 -1.37183 -0.00000 -0.00009 -0.00009 -0.00018 -1.37201 D50 2.82668 0.00001 0.00020 -0.00031 -0.00011 2.82656 D51 0.96937 -0.00000 0.00018 -0.00032 -0.00014 0.96923 D52 -1.04821 -0.00002 -0.00078 0.00077 -0.00001 -1.04822 D53 3.09724 -0.00000 -0.00039 0.00052 0.00013 3.09736 D54 0.86162 -0.00002 -0.00063 0.00058 -0.00005 0.86157 D55 1.27813 -0.00001 -0.00030 0.00005 -0.00025 1.27788 D56 -1.75835 -0.00000 -0.00021 0.00019 -0.00001 -1.75836 D57 -2.69846 -0.00001 -0.00007 -0.00025 -0.00032 -2.69878 D58 0.54825 -0.00001 0.00002 -0.00010 -0.00008 0.54817 D59 -0.55285 0.00001 0.00028 -0.00047 -0.00019 -0.55304 D60 2.69386 0.00002 0.00037 -0.00032 0.00005 2.69391 D61 1.04350 0.00002 0.00093 -0.00069 0.00024 1.04374 D62 -3.09902 -0.00000 0.00047 -0.00046 0.00001 -3.09901 D63 -0.86239 0.00003 0.00073 -0.00049 0.00025 -0.86214 D64 1.75687 0.00000 0.00019 -0.00026 -0.00007 1.75680 D65 -1.27754 0.00000 0.00008 -0.00030 -0.00022 -1.27777 D66 -2.69327 -0.00002 -0.00044 0.00025 -0.00019 -2.69346 D67 0.55551 -0.00003 -0.00055 0.00020 -0.00035 0.55516 D68 -0.54765 0.00001 -0.00010 0.00008 -0.00002 -0.54767 D69 2.70112 0.00001 -0.00021 0.00003 -0.00017 2.70095 D70 -0.00157 0.00001 0.00016 0.00016 0.00032 -0.00125 D71 3.03116 0.00000 0.00009 -0.00001 0.00008 3.03125 D72 -3.03218 0.00001 0.00002 0.00013 0.00014 -3.03204 D73 0.00056 -0.00000 -0.00005 -0.00004 -0.00009 0.00047 D74 3.14146 0.00000 -0.00002 -0.00004 -0.00006 3.14141 D75 -0.00376 -0.00000 -0.00001 -0.00004 -0.00006 -0.00382 D76 0.00600 0.00000 -0.00005 0.00007 0.00001 0.00602 D77 -3.13923 0.00000 -0.00005 0.00006 0.00001 -3.13921 D78 -3.13363 -0.00000 0.00000 0.00006 0.00007 -3.13357 D79 -0.00162 0.00000 -0.00004 0.00014 0.00010 -0.00152 D80 0.00182 -0.00000 0.00004 -0.00004 -0.00001 0.00181 D81 3.13383 0.00000 -0.00001 0.00003 0.00003 3.13386 D82 -0.00830 -0.00000 0.00003 -0.00004 -0.00001 -0.00831 D83 3.13793 0.00000 -0.00005 0.00005 0.00000 3.13793 D84 3.13698 -0.00000 0.00002 -0.00003 -0.00001 3.13697 D85 0.00002 0.00000 -0.00005 0.00005 0.00000 0.00002 D86 0.00282 0.00000 0.00001 -0.00001 0.00000 0.00282 D87 -3.13769 0.00000 -0.00003 0.00004 0.00001 -3.13768 D88 3.13975 -0.00000 0.00009 -0.00010 -0.00001 3.13974 D89 -0.00076 -0.00000 0.00004 -0.00005 -0.00000 -0.00076 D90 0.00513 0.00000 -0.00003 0.00004 0.00001 0.00514 D91 -3.13907 -0.00000 0.00005 -0.00005 -0.00001 -3.13908 D92 -3.13755 -0.00000 0.00001 -0.00002 -0.00000 -3.13755 D93 0.00144 -0.00000 0.00009 -0.00011 -0.00002 0.00142 D94 -0.00740 0.00000 0.00001 -0.00001 -0.00001 -0.00740 D95 -3.13930 -0.00000 0.00005 -0.00009 -0.00004 -3.13933 D96 3.13679 0.00000 -0.00007 0.00008 0.00001 3.13679 D97 0.00489 -0.00000 -0.00003 0.00000 -0.00002 0.00487 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002150 0.001800 NO RMS Displacement 0.000498 0.001200 YES Predicted change in Energy=-3.457203D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001211 -0.036338 -0.014151 2 6 0 -0.002518 -0.058446 1.499211 3 7 0 1.326374 -0.055704 1.942667 4 6 0 2.249709 -0.054200 0.889471 5 8 0 3.456163 -0.038511 1.017876 6 6 0 1.483488 -0.045391 -0.416348 7 1 0 1.810696 -0.866748 -1.053944 8 6 0 1.621074 1.351609 -1.101500 9 1 0 2.626333 1.766513 -1.114586 10 8 0 0.747235 2.136856 -0.268300 11 6 0 -0.443500 1.370228 -0.530493 12 1 0 -1.305019 1.801183 -0.025728 13 6 0 -0.446945 1.278759 -2.041089 14 1 0 -1.319931 1.141072 -2.666157 15 6 0 0.846698 1.265961 -2.398619 16 1 0 1.272201 1.115826 -3.382569 17 6 0 1.695395 0.020345 3.313830 18 6 0 2.575227 1.019461 3.731137 19 6 0 2.933870 1.090246 5.075935 20 6 0 2.410010 0.177731 5.993803 21 6 0 1.525376 -0.812896 5.563738 22 6 0 1.166811 -0.899335 4.219501 23 1 0 0.479126 -1.662757 3.873121 24 1 0 1.114209 -1.522544 6.274364 25 1 0 2.689433 0.239112 7.040639 26 1 0 3.620469 1.862768 5.406762 27 1 0 2.971432 1.724469 3.008889 28 8 0 -0.979032 -0.053826 2.219255 29 1 0 -0.614758 -0.845270 -0.407223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513528 0.000000 3 N 2.363382 1.400934 0.000000 4 C 2.423344 2.333309 1.400633 0.000000 5 O 3.605798 3.492070 2.321967 1.213369 0.000000 6 C 1.535901 2.424407 2.364264 1.514046 2.438952 7 H 2.246105 3.234146 3.141980 2.151704 2.772359 8 C 2.394302 3.374612 3.366650 2.517032 3.129176 9 H 3.369346 4.131981 3.789085 2.733695 2.914468 10 O 2.311691 2.916432 3.167191 2.898032 3.704694 11 C 1.562947 2.520967 3.358907 3.361349 4.425986 12 H 2.254518 2.734990 3.774499 4.112923 5.209840 13 C 2.457397 3.810428 4.560238 4.199632 5.130957 14 H 3.188235 4.530421 5.447611 5.178175 6.146103 15 C 2.845438 4.203368 4.563294 3.810879 4.492593 16 H 3.780097 5.180309 5.452848 4.535946 5.046394 17 C 3.734827 2.486355 1.421987 2.488040 2.893990 18 C 4.665561 3.576052 2.431920 3.055123 3.042555 19 C 5.981526 4.768105 3.703324 4.393667 4.244375 20 C 6.476392 5.106607 4.200055 5.112113 5.089307 21 C 5.834293 4.407271 3.704739 4.790517 4.999247 22 C 4.475176 3.078052 2.433340 3.602224 4.028964 23 H 4.240817 2.905382 2.650868 3.824211 4.433210 24 H 6.556905 5.117886 4.578235 5.695830 5.942876 25 H 7.554633 6.167865 5.285277 6.173836 6.077715 26 H 6.789104 5.664456 4.576391 5.095063 4.785831 27 H 4.589273 3.781837 2.648029 2.859455 2.703182 28 O 2.439116 1.213286 2.321939 3.491861 4.595051 29 H 1.090089 2.151377 3.148554 3.242280 4.387956 6 7 8 9 10 6 C 0.000000 7 H 1.090056 0.000000 8 C 1.562041 2.226955 0.000000 9 H 2.253137 2.757355 1.087595 0.000000 10 O 2.307853 3.281741 1.440288 2.093887 0.000000 11 C 2.393802 3.218611 2.142162 3.149933 1.440248 12 H 3.367223 4.228802 3.149829 4.079503 2.093625 13 C 2.849514 3.267201 2.272628 3.246745 2.303298 14 H 3.785300 4.053566 3.337961 4.286205 3.318808 15 C 2.460598 2.699239 1.513113 2.250866 2.303608 16 H 3.192418 3.105329 2.319608 2.720444 3.319151 17 C 3.736770 4.458439 4.612259 4.850425 4.267351 18 C 4.418985 5.199932 4.937116 4.903237 4.537138 19 C 5.792965 6.531980 6.320795 6.234938 5.868356 20 C 6.480606 7.149885 7.234898 7.286990 6.768820 21 C 6.029282 6.624049 7.008540 7.243305 6.581732 22 C 4.724468 5.312708 5.795356 6.139171 5.434598 23 H 4.692991 5.165528 5.927673 6.422431 5.626750 24 H 6.861777 7.390485 7.932279 8.228062 7.505487 25 H 7.559225 8.216896 8.286946 8.297266 7.797060 26 H 6.489712 7.243360 6.827616 6.597389 6.366861 27 H 4.132629 4.956645 4.342556 4.138104 3.982095 28 O 3.607004 4.376900 4.445584 5.237059 3.737247 29 H 2.245557 2.510286 3.210490 4.222138 3.281372 11 12 13 14 15 11 C 0.000000 12 H 1.087532 0.000000 13 C 1.513366 2.251865 0.000000 14 H 2.319850 2.721733 1.082484 0.000000 15 C 2.272746 3.247608 1.342201 2.186654 0.000000 16 H 3.338066 4.287208 2.186682 2.689430 1.082474 17 C 4.601725 4.829754 5.903253 6.790322 5.907954 18 C 5.234238 5.457238 6.520687 7.490822 6.373577 19 C 6.551111 6.670876 7.881464 8.833878 7.762481 20 C 7.220181 7.257534 8.598485 9.478154 8.605866 21 C 6.766251 6.788717 8.130096 8.924401 8.257201 22 C 5.505130 5.605775 6.822264 7.599963 6.970688 23 H 5.426053 5.512085 6.669934 7.338953 6.931611 24 H 7.556499 7.522699 8.912422 9.641204 9.114163 25 H 8.271440 8.266151 9.664135 10.540893 9.672108 26 H 7.211757 7.333225 8.506198 9.492124 8.305056 27 H 4.930970 5.244313 6.114429 7.138788 5.828024 28 O 3.142585 2.930406 4.495490 5.040957 5.138082 29 H 2.225524 2.761470 2.684992 3.089596 3.249432 16 17 18 19 20 16 H 0.000000 17 C 6.798598 0.000000 18 C 7.232702 1.395164 0.000000 19 C 8.620213 2.404895 1.393598 0.000000 20 C 9.491627 2.778075 2.419807 1.396280 0.000000 21 C 9.155352 2.405261 2.796094 2.417386 1.396020 22 C 7.865332 1.394794 2.429797 2.795426 2.419455 23 H 7.809900 2.150569 3.407065 3.879633 3.407785 24 H 10.012109 3.388664 3.881285 3.402069 2.156096 25 H 10.555587 3.863298 3.402174 2.155050 1.085223 26 H 9.128232 3.388333 2.147421 1.085198 2.156196 27 H 6.641428 2.150651 1.084278 2.162482 3.408418 28 O 6.149518 2.890701 4.008801 4.977983 5.078034 29 H 4.032269 4.464564 5.547905 6.812048 7.153243 21 22 23 24 25 21 C 0.000000 22 C 1.393921 0.000000 23 H 2.162195 1.084298 0.000000 24 H 1.085196 2.147934 2.487762 0.000000 25 H 2.154759 3.401949 4.305314 2.484340 0.000000 26 H 3.401945 3.880624 4.964818 4.300514 2.484480 27 H 3.880277 3.406844 4.293226 4.965451 4.305905 28 O 4.246623 3.052951 2.729497 4.794027 6.065409 29 H 6.342996 4.958174 4.492907 6.934813 8.219745 26 27 28 29 26 H 0.000000 27 H 2.488006 0.000000 28 O 5.915145 4.403637 0.000000 29 H 7.685899 5.579798 2.767213 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.733179 0.960890 -0.526011 2 6 0 0.285110 1.273352 -0.215800 3 7 0 -0.467270 0.106981 -0.405858 4 6 0 0.310084 -0.976014 -0.835527 5 8 0 -0.108950 -2.093304 -1.055385 6 6 0 1.748553 -0.516578 -0.945343 7 1 0 2.142986 -0.737853 -1.937151 8 6 0 2.595827 -1.149946 0.203980 9 1 0 2.426647 -2.210310 0.376809 10 8 0 2.144155 -0.364001 1.323226 11 6 0 2.565063 0.908520 0.796119 12 1 0 2.366461 1.709928 1.503952 13 6 0 3.993815 0.633161 0.380036 14 1 0 4.784756 1.368152 0.302758 15 6 0 4.012661 -0.656307 0.007986 16 1 0 4.822596 -1.215721 -0.442359 17 6 0 -1.855940 0.013349 -0.114525 18 6 0 -2.310184 -0.995558 0.735330 19 6 0 -3.671957 -1.083296 1.018160 20 6 0 -4.567064 -0.165681 0.464661 21 6 0 -4.098065 0.842976 -0.378858 22 6 0 -2.739391 0.934857 -0.676475 23 1 0 -2.362206 1.714793 -1.328498 24 1 0 -4.790200 1.559512 -0.809180 25 1 0 -5.626153 -0.235856 0.690746 26 1 0 -4.032540 -1.867708 1.675682 27 1 0 -1.603996 -1.699080 1.161960 28 8 0 -0.159881 2.338208 0.158538 29 1 0 2.129795 1.675703 -1.247144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1539756 0.2842970 0.2571456 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1297.5531953608 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.35D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 8.90D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306970.kestrel.chem.wisc.edu/Gau-67332.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000059 0.000009 -0.000013 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(RHF) = -815.808802094 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.17243557D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 19942002943 words. Actual scratch disk usage= 15787239167 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1303538012D+00 E2= -0.3817578136D+00 alpha-beta T2 = 0.6655245740D+00 E2= -0.2063902685D+01 beta-beta T2 = 0.1303538012D+00 E2= -0.3817578136D+00 ANorm= 0.1387887667D+01 E2 = -0.2827418312D+01 EUMP2 = -0.81863622040614D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.71D-03 Max=5.73D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.52D-04 Max=1.61D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.03D-04 Max=5.63D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.29D-04 Max=2.95D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.34D-05 Max=1.06D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.99D-05 Max=7.37D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.39D-06 Max=4.10D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.71D-06 Max=1.32D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-06 Max=6.90D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.19D-07 Max=1.46D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.32D-07 Max=4.06D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.80D-08 Max=8.81D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.32D-08 Max=1.79D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.41D-09 Max=1.41D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.88D-09 Max=3.06D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.79D-10 Max=1.21D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.95D-10 Max=5.35D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.91D-11 Max=2.77D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.06D-11 Max=7.61D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 0.000073647 0.000003597 -0.000011032 2 6 -0.000078566 0.000002746 0.000012856 3 7 0.000029946 -0.000027677 0.000012156 4 6 0.000037636 0.000020675 0.000005300 5 8 -0.000014304 -0.000002993 0.000010852 6 6 -0.000071530 0.000008564 -0.000004570 7 1 0.000001601 0.000001685 -0.000014736 8 6 -0.000011771 0.000023930 -0.000004010 9 1 0.000007947 -0.000003175 0.000006596 10 8 -0.000007745 -0.000076506 0.000012662 11 6 0.000018340 0.000039884 -0.000019008 12 1 -0.000005056 -0.000002730 0.000008528 13 6 -0.000051260 0.000001516 0.000006832 14 1 -0.000006020 -0.000004962 0.000000152 15 6 0.000047829 -0.000006084 -0.000021593 16 1 0.000004083 -0.000006033 -0.000003369 17 6 -0.000000428 0.000015756 0.000006054 18 6 -0.000008967 0.000003662 -0.000020304 19 6 0.000017662 0.000013595 0.000018376 20 6 -0.000000234 -0.000005150 0.000013491 21 6 -0.000001735 -0.000008121 0.000019631 22 6 -0.000007037 -0.000000550 -0.000030315 23 1 -0.000003821 -0.000006709 -0.000002867 24 1 -0.000002013 -0.000005358 0.000004665 25 1 0.000000794 0.000001141 0.000003466 26 1 0.000004116 0.000006075 0.000003232 27 1 0.000003325 0.000004441 -0.000002440 28 8 0.000035727 0.000004329 0.000001429 29 1 -0.000012164 0.000004453 -0.000012034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078566 RMS 0.000021804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044748 RMS 0.000010628 Search for a local minimum. Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.57D-07 DEPred=-3.46D-07 R= 7.44D-01 Trust test= 7.44D-01 RLast= 4.12D-03 DXMaxT set to 2.69D-01 ITU= 0 1 1 1 -1 1 0 Eigenvalues --- 0.00495 0.00991 0.01091 0.01161 0.01361 Eigenvalues --- 0.01640 0.01915 0.01986 0.02044 0.02198 Eigenvalues --- 0.02208 0.02210 0.02213 0.02216 0.02217 Eigenvalues --- 0.02220 0.02221 0.02884 0.03337 0.03504 Eigenvalues --- 0.04039 0.04497 0.04740 0.04831 0.05246 Eigenvalues --- 0.06220 0.06954 0.07188 0.08228 0.08842 Eigenvalues --- 0.10963 0.12151 0.13829 0.15338 0.15725 Eigenvalues --- 0.15951 0.15999 0.16000 0.16000 0.16011 Eigenvalues --- 0.16744 0.20653 0.21873 0.22001 0.22013 Eigenvalues --- 0.23510 0.23873 0.24881 0.24983 0.25096 Eigenvalues --- 0.25637 0.26969 0.27288 0.29242 0.29390 Eigenvalues --- 0.30741 0.33401 0.34311 0.34975 0.35172 Eigenvalues --- 0.35340 0.35360 0.35603 0.35613 0.35685 Eigenvalues --- 0.35841 0.35913 0.35952 0.36063 0.40650 Eigenvalues --- 0.41042 0.42843 0.43008 0.43849 0.47064 Eigenvalues --- 0.47195 0.47292 0.48386 0.51578 0.93183 Eigenvalues --- 1.02259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.24802386D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97633 0.05471 0.04696 -0.05187 -0.01322 RFO-DIIS coefs: -0.01290 Iteration 1 RMS(Cart)= 0.00039476 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86015 0.00003 0.00000 0.00007 0.00007 2.86022 R2 2.90243 -0.00003 0.00005 -0.00018 -0.00013 2.90230 R3 2.95354 -0.00000 0.00022 -0.00013 0.00009 2.95363 R4 2.05997 0.00001 -0.00005 0.00006 0.00001 2.05998 R5 2.64738 0.00002 -0.00001 0.00006 0.00006 2.64744 R6 2.29278 -0.00003 -0.00003 -0.00001 -0.00004 2.29274 R7 2.64681 0.00000 -0.00002 0.00002 -0.00000 2.64681 R8 2.68717 0.00001 0.00008 -0.00004 0.00005 2.68721 R9 2.29293 -0.00001 -0.00003 0.00001 -0.00002 2.29291 R10 2.86113 0.00004 0.00001 0.00010 0.00011 2.86125 R11 2.05991 0.00001 -0.00005 0.00006 0.00001 2.05992 R12 2.95183 -0.00002 0.00020 -0.00019 0.00001 2.95184 R13 2.05526 0.00001 -0.00003 0.00004 0.00001 2.05527 R14 2.72175 -0.00002 0.00007 -0.00010 -0.00003 2.72172 R15 2.85937 0.00001 -0.00001 -0.00001 -0.00003 2.85934 R16 2.72167 -0.00003 0.00006 -0.00013 -0.00007 2.72160 R17 2.05514 0.00001 -0.00003 0.00004 0.00001 2.05515 R18 2.85985 0.00001 -0.00001 -0.00002 -0.00003 2.85982 R19 2.04560 0.00001 -0.00003 0.00004 0.00001 2.04561 R20 2.53639 0.00004 -0.00010 0.00017 0.00007 2.53646 R21 2.04558 0.00001 -0.00003 0.00004 0.00001 2.04559 R22 2.63648 0.00002 -0.00004 0.00007 0.00003 2.63651 R23 2.63578 0.00000 -0.00005 0.00005 -0.00001 2.63577 R24 2.63352 0.00004 -0.00008 0.00015 0.00006 2.63358 R25 2.04899 0.00001 -0.00004 0.00006 0.00002 2.04901 R26 2.63859 0.00002 -0.00007 0.00012 0.00005 2.63864 R27 2.05073 0.00001 -0.00003 0.00005 0.00002 2.05075 R28 2.63810 0.00002 -0.00008 0.00011 0.00003 2.63813 R29 2.05077 0.00000 -0.00003 0.00004 0.00001 2.05078 R30 2.63413 0.00003 -0.00007 0.00013 0.00005 2.63418 R31 2.05072 0.00001 -0.00003 0.00005 0.00002 2.05074 R32 2.04903 0.00001 -0.00004 0.00007 0.00002 2.04905 A1 1.83809 0.00001 -0.00002 0.00005 0.00004 1.83813 A2 1.92066 -0.00001 -0.00005 -0.00001 -0.00006 1.92060 A3 1.92657 0.00000 0.00004 0.00005 0.00010 1.92667 A4 1.76542 0.00000 -0.00000 0.00001 0.00000 1.76542 A5 2.03369 0.00000 0.00008 -0.00000 0.00008 2.03376 A6 1.96918 -0.00001 -0.00006 -0.00010 -0.00016 1.96902 A7 1.89035 -0.00000 0.00003 -0.00006 -0.00003 1.89032 A8 2.20847 0.00003 -0.00007 0.00018 0.00011 2.20858 A9 2.18413 -0.00002 0.00005 -0.00012 -0.00008 2.18405 A10 1.96850 -0.00001 -0.00002 0.00002 0.00000 1.96851 A11 2.15496 -0.00001 -0.00001 -0.00008 -0.00009 2.15486 A12 2.15788 0.00002 0.00001 0.00005 0.00006 2.15794 A13 2.18451 -0.00001 0.00005 -0.00008 -0.00003 2.18448 A14 1.89116 0.00000 0.00003 -0.00005 -0.00002 1.89115 A15 2.20730 0.00001 -0.00007 0.00013 0.00005 2.20735 A16 1.83650 0.00000 -0.00002 0.00003 0.00001 1.83651 A17 2.03455 0.00000 0.00007 -0.00000 0.00007 2.03461 A18 1.76664 0.00001 0.00001 0.00003 0.00004 1.76668 A19 1.92643 0.00000 0.00004 0.00007 0.00011 1.92654 A20 1.91658 -0.00001 -0.00007 -0.00008 -0.00015 1.91643 A21 1.97239 -0.00001 -0.00003 -0.00006 -0.00009 1.97230 A22 2.01293 -0.00001 -0.00007 -0.00003 -0.00010 2.01283 A23 1.75220 -0.00002 -0.00012 -0.00005 -0.00017 1.75203 A24 1.85492 0.00001 0.00008 -0.00009 -0.00001 1.85491 A25 1.93880 0.00001 0.00003 -0.00001 0.00002 1.93882 A26 2.07637 -0.00000 0.00006 0.00005 0.00012 2.07649 A27 1.78880 0.00001 -0.00000 0.00012 0.00012 1.78892 A28 1.67708 0.00002 0.00003 0.00002 0.00005 1.67713 A29 1.75549 -0.00002 -0.00011 -0.00004 -0.00015 1.75534 A30 2.01384 -0.00000 -0.00006 -0.00003 -0.00009 2.01374 A31 1.85044 0.00001 0.00006 -0.00009 -0.00002 1.85042 A32 1.93854 0.00001 0.00003 0.00000 0.00003 1.93857 A33 1.78827 0.00001 -0.00000 0.00012 0.00011 1.78839 A34 2.07766 -0.00000 0.00006 0.00004 0.00010 2.07776 A35 2.19679 0.00000 0.00008 -0.00005 0.00002 2.19682 A36 1.83824 -0.00001 0.00004 -0.00005 -0.00001 1.83823 A37 2.24242 0.00001 -0.00011 0.00009 -0.00003 2.24239 A38 1.83835 -0.00001 0.00005 -0.00006 -0.00001 1.83834 A39 2.19679 0.00000 0.00008 -0.00004 0.00003 2.19683 A40 2.24249 0.00001 -0.00012 0.00008 -0.00003 2.24246 A41 2.08331 0.00003 0.00000 0.00008 0.00008 2.08340 A42 2.08576 -0.00003 0.00003 -0.00013 -0.00010 2.08566 A43 2.11409 0.00000 -0.00004 0.00006 0.00002 2.11411 A44 2.07979 -0.00000 0.00002 -0.00003 -0.00001 2.07979 A45 2.09074 0.00000 -0.00002 0.00003 0.00001 2.09075 A46 2.11264 -0.00000 -0.00001 0.00000 -0.00001 2.11264 A47 2.09971 -0.00000 -0.00001 -0.00000 -0.00001 2.09970 A48 2.08652 0.00000 0.00002 -0.00000 0.00001 2.08653 A49 2.09695 0.00000 -0.00001 0.00001 -0.00000 2.09694 A50 2.09323 0.00000 0.00001 -0.00000 0.00001 2.09323 A51 2.09503 -0.00000 -0.00001 -0.00000 -0.00001 2.09502 A52 2.09493 0.00000 -0.00001 0.00001 0.00000 2.09493 A53 2.09913 -0.00000 -0.00001 -0.00000 -0.00001 2.09912 A54 2.09717 0.00000 -0.00001 0.00001 0.00000 2.09717 A55 2.08688 0.00000 0.00002 -0.00001 0.00001 2.08689 A56 2.08037 0.00000 0.00002 -0.00002 0.00001 2.08038 A57 2.09112 -0.00000 -0.00002 0.00001 -0.00001 2.09111 A58 2.11165 -0.00000 0.00000 0.00001 0.00001 2.11166 D1 0.01701 0.00000 0.00005 -0.00003 0.00002 0.01703 D2 3.13614 -0.00000 0.00003 -0.00007 -0.00004 3.13610 D3 -1.87252 -0.00000 0.00009 -0.00006 0.00002 -1.87250 D4 1.24661 -0.00000 0.00006 -0.00010 -0.00004 1.24657 D5 2.22590 0.00001 0.00017 0.00003 0.00020 2.22610 D6 -0.93815 0.00001 0.00015 -0.00001 0.00014 -0.93801 D7 -0.01233 -0.00000 -0.00005 -0.00010 -0.00016 -0.01249 D8 2.12838 0.00001 0.00002 0.00001 0.00004 2.12842 D9 -2.00788 0.00000 0.00003 -0.00004 -0.00001 -2.00789 D10 1.98774 -0.00001 -0.00012 -0.00009 -0.00021 1.98753 D11 -2.15473 0.00000 -0.00004 0.00002 -0.00002 -2.15475 D12 -0.00781 0.00000 -0.00003 -0.00003 -0.00007 -0.00787 D13 -2.15390 -0.00001 -0.00015 -0.00021 -0.00036 -2.15426 D14 -0.01319 -0.00000 -0.00007 -0.00009 -0.00017 -0.01335 D15 2.13374 -0.00000 -0.00007 -0.00015 -0.00022 2.13352 D16 1.31330 0.00000 -0.00006 0.00007 0.00002 1.31332 D17 -0.77357 0.00001 0.00001 0.00011 0.00012 -0.77345 D18 -3.11319 0.00001 -0.00008 0.00016 0.00008 -3.11311 D19 -0.62415 -0.00000 -0.00002 0.00001 -0.00001 -0.62416 D20 -2.71102 0.00000 0.00005 0.00005 0.00010 -2.71092 D21 1.23255 0.00001 -0.00004 0.00010 0.00006 1.23261 D22 -2.80970 -0.00000 -0.00008 0.00007 -0.00002 -2.80972 D23 1.38661 0.00000 -0.00001 0.00010 0.00009 1.38670 D24 -0.95300 0.00000 -0.00011 0.00015 0.00005 -0.95296 D25 -0.01569 0.00000 -0.00003 0.00018 0.00015 -0.01555 D26 3.06270 0.00000 -0.00045 0.00014 -0.00031 3.06239 D27 -3.13522 0.00000 -0.00001 0.00021 0.00020 -3.13502 D28 -0.05682 0.00000 -0.00043 0.00017 -0.00026 -0.05708 D29 3.12820 0.00000 -0.00000 -0.00019 -0.00020 3.12801 D30 0.00745 -0.00000 -0.00001 -0.00025 -0.00025 0.00719 D31 0.04993 0.00000 0.00042 -0.00015 0.00027 0.05020 D32 -3.07082 -0.00000 0.00042 -0.00021 0.00021 -3.07061 D33 -2.19322 0.00001 0.00040 0.00039 0.00080 -2.19243 D34 0.94227 0.00001 0.00037 0.00042 0.00079 0.94306 D35 0.87837 0.00000 -0.00007 0.00035 0.00029 0.87866 D36 -2.26932 0.00000 -0.00010 0.00038 0.00028 -2.26904 D37 0.00373 0.00000 0.00004 0.00021 0.00025 0.00397 D38 -2.20508 -0.00000 -0.00005 0.00015 0.00009 -2.20499 D39 1.89224 0.00001 0.00001 0.00022 0.00023 1.89247 D40 -3.11669 0.00000 0.00004 0.00016 0.00019 -3.11649 D41 0.95769 -0.00001 -0.00006 0.00009 0.00004 0.95773 D42 -1.22817 0.00001 0.00001 0.00017 0.00018 -1.22799 D43 2.72203 -0.00001 -0.00000 -0.00003 -0.00003 2.72200 D44 0.63742 -0.00000 0.00008 0.00003 0.00011 0.63753 D45 -1.21991 -0.00001 0.00010 -0.00006 0.00004 -1.21987 D46 0.78722 -0.00001 0.00005 -0.00005 -0.00000 0.78722 D47 -1.29738 -0.00000 0.00012 0.00001 0.00013 -1.29725 D48 3.12847 -0.00001 0.00015 -0.00008 0.00007 3.12854 D49 -1.37201 -0.00000 0.00007 -0.00004 0.00003 -1.37199 D50 2.82656 0.00000 0.00015 0.00001 0.00016 2.82673 D51 0.96923 -0.00000 0.00017 -0.00008 0.00010 0.96933 D52 -1.04822 -0.00001 -0.00015 -0.00004 -0.00019 -1.04841 D53 3.09736 0.00000 -0.00001 0.00003 0.00001 3.09738 D54 0.86157 -0.00001 -0.00011 -0.00011 -0.00022 0.86135 D55 1.27788 -0.00000 -0.00004 0.00007 0.00003 1.27790 D56 -1.75836 -0.00000 -0.00011 0.00022 0.00011 -1.75825 D57 -2.69878 -0.00001 -0.00001 -0.00001 -0.00002 -2.69880 D58 0.54817 -0.00000 -0.00008 0.00014 0.00006 0.54823 D59 -0.55304 0.00001 0.00007 0.00011 0.00018 -0.55286 D60 2.69391 0.00001 -0.00000 0.00026 0.00026 2.69417 D61 1.04374 0.00001 0.00013 0.00002 0.00015 1.04389 D62 -3.09901 0.00000 0.00001 -0.00004 -0.00003 -3.09904 D63 -0.86214 0.00001 0.00010 0.00009 0.00019 -0.86195 D64 1.75680 0.00000 0.00011 -0.00020 -0.00009 1.75671 D65 -1.27777 0.00000 0.00005 0.00000 0.00005 -1.27771 D66 -2.69346 -0.00001 0.00001 -0.00023 -0.00022 -2.69368 D67 0.55516 -0.00001 -0.00005 -0.00003 -0.00008 0.55508 D68 -0.54767 0.00001 0.00008 -0.00010 -0.00002 -0.54769 D69 2.70095 0.00001 0.00002 0.00010 0.00012 2.70107 D70 -0.00125 -0.00000 -0.00001 -0.00004 -0.00005 -0.00131 D71 3.03125 -0.00000 0.00008 -0.00021 -0.00013 3.03112 D72 -3.03204 0.00000 -0.00008 0.00017 0.00009 -3.03194 D73 0.00047 0.00000 0.00000 0.00001 0.00001 0.00048 D74 3.14141 0.00000 -0.00006 0.00006 0.00000 3.14141 D75 -0.00382 0.00000 -0.00006 0.00004 -0.00001 -0.00384 D76 0.00602 0.00000 -0.00002 0.00003 0.00001 0.00603 D77 -3.13921 0.00000 -0.00002 0.00002 -0.00000 -3.13922 D78 -3.13357 -0.00000 0.00005 -0.00007 -0.00002 -3.13359 D79 -0.00152 0.00000 0.00003 0.00002 0.00005 -0.00147 D80 0.00181 -0.00000 0.00002 -0.00005 -0.00003 0.00178 D81 3.13386 0.00000 -0.00000 0.00005 0.00005 3.13390 D82 -0.00831 0.00000 0.00001 -0.00000 0.00001 -0.00830 D83 3.13793 0.00000 -0.00001 0.00003 0.00002 3.13795 D84 3.13697 0.00000 0.00001 0.00001 0.00002 3.13699 D85 0.00002 0.00000 -0.00001 0.00004 0.00003 0.00005 D86 0.00282 -0.00000 0.00000 -0.00001 -0.00000 0.00282 D87 -3.13768 -0.00000 -0.00001 0.00001 0.00000 -3.13768 D88 3.13974 -0.00000 0.00003 -0.00004 -0.00001 3.13972 D89 -0.00076 -0.00000 0.00002 -0.00002 -0.00001 -0.00077 D90 0.00514 -0.00000 -0.00001 -0.00001 -0.00001 0.00512 D91 -3.13908 -0.00000 0.00002 -0.00004 -0.00003 -3.13910 D92 -3.13755 -0.00000 0.00000 -0.00002 -0.00002 -3.13757 D93 0.00142 -0.00000 0.00003 -0.00006 -0.00003 0.00139 D94 -0.00740 0.00000 -0.00000 0.00003 0.00003 -0.00737 D95 -3.13933 -0.00000 0.00002 -0.00006 -0.00004 -3.13938 D96 3.13679 0.00000 -0.00003 0.00007 0.00004 3.13684 D97 0.00487 -0.00000 -0.00001 -0.00003 -0.00003 0.00483 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001553 0.001800 YES RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-6.050685D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5135 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5359 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5629 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0901 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4009 -DE/DX = 0.0 ! ! R6 R(2,28) 1.2133 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4006 -DE/DX = 0.0 ! ! R8 R(3,17) 1.422 -DE/DX = 0.0 ! ! R9 R(4,5) 1.2134 -DE/DX = 0.0 ! ! R10 R(4,6) 1.514 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0901 -DE/DX = 0.0 ! ! R12 R(6,8) 1.562 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0876 -DE/DX = 0.0 ! ! R14 R(8,10) 1.4403 -DE/DX = 0.0 ! ! R15 R(8,15) 1.5131 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4402 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0875 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5134 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0825 -DE/DX = 0.0 ! ! R20 R(13,15) 1.3422 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0825 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3952 -DE/DX = 0.0 ! ! R23 R(17,22) 1.3948 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3936 -DE/DX = 0.0 ! ! R25 R(18,27) 1.0843 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3963 -DE/DX = 0.0 ! ! R27 R(19,26) 1.0852 -DE/DX = 0.0 ! ! R28 R(20,21) 1.396 -DE/DX = 0.0 ! ! R29 R(20,25) 1.0852 -DE/DX = 0.0 ! ! R30 R(21,22) 1.3939 -DE/DX = 0.0 ! ! R31 R(21,24) 1.0852 -DE/DX = 0.0 ! ! R32 R(22,23) 1.0843 -DE/DX = 0.0 ! ! A1 A(2,1,6) 105.3151 -DE/DX = 0.0 ! ! A2 A(2,1,11) 110.0459 -DE/DX = 0.0 ! ! A3 A(2,1,29) 110.3843 -DE/DX = 0.0 ! ! A4 A(6,1,11) 101.1509 -DE/DX = 0.0 ! ! A5 A(6,1,29) 116.5217 -DE/DX = 0.0 ! ! A6 A(11,1,29) 112.8255 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.3091 -DE/DX = 0.0 ! ! A8 A(1,2,28) 126.5361 -DE/DX = 0.0 ! ! A9 A(3,2,28) 125.1414 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.787 -DE/DX = 0.0 ! ! A11 A(2,3,17) 123.4699 -DE/DX = 0.0 ! ! A12 A(4,3,17) 123.6373 -DE/DX = 0.0 ! ! A13 A(3,4,5) 125.1633 -DE/DX = 0.0 ! ! A14 A(3,4,6) 108.3557 -DE/DX = 0.0 ! ! A15 A(5,4,6) 126.4689 -DE/DX = 0.0 ! ! A16 A(1,6,4) 105.2239 -DE/DX = 0.0 ! ! A17 A(1,6,7) 116.571 -DE/DX = 0.0 ! ! A18 A(1,6,8) 101.221 -DE/DX = 0.0 ! ! A19 A(4,6,7) 110.3761 -DE/DX = 0.0 ! ! A20 A(4,6,8) 109.8117 -DE/DX = 0.0 ! ! A21 A(7,6,8) 113.0096 -DE/DX = 0.0 ! ! A22 A(6,8,9) 115.3325 -DE/DX = 0.0 ! ! A23 A(6,8,10) 100.3939 -DE/DX = 0.0 ! ! A24 A(6,8,15) 106.2789 -DE/DX = 0.0 ! ! A25 A(9,8,10) 111.085 -DE/DX = 0.0 ! ! A26 A(9,8,15) 118.9675 -DE/DX = 0.0 ! ! A27 A(10,8,15) 102.4904 -DE/DX = 0.0 ! ! A28 A(8,10,11) 96.0896 -DE/DX = 0.0 ! ! A29 A(1,11,10) 100.5824 -DE/DX = 0.0 ! ! A30 A(1,11,12) 115.3842 -DE/DX = 0.0 ! ! A31 A(1,11,13) 106.0225 -DE/DX = 0.0 ! ! A32 A(10,11,12) 111.0704 -DE/DX = 0.0 ! ! A33 A(10,11,13) 102.4606 -DE/DX = 0.0 ! ! A34 A(12,11,13) 119.041 -DE/DX = 0.0 ! ! A35 A(11,13,14) 125.867 -DE/DX = 0.0 ! ! A36 A(11,13,15) 105.3236 -DE/DX = 0.0 ! ! A37 A(14,13,15) 128.4814 -DE/DX = 0.0 ! ! A38 A(8,15,13) 105.3296 -DE/DX = 0.0 ! ! A39 A(8,15,16) 125.867 -DE/DX = 0.0 ! ! A40 A(13,15,16) 128.4855 -DE/DX = 0.0 ! ! A41 A(3,17,18) 119.3651 -DE/DX = 0.0 ! ! A42 A(3,17,22) 119.5053 -DE/DX = 0.0 ! ! A43 A(18,17,22) 121.1286 -DE/DX = 0.0 ! ! A44 A(17,18,19) 119.1634 -DE/DX = 0.0 ! ! A45 A(17,18,27) 119.7906 -DE/DX = 0.0 ! ! A46 A(19,18,27) 121.0456 -DE/DX = 0.0 ! ! A47 A(18,19,20) 120.3048 -DE/DX = 0.0 ! ! A48 A(18,19,26) 119.5486 -DE/DX = 0.0 ! ! A49 A(20,19,26) 120.1461 -DE/DX = 0.0 ! ! A50 A(19,20,21) 119.933 -DE/DX = 0.0 ! ! A51 A(19,20,25) 120.0362 -DE/DX = 0.0 ! ! A52 A(21,20,25) 120.0308 -DE/DX = 0.0 ! ! A53 A(20,21,22) 120.2712 -DE/DX = 0.0 ! ! A54 A(20,21,24) 120.1589 -DE/DX = 0.0 ! ! A55 A(22,21,24) 119.5697 -DE/DX = 0.0 ! ! A56 A(17,22,21) 119.1965 -DE/DX = 0.0 ! ! A57 A(17,22,23) 119.8126 -DE/DX = 0.0 ! ! A58 A(21,22,23) 120.9887 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.9745 -DE/DX = 0.0 ! ! D2 D(6,1,2,28) 179.6876 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -107.2877 -DE/DX = 0.0 ! ! D4 D(11,1,2,28) 71.4253 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) 127.5347 -DE/DX = 0.0 ! ! D6 D(29,1,2,28) -53.7523 -DE/DX = 0.0 ! ! D7 D(2,1,6,4) -0.7067 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 121.9472 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -115.043 -DE/DX = 0.0 ! ! D10 D(11,1,6,4) 113.889 -DE/DX = 0.0 ! ! D11 D(11,1,6,7) -123.4571 -DE/DX = 0.0 ! ! D12 D(11,1,6,8) -0.4473 -DE/DX = 0.0 ! ! D13 D(29,1,6,4) -123.4094 -DE/DX = 0.0 ! ! D14 D(29,1,6,7) -0.7556 -DE/DX = 0.0 ! ! D15 D(29,1,6,8) 122.2542 -DE/DX = 0.0 ! ! D16 D(2,1,11,10) 75.2464 -DE/DX = 0.0 ! ! D17 D(2,1,11,12) -44.3223 -DE/DX = 0.0 ! ! D18 D(2,1,11,13) -178.3725 -DE/DX = 0.0 ! ! D19 D(6,1,11,10) -35.7612 -DE/DX = 0.0 ! ! D20 D(6,1,11,12) -155.3299 -DE/DX = 0.0 ! ! D21 D(6,1,11,13) 70.6199 -DE/DX = 0.0 ! ! D22 D(29,1,11,10) -160.9842 -DE/DX = 0.0 ! ! D23 D(29,1,11,12) 79.4471 -DE/DX = 0.0 ! ! D24 D(29,1,11,13) -54.6031 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -0.8991 -DE/DX = 0.0 ! ! D26 D(1,2,3,17) 175.4797 -DE/DX = 0.0 ! ! D27 D(28,2,3,4) -179.6346 -DE/DX = 0.0 ! ! D28 D(28,2,3,17) -3.2558 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 179.2329 -DE/DX = 0.0 ! ! D30 D(2,3,4,6) 0.4267 -DE/DX = 0.0 ! ! D31 D(17,3,4,5) 2.8611 -DE/DX = 0.0 ! ! D32 D(17,3,4,6) -175.9451 -DE/DX = 0.0 ! ! D33 D(2,3,17,18) -125.6624 -DE/DX = 0.0 ! ! D34 D(2,3,17,22) 53.9881 -DE/DX = 0.0 ! ! D35 D(4,3,17,18) 50.3271 -DE/DX = 0.0 ! ! D36 D(4,3,17,22) -130.0225 -DE/DX = 0.0 ! ! D37 D(3,4,6,1) 0.2134 -DE/DX = 0.0 ! ! D38 D(3,4,6,7) -126.3417 -DE/DX = 0.0 ! ! D39 D(3,4,6,8) 108.4173 -DE/DX = 0.0 ! ! D40 D(5,4,6,1) -178.573 -DE/DX = 0.0 ! ! D41 D(5,4,6,7) 54.8719 -DE/DX = 0.0 ! ! D42 D(5,4,6,8) -70.3691 -DE/DX = 0.0 ! ! D43 D(1,6,8,9) 155.9606 -DE/DX = 0.0 ! ! D44 D(1,6,8,10) 36.5215 -DE/DX = 0.0 ! ! D45 D(1,6,8,15) -69.8959 -DE/DX = 0.0 ! ! D46 D(4,6,8,9) 45.1045 -DE/DX = 0.0 ! ! D47 D(4,6,8,10) -74.3346 -DE/DX = 0.0 ! ! D48 D(4,6,8,15) 179.2481 -DE/DX = 0.0 ! ! D49 D(7,6,8,9) -78.6107 -DE/DX = 0.0 ! ! D50 D(7,6,8,10) 161.9502 -DE/DX = 0.0 ! ! D51 D(7,6,8,15) 55.5329 -DE/DX = 0.0 ! ! D52 D(6,8,10,11) -60.0583 -DE/DX = 0.0 ! ! D53 D(9,8,10,11) 177.4658 -DE/DX = 0.0 ! ! D54 D(15,8,10,11) 49.3641 -DE/DX = 0.0 ! ! D55 D(6,8,15,13) 73.2169 -DE/DX = 0.0 ! ! D56 D(6,8,15,16) -100.7465 -DE/DX = 0.0 ! ! D57 D(9,8,15,13) -154.6286 -DE/DX = 0.0 ! ! D58 D(9,8,15,16) 31.408 -DE/DX = 0.0 ! ! D59 D(10,8,15,13) -31.6867 -DE/DX = 0.0 ! ! D60 D(10,8,15,16) 154.3499 -DE/DX = 0.0 ! ! D61 D(8,10,11,1) 59.8018 -DE/DX = 0.0 ! ! D62 D(8,10,11,12) -177.5601 -DE/DX = 0.0 ! ! D63 D(8,10,11,13) -49.3971 -DE/DX = 0.0 ! ! D64 D(1,11,13,14) 100.6572 -DE/DX = 0.0 ! ! D65 D(1,11,13,15) -73.2107 -DE/DX = 0.0 ! ! D66 D(10,11,13,14) -154.3239 -DE/DX = 0.0 ! ! D67 D(10,11,13,15) 31.8082 -DE/DX = 0.0 ! ! D68 D(12,11,13,14) -31.3792 -DE/DX = 0.0 ! ! D69 D(12,11,13,15) 154.7529 -DE/DX = 0.0 ! ! D70 D(11,13,15,8) -0.0718 -DE/DX = 0.0 ! ! D71 D(11,13,15,16) 173.6778 -DE/DX = 0.0 ! ! D72 D(14,13,15,8) -173.7228 -DE/DX = 0.0 ! ! D73 D(14,13,15,16) 0.0268 -DE/DX = 0.0 ! ! D74 D(3,17,18,19) 179.9894 -DE/DX = 0.0 ! ! D75 D(3,17,18,27) -0.2191 -DE/DX = 0.0 ! ! D76 D(22,17,18,19) 0.3447 -DE/DX = 0.0 ! ! D77 D(22,17,18,27) -179.8637 -DE/DX = 0.0 ! ! D78 D(3,17,22,21) -179.5403 -DE/DX = 0.0 ! ! D79 D(3,17,22,23) -0.0873 -DE/DX = 0.0 ! ! D80 D(18,17,22,21) 0.1038 -DE/DX = 0.0 ! ! D81 D(18,17,22,23) 179.5568 -DE/DX = 0.0 ! ! D82 D(17,18,19,20) -0.4761 -DE/DX = 0.0 ! ! D83 D(17,18,19,26) 179.7901 -DE/DX = 0.0 ! ! D84 D(27,18,19,20) 179.735 -DE/DX = 0.0 ! ! D85 D(27,18,19,26) 0.0012 -DE/DX = 0.0 ! ! D86 D(18,19,20,21) 0.1616 -DE/DX = 0.0 ! ! D87 D(18,19,20,25) -179.7758 -DE/DX = 0.0 ! ! D88 D(26,19,20,21) 179.8937 -DE/DX = 0.0 ! ! D89 D(26,19,20,25) -0.0436 -DE/DX = 0.0 ! ! D90 D(19,20,21,22) 0.2944 -DE/DX = 0.0 ! ! D91 D(19,20,21,24) -179.8558 -DE/DX = 0.0 ! ! D92 D(25,20,21,22) -179.7683 -DE/DX = 0.0 ! ! D93 D(25,20,21,24) 0.0815 -DE/DX = 0.0 ! ! D94 D(20,21,22,17) -0.4242 -DE/DX = 0.0 ! ! D95 D(20,21,22,23) -179.8705 -DE/DX = 0.0 ! ! D96 D(24,21,22,17) 179.7251 -DE/DX = 0.0 ! ! D97 D(24,21,22,23) 0.2788 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001211 -0.036338 -0.014151 2 6 0 -0.002518 -0.058446 1.499211 3 7 0 1.326374 -0.055704 1.942667 4 6 0 2.249709 -0.054200 0.889471 5 8 0 3.456163 -0.038511 1.017876 6 6 0 1.483488 -0.045391 -0.416348 7 1 0 1.810696 -0.866748 -1.053944 8 6 0 1.621074 1.351609 -1.101500 9 1 0 2.626333 1.766513 -1.114586 10 8 0 0.747235 2.136856 -0.268300 11 6 0 -0.443500 1.370228 -0.530493 12 1 0 -1.305019 1.801183 -0.025728 13 6 0 -0.446945 1.278759 -2.041089 14 1 0 -1.319931 1.141072 -2.666157 15 6 0 0.846698 1.265961 -2.398619 16 1 0 1.272201 1.115826 -3.382569 17 6 0 1.695395 0.020345 3.313830 18 6 0 2.575227 1.019461 3.731137 19 6 0 2.933870 1.090246 5.075935 20 6 0 2.410010 0.177731 5.993803 21 6 0 1.525376 -0.812896 5.563738 22 6 0 1.166811 -0.899335 4.219501 23 1 0 0.479126 -1.662757 3.873121 24 1 0 1.114209 -1.522544 6.274364 25 1 0 2.689433 0.239112 7.040639 26 1 0 3.620469 1.862768 5.406762 27 1 0 2.971432 1.724469 3.008889 28 8 0 -0.979032 -0.053826 2.219255 29 1 0 -0.614758 -0.845270 -0.407223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513528 0.000000 3 N 2.363382 1.400934 0.000000 4 C 2.423344 2.333309 1.400633 0.000000 5 O 3.605798 3.492070 2.321967 1.213369 0.000000 6 C 1.535901 2.424407 2.364264 1.514046 2.438952 7 H 2.246105 3.234146 3.141980 2.151704 2.772359 8 C 2.394302 3.374612 3.366650 2.517032 3.129176 9 H 3.369346 4.131981 3.789085 2.733695 2.914468 10 O 2.311691 2.916432 3.167191 2.898032 3.704694 11 C 1.562947 2.520967 3.358907 3.361349 4.425986 12 H 2.254518 2.734990 3.774499 4.112923 5.209840 13 C 2.457397 3.810428 4.560238 4.199632 5.130957 14 H 3.188235 4.530421 5.447611 5.178175 6.146103 15 C 2.845438 4.203368 4.563294 3.810879 4.492593 16 H 3.780097 5.180309 5.452848 4.535946 5.046394 17 C 3.734827 2.486355 1.421987 2.488040 2.893990 18 C 4.665561 3.576052 2.431920 3.055123 3.042555 19 C 5.981526 4.768105 3.703324 4.393667 4.244375 20 C 6.476392 5.106607 4.200055 5.112113 5.089307 21 C 5.834293 4.407271 3.704739 4.790517 4.999247 22 C 4.475176 3.078052 2.433340 3.602224 4.028964 23 H 4.240817 2.905382 2.650868 3.824211 4.433210 24 H 6.556905 5.117886 4.578235 5.695830 5.942876 25 H 7.554633 6.167865 5.285277 6.173836 6.077715 26 H 6.789104 5.664456 4.576391 5.095063 4.785831 27 H 4.589273 3.781837 2.648029 2.859455 2.703182 28 O 2.439116 1.213286 2.321939 3.491861 4.595051 29 H 1.090089 2.151377 3.148554 3.242280 4.387956 6 7 8 9 10 6 C 0.000000 7 H 1.090056 0.000000 8 C 1.562041 2.226955 0.000000 9 H 2.253137 2.757355 1.087595 0.000000 10 O 2.307853 3.281741 1.440288 2.093887 0.000000 11 C 2.393802 3.218611 2.142162 3.149933 1.440248 12 H 3.367223 4.228802 3.149829 4.079503 2.093625 13 C 2.849514 3.267201 2.272628 3.246745 2.303298 14 H 3.785300 4.053566 3.337961 4.286205 3.318808 15 C 2.460598 2.699239 1.513113 2.250866 2.303608 16 H 3.192418 3.105329 2.319608 2.720444 3.319151 17 C 3.736770 4.458439 4.612259 4.850425 4.267351 18 C 4.418985 5.199932 4.937116 4.903237 4.537138 19 C 5.792965 6.531980 6.320795 6.234938 5.868356 20 C 6.480606 7.149885 7.234898 7.286990 6.768820 21 C 6.029282 6.624049 7.008540 7.243305 6.581732 22 C 4.724468 5.312708 5.795356 6.139171 5.434598 23 H 4.692991 5.165528 5.927673 6.422431 5.626750 24 H 6.861777 7.390485 7.932279 8.228062 7.505487 25 H 7.559225 8.216896 8.286946 8.297266 7.797060 26 H 6.489712 7.243360 6.827616 6.597389 6.366861 27 H 4.132629 4.956645 4.342556 4.138104 3.982095 28 O 3.607004 4.376900 4.445584 5.237059 3.737247 29 H 2.245557 2.510286 3.210490 4.222138 3.281372 11 12 13 14 15 11 C 0.000000 12 H 1.087532 0.000000 13 C 1.513366 2.251865 0.000000 14 H 2.319850 2.721733 1.082484 0.000000 15 C 2.272746 3.247608 1.342201 2.186654 0.000000 16 H 3.338066 4.287208 2.186682 2.689430 1.082474 17 C 4.601725 4.829754 5.903253 6.790322 5.907954 18 C 5.234238 5.457238 6.520687 7.490822 6.373577 19 C 6.551111 6.670876 7.881464 8.833878 7.762481 20 C 7.220181 7.257534 8.598485 9.478154 8.605866 21 C 6.766251 6.788717 8.130096 8.924401 8.257201 22 C 5.505130 5.605775 6.822264 7.599963 6.970688 23 H 5.426053 5.512085 6.669934 7.338953 6.931611 24 H 7.556499 7.522699 8.912422 9.641204 9.114163 25 H 8.271440 8.266151 9.664135 10.540893 9.672108 26 H 7.211757 7.333225 8.506198 9.492124 8.305056 27 H 4.930970 5.244313 6.114429 7.138788 5.828024 28 O 3.142585 2.930406 4.495490 5.040957 5.138082 29 H 2.225524 2.761470 2.684992 3.089596 3.249432 16 17 18 19 20 16 H 0.000000 17 C 6.798598 0.000000 18 C 7.232702 1.395164 0.000000 19 C 8.620213 2.404895 1.393598 0.000000 20 C 9.491627 2.778075 2.419807 1.396280 0.000000 21 C 9.155352 2.405261 2.796094 2.417386 1.396020 22 C 7.865332 1.394794 2.429797 2.795426 2.419455 23 H 7.809900 2.150569 3.407065 3.879633 3.407785 24 H 10.012109 3.388664 3.881285 3.402069 2.156096 25 H 10.555587 3.863298 3.402174 2.155050 1.085223 26 H 9.128232 3.388333 2.147421 1.085198 2.156196 27 H 6.641428 2.150651 1.084278 2.162482 3.408418 28 O 6.149518 2.890701 4.008801 4.977983 5.078034 29 H 4.032269 4.464564 5.547905 6.812048 7.153243 21 22 23 24 25 21 C 0.000000 22 C 1.393921 0.000000 23 H 2.162195 1.084298 0.000000 24 H 1.085196 2.147934 2.487762 0.000000 25 H 2.154759 3.401949 4.305314 2.484340 0.000000 26 H 3.401945 3.880624 4.964818 4.300514 2.484480 27 H 3.880277 3.406844 4.293226 4.965451 4.305905 28 O 4.246623 3.052951 2.729497 4.794027 6.065409 29 H 6.342996 4.958174 4.492907 6.934813 8.219745 26 27 28 29 26 H 0.000000 27 H 2.488006 0.000000 28 O 5.915145 4.403637 0.000000 29 H 7.685899 5.579798 2.767213 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.733179 0.960890 -0.526011 2 6 0 0.285110 1.273352 -0.215800 3 7 0 -0.467270 0.106981 -0.405858 4 6 0 0.310084 -0.976014 -0.835527 5 8 0 -0.108950 -2.093304 -1.055385 6 6 0 1.748553 -0.516578 -0.945343 7 1 0 2.142986 -0.737853 -1.937151 8 6 0 2.595827 -1.149946 0.203980 9 1 0 2.426647 -2.210310 0.376809 10 8 0 2.144155 -0.364001 1.323226 11 6 0 2.565063 0.908520 0.796119 12 1 0 2.366461 1.709928 1.503952 13 6 0 3.993815 0.633161 0.380036 14 1 0 4.784756 1.368152 0.302758 15 6 0 4.012661 -0.656307 0.007986 16 1 0 4.822596 -1.215721 -0.442359 17 6 0 -1.855940 0.013349 -0.114525 18 6 0 -2.310184 -0.995558 0.735330 19 6 0 -3.671957 -1.083296 1.018160 20 6 0 -4.567064 -0.165681 0.464661 21 6 0 -4.098065 0.842976 -0.378858 22 6 0 -2.739391 0.934857 -0.676475 23 1 0 -2.362206 1.714793 -1.328498 24 1 0 -4.790200 1.559512 -0.809180 25 1 0 -5.626153 -0.235856 0.690746 26 1 0 -4.032540 -1.867708 1.675682 27 1 0 -1.603996 -1.699080 1.161960 28 8 0 -0.159881 2.338208 0.158538 29 1 0 2.129795 1.675703 -1.247144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1539756 0.2842970 0.2571456 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.58404 -20.55451 -20.55434 -15.62982 -11.38078 Alpha occ. eigenvalues -- -11.38076 -11.31869 -11.31865 -11.28445 -11.27406 Alpha occ. eigenvalues -- -11.27344 -11.25993 -11.25825 -11.24207 -11.24137 Alpha occ. eigenvalues -- -11.23992 -11.23904 -11.23822 -1.43346 -1.41718 Alpha occ. eigenvalues -- -1.40321 -1.29012 -1.16228 -1.13060 -1.08386 Alpha occ. eigenvalues -- -1.04241 -1.02251 -1.01243 -0.92026 -0.87808 Alpha occ. eigenvalues -- -0.85075 -0.82316 -0.81869 -0.78000 -0.77214 Alpha occ. eigenvalues -- -0.74470 -0.71889 -0.69841 -0.68391 -0.66943 Alpha occ. eigenvalues -- -0.65029 -0.64634 -0.62112 -0.61107 -0.60244 Alpha occ. eigenvalues -- -0.59334 -0.58489 -0.58332 -0.56599 -0.56321 Alpha occ. eigenvalues -- -0.54002 -0.53405 -0.52201 -0.51074 -0.50498 Alpha occ. eigenvalues -- -0.49749 -0.46231 -0.45858 -0.43502 -0.42850 Alpha occ. eigenvalues -- -0.37962 -0.33862 -0.33121 Alpha virt. eigenvalues -- 0.05175 0.06477 0.06689 0.06994 0.08019 Alpha virt. eigenvalues -- 0.08254 0.08480 0.09217 0.09820 0.10003 Alpha virt. eigenvalues -- 0.10403 0.10876 0.11295 0.11541 0.11866 Alpha virt. eigenvalues -- 0.12152 0.13172 0.13357 0.13967 0.14383 Alpha virt. eigenvalues -- 0.14847 0.15169 0.15584 0.16292 0.16847 Alpha virt. eigenvalues -- 0.16955 0.17996 0.18429 0.19265 0.19792 Alpha virt. eigenvalues -- 0.20245 0.20506 0.20707 0.21401 0.21661 Alpha virt. eigenvalues -- 0.21680 0.22387 0.22686 0.23104 0.24023 Alpha virt. eigenvalues -- 0.24396 0.24708 0.25327 0.25849 0.26070 Alpha virt. eigenvalues -- 0.26248 0.26567 0.26872 0.27274 0.28086 Alpha virt. eigenvalues -- 0.28544 0.28678 0.29077 0.29599 0.29766 Alpha virt. eigenvalues -- 0.30410 0.30998 0.31450 0.31948 0.32273 Alpha virt. eigenvalues -- 0.32796 0.33257 0.33418 0.33866 0.34025 Alpha virt. eigenvalues -- 0.34806 0.35390 0.36001 0.36092 0.36713 Alpha virt. eigenvalues -- 0.37412 0.38335 0.38591 0.39033 0.39738 Alpha virt. eigenvalues -- 0.40302 0.41154 0.42054 0.42456 0.43440 Alpha virt. eigenvalues -- 0.43733 0.44200 0.44861 0.45222 0.45631 Alpha virt. eigenvalues -- 0.46035 0.47031 0.47110 0.48079 0.48598 Alpha virt. eigenvalues -- 0.49612 0.49704 0.50423 0.51162 0.51723 Alpha virt. eigenvalues -- 0.51999 0.52684 0.53452 0.54038 0.55035 Alpha virt. eigenvalues -- 0.55880 0.56907 0.58124 0.59815 0.60246 Alpha virt. eigenvalues -- 0.61302 0.63258 0.66794 0.66889 0.67142 Alpha virt. eigenvalues -- 0.67577 0.68585 0.69250 0.69335 0.70481 Alpha virt. eigenvalues -- 0.71094 0.72060 0.72206 0.72851 0.73234 Alpha virt. eigenvalues -- 0.73714 0.74345 0.76039 0.76976 0.77283 Alpha virt. eigenvalues -- 0.77652 0.78402 0.79149 0.79755 0.80327 Alpha virt. eigenvalues -- 0.80830 0.81447 0.81710 0.82141 0.82437 Alpha virt. eigenvalues -- 0.82791 0.83437 0.84019 0.84366 0.84955 Alpha virt. eigenvalues -- 0.85330 0.86791 0.87091 0.87630 0.88348 Alpha virt. eigenvalues -- 0.88583 0.89013 0.89924 0.90585 0.92117 Alpha virt. eigenvalues -- 0.93711 0.94213 0.95178 0.95716 0.96403 Alpha virt. eigenvalues -- 0.96701 0.97017 0.97597 0.98158 0.98722 Alpha virt. eigenvalues -- 0.99600 0.99823 1.00541 1.01234 1.02016 Alpha virt. eigenvalues -- 1.02570 1.03777 1.04004 1.05189 1.05570 Alpha virt. eigenvalues -- 1.07186 1.07633 1.09328 1.09708 1.10150 Alpha virt. eigenvalues -- 1.11238 1.11979 1.13199 1.15109 1.15938 Alpha virt. eigenvalues -- 1.17070 1.19074 1.19674 1.20266 1.22326 Alpha virt. eigenvalues -- 1.23724 1.25366 1.27106 1.28036 1.29499 Alpha virt. eigenvalues -- 1.31398 1.32376 1.33171 1.34303 1.35259 Alpha virt. eigenvalues -- 1.36211 1.36759 1.38229 1.38615 1.39962 Alpha virt. eigenvalues -- 1.41213 1.42015 1.42651 1.42712 1.44417 Alpha virt. eigenvalues -- 1.44978 1.46149 1.46719 1.47479 1.48435 Alpha virt. eigenvalues -- 1.49847 1.50284 1.51189 1.52542 1.53122 Alpha virt. eigenvalues -- 1.53512 1.53979 1.54475 1.56569 1.57106 Alpha virt. eigenvalues -- 1.57435 1.57796 1.58533 1.59244 1.59730 Alpha virt. eigenvalues -- 1.61050 1.61398 1.61904 1.62424 1.64518 Alpha virt. eigenvalues -- 1.64842 1.65884 1.66193 1.66379 1.68828 Alpha virt. eigenvalues -- 1.70150 1.71145 1.71872 1.72416 1.73409 Alpha virt. eigenvalues -- 1.74919 1.75925 1.76375 1.78532 1.79649 Alpha virt. eigenvalues -- 1.80604 1.82536 1.83727 1.85084 1.86098 Alpha virt. eigenvalues -- 1.89199 1.89513 1.90844 1.92013 1.93390 Alpha virt. eigenvalues -- 1.95877 1.97367 1.99195 1.99714 2.02281 Alpha virt. eigenvalues -- 2.03993 2.05628 2.06275 2.07888 2.08991 Alpha virt. eigenvalues -- 2.11767 2.15058 2.16609 2.17525 2.20072 Alpha virt. eigenvalues -- 2.21364 2.22296 2.24397 2.26851 2.28523 Alpha virt. eigenvalues -- 2.29558 2.31443 2.35147 2.35402 2.36769 Alpha virt. eigenvalues -- 2.41239 2.41336 2.42199 2.45315 2.50818 Alpha virt. eigenvalues -- 2.51694 2.52102 2.52454 2.55765 2.58058 Alpha virt. eigenvalues -- 2.59664 2.61577 2.62839 2.65083 2.65687 Alpha virt. eigenvalues -- 2.68030 2.69460 2.71838 2.72412 2.79002 Alpha virt. eigenvalues -- 2.81371 2.85634 2.86170 2.91579 2.92595 Alpha virt. eigenvalues -- 2.93285 2.95372 2.96357 2.97898 2.98684 Alpha virt. eigenvalues -- 3.03388 3.03714 3.06502 3.07145 3.07657 Alpha virt. eigenvalues -- 3.08227 3.08529 3.09497 3.12627 3.18112 Alpha virt. eigenvalues -- 3.18338 3.21120 3.24462 3.24563 3.25378 Alpha virt. eigenvalues -- 3.27337 3.28865 3.30030 3.30980 3.31731 Alpha virt. eigenvalues -- 3.32640 3.33989 3.35569 3.36251 3.37682 Alpha virt. eigenvalues -- 3.41892 3.44079 3.45977 3.46775 3.48345 Alpha virt. eigenvalues -- 3.49789 3.51530 3.52150 3.53332 3.54289 Alpha virt. eigenvalues -- 3.55616 3.57711 3.60276 3.63853 3.64382 Alpha virt. eigenvalues -- 3.65355 3.66019 3.66913 3.67406 3.68285 Alpha virt. eigenvalues -- 3.68675 3.71561 3.72923 3.75038 3.76654 Alpha virt. eigenvalues -- 3.77652 3.78682 3.79786 3.83020 3.83700 Alpha virt. eigenvalues -- 3.84322 3.85416 3.86167 3.86659 3.87837 Alpha virt. eigenvalues -- 3.88759 3.90435 3.90854 3.92212 3.93036 Alpha virt. eigenvalues -- 3.93622 3.95050 3.96624 3.97132 3.97419 Alpha virt. eigenvalues -- 3.98397 3.98804 3.99347 3.99856 4.00381 Alpha virt. eigenvalues -- 4.01237 4.02232 4.04108 4.05686 4.06155 Alpha virt. eigenvalues -- 4.08214 4.09201 4.11288 4.12449 4.12850 Alpha virt. eigenvalues -- 4.13391 4.14862 4.15759 4.15896 4.17898 Alpha virt. eigenvalues -- 4.18690 4.20332 4.22024 4.23878 4.24590 Alpha virt. eigenvalues -- 4.25564 4.26106 4.27252 4.28487 4.29333 Alpha virt. eigenvalues -- 4.30456 4.32507 4.34301 4.34623 4.36535 Alpha virt. eigenvalues -- 4.38487 4.39799 4.41283 4.43928 4.50195 Alpha virt. eigenvalues -- 4.52015 4.54446 4.57802 4.60176 4.69979 Alpha virt. eigenvalues -- 4.71302 4.75229 4.81702 4.83218 4.83809 Alpha virt. eigenvalues -- 4.90181 4.95023 4.96388 5.01949 5.09206 Alpha virt. eigenvalues -- 5.22715 5.25092 5.30489 5.55125 5.61310 Alpha virt. eigenvalues -- 5.61984 5.65562 5.68655 5.71547 5.74055 Alpha virt. eigenvalues -- 5.78032 5.81373 5.91753 5.97477 6.09364 Alpha virt. eigenvalues -- 6.12392 6.19848 6.32123 6.63560 6.80964 Alpha virt. eigenvalues -- 7.38874 7.41099 7.43394 7.43620 7.56510 Alpha virt. eigenvalues -- 7.63756 7.65160 7.70344 7.71554 7.79839 Alpha virt. eigenvalues -- 7.81595 7.83409 7.85545 7.87237 8.08011 Alpha virt. eigenvalues -- 24.86013 24.93506 25.07124 25.10909 25.15602 Alpha virt. eigenvalues -- 25.16405 25.18307 25.26357 25.27492 25.28051 Alpha virt. eigenvalues -- 25.29749 25.31542 25.33760 25.46471 37.11110 Alpha virt. eigenvalues -- 51.75079 51.79725 51.80115 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.920748 -3.230043 -0.176957 1.069104 -0.040699 -1.696869 2 C -3.230043 10.200509 0.411776 -1.582537 0.009505 1.105923 3 N -0.176957 0.411776 6.954976 0.343366 0.014699 -0.221856 4 C 1.069104 -1.582537 0.343366 8.766049 0.433040 -2.586853 5 O -0.040699 0.009505 0.014699 0.433040 8.194752 0.121364 6 C -1.696869 1.105923 -0.221856 -2.586853 0.121364 10.033562 7 H -0.092591 0.003265 0.003606 -0.064459 -0.006235 0.544427 8 C 1.130395 -0.376151 0.082790 0.657781 -0.092499 -2.007623 9 H 0.005510 0.006441 -0.002449 -0.052368 0.003583 -0.001588 10 O -0.221203 0.154657 0.029932 -0.129800 -0.006890 0.044696 11 C -1.825064 0.658773 0.018397 -0.132220 0.002582 0.862724 12 H -0.048711 -0.022557 -0.001485 -0.003403 -0.000023 0.026289 13 C 0.713536 -1.082131 0.024279 0.545032 0.004619 -0.289204 14 H -0.018700 -0.007400 -0.000023 -0.001191 0.000004 0.011460 15 C -0.406649 0.670168 -0.002466 -0.951454 -0.015366 0.650459 16 H 0.006151 0.000576 0.000066 -0.009495 0.000082 -0.010489 17 C 0.183480 -1.762624 -0.550555 -0.426429 -0.097495 -0.817596 18 C 1.342232 -1.014247 -0.189753 1.137577 -0.006453 -1.126895 19 C -0.086370 0.118396 -0.001645 -0.263592 -0.047762 -0.014441 20 C 0.024016 0.017173 0.023603 0.027804 -0.002120 0.019165 21 C -0.091805 -0.178596 -0.018825 -0.096434 0.005012 0.026148 22 C -1.487433 1.775081 0.138737 -0.822945 0.039649 1.317096 23 H -0.010731 0.027685 0.013354 -0.003526 0.000122 0.005199 24 H -0.000029 0.000623 0.000793 0.000607 -0.000008 0.000000 25 H -0.000005 0.000031 0.000717 0.000153 0.000008 -0.000050 26 H 0.000026 0.000259 0.000446 0.000532 0.000045 -0.000030 27 H 0.000619 0.000648 0.003681 0.025574 -0.008984 -0.003906 28 O 0.131005 0.392518 0.007088 0.020712 0.000483 -0.060537 29 H 0.510021 -0.029402 0.002568 0.016434 0.000369 -0.098403 7 8 9 10 11 12 1 C -0.092591 1.130395 0.005510 -0.221203 -1.825064 -0.048711 2 C 0.003265 -0.376151 0.006441 0.154657 0.658773 -0.022557 3 N 0.003606 0.082790 -0.002449 0.029932 0.018397 -0.001485 4 C -0.064459 0.657781 -0.052368 -0.129800 -0.132220 -0.003403 5 O -0.006235 -0.092499 0.003583 -0.006890 0.002582 -0.000023 6 C 0.544427 -2.007623 -0.001588 0.044696 0.862724 0.026289 7 H 0.500333 0.004423 -0.000902 0.005726 -0.024042 -0.000017 8 C 0.004423 8.358282 0.431822 0.024856 -2.056814 0.004556 9 H -0.000902 0.431822 0.491698 -0.031172 0.021342 -0.000048 10 O 0.005726 0.024856 -0.031172 8.332491 0.221717 -0.033774 11 C -0.024042 -2.056814 0.021342 0.221717 8.110333 0.474780 12 H -0.000017 0.004556 -0.000048 -0.033774 0.474780 0.487768 13 C 0.019917 1.460697 -0.022013 -0.094085 -1.828036 -0.017605 14 H -0.000160 -0.020413 0.000024 0.003420 -0.012045 -0.002166 15 C -0.025235 -1.903854 0.009156 0.074128 1.360285 -0.008834 16 H 0.000815 -0.029585 -0.002304 0.002992 -0.010215 0.000010 17 C 0.002793 0.174757 -0.002915 -0.089147 0.337115 -0.003352 18 C -0.001968 0.357522 -0.002398 0.006506 -0.429687 0.002277 19 C -0.000161 0.012736 0.000974 0.011462 -0.000938 0.000419 20 C 0.000052 0.002185 0.000020 0.001285 -0.010731 0.000036 21 C -0.000398 -0.006220 -0.000035 -0.003804 0.008453 -0.000183 22 C 0.000610 -0.338996 0.002735 0.029076 0.211591 -0.000657 23 H -0.000004 0.000239 -0.000000 0.000031 0.000141 -0.000000 24 H 0.000000 -0.000005 -0.000000 0.000000 -0.000025 -0.000000 25 H 0.000000 -0.000001 0.000000 -0.000000 0.000001 -0.000000 26 H -0.000000 -0.000002 0.000000 -0.000000 0.000013 -0.000000 27 H 0.000007 -0.001840 0.000034 -0.000748 0.000837 0.000000 28 O 0.000526 0.014638 -0.000031 -0.004493 -0.112082 0.003740 29 H -0.002142 -0.023740 0.000009 0.006973 0.007548 -0.000539 13 14 15 16 17 18 1 C 0.713536 -0.018700 -0.406649 0.006151 0.183480 1.342232 2 C -1.082131 -0.007400 0.670168 0.000576 -1.762624 -1.014247 3 N 0.024279 -0.000023 -0.002466 0.000066 -0.550555 -0.189753 4 C 0.545032 -0.001191 -0.951454 -0.009495 -0.426429 1.137577 5 O 0.004619 0.000004 -0.015366 0.000082 -0.097495 -0.006453 6 C -0.289204 0.011460 0.650459 -0.010489 -0.817596 -1.126895 7 H 0.019917 -0.000160 -0.025235 0.000815 0.002793 -0.001968 8 C 1.460697 -0.020413 -1.903854 -0.029585 0.174757 0.357522 9 H -0.022013 0.000024 0.009156 -0.002304 -0.002915 -0.002398 10 O -0.094085 0.003420 0.074128 0.002992 -0.089147 0.006506 11 C -1.828036 -0.012045 1.360285 -0.010215 0.337115 -0.429687 12 H -0.017605 -0.002166 -0.008834 0.000010 -0.003352 0.002277 13 C 7.597726 0.443638 -1.284572 -0.033188 0.035580 0.164932 14 H 0.443638 0.506506 -0.022367 -0.003163 -0.000034 -0.000071 15 C -1.284572 -0.022367 7.618910 0.461077 -0.002767 -0.177292 16 H -0.033188 -0.003163 0.461077 0.505182 0.000008 0.000048 17 C 0.035580 -0.000034 -0.002767 0.000008 14.105908 -2.170779 18 C 0.164932 -0.000071 -0.177292 0.000048 -2.170779 13.369206 19 C 0.000904 0.000001 0.003863 -0.000002 1.112480 -3.040906 20 C 0.001416 0.000000 -0.000948 0.000000 -1.350599 1.009342 21 C -0.006448 -0.000001 0.005144 -0.000001 1.115777 -1.465910 22 C -0.152892 0.000096 0.145168 -0.000029 -3.704659 -2.252027 23 H -0.000089 -0.000000 0.000104 -0.000000 -0.133214 0.004088 24 H -0.000001 0.000000 0.000001 0.000000 0.014746 -0.003049 25 H 0.000000 -0.000000 -0.000000 0.000000 0.001610 0.007324 26 H -0.000002 -0.000000 0.000001 0.000000 0.021523 -0.064305 27 H -0.000254 0.000000 0.000538 -0.000000 -0.078691 0.499175 28 O -0.002772 0.000059 -0.001478 0.000004 0.010829 0.063239 29 H -0.032887 0.001026 0.020568 -0.000163 -0.001168 -0.001535 19 20 21 22 23 24 1 C -0.086370 0.024016 -0.091805 -1.487433 -0.010731 -0.000029 2 C 0.118396 0.017173 -0.178596 1.775081 0.027685 0.000623 3 N -0.001645 0.023603 -0.018825 0.138737 0.013354 0.000793 4 C -0.263592 0.027804 -0.096434 -0.822945 -0.003526 0.000607 5 O -0.047762 -0.002120 0.005012 0.039649 0.000122 -0.000008 6 C -0.014441 0.019165 0.026148 1.317096 0.005199 0.000000 7 H -0.000161 0.000052 -0.000398 0.000610 -0.000004 0.000000 8 C 0.012736 0.002185 -0.006220 -0.338996 0.000239 -0.000005 9 H 0.000974 0.000020 -0.000035 0.002735 -0.000000 -0.000000 10 O 0.011462 0.001285 -0.003804 0.029076 0.000031 0.000000 11 C -0.000938 -0.010731 0.008453 0.211591 0.000141 -0.000025 12 H 0.000419 0.000036 -0.000183 -0.000657 -0.000000 -0.000000 13 C 0.000904 0.001416 -0.006448 -0.152892 -0.000089 -0.000001 14 H 0.000001 0.000000 -0.000001 0.000096 -0.000000 0.000000 15 C 0.003863 -0.000948 0.005144 0.145168 0.000104 0.000001 16 H -0.000002 0.000000 -0.000001 -0.000029 -0.000000 0.000000 17 C 1.112480 -1.350599 1.115777 -3.704659 -0.133214 0.014746 18 C -3.040906 1.009342 -1.465910 -2.252027 0.004088 -0.003049 19 C 8.046938 -0.252342 0.736348 -0.378842 -0.006685 0.013254 20 C -0.252342 5.670223 -0.197838 0.694564 0.020023 -0.052196 21 C 0.736348 -0.197838 7.182507 -1.092412 -0.083258 0.442100 22 C -0.378842 0.694564 -1.092412 11.397847 0.544427 -0.058901 23 H -0.006685 0.020023 -0.083258 0.544427 0.519649 -0.005309 24 H 0.013254 -0.052196 0.442100 -0.058901 -0.005309 0.548965 25 H -0.053616 0.449095 -0.053741 0.007303 -0.000217 -0.004992 26 H 0.445766 -0.057406 0.014895 -0.003903 0.000058 -0.000231 27 H -0.085042 0.014018 -0.002923 0.002878 -0.000190 0.000056 28 O -0.004770 -0.001809 -0.065508 -0.068229 -0.007306 0.000050 29 H 0.000528 -0.000197 0.000011 -0.002376 -0.000010 0.000000 25 26 27 28 29 1 C -0.000005 0.000026 0.000619 0.131005 0.510021 2 C 0.000031 0.000259 0.000648 0.392518 -0.029402 3 N 0.000717 0.000446 0.003681 0.007088 0.002568 4 C 0.000153 0.000532 0.025574 0.020712 0.016434 5 O 0.000008 0.000045 -0.008984 0.000483 0.000369 6 C -0.000050 -0.000030 -0.003906 -0.060537 -0.098403 7 H 0.000000 -0.000000 0.000007 0.000526 -0.002142 8 C -0.000001 -0.000002 -0.001840 0.014638 -0.023740 9 H 0.000000 0.000000 0.000034 -0.000031 0.000009 10 O -0.000000 -0.000000 -0.000748 -0.004493 0.006973 11 C 0.000001 0.000013 0.000837 -0.112082 0.007548 12 H -0.000000 -0.000000 0.000000 0.003740 -0.000539 13 C 0.000000 -0.000002 -0.000254 -0.002772 -0.032887 14 H -0.000000 -0.000000 0.000000 0.000059 0.001026 15 C -0.000000 0.000001 0.000538 -0.001478 0.020568 16 H 0.000000 0.000000 -0.000000 0.000004 -0.000163 17 C 0.001610 0.021523 -0.078691 0.010829 -0.001168 18 C 0.007324 -0.064305 0.499175 0.063239 -0.001535 19 C -0.053616 0.445766 -0.085042 -0.004770 0.000528 20 C 0.449095 -0.057406 0.014018 -0.001809 -0.000197 21 C -0.053741 0.014895 -0.002923 -0.065508 0.000011 22 C 0.007303 -0.003903 0.002878 -0.068229 -0.002376 23 H -0.000217 0.000058 -0.000190 -0.007306 -0.000010 24 H -0.004992 -0.000231 0.000056 0.000050 0.000000 25 H 0.548211 -0.005005 -0.000211 0.000009 -0.000000 26 H -0.005005 0.548363 -0.005148 -0.000002 -0.000000 27 H -0.000211 -0.005148 0.513666 -0.000060 0.000006 28 O 0.000009 -0.000002 -0.000060 8.200206 -0.006185 29 H -0.000000 -0.000000 0.000006 -0.006185 0.502007 Mulliken charges: 1 1 C 0.397017 2 C -0.268320 3 N 0.091140 4 C 0.082939 5 O -0.505382 6 C 0.167828 7 H 0.131812 8 C 0.140063 9 H 0.144877 10 O -0.334832 11 C 0.145269 12 H 0.143477 13 C -0.166099 14 H 0.121499 15 C -0.216286 16 H 0.121624 17 C 0.075417 18 C -0.016195 19 C -0.266954 20 C -0.047832 21 C -0.172053 22 C 0.057444 23 H 0.115420 24 H 0.103550 25 H 0.103376 26 H 0.104106 27 H 0.126259 28 O -0.509843 29 H 0.130679 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.527696 2 C -0.268320 3 N 0.091140 4 C 0.082939 5 O -0.505382 6 C 0.299640 8 C 0.284939 10 O -0.334832 11 C 0.288746 13 C -0.044600 15 C -0.094662 17 C 0.075417 18 C 0.110064 19 C -0.162848 20 C 0.055544 21 C -0.068503 22 C 0.172864 28 O -0.509843 Electronic spatial extent (au): = 4287.2783 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1446 Y= 0.4920 Z= -1.5340 Tot= 3.5332 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.9700 YY= -111.9953 ZZ= -105.9449 XY= 1.1741 XZ= -6.7730 YZ= -7.3309 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.0000 YY= -12.0252 ZZ= -5.9749 XY= 1.1741 XZ= -6.7730 YZ= -7.3309 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.9921 YYY= -8.9862 ZZZ= -7.7476 XYY= 22.6843 XXY= 8.9802 XXZ= -7.5501 XZZ= 2.7190 YZZ= 7.2253 YYZ= 10.1676 XYZ= 24.1193 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4072.4345 YYYY= -968.2384 ZZZZ= -442.5517 XXXY= -13.3326 XXXZ= -90.8952 YYYX= -5.6086 YYYZ= -42.1557 ZZZX= -9.7933 ZZZY= 1.8486 XXYY= -829.0307 XXZZ= -879.3897 YYZZ= -212.0142 XXYZ= -26.8901 YYXZ= 3.7096 ZZXY= 13.8155 N-N= 1.297553195361D+03 E-N=-4.504319061052D+03 KE= 8.147830767237D+02 B after Tr= -0.002994 0.018615 -0.000683 Rot= 1.000000 0.000445 -0.000209 0.000060 Ang= 0.06 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 O,4,B4,3,A3,2,D2,0 C,4,B5,5,A4,3,D3,0 H,6,B6,4,A5,5,D4,0 C,6,B7,4,A6,5,D5,0 H,8,B8,6,A7,4,D6,0 O,8,B9,6,A8,4,D7,0 C,1,B10,2,A9,3,D8,0 H,11,B11,1,A10,2,D9,0 C,11,B12,1,A11,2,D10,0 H,13,B13,11,A12,1,D11,0 C,8,B14,6,A13,4,D12,0 H,15,B15,8,A14,6,D13,0 C,3,B16,4,A15,5,D14,0 C,17,B17,3,A16,4,D15,0 C,18,B18,17,A17,3,D16,0 C,19,B19,18,A18,17,D17,0 C,20,B20,19,A19,18,D18,0 C,17,B21,3,A20,4,D19,0 H,22,B22,17,A21,3,D20,0 H,21,B23,22,A22,17,D21,0 H,20,B24,19,A23,18,D22,0 H,19,B25,18,A24,17,D23,0 H,18,B26,17,A25,3,D24,0 O,2,B27,3,A26,4,D25,0 H,1,B28,2,A27,3,D26,0 Variables: B1=1.51352834 B2=1.40093431 B3=1.40063287 B4=1.21336851 B5=1.51404568 B6=1.09005613 B7=1.56204095 B8=1.08759496 B9=1.44028816 B10=1.56294673 B11=1.08753218 B12=1.51336646 B13=1.0824842 B14=1.51311277 B15=1.08247437 B16=1.4219871 B17=1.3951643 B18=1.39359794 B19=1.3962796 B20=1.39602042 B21=1.39479379 B22=1.08429834 B23=1.08519595 B24=1.08522317 B25=1.08519845 B26=1.08427776 B27=1.21328618 B28=1.09008942 A1=108.30907155 A2=112.78700518 A3=125.16332623 A4=126.4689334 A5=110.37608601 A6=109.81173786 A7=115.33249783 A8=100.39385995 A9=110.04589708 A10=115.38424677 A11=106.02249151 A12=125.86697315 A13=106.27885466 A14=125.86703489 A15=123.63733158 A16=119.36507384 A17=119.1634491 A18=120.30476104 A19=119.93299445 A20=119.5053477 A21=119.81255704 A22=119.5696857 A23=120.03622017 A24=119.54857732 A25=119.79060905 A26=125.14139062 A27=110.38430897 D1=-0.89911995 D2=179.23286876 D3=178.59099313 D4=54.8718771 D5=-70.3690674 D6=45.10453936 D7=-74.33455567 D8=-107.28773986 D9=-44.32229525 D10=-178.37250325 D11=100.65716536 D12=179.24810346 D13=-100.74650027 D14=2.86105428 D15=50.32708299 D16=179.98936103 D17=-0.47611537 D18=0.16156048 D19=-130.02246111 D20=-0.08731664 D21=179.72509228 D22=-179.77578715 D23=179.79009771 D24=-0.21905966 D25=-179.63463873 D26=127.53466143 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-21\FOpt\RMP2-FC\6-311+G(2d,p)\C14H11N1O3\BESSELMAN\ 11-Apr-2024\0\\#N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C14H11 O3N exo product (MP2)\\0,1\C,0.0012107903,-0.0363378358,-0.0141512316\ C,-0.0025182872,-0.0584462333,1.4992110373\N,1.3263744675,-0.055703917 9,1.942667309\C,2.2497094498,-0.0542004825,0.8894708891\O,3.4561625765 ,-0.0385110456,1.0178758638\C,1.4834882762,-0.0453906507,-0.4163475585 \H,1.8106960285,-0.8667481207,-1.0539440999\C,1.6210737508,1.351608965 2,-1.1015002746\H,2.6263329244,1.7665132642,-1.1145855089\O,0.74723545 15,2.1368561749,-0.2682995655\C,-0.4434995461,1.3702275431,-0.53049320 4\H,-1.3050193005,1.8011828917,-0.0257284584\C,-0.4469453593,1.2787594 738,-2.0410890384\H,-1.3199310766,1.1410716598,-2.666157069\C,0.846697 8161,1.2659607403,-2.3986188285\H,1.272200879,1.115826102,-3.382568769 8\C,1.6953945226,0.0203445755,3.3138303724\C,2.5752271328,1.0194606689 ,3.731137267\C,2.933870252,1.090245839,5.0759345728\C,2.4100097938,0.1 77730649,5.9938032821\C,1.5253763958,-0.8128957155,5.5637379867\C,1.16 68114494,-0.8993352982,4.2195006107\H,0.4791259437,-1.6627572087,3.873 1214647\H,1.1142085179,-1.522544398,6.2743644459\H,2.6894334228,0.2391 120387,7.0406385503\H,3.6204694345,1.8627680547,5.4067618297\H,2.97143 21734,1.7244690459,3.0088886861\O,-0.9790315007,-0.0538258998,2.219255 443\H,-0.6147579803,-0.8452704097,-0.4072231147\\Version=ES64L-G16RevC .01\State=1-A\HF=-815.8088021\MP2=-818.6362204\RMSD=8.758e-09\RMSF=2.1 80e-05\Dipole=-0.2622963,-0.3896787,-0.9240421\PG=C01 [X(C14H11N1O3)]\ \@ The archive entry for this job was punched. I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 1 days 18 hours 45 minutes 39.3 seconds. Elapsed time: 0 days 2 hours 44 minutes 27.0 seconds. File lengths (MBytes): RWF= 120623 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 16 at Thu Apr 11 09:12:17 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-311+G(2d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=1,14=-4,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3,76=2/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/306970.kestrel.chem.wisc.edu/Gau-67332.chk" --------------------------- C14H11O3N exo product (MP2) --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0012107903,-0.0363378358,-0.0141512316 C,0,-0.0025182872,-0.0584462333,1.4992110373 N,0,1.3263744675,-0.0557039179,1.942667309 C,0,2.2497094498,-0.0542004825,0.8894708891 O,0,3.4561625765,-0.0385110456,1.0178758638 C,0,1.4834882762,-0.0453906507,-0.4163475585 H,0,1.8106960285,-0.8667481207,-1.0539440999 C,0,1.6210737508,1.3516089652,-1.1015002746 H,0,2.6263329244,1.7665132642,-1.1145855089 O,0,0.7472354515,2.1368561749,-0.2682995655 C,0,-0.4434995461,1.3702275431,-0.530493204 H,0,-1.3050193005,1.8011828917,-0.0257284584 C,0,-0.4469453593,1.2787594738,-2.0410890384 H,0,-1.3199310766,1.1410716598,-2.666157069 C,0,0.8466978161,1.2659607403,-2.3986188285 H,0,1.272200879,1.115826102,-3.3825687698 C,0,1.6953945226,0.0203445755,3.3138303724 C,0,2.5752271328,1.0194606689,3.731137267 C,0,2.933870252,1.090245839,5.0759345728 C,0,2.4100097938,0.177730649,5.9938032821 C,0,1.5253763958,-0.8128957155,5.5637379867 C,0,1.1668114494,-0.8993352982,4.2195006107 H,0,0.4791259437,-1.6627572087,3.8731214647 H,0,1.1142085179,-1.522544398,6.2743644459 H,0,2.6894334228,0.2391120387,7.0406385503 H,0,3.6204694345,1.8627680547,5.4067618297 H,0,2.9714321734,1.7244690459,3.0088886861 O,0,-0.9790315007,-0.0538258998,2.219255443 H,0,-0.6147579803,-0.8452704097,-0.4072231147 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5135 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5359 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.5629 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.0901 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4009 calculate D2E/DX2 analytically ! ! R6 R(2,28) 1.2133 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4006 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.422 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.2134 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.514 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.562 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0876 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.4403 calculate D2E/DX2 analytically ! ! R15 R(8,15) 1.5131 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4402 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0875 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.5134 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0825 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.3422 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0825 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3952 calculate D2E/DX2 analytically ! ! R23 R(17,22) 1.3948 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3936 calculate D2E/DX2 analytically ! ! R25 R(18,27) 1.0843 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.3963 calculate D2E/DX2 analytically ! ! R27 R(19,26) 1.0852 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.396 calculate D2E/DX2 analytically ! ! R29 R(20,25) 1.0852 calculate D2E/DX2 analytically ! ! R30 R(21,22) 1.3939 calculate D2E/DX2 analytically ! ! R31 R(21,24) 1.0852 calculate D2E/DX2 analytically ! ! R32 R(22,23) 1.0843 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 105.3151 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 110.0459 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 110.3843 calculate D2E/DX2 analytically ! ! A4 A(6,1,11) 101.1509 calculate D2E/DX2 analytically ! ! A5 A(6,1,29) 116.5217 calculate D2E/DX2 analytically ! ! A6 A(11,1,29) 112.8255 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.3091 calculate D2E/DX2 analytically ! ! A8 A(1,2,28) 126.5361 calculate D2E/DX2 analytically ! ! A9 A(3,2,28) 125.1414 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.787 calculate D2E/DX2 analytically ! ! A11 A(2,3,17) 123.4699 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 123.6373 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 125.1633 calculate D2E/DX2 analytically ! ! A14 A(3,4,6) 108.3557 calculate D2E/DX2 analytically ! ! A15 A(5,4,6) 126.4689 calculate D2E/DX2 analytically ! ! A16 A(1,6,4) 105.2239 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 116.571 calculate D2E/DX2 analytically ! ! A18 A(1,6,8) 101.221 calculate D2E/DX2 analytically ! ! A19 A(4,6,7) 110.3761 calculate D2E/DX2 analytically ! ! A20 A(4,6,8) 109.8117 calculate D2E/DX2 analytically ! ! A21 A(7,6,8) 113.0096 calculate D2E/DX2 analytically ! ! A22 A(6,8,9) 115.3325 calculate D2E/DX2 analytically ! ! A23 A(6,8,10) 100.3939 calculate D2E/DX2 analytically ! ! A24 A(6,8,15) 106.2789 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 111.085 calculate D2E/DX2 analytically ! ! A26 A(9,8,15) 118.9675 calculate D2E/DX2 analytically ! ! A27 A(10,8,15) 102.4904 calculate D2E/DX2 analytically ! ! A28 A(8,10,11) 96.0896 calculate D2E/DX2 analytically ! ! A29 A(1,11,10) 100.5824 calculate D2E/DX2 analytically ! ! A30 A(1,11,12) 115.3842 calculate D2E/DX2 analytically ! ! A31 A(1,11,13) 106.0225 calculate D2E/DX2 analytically ! ! A32 A(10,11,12) 111.0704 calculate D2E/DX2 analytically ! ! A33 A(10,11,13) 102.4606 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 119.041 calculate D2E/DX2 analytically ! ! A35 A(11,13,14) 125.867 calculate D2E/DX2 analytically ! ! A36 A(11,13,15) 105.3236 calculate D2E/DX2 analytically ! ! A37 A(14,13,15) 128.4814 calculate D2E/DX2 analytically ! ! A38 A(8,15,13) 105.3296 calculate D2E/DX2 analytically ! ! A39 A(8,15,16) 125.867 calculate D2E/DX2 analytically ! ! A40 A(13,15,16) 128.4855 calculate D2E/DX2 analytically ! ! A41 A(3,17,18) 119.3651 calculate D2E/DX2 analytically ! ! A42 A(3,17,22) 119.5053 calculate D2E/DX2 analytically ! ! A43 A(18,17,22) 121.1286 calculate D2E/DX2 analytically ! ! A44 A(17,18,19) 119.1634 calculate D2E/DX2 analytically ! ! A45 A(17,18,27) 119.7906 calculate D2E/DX2 analytically ! ! A46 A(19,18,27) 121.0456 calculate D2E/DX2 analytically ! ! A47 A(18,19,20) 120.3048 calculate D2E/DX2 analytically ! ! A48 A(18,19,26) 119.5486 calculate D2E/DX2 analytically ! ! A49 A(20,19,26) 120.1461 calculate D2E/DX2 analytically ! ! A50 A(19,20,21) 119.933 calculate D2E/DX2 analytically ! ! A51 A(19,20,25) 120.0362 calculate D2E/DX2 analytically ! ! A52 A(21,20,25) 120.0308 calculate D2E/DX2 analytically ! ! A53 A(20,21,22) 120.2712 calculate D2E/DX2 analytically ! ! A54 A(20,21,24) 120.1589 calculate D2E/DX2 analytically ! ! A55 A(22,21,24) 119.5697 calculate D2E/DX2 analytically ! ! A56 A(17,22,21) 119.1965 calculate D2E/DX2 analytically ! ! A57 A(17,22,23) 119.8126 calculate D2E/DX2 analytically ! ! A58 A(21,22,23) 120.9887 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.9745 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,28) 179.6876 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) -107.2877 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,28) 71.4253 calculate D2E/DX2 analytically ! ! D5 D(29,1,2,3) 127.5347 calculate D2E/DX2 analytically ! ! D6 D(29,1,2,28) -53.7523 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,4) -0.7067 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 121.9472 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,8) -115.043 calculate D2E/DX2 analytically ! ! D10 D(11,1,6,4) 113.889 calculate D2E/DX2 analytically ! ! D11 D(11,1,6,7) -123.4571 calculate D2E/DX2 analytically ! ! D12 D(11,1,6,8) -0.4473 calculate D2E/DX2 analytically ! ! D13 D(29,1,6,4) -123.4094 calculate D2E/DX2 analytically ! ! D14 D(29,1,6,7) -0.7556 calculate D2E/DX2 analytically ! ! D15 D(29,1,6,8) 122.2542 calculate D2E/DX2 analytically ! ! D16 D(2,1,11,10) 75.2464 calculate D2E/DX2 analytically ! ! D17 D(2,1,11,12) -44.3223 calculate D2E/DX2 analytically ! ! D18 D(2,1,11,13) -178.3725 calculate D2E/DX2 analytically ! ! D19 D(6,1,11,10) -35.7612 calculate D2E/DX2 analytically ! ! D20 D(6,1,11,12) -155.3299 calculate D2E/DX2 analytically ! ! D21 D(6,1,11,13) 70.6199 calculate D2E/DX2 analytically ! ! D22 D(29,1,11,10) -160.9842 calculate D2E/DX2 analytically ! ! D23 D(29,1,11,12) 79.4471 calculate D2E/DX2 analytically ! ! D24 D(29,1,11,13) -54.6031 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -0.8991 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,17) 175.4797 calculate D2E/DX2 analytically ! ! D27 D(28,2,3,4) -179.6346 calculate D2E/DX2 analytically ! ! D28 D(28,2,3,17) -3.2558 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 179.2329 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,6) 0.4267 calculate D2E/DX2 analytically ! ! D31 D(17,3,4,5) 2.8611 calculate D2E/DX2 analytically ! ! D32 D(17,3,4,6) -175.9451 calculate D2E/DX2 analytically ! ! D33 D(2,3,17,18) -125.6624 calculate D2E/DX2 analytically ! ! D34 D(2,3,17,22) 53.9881 calculate D2E/DX2 analytically ! ! D35 D(4,3,17,18) 50.3271 calculate D2E/DX2 analytically ! ! D36 D(4,3,17,22) -130.0225 calculate D2E/DX2 analytically ! ! D37 D(3,4,6,1) 0.2134 calculate D2E/DX2 analytically ! ! D38 D(3,4,6,7) -126.3417 calculate D2E/DX2 analytically ! ! D39 D(3,4,6,8) 108.4173 calculate D2E/DX2 analytically ! ! D40 D(5,4,6,1) -178.573 calculate D2E/DX2 analytically ! ! D41 D(5,4,6,7) 54.8719 calculate D2E/DX2 analytically ! ! D42 D(5,4,6,8) -70.3691 calculate D2E/DX2 analytically ! ! D43 D(1,6,8,9) 155.9606 calculate D2E/DX2 analytically ! ! D44 D(1,6,8,10) 36.5215 calculate D2E/DX2 analytically ! ! D45 D(1,6,8,15) -69.8959 calculate D2E/DX2 analytically ! ! D46 D(4,6,8,9) 45.1045 calculate D2E/DX2 analytically ! ! D47 D(4,6,8,10) -74.3346 calculate D2E/DX2 analytically ! ! D48 D(4,6,8,15) 179.2481 calculate D2E/DX2 analytically ! ! D49 D(7,6,8,9) -78.6107 calculate D2E/DX2 analytically ! ! D50 D(7,6,8,10) 161.9502 calculate D2E/DX2 analytically ! ! D51 D(7,6,8,15) 55.5329 calculate D2E/DX2 analytically ! ! D52 D(6,8,10,11) -60.0583 calculate D2E/DX2 analytically ! ! D53 D(9,8,10,11) 177.4658 calculate D2E/DX2 analytically ! ! D54 D(15,8,10,11) 49.3641 calculate D2E/DX2 analytically ! ! D55 D(6,8,15,13) 73.2169 calculate D2E/DX2 analytically ! ! D56 D(6,8,15,16) -100.7465 calculate D2E/DX2 analytically ! ! D57 D(9,8,15,13) -154.6286 calculate D2E/DX2 analytically ! ! D58 D(9,8,15,16) 31.408 calculate D2E/DX2 analytically ! ! D59 D(10,8,15,13) -31.6867 calculate D2E/DX2 analytically ! ! D60 D(10,8,15,16) 154.3499 calculate D2E/DX2 analytically ! ! D61 D(8,10,11,1) 59.8018 calculate D2E/DX2 analytically ! ! D62 D(8,10,11,12) -177.5601 calculate D2E/DX2 analytically ! ! D63 D(8,10,11,13) -49.3971 calculate D2E/DX2 analytically ! ! D64 D(1,11,13,14) 100.6572 calculate D2E/DX2 analytically ! ! D65 D(1,11,13,15) -73.2107 calculate D2E/DX2 analytically ! ! D66 D(10,11,13,14) -154.3239 calculate D2E/DX2 analytically ! ! D67 D(10,11,13,15) 31.8082 calculate D2E/DX2 analytically ! ! D68 D(12,11,13,14) -31.3792 calculate D2E/DX2 analytically ! ! D69 D(12,11,13,15) 154.7529 calculate D2E/DX2 analytically ! ! D70 D(11,13,15,8) -0.0718 calculate D2E/DX2 analytically ! ! D71 D(11,13,15,16) 173.6778 calculate D2E/DX2 analytically ! ! D72 D(14,13,15,8) -173.7228 calculate D2E/DX2 analytically ! ! D73 D(14,13,15,16) 0.0268 calculate D2E/DX2 analytically ! ! D74 D(3,17,18,19) 179.9894 calculate D2E/DX2 analytically ! ! D75 D(3,17,18,27) -0.2191 calculate D2E/DX2 analytically ! ! D76 D(22,17,18,19) 0.3447 calculate D2E/DX2 analytically ! ! D77 D(22,17,18,27) -179.8637 calculate D2E/DX2 analytically ! ! D78 D(3,17,22,21) -179.5403 calculate D2E/DX2 analytically ! ! D79 D(3,17,22,23) -0.0873 calculate D2E/DX2 analytically ! ! D80 D(18,17,22,21) 0.1038 calculate D2E/DX2 analytically ! ! D81 D(18,17,22,23) 179.5568 calculate D2E/DX2 analytically ! ! D82 D(17,18,19,20) -0.4761 calculate D2E/DX2 analytically ! ! D83 D(17,18,19,26) 179.7901 calculate D2E/DX2 analytically ! ! D84 D(27,18,19,20) 179.735 calculate D2E/DX2 analytically ! ! D85 D(27,18,19,26) 0.0012 calculate D2E/DX2 analytically ! ! D86 D(18,19,20,21) 0.1616 calculate D2E/DX2 analytically ! ! D87 D(18,19,20,25) -179.7758 calculate D2E/DX2 analytically ! ! D88 D(26,19,20,21) 179.8937 calculate D2E/DX2 analytically ! ! D89 D(26,19,20,25) -0.0436 calculate D2E/DX2 analytically ! ! D90 D(19,20,21,22) 0.2944 calculate D2E/DX2 analytically ! ! D91 D(19,20,21,24) -179.8558 calculate D2E/DX2 analytically ! ! D92 D(25,20,21,22) -179.7683 calculate D2E/DX2 analytically ! ! D93 D(25,20,21,24) 0.0815 calculate D2E/DX2 analytically ! ! D94 D(20,21,22,17) -0.4242 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,23) -179.8705 calculate D2E/DX2 analytically ! ! D96 D(24,21,22,17) 179.7251 calculate D2E/DX2 analytically ! ! D97 D(24,21,22,23) 0.2788 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 0.001211 -0.036338 -0.014151 2 6 0 -0.002518 -0.058446 1.499211 3 7 0 1.326374 -0.055704 1.942667 4 6 0 2.249709 -0.054200 0.889471 5 8 0 3.456163 -0.038511 1.017876 6 6 0 1.483488 -0.045391 -0.416348 7 1 0 1.810696 -0.866748 -1.053944 8 6 0 1.621074 1.351609 -1.101500 9 1 0 2.626333 1.766513 -1.114586 10 8 0 0.747235 2.136856 -0.268300 11 6 0 -0.443500 1.370228 -0.530493 12 1 0 -1.305019 1.801183 -0.025728 13 6 0 -0.446945 1.278759 -2.041089 14 1 0 -1.319931 1.141072 -2.666157 15 6 0 0.846698 1.265961 -2.398619 16 1 0 1.272201 1.115826 -3.382569 17 6 0 1.695395 0.020345 3.313830 18 6 0 2.575227 1.019461 3.731137 19 6 0 2.933870 1.090246 5.075935 20 6 0 2.410010 0.177731 5.993803 21 6 0 1.525376 -0.812896 5.563738 22 6 0 1.166811 -0.899335 4.219501 23 1 0 0.479126 -1.662757 3.873121 24 1 0 1.114209 -1.522544 6.274364 25 1 0 2.689433 0.239112 7.040639 26 1 0 3.620469 1.862768 5.406762 27 1 0 2.971432 1.724469 3.008889 28 8 0 -0.979032 -0.053826 2.219255 29 1 0 -0.614758 -0.845270 -0.407223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513528 0.000000 3 N 2.363382 1.400934 0.000000 4 C 2.423344 2.333309 1.400633 0.000000 5 O 3.605798 3.492070 2.321967 1.213369 0.000000 6 C 1.535901 2.424407 2.364264 1.514046 2.438952 7 H 2.246105 3.234146 3.141980 2.151704 2.772359 8 C 2.394302 3.374612 3.366650 2.517032 3.129176 9 H 3.369346 4.131981 3.789085 2.733695 2.914468 10 O 2.311691 2.916432 3.167191 2.898032 3.704694 11 C 1.562947 2.520967 3.358907 3.361349 4.425986 12 H 2.254518 2.734990 3.774499 4.112923 5.209840 13 C 2.457397 3.810428 4.560238 4.199632 5.130957 14 H 3.188235 4.530421 5.447611 5.178175 6.146103 15 C 2.845438 4.203368 4.563294 3.810879 4.492593 16 H 3.780097 5.180309 5.452848 4.535946 5.046394 17 C 3.734827 2.486355 1.421987 2.488040 2.893990 18 C 4.665561 3.576052 2.431920 3.055123 3.042555 19 C 5.981526 4.768105 3.703324 4.393667 4.244375 20 C 6.476392 5.106607 4.200055 5.112113 5.089307 21 C 5.834293 4.407271 3.704739 4.790517 4.999247 22 C 4.475176 3.078052 2.433340 3.602224 4.028964 23 H 4.240817 2.905382 2.650868 3.824211 4.433210 24 H 6.556905 5.117886 4.578235 5.695830 5.942876 25 H 7.554633 6.167865 5.285277 6.173836 6.077715 26 H 6.789104 5.664456 4.576391 5.095063 4.785831 27 H 4.589273 3.781837 2.648029 2.859455 2.703182 28 O 2.439116 1.213286 2.321939 3.491861 4.595051 29 H 1.090089 2.151377 3.148554 3.242280 4.387956 6 7 8 9 10 6 C 0.000000 7 H 1.090056 0.000000 8 C 1.562041 2.226955 0.000000 9 H 2.253137 2.757355 1.087595 0.000000 10 O 2.307853 3.281741 1.440288 2.093887 0.000000 11 C 2.393802 3.218611 2.142162 3.149933 1.440248 12 H 3.367223 4.228802 3.149829 4.079503 2.093625 13 C 2.849514 3.267201 2.272628 3.246745 2.303298 14 H 3.785300 4.053566 3.337961 4.286205 3.318808 15 C 2.460598 2.699239 1.513113 2.250866 2.303608 16 H 3.192418 3.105329 2.319608 2.720444 3.319151 17 C 3.736770 4.458439 4.612259 4.850425 4.267351 18 C 4.418985 5.199932 4.937116 4.903237 4.537138 19 C 5.792965 6.531980 6.320795 6.234938 5.868356 20 C 6.480606 7.149885 7.234898 7.286990 6.768820 21 C 6.029282 6.624049 7.008540 7.243305 6.581732 22 C 4.724468 5.312708 5.795356 6.139171 5.434598 23 H 4.692991 5.165528 5.927673 6.422431 5.626750 24 H 6.861777 7.390485 7.932279 8.228062 7.505487 25 H 7.559225 8.216896 8.286946 8.297266 7.797060 26 H 6.489712 7.243360 6.827616 6.597389 6.366861 27 H 4.132629 4.956645 4.342556 4.138104 3.982095 28 O 3.607004 4.376900 4.445584 5.237059 3.737247 29 H 2.245557 2.510286 3.210490 4.222138 3.281372 11 12 13 14 15 11 C 0.000000 12 H 1.087532 0.000000 13 C 1.513366 2.251865 0.000000 14 H 2.319850 2.721733 1.082484 0.000000 15 C 2.272746 3.247608 1.342201 2.186654 0.000000 16 H 3.338066 4.287208 2.186682 2.689430 1.082474 17 C 4.601725 4.829754 5.903253 6.790322 5.907954 18 C 5.234238 5.457238 6.520687 7.490822 6.373577 19 C 6.551111 6.670876 7.881464 8.833878 7.762481 20 C 7.220181 7.257534 8.598485 9.478154 8.605866 21 C 6.766251 6.788717 8.130096 8.924401 8.257201 22 C 5.505130 5.605775 6.822264 7.599963 6.970688 23 H 5.426053 5.512085 6.669934 7.338953 6.931611 24 H 7.556499 7.522699 8.912422 9.641204 9.114163 25 H 8.271440 8.266151 9.664135 10.540893 9.672108 26 H 7.211757 7.333225 8.506198 9.492124 8.305056 27 H 4.930970 5.244313 6.114429 7.138788 5.828024 28 O 3.142585 2.930406 4.495490 5.040957 5.138082 29 H 2.225524 2.761470 2.684992 3.089596 3.249432 16 17 18 19 20 16 H 0.000000 17 C 6.798598 0.000000 18 C 7.232702 1.395164 0.000000 19 C 8.620213 2.404895 1.393598 0.000000 20 C 9.491627 2.778075 2.419807 1.396280 0.000000 21 C 9.155352 2.405261 2.796094 2.417386 1.396020 22 C 7.865332 1.394794 2.429797 2.795426 2.419455 23 H 7.809900 2.150569 3.407065 3.879633 3.407785 24 H 10.012109 3.388664 3.881285 3.402069 2.156096 25 H 10.555587 3.863298 3.402174 2.155050 1.085223 26 H 9.128232 3.388333 2.147421 1.085198 2.156196 27 H 6.641428 2.150651 1.084278 2.162482 3.408418 28 O 6.149518 2.890701 4.008801 4.977983 5.078034 29 H 4.032269 4.464564 5.547905 6.812048 7.153243 21 22 23 24 25 21 C 0.000000 22 C 1.393921 0.000000 23 H 2.162195 1.084298 0.000000 24 H 1.085196 2.147934 2.487762 0.000000 25 H 2.154759 3.401949 4.305314 2.484340 0.000000 26 H 3.401945 3.880624 4.964818 4.300514 2.484480 27 H 3.880277 3.406844 4.293226 4.965451 4.305905 28 O 4.246623 3.052951 2.729497 4.794027 6.065409 29 H 6.342996 4.958174 4.492907 6.934813 8.219745 26 27 28 29 26 H 0.000000 27 H 2.488006 0.000000 28 O 5.915145 4.403637 0.000000 29 H 7.685899 5.579798 2.767213 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.733179 0.960890 -0.526011 2 6 0 0.285110 1.273352 -0.215800 3 7 0 -0.467270 0.106981 -0.405858 4 6 0 0.310084 -0.976014 -0.835527 5 8 0 -0.108950 -2.093304 -1.055385 6 6 0 1.748553 -0.516578 -0.945343 7 1 0 2.142986 -0.737853 -1.937151 8 6 0 2.595827 -1.149946 0.203980 9 1 0 2.426647 -2.210310 0.376809 10 8 0 2.144155 -0.364001 1.323226 11 6 0 2.565063 0.908520 0.796119 12 1 0 2.366461 1.709928 1.503952 13 6 0 3.993815 0.633161 0.380036 14 1 0 4.784756 1.368152 0.302758 15 6 0 4.012661 -0.656307 0.007986 16 1 0 4.822596 -1.215721 -0.442359 17 6 0 -1.855940 0.013349 -0.114525 18 6 0 -2.310184 -0.995558 0.735330 19 6 0 -3.671957 -1.083296 1.018160 20 6 0 -4.567064 -0.165681 0.464661 21 6 0 -4.098065 0.842976 -0.378858 22 6 0 -2.739391 0.934857 -0.676475 23 1 0 -2.362206 1.714793 -1.328498 24 1 0 -4.790200 1.559512 -0.809180 25 1 0 -5.626153 -0.235856 0.690746 26 1 0 -4.032540 -1.867708 1.675682 27 1 0 -1.603996 -1.699080 1.161960 28 8 0 -0.159881 2.338208 0.158538 29 1 0 2.129795 1.675703 -1.247144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1539756 0.2842970 0.2571456 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1297.5531953608 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.35D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 8.90D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306970.kestrel.chem.wisc.edu/Gau-67332.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(RHF) = -815.808802094 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.17243558D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Permanent disk used for amplitudes= 1177264620 words. Estimated scratch disk usage= 18268731276 words. Actual scratch disk usage= 16387831180 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1303538011D+00 E2= -0.3817578132D+00 alpha-beta T2 = 0.6655245729D+00 E2= -0.2063902682D+01 beta-beta T2 = 0.1303538011D+00 E2= -0.3817578132D+00 ANorm= 0.1387887667D+01 E2 = -0.2827418309D+01 EUMP2 = -0.81863622040266D+03 G2DrvN: will do 30 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=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 90. 87 vectors produced by pass 0 Test12= 3.42D-14 1.11D-09 XBig12= 5.69D+01 2.14D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 3.42D-14 1.11D-09 XBig12= 4.86D+00 2.23D-01. 87 vectors produced by pass 2 Test12= 3.42D-14 1.11D-09 XBig12= 1.96D-01 4.44D-02. 87 vectors produced by pass 3 Test12= 3.42D-14 1.11D-09 XBig12= 5.02D-03 5.89D-03. 87 vectors produced by pass 4 Test12= 3.42D-14 1.11D-09 XBig12= 7.34D-05 5.77D-04. 87 vectors produced by pass 5 Test12= 3.42D-14 1.11D-09 XBig12= 7.92D-07 4.51D-05. 87 vectors produced by pass 6 Test12= 3.42D-14 1.11D-09 XBig12= 6.40D-09 5.36D-06. 56 vectors produced by pass 7 Test12= 3.42D-14 1.11D-09 XBig12= 4.93D-11 4.78D-07. 4 vectors produced by pass 8 Test12= 3.42D-14 1.11D-09 XBig12= 3.29D-13 3.49D-08. 3 vectors produced by pass 9 Test12= 3.42D-14 1.11D-09 XBig12= 2.26D-15 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 672 with 90 vectors. 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. MDV= 11811160064. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 1890387072 In DefCFB: NBatch= 1 ICI= 63 ICA=488 LFMax= 70 Large arrays: LIAPS= 39842748288 LIARS= 3669726816 words. Semi-Direct transformation. ModeAB= 4 MOrb= 63 LenV= 11804335104 LASXX= 4892463765 LTotXX= 4892463765 LenRXX= 9812493621 LTotAB= 4920029856 MaxLAS= 5134816386 LenRXY= 0 NonZer= 14704957386 LenScr= 29525248000 LnRSAI= 5134816386 LnScr1= 10309905920 LExtra= 0 Total= 54782463927 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 63. (rs|ai) integrals will be sorted in core. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1303538011D+00 E2= -0.3817578132D+00 alpha-beta T2 = 0.6655245729D+00 E2= -0.2063902682D+01 beta-beta T2 = 0.1303538011D+00 E2= -0.3817578132D+00 ANorm= 0.1962769561D+01 E2 = -0.2827418309D+01 EUMP2 = -0.81863622040266D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.71D-03 Max=5.73D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=7.52D-04 Max=1.61D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.03D-04 Max=5.63D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.29D-04 Max=2.95D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.34D-05 Max=1.06D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.99D-05 Max=7.37D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.39D-06 Max=4.10D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.71D-06 Max=1.32D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-06 Max=6.90D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.19D-07 Max=1.46D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.32D-07 Max=4.06D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.80D-08 Max=8.81D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.32D-08 Max=1.79D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.41D-09 Max=1.41D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.88D-09 Max=3.06D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.79D-10 Max=1.21D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.95D-10 Max=5.35D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.91D-11 Max=2.77D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.06D-11 Max=7.61D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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. Would need an additional 18277647877 words for in-memory AO integral storage. DD1Dir will call FoFJK 3 times, MxPair= 1344 NAB= 2016 NAA= 0 NBB= 0 NumPrc= 16. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 1344 IRICut= 1297 DoRegI=F DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Discarding MO integrals. ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.58404 -20.55451 -20.55434 -15.62982 -11.38078 Alpha occ. eigenvalues -- -11.38076 -11.31869 -11.31865 -11.28445 -11.27406 Alpha occ. eigenvalues -- -11.27344 -11.25993 -11.25825 -11.24207 -11.24137 Alpha occ. eigenvalues -- -11.23992 -11.23904 -11.23822 -1.43346 -1.41718 Alpha occ. eigenvalues -- -1.40321 -1.29012 -1.16228 -1.13060 -1.08386 Alpha occ. eigenvalues -- -1.04241 -1.02251 -1.01243 -0.92026 -0.87808 Alpha occ. eigenvalues -- -0.85075 -0.82316 -0.81869 -0.78000 -0.77214 Alpha occ. eigenvalues -- -0.74470 -0.71889 -0.69841 -0.68391 -0.66943 Alpha occ. eigenvalues -- -0.65029 -0.64634 -0.62112 -0.61107 -0.60244 Alpha occ. eigenvalues -- -0.59334 -0.58489 -0.58332 -0.56599 -0.56321 Alpha occ. eigenvalues -- -0.54002 -0.53405 -0.52201 -0.51074 -0.50498 Alpha occ. eigenvalues -- -0.49749 -0.46231 -0.45858 -0.43502 -0.42850 Alpha occ. eigenvalues -- -0.37962 -0.33862 -0.33121 Alpha virt. eigenvalues -- 0.05175 0.06477 0.06689 0.06994 0.08019 Alpha virt. eigenvalues -- 0.08254 0.08480 0.09217 0.09820 0.10003 Alpha virt. eigenvalues -- 0.10403 0.10876 0.11295 0.11541 0.11866 Alpha virt. eigenvalues -- 0.12152 0.13172 0.13357 0.13967 0.14383 Alpha virt. eigenvalues -- 0.14847 0.15169 0.15584 0.16292 0.16847 Alpha virt. eigenvalues -- 0.16955 0.17996 0.18429 0.19265 0.19792 Alpha virt. eigenvalues -- 0.20245 0.20506 0.20707 0.21401 0.21661 Alpha virt. eigenvalues -- 0.21680 0.22387 0.22686 0.23104 0.24023 Alpha virt. eigenvalues -- 0.24396 0.24708 0.25327 0.25849 0.26070 Alpha virt. eigenvalues -- 0.26248 0.26567 0.26872 0.27274 0.28086 Alpha virt. eigenvalues -- 0.28544 0.28678 0.29077 0.29599 0.29766 Alpha virt. eigenvalues -- 0.30410 0.30998 0.31450 0.31948 0.32273 Alpha virt. eigenvalues -- 0.32796 0.33257 0.33418 0.33866 0.34025 Alpha virt. eigenvalues -- 0.34806 0.35390 0.36001 0.36092 0.36713 Alpha virt. eigenvalues -- 0.37412 0.38335 0.38591 0.39033 0.39738 Alpha virt. eigenvalues -- 0.40302 0.41154 0.42054 0.42456 0.43440 Alpha virt. eigenvalues -- 0.43733 0.44200 0.44861 0.45222 0.45631 Alpha virt. eigenvalues -- 0.46035 0.47031 0.47110 0.48079 0.48598 Alpha virt. eigenvalues -- 0.49612 0.49704 0.50423 0.51162 0.51723 Alpha virt. eigenvalues -- 0.51999 0.52684 0.53452 0.54038 0.55035 Alpha virt. eigenvalues -- 0.55880 0.56907 0.58124 0.59815 0.60246 Alpha virt. eigenvalues -- 0.61302 0.63258 0.66794 0.66889 0.67142 Alpha virt. eigenvalues -- 0.67577 0.68585 0.69250 0.69335 0.70481 Alpha virt. eigenvalues -- 0.71094 0.72060 0.72206 0.72851 0.73234 Alpha virt. eigenvalues -- 0.73714 0.74345 0.76040 0.76976 0.77283 Alpha virt. eigenvalues -- 0.77652 0.78402 0.79149 0.79755 0.80327 Alpha virt. eigenvalues -- 0.80830 0.81447 0.81710 0.82141 0.82437 Alpha virt. eigenvalues -- 0.82791 0.83437 0.84019 0.84366 0.84955 Alpha virt. eigenvalues -- 0.85330 0.86791 0.87091 0.87630 0.88348 Alpha virt. eigenvalues -- 0.88583 0.89013 0.89924 0.90585 0.92117 Alpha virt. eigenvalues -- 0.93711 0.94213 0.95178 0.95716 0.96403 Alpha virt. eigenvalues -- 0.96701 0.97017 0.97597 0.98158 0.98722 Alpha virt. eigenvalues -- 0.99600 0.99823 1.00541 1.01234 1.02016 Alpha virt. eigenvalues -- 1.02570 1.03777 1.04004 1.05189 1.05570 Alpha virt. eigenvalues -- 1.07186 1.07633 1.09328 1.09708 1.10150 Alpha virt. eigenvalues -- 1.11238 1.11979 1.13199 1.15109 1.15938 Alpha virt. eigenvalues -- 1.17070 1.19074 1.19674 1.20266 1.22326 Alpha virt. eigenvalues -- 1.23724 1.25366 1.27106 1.28036 1.29499 Alpha virt. eigenvalues -- 1.31398 1.32376 1.33171 1.34303 1.35259 Alpha virt. eigenvalues -- 1.36211 1.36759 1.38229 1.38615 1.39962 Alpha virt. eigenvalues -- 1.41213 1.42015 1.42651 1.42712 1.44417 Alpha virt. eigenvalues -- 1.44978 1.46149 1.46719 1.47479 1.48435 Alpha virt. eigenvalues -- 1.49847 1.50284 1.51189 1.52542 1.53122 Alpha virt. eigenvalues -- 1.53512 1.53979 1.54475 1.56569 1.57106 Alpha virt. eigenvalues -- 1.57435 1.57796 1.58533 1.59244 1.59730 Alpha virt. eigenvalues -- 1.61050 1.61398 1.61904 1.62424 1.64518 Alpha virt. eigenvalues -- 1.64842 1.65884 1.66193 1.66379 1.68828 Alpha virt. eigenvalues -- 1.70150 1.71145 1.71872 1.72416 1.73409 Alpha virt. eigenvalues -- 1.74919 1.75925 1.76375 1.78532 1.79649 Alpha virt. eigenvalues -- 1.80604 1.82536 1.83727 1.85084 1.86098 Alpha virt. eigenvalues -- 1.89199 1.89513 1.90844 1.92013 1.93390 Alpha virt. eigenvalues -- 1.95877 1.97367 1.99195 1.99714 2.02281 Alpha virt. eigenvalues -- 2.03993 2.05628 2.06275 2.07888 2.08991 Alpha virt. eigenvalues -- 2.11767 2.15058 2.16609 2.17525 2.20072 Alpha virt. eigenvalues -- 2.21364 2.22296 2.24397 2.26851 2.28523 Alpha virt. eigenvalues -- 2.29558 2.31443 2.35147 2.35402 2.36769 Alpha virt. eigenvalues -- 2.41239 2.41336 2.42199 2.45315 2.50818 Alpha virt. eigenvalues -- 2.51694 2.52102 2.52454 2.55765 2.58058 Alpha virt. eigenvalues -- 2.59664 2.61577 2.62839 2.65083 2.65687 Alpha virt. eigenvalues -- 2.68030 2.69460 2.71838 2.72412 2.79002 Alpha virt. eigenvalues -- 2.81371 2.85634 2.86170 2.91579 2.92595 Alpha virt. eigenvalues -- 2.93285 2.95372 2.96357 2.97898 2.98684 Alpha virt. eigenvalues -- 3.03388 3.03714 3.06502 3.07145 3.07657 Alpha virt. eigenvalues -- 3.08227 3.08529 3.09497 3.12627 3.18112 Alpha virt. eigenvalues -- 3.18338 3.21120 3.24462 3.24563 3.25378 Alpha virt. eigenvalues -- 3.27337 3.28865 3.30030 3.30980 3.31731 Alpha virt. eigenvalues -- 3.32640 3.33989 3.35569 3.36251 3.37682 Alpha virt. eigenvalues -- 3.41892 3.44079 3.45977 3.46775 3.48345 Alpha virt. eigenvalues -- 3.49789 3.51530 3.52150 3.53332 3.54289 Alpha virt. eigenvalues -- 3.55616 3.57711 3.60276 3.63853 3.64382 Alpha virt. eigenvalues -- 3.65355 3.66019 3.66913 3.67406 3.68285 Alpha virt. eigenvalues -- 3.68675 3.71561 3.72923 3.75038 3.76654 Alpha virt. eigenvalues -- 3.77652 3.78682 3.79786 3.83020 3.83700 Alpha virt. eigenvalues -- 3.84322 3.85416 3.86167 3.86659 3.87837 Alpha virt. eigenvalues -- 3.88759 3.90435 3.90854 3.92212 3.93036 Alpha virt. eigenvalues -- 3.93622 3.95050 3.96624 3.97132 3.97419 Alpha virt. eigenvalues -- 3.98397 3.98804 3.99347 3.99856 4.00381 Alpha virt. eigenvalues -- 4.01237 4.02232 4.04108 4.05686 4.06155 Alpha virt. eigenvalues -- 4.08214 4.09201 4.11288 4.12449 4.12850 Alpha virt. eigenvalues -- 4.13391 4.14862 4.15759 4.15896 4.17898 Alpha virt. eigenvalues -- 4.18690 4.20332 4.22024 4.23878 4.24590 Alpha virt. eigenvalues -- 4.25564 4.26106 4.27252 4.28487 4.29333 Alpha virt. eigenvalues -- 4.30456 4.32507 4.34301 4.34623 4.36535 Alpha virt. eigenvalues -- 4.38487 4.39799 4.41283 4.43928 4.50195 Alpha virt. eigenvalues -- 4.52015 4.54446 4.57802 4.60176 4.69979 Alpha virt. eigenvalues -- 4.71302 4.75229 4.81702 4.83218 4.83809 Alpha virt. eigenvalues -- 4.90181 4.95023 4.96388 5.01949 5.09206 Alpha virt. eigenvalues -- 5.22715 5.25092 5.30489 5.55125 5.61310 Alpha virt. eigenvalues -- 5.61984 5.65562 5.68655 5.71547 5.74055 Alpha virt. eigenvalues -- 5.78032 5.81373 5.91753 5.97477 6.09364 Alpha virt. eigenvalues -- 6.12392 6.19848 6.32123 6.63560 6.80964 Alpha virt. eigenvalues -- 7.38874 7.41099 7.43394 7.43620 7.56510 Alpha virt. eigenvalues -- 7.63756 7.65160 7.70344 7.71554 7.79839 Alpha virt. eigenvalues -- 7.81595 7.83409 7.85545 7.87237 8.08011 Alpha virt. eigenvalues -- 24.86013 24.93506 25.07124 25.10909 25.15602 Alpha virt. eigenvalues -- 25.16405 25.18307 25.26357 25.27492 25.28051 Alpha virt. eigenvalues -- 25.29749 25.31542 25.33760 25.46471 37.11110 Alpha virt. eigenvalues -- 51.75079 51.79725 51.80115 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.920748 -3.230043 -0.176957 1.069104 -0.040699 -1.696869 2 C -3.230043 10.200509 0.411776 -1.582537 0.009505 1.105923 3 N -0.176957 0.411776 6.954976 0.343366 0.014699 -0.221856 4 C 1.069104 -1.582537 0.343366 8.766049 0.433040 -2.586853 5 O -0.040699 0.009505 0.014699 0.433040 8.194752 0.121364 6 C -1.696869 1.105923 -0.221856 -2.586853 0.121364 10.033562 7 H -0.092591 0.003265 0.003606 -0.064459 -0.006235 0.544427 8 C 1.130395 -0.376151 0.082790 0.657781 -0.092499 -2.007623 9 H 0.005510 0.006441 -0.002449 -0.052368 0.003583 -0.001588 10 O -0.221203 0.154657 0.029932 -0.129800 -0.006890 0.044696 11 C -1.825063 0.658773 0.018396 -0.132220 0.002582 0.862724 12 H -0.048711 -0.022557 -0.001485 -0.003403 -0.000023 0.026289 13 C 0.713536 -1.082131 0.024279 0.545032 0.004619 -0.289204 14 H -0.018700 -0.007400 -0.000023 -0.001191 0.000004 0.011460 15 C -0.406649 0.670168 -0.002466 -0.951454 -0.015366 0.650459 16 H 0.006151 0.000576 0.000066 -0.009495 0.000082 -0.010489 17 C 0.183480 -1.762624 -0.550555 -0.426429 -0.097495 -0.817596 18 C 1.342232 -1.014247 -0.189753 1.137577 -0.006453 -1.126895 19 C -0.086370 0.118396 -0.001645 -0.263592 -0.047762 -0.014441 20 C 0.024016 0.017173 0.023603 0.027804 -0.002120 0.019165 21 C -0.091805 -0.178595 -0.018825 -0.096434 0.005012 0.026148 22 C -1.487433 1.775081 0.138737 -0.822945 0.039648 1.317096 23 H -0.010731 0.027685 0.013354 -0.003526 0.000122 0.005199 24 H -0.000029 0.000623 0.000793 0.000607 -0.000008 0.000000 25 H -0.000005 0.000031 0.000717 0.000153 0.000008 -0.000050 26 H 0.000026 0.000259 0.000446 0.000532 0.000045 -0.000030 27 H 0.000619 0.000648 0.003681 0.025574 -0.008984 -0.003906 28 O 0.131005 0.392518 0.007088 0.020712 0.000483 -0.060537 29 H 0.510021 -0.029402 0.002568 0.016434 0.000369 -0.098403 7 8 9 10 11 12 1 C -0.092591 1.130395 0.005510 -0.221203 -1.825063 -0.048711 2 C 0.003265 -0.376151 0.006441 0.154657 0.658773 -0.022557 3 N 0.003606 0.082790 -0.002449 0.029932 0.018396 -0.001485 4 C -0.064459 0.657781 -0.052368 -0.129800 -0.132220 -0.003403 5 O -0.006235 -0.092499 0.003583 -0.006890 0.002582 -0.000023 6 C 0.544427 -2.007623 -0.001588 0.044696 0.862724 0.026289 7 H 0.500333 0.004423 -0.000902 0.005726 -0.024042 -0.000017 8 C 0.004423 8.358282 0.431822 0.024856 -2.056814 0.004556 9 H -0.000902 0.431822 0.491698 -0.031172 0.021342 -0.000048 10 O 0.005726 0.024856 -0.031172 8.332491 0.221717 -0.033774 11 C -0.024042 -2.056814 0.021342 0.221717 8.110333 0.474780 12 H -0.000017 0.004556 -0.000048 -0.033774 0.474780 0.487768 13 C 0.019917 1.460697 -0.022013 -0.094085 -1.828036 -0.017605 14 H -0.000160 -0.020413 0.000024 0.003420 -0.012045 -0.002166 15 C -0.025235 -1.903854 0.009156 0.074128 1.360285 -0.008834 16 H 0.000815 -0.029585 -0.002304 0.002992 -0.010215 0.000010 17 C 0.002793 0.174757 -0.002915 -0.089147 0.337115 -0.003352 18 C -0.001968 0.357522 -0.002398 0.006506 -0.429687 0.002277 19 C -0.000161 0.012736 0.000974 0.011462 -0.000938 0.000419 20 C 0.000052 0.002185 0.000020 0.001285 -0.010731 0.000036 21 C -0.000398 -0.006220 -0.000035 -0.003804 0.008453 -0.000183 22 C 0.000610 -0.338996 0.002735 0.029076 0.211591 -0.000657 23 H -0.000004 0.000239 -0.000000 0.000031 0.000141 -0.000000 24 H 0.000000 -0.000005 -0.000000 0.000000 -0.000025 -0.000000 25 H 0.000000 -0.000001 0.000000 -0.000000 0.000001 -0.000000 26 H -0.000000 -0.000002 0.000000 -0.000000 0.000013 -0.000000 27 H 0.000007 -0.001840 0.000034 -0.000748 0.000837 0.000000 28 O 0.000526 0.014638 -0.000031 -0.004493 -0.112082 0.003740 29 H -0.002142 -0.023740 0.000009 0.006973 0.007548 -0.000539 13 14 15 16 17 18 1 C 0.713536 -0.018700 -0.406649 0.006151 0.183480 1.342232 2 C -1.082131 -0.007400 0.670168 0.000576 -1.762624 -1.014247 3 N 0.024279 -0.000023 -0.002466 0.000066 -0.550555 -0.189753 4 C 0.545032 -0.001191 -0.951454 -0.009495 -0.426429 1.137577 5 O 0.004619 0.000004 -0.015366 0.000082 -0.097495 -0.006453 6 C -0.289204 0.011460 0.650459 -0.010489 -0.817596 -1.126895 7 H 0.019917 -0.000160 -0.025235 0.000815 0.002793 -0.001968 8 C 1.460697 -0.020413 -1.903854 -0.029585 0.174757 0.357522 9 H -0.022013 0.000024 0.009156 -0.002304 -0.002915 -0.002398 10 O -0.094085 0.003420 0.074128 0.002992 -0.089147 0.006506 11 C -1.828036 -0.012045 1.360285 -0.010215 0.337115 -0.429687 12 H -0.017605 -0.002166 -0.008834 0.000010 -0.003352 0.002277 13 C 7.597726 0.443638 -1.284572 -0.033188 0.035580 0.164932 14 H 0.443638 0.506506 -0.022367 -0.003163 -0.000034 -0.000071 15 C -1.284572 -0.022367 7.618910 0.461077 -0.002767 -0.177292 16 H -0.033188 -0.003163 0.461077 0.505182 0.000008 0.000048 17 C 0.035580 -0.000034 -0.002767 0.000008 14.105908 -2.170779 18 C 0.164932 -0.000071 -0.177292 0.000048 -2.170779 13.369206 19 C 0.000904 0.000001 0.003863 -0.000002 1.112480 -3.040906 20 C 0.001416 0.000000 -0.000948 0.000000 -1.350599 1.009342 21 C -0.006448 -0.000001 0.005144 -0.000001 1.115777 -1.465910 22 C -0.152892 0.000096 0.145168 -0.000029 -3.704659 -2.252027 23 H -0.000089 -0.000000 0.000104 -0.000000 -0.133214 0.004088 24 H -0.000001 0.000000 0.000001 0.000000 0.014746 -0.003049 25 H 0.000000 -0.000000 -0.000000 0.000000 0.001610 0.007324 26 H -0.000002 -0.000000 0.000001 0.000000 0.021523 -0.064305 27 H -0.000254 0.000000 0.000538 -0.000000 -0.078691 0.499175 28 O -0.002772 0.000059 -0.001478 0.000004 0.010829 0.063239 29 H -0.032887 0.001026 0.020568 -0.000163 -0.001168 -0.001535 19 20 21 22 23 24 1 C -0.086370 0.024016 -0.091805 -1.487433 -0.010731 -0.000029 2 C 0.118396 0.017173 -0.178595 1.775081 0.027685 0.000623 3 N -0.001645 0.023603 -0.018825 0.138737 0.013354 0.000793 4 C -0.263592 0.027804 -0.096434 -0.822945 -0.003526 0.000607 5 O -0.047762 -0.002120 0.005012 0.039648 0.000122 -0.000008 6 C -0.014441 0.019165 0.026148 1.317096 0.005199 0.000000 7 H -0.000161 0.000052 -0.000398 0.000610 -0.000004 0.000000 8 C 0.012736 0.002185 -0.006220 -0.338996 0.000239 -0.000005 9 H 0.000974 0.000020 -0.000035 0.002735 -0.000000 -0.000000 10 O 0.011462 0.001285 -0.003804 0.029076 0.000031 0.000000 11 C -0.000938 -0.010731 0.008453 0.211591 0.000141 -0.000025 12 H 0.000419 0.000036 -0.000183 -0.000657 -0.000000 -0.000000 13 C 0.000904 0.001416 -0.006448 -0.152892 -0.000089 -0.000001 14 H 0.000001 0.000000 -0.000001 0.000096 -0.000000 0.000000 15 C 0.003863 -0.000948 0.005144 0.145168 0.000104 0.000001 16 H -0.000002 0.000000 -0.000001 -0.000029 -0.000000 0.000000 17 C 1.112480 -1.350599 1.115777 -3.704659 -0.133214 0.014746 18 C -3.040906 1.009342 -1.465910 -2.252027 0.004088 -0.003049 19 C 8.046938 -0.252342 0.736348 -0.378842 -0.006685 0.013254 20 C -0.252342 5.670222 -0.197838 0.694564 0.020023 -0.052196 21 C 0.736348 -0.197838 7.182507 -1.092412 -0.083258 0.442100 22 C -0.378842 0.694564 -1.092412 11.397847 0.544427 -0.058901 23 H -0.006685 0.020023 -0.083258 0.544427 0.519649 -0.005309 24 H 0.013254 -0.052196 0.442100 -0.058901 -0.005309 0.548965 25 H -0.053616 0.449095 -0.053741 0.007303 -0.000217 -0.004992 26 H 0.445766 -0.057406 0.014895 -0.003903 0.000058 -0.000231 27 H -0.085042 0.014018 -0.002923 0.002878 -0.000190 0.000056 28 O -0.004770 -0.001809 -0.065508 -0.068229 -0.007306 0.000050 29 H 0.000528 -0.000197 0.000011 -0.002376 -0.000010 0.000000 25 26 27 28 29 1 C -0.000005 0.000026 0.000619 0.131005 0.510021 2 C 0.000031 0.000259 0.000648 0.392518 -0.029402 3 N 0.000717 0.000446 0.003681 0.007088 0.002568 4 C 0.000153 0.000532 0.025574 0.020712 0.016434 5 O 0.000008 0.000045 -0.008984 0.000483 0.000369 6 C -0.000050 -0.000030 -0.003906 -0.060537 -0.098403 7 H 0.000000 -0.000000 0.000007 0.000526 -0.002142 8 C -0.000001 -0.000002 -0.001840 0.014638 -0.023740 9 H 0.000000 0.000000 0.000034 -0.000031 0.000009 10 O -0.000000 -0.000000 -0.000748 -0.004493 0.006973 11 C 0.000001 0.000013 0.000837 -0.112082 0.007548 12 H -0.000000 -0.000000 0.000000 0.003740 -0.000539 13 C 0.000000 -0.000002 -0.000254 -0.002772 -0.032887 14 H -0.000000 -0.000000 0.000000 0.000059 0.001026 15 C -0.000000 0.000001 0.000538 -0.001478 0.020568 16 H 0.000000 0.000000 -0.000000 0.000004 -0.000163 17 C 0.001610 0.021523 -0.078691 0.010829 -0.001168 18 C 0.007324 -0.064305 0.499175 0.063239 -0.001535 19 C -0.053616 0.445766 -0.085042 -0.004770 0.000528 20 C 0.449095 -0.057406 0.014018 -0.001809 -0.000197 21 C -0.053741 0.014895 -0.002923 -0.065508 0.000011 22 C 0.007303 -0.003903 0.002878 -0.068229 -0.002376 23 H -0.000217 0.000058 -0.000190 -0.007306 -0.000010 24 H -0.004992 -0.000231 0.000056 0.000050 0.000000 25 H 0.548211 -0.005005 -0.000211 0.000009 -0.000000 26 H -0.005005 0.548363 -0.005148 -0.000002 -0.000000 27 H -0.000211 -0.005148 0.513665 -0.000060 0.000006 28 O 0.000009 -0.000002 -0.000060 8.200206 -0.006185 29 H -0.000000 -0.000000 0.000006 -0.006185 0.502007 Mulliken charges: 1 1 C 0.397017 2 C -0.268320 3 N 0.091140 4 C 0.082939 5 O -0.505382 6 C 0.167828 7 H 0.131812 8 C 0.140063 9 H 0.144877 10 O -0.334832 11 C 0.145269 12 H 0.143477 13 C -0.166099 14 H 0.121499 15 C -0.216286 16 H 0.121624 17 C 0.075417 18 C -0.016195 19 C -0.266954 20 C -0.047832 21 C -0.172053 22 C 0.057444 23 H 0.115420 24 H 0.103550 25 H 0.103376 26 H 0.104106 27 H 0.126259 28 O -0.509843 29 H 0.130679 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.527696 2 C -0.268320 3 N 0.091140 4 C 0.082939 5 O -0.505382 6 C 0.299640 8 C 0.284939 10 O -0.334832 11 C 0.288746 13 C -0.044600 15 C -0.094662 17 C 0.075417 18 C 0.110064 19 C -0.162848 20 C 0.055544 21 C -0.068503 22 C 0.172864 28 O -0.509843 APT charges: 1 1 C -0.133171 2 C 1.019598 3 N -0.951997 4 C 1.023046 5 O -0.679215 6 C -0.130222 7 H 0.012692 8 C 0.378437 9 H 0.022680 10 O -0.578502 11 C 0.381766 12 H 0.022944 13 C -0.092101 14 H 0.067851 15 C -0.092024 16 H 0.067588 17 C 0.341874 18 C -0.089699 19 C -0.016061 20 C -0.047976 21 C -0.019578 22 C -0.083102 23 H 0.065401 24 H 0.035506 25 H 0.040522 26 H 0.036148 27 H 0.067334 28 O -0.676736 29 H 0.006996 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.126174 2 C 1.019598 3 N -0.951997 4 C 1.023046 5 O -0.679215 6 C -0.117530 8 C 0.401117 10 O -0.578502 11 C 0.404710 13 C -0.024250 15 C -0.024437 17 C 0.341874 18 C -0.022365 19 C 0.020087 20 C -0.007454 21 C 0.015929 22 C -0.017701 28 O -0.676736 Electronic spatial extent (au): = 4287.2783 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1446 Y= 0.4920 Z= -1.5340 Tot= 3.5332 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.9700 YY= -111.9953 ZZ= -105.9449 XY= 1.1741 XZ= -6.7730 YZ= -7.3309 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.0000 YY= -12.0252 ZZ= -5.9749 XY= 1.1741 XZ= -6.7730 YZ= -7.3309 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.9921 YYY= -8.9862 ZZZ= -7.7476 XYY= 22.6843 XXY= 8.9802 XXZ= -7.5501 XZZ= 2.7189 YZZ= 7.2253 YYZ= 10.1676 XYZ= 24.1193 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4072.4343 YYYY= -968.2384 ZZZZ= -442.5517 XXXY= -13.3326 XXXZ= -90.8952 YYYX= -5.6086 YYYZ= -42.1557 ZZZX= -9.7933 ZZZY= 1.8486 XXYY= -829.0307 XXZZ= -879.3897 YYZZ= -212.0142 XXYZ= -26.8901 YYXZ= 3.7096 ZZXY= 13.8155 N-N= 1.297553195361D+03 E-N=-4.504319060662D+03 KE= 8.147830766121D+02 Exact polarizability: 215.541 -1.354 161.278 -6.161 -5.133 121.725 Approx polarizability: 157.119 -2.198 162.933 -4.332 -6.204 129.802 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.8082 -1.4947 -0.0049 -0.0012 -0.0004 0.2396 Low frequencies --- 40.4007 43.4543 80.3682 Diagonal vibrational polarizability: 26.0766017 26.2775745 46.9388844 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 -- 40.4003 43.4540 80.3682 Red. masses -- 4.6757 5.1948 4.9669 Frc consts -- 0.0045 0.0058 0.0189 IR Inten -- 0.9807 1.8001 1.9993 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 0.02 -0.01 -0.06 0.04 -0.00 -0.06 2 6 0.01 0.03 -0.03 0.01 0.01 -0.14 0.06 0.04 0.03 3 7 0.01 0.04 -0.08 0.01 -0.00 -0.11 0.01 0.07 0.05 4 6 0.01 0.05 -0.11 0.02 -0.01 -0.07 -0.05 0.06 -0.02 5 8 -0.00 0.06 -0.16 0.02 -0.01 -0.08 -0.13 0.10 -0.12 6 6 0.02 0.04 -0.04 0.03 -0.03 -0.00 -0.03 -0.03 0.04 7 1 0.05 0.08 -0.04 0.10 -0.08 0.03 0.02 -0.13 0.09 8 6 -0.05 -0.03 -0.03 -0.06 0.00 0.09 -0.11 0.01 0.14 9 1 -0.07 -0.03 -0.10 -0.09 0.01 0.12 -0.22 0.04 0.25 10 8 -0.10 -0.08 -0.02 -0.13 0.06 0.02 -0.01 0.18 0.05 11 6 -0.06 -0.06 0.07 -0.07 0.03 -0.00 0.10 0.08 -0.10 12 1 -0.09 -0.09 0.10 -0.10 0.06 -0.05 0.20 0.17 -0.18 13 6 -0.04 -0.05 0.14 -0.04 -0.01 0.11 0.06 -0.11 -0.11 14 1 -0.03 -0.05 0.22 -0.03 -0.03 0.14 0.13 -0.20 -0.21 15 6 -0.03 -0.03 0.07 -0.04 -0.03 0.17 -0.07 -0.16 0.06 16 1 -0.01 -0.02 0.09 -0.02 -0.06 0.25 -0.13 -0.30 0.11 17 6 0.02 0.02 -0.04 0.02 -0.01 -0.04 0.01 0.06 0.06 18 6 0.11 0.12 0.14 0.06 -0.11 -0.14 0.05 0.02 0.04 19 6 0.13 0.10 0.21 0.08 -0.10 -0.04 0.04 -0.10 -0.03 20 6 0.06 -0.02 0.11 0.06 0.00 0.15 -0.00 -0.17 -0.09 21 6 -0.03 -0.13 -0.07 0.03 0.10 0.25 -0.04 -0.12 -0.04 22 6 -0.04 -0.11 -0.14 0.01 0.09 0.14 -0.03 -0.00 0.03 23 1 -0.10 -0.19 -0.27 -0.03 0.17 0.22 -0.06 0.03 0.05 24 1 -0.08 -0.23 -0.14 0.02 0.18 0.40 -0.07 -0.17 -0.07 25 1 0.07 -0.04 0.17 0.08 0.01 0.23 -0.01 -0.27 -0.16 26 1 0.19 0.19 0.35 0.11 -0.17 -0.11 0.07 -0.13 -0.06 27 1 0.17 0.23 0.21 0.06 -0.18 -0.28 0.08 0.07 0.06 28 8 -0.01 0.02 -0.03 0.01 0.03 -0.20 0.11 0.05 0.07 29 1 0.07 0.05 0.08 0.07 -0.04 -0.06 -0.00 -0.06 -0.14 4 5 6 A A A Frequencies -- 86.2914 136.2547 174.4728 Red. masses -- 7.1224 8.8785 6.4777 Frc consts -- 0.0312 0.0971 0.1162 IR Inten -- 0.7683 4.2182 1.0795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.04 0.01 0.02 -0.04 0.01 -0.03 0.19 2 6 -0.03 -0.13 0.07 0.02 0.03 -0.00 -0.03 0.02 0.02 3 7 -0.01 -0.12 -0.09 -0.05 0.12 -0.31 -0.06 0.05 -0.11 4 6 0.03 -0.08 -0.11 -0.00 0.03 0.03 -0.03 0.02 0.02 5 8 0.05 -0.07 -0.23 0.06 -0.07 0.41 -0.05 0.05 -0.10 6 6 0.03 -0.05 0.03 -0.01 0.02 -0.04 0.00 -0.03 0.18 7 1 0.14 -0.09 0.08 -0.03 0.00 -0.04 0.02 0.01 0.17 8 6 -0.01 0.06 0.13 -0.05 -0.01 -0.03 0.09 -0.03 0.11 9 1 -0.02 0.08 0.24 -0.11 0.00 -0.04 0.12 -0.04 0.14 10 8 0.01 0.18 0.05 -0.06 0.02 -0.05 0.24 -0.04 0.17 11 6 0.02 0.12 -0.09 0.00 0.00 -0.04 0.13 -0.03 0.11 12 1 0.03 0.20 -0.17 0.02 0.01 -0.05 0.23 -0.04 0.15 13 6 0.01 0.07 -0.07 0.00 -0.06 0.00 0.09 -0.01 -0.10 14 1 0.01 0.05 -0.16 0.04 -0.10 0.03 0.06 0.01 -0.25 15 6 -0.00 0.02 0.08 -0.03 -0.07 0.02 0.06 -0.02 -0.10 16 1 -0.01 -0.04 0.13 -0.04 -0.11 0.06 -0.00 0.00 -0.23 17 6 -0.01 -0.10 -0.09 -0.03 0.08 -0.21 -0.09 0.02 -0.17 18 6 -0.04 -0.03 -0.03 0.11 0.05 -0.18 -0.02 0.00 -0.15 19 6 -0.03 0.12 0.08 0.15 -0.03 -0.04 0.02 -0.01 0.01 20 6 0.02 0.19 0.11 0.04 -0.06 0.07 -0.04 0.00 0.13 21 6 0.05 0.09 0.01 -0.10 -0.03 0.04 -0.13 -0.02 0.05 22 6 0.03 -0.06 -0.09 -0.13 0.05 -0.11 -0.16 -0.01 -0.11 23 1 0.06 -0.12 -0.15 -0.23 0.08 -0.13 -0.24 -0.00 -0.15 24 1 0.08 0.14 0.02 -0.18 -0.05 0.13 -0.18 -0.03 0.12 25 1 0.03 0.31 0.21 0.07 -0.12 0.19 -0.01 0.03 0.27 26 1 -0.06 0.19 0.14 0.26 -0.05 -0.01 0.10 -0.01 0.06 27 1 -0.08 -0.07 -0.04 0.18 0.08 -0.26 0.03 0.01 -0.21 28 8 -0.05 -0.21 0.28 0.08 -0.05 0.31 -0.07 0.06 -0.14 29 1 -0.15 -0.04 -0.12 0.01 0.02 -0.04 0.02 -0.06 0.16 7 8 9 A A A Frequencies -- 213.8646 264.0691 270.3024 Red. masses -- 5.3946 6.1375 5.4683 Frc consts -- 0.1454 0.2522 0.2354 IR Inten -- 0.7736 2.5032 0.4882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.14 0.07 -0.08 -0.01 0.08 -0.01 -0.00 0.04 2 6 -0.06 0.06 0.05 -0.06 0.01 0.03 -0.04 -0.06 -0.04 3 7 0.02 -0.02 0.06 0.03 -0.00 0.00 -0.03 -0.04 -0.14 4 6 0.07 0.08 0.00 -0.06 -0.02 0.03 0.03 -0.06 -0.06 5 8 0.23 0.00 0.07 -0.17 0.01 0.04 0.17 -0.11 -0.06 6 6 0.00 0.17 -0.03 -0.08 -0.03 0.07 0.02 0.00 0.02 7 1 0.03 0.22 -0.03 -0.04 -0.02 0.08 0.07 0.03 0.03 8 6 -0.14 0.02 -0.03 -0.08 -0.02 0.06 0.00 -0.01 0.03 9 1 -0.33 0.04 -0.08 -0.05 -0.02 0.07 -0.01 -0.01 0.03 10 8 -0.03 0.05 -0.01 -0.01 -0.02 0.09 0.04 -0.01 0.04 11 6 0.11 0.01 -0.00 -0.08 -0.02 0.06 0.02 -0.01 0.02 12 1 0.29 0.01 0.04 -0.04 -0.02 0.08 0.06 -0.01 0.03 13 6 0.07 -0.19 -0.07 -0.13 0.03 -0.12 0.01 -0.02 -0.04 14 1 0.17 -0.30 -0.09 -0.19 0.08 -0.31 0.01 -0.02 -0.08 15 6 -0.08 -0.21 -0.02 -0.13 0.03 -0.12 0.00 -0.03 -0.01 16 1 -0.16 -0.33 -0.01 -0.20 0.08 -0.31 -0.02 -0.04 -0.03 17 6 0.01 -0.08 0.00 0.10 0.01 -0.02 -0.01 0.14 0.04 18 6 -0.03 -0.08 -0.02 0.19 -0.01 -0.02 0.05 0.22 0.15 19 6 -0.04 0.00 0.00 0.21 -0.02 -0.04 0.03 0.05 0.02 20 6 0.01 0.07 0.04 0.24 0.01 -0.06 -0.04 -0.14 -0.17 21 6 0.04 0.01 -0.01 0.21 0.04 -0.04 -0.05 0.04 0.04 22 6 0.04 -0.08 -0.03 0.19 0.04 -0.04 -0.03 0.21 0.17 23 1 0.08 -0.11 -0.05 0.24 0.02 -0.03 -0.07 0.30 0.25 24 1 0.08 0.04 -0.02 0.18 0.04 -0.01 -0.09 0.01 0.04 25 1 0.01 0.15 0.09 0.24 0.01 -0.06 -0.08 -0.36 -0.39 26 1 -0.07 0.02 0.01 0.17 -0.01 -0.06 0.07 0.02 0.01 27 1 -0.06 -0.12 -0.02 0.23 0.02 -0.04 0.09 0.31 0.22 28 8 -0.21 0.04 -0.07 -0.18 -0.03 0.01 -0.17 -0.12 -0.02 29 1 -0.05 0.19 0.09 -0.04 -0.03 0.08 -0.01 0.00 0.04 10 11 12 A A A Frequencies -- 326.8051 406.9493 407.8002 Red. masses -- 5.1787 2.9871 6.3168 Frc consts -- 0.3259 0.2915 0.6189 IR Inten -- 11.7831 0.1405 0.5186 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.03 0.00 0.00 0.00 -0.04 -0.03 -0.04 2 6 0.06 0.01 -0.02 0.00 -0.00 -0.01 0.01 -0.05 0.11 3 7 0.00 0.00 -0.01 0.00 0.00 -0.02 0.05 -0.07 0.37 4 6 0.06 0.01 -0.02 -0.00 0.01 -0.01 0.02 -0.06 0.16 5 8 0.25 -0.05 -0.04 -0.01 0.01 0.01 0.14 -0.06 -0.09 6 6 0.00 0.01 0.04 0.00 0.00 -0.00 -0.02 -0.04 0.02 7 1 0.08 -0.03 0.08 0.01 0.00 0.00 -0.15 -0.07 -0.03 8 6 -0.10 -0.02 0.08 -0.00 0.00 0.00 0.02 -0.03 -0.02 9 1 -0.10 -0.02 0.07 -0.00 0.00 0.00 0.02 -0.03 -0.02 10 8 -0.06 -0.03 0.10 0.00 0.00 0.00 -0.07 -0.02 -0.07 11 6 -0.10 -0.03 0.08 0.00 0.00 0.00 -0.05 -0.01 -0.08 12 1 -0.10 -0.02 0.07 0.00 -0.00 0.00 -0.06 -0.01 -0.09 13 6 -0.18 0.04 -0.14 0.00 -0.00 0.00 -0.05 0.01 -0.05 14 1 -0.29 0.12 -0.45 0.00 -0.00 -0.00 -0.08 0.04 -0.04 15 6 -0.18 0.04 -0.15 -0.00 0.00 -0.00 0.02 -0.01 0.05 16 1 -0.29 0.13 -0.45 -0.00 0.00 -0.01 0.08 -0.02 0.16 17 6 -0.00 -0.02 0.01 0.01 -0.01 0.00 -0.03 0.21 -0.04 18 6 -0.03 -0.02 0.01 -0.03 -0.13 -0.16 0.04 0.12 -0.18 19 6 -0.03 0.01 0.01 0.03 0.13 0.17 0.12 -0.02 -0.04 20 6 -0.03 0.01 0.01 -0.00 -0.00 -0.00 0.06 0.00 0.11 21 6 -0.01 -0.01 -0.01 -0.02 -0.13 -0.16 -0.09 -0.04 -0.04 22 6 -0.01 -0.02 0.01 0.03 0.12 0.17 -0.09 0.15 -0.13 23 1 -0.00 -0.03 0.01 0.06 0.27 0.37 -0.22 0.20 -0.14 24 1 -0.00 -0.01 -0.03 -0.04 -0.26 -0.35 -0.21 -0.14 -0.02 25 1 -0.03 0.02 0.00 -0.00 -0.00 -0.01 0.09 0.01 0.27 26 1 -0.04 0.01 0.02 0.05 0.27 0.35 0.24 -0.06 -0.04 27 1 -0.04 -0.03 0.02 -0.07 -0.29 -0.35 0.17 0.18 -0.28 28 8 0.27 0.08 0.01 -0.01 -0.00 -0.00 -0.04 -0.02 -0.01 29 1 0.08 -0.01 0.09 0.01 0.00 0.00 -0.11 -0.03 -0.07 13 14 15 A A A Frequencies -- 431.9355 488.4941 510.1154 Red. masses -- 4.4203 4.4714 4.2054 Frc consts -- 0.4859 0.6287 0.6448 IR Inten -- 0.9585 12.1157 8.0357 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.03 -0.15 -0.02 0.08 -0.08 -0.03 -0.04 2 6 0.07 -0.09 0.02 -0.10 -0.00 0.12 -0.07 0.07 -0.06 3 7 0.00 -0.07 0.04 -0.12 -0.03 -0.00 -0.11 0.07 -0.11 4 6 -0.07 -0.08 -0.01 -0.07 -0.05 0.04 -0.09 -0.02 0.01 5 8 -0.04 -0.10 -0.01 0.05 -0.09 -0.05 0.11 -0.09 -0.06 6 6 -0.08 0.02 -0.02 -0.12 0.03 0.03 -0.12 -0.03 0.05 7 1 -0.05 0.00 -0.00 -0.20 0.12 -0.02 -0.18 -0.06 0.03 8 6 -0.11 0.11 -0.06 -0.01 0.02 -0.07 0.00 -0.01 -0.02 9 1 -0.05 0.11 -0.01 -0.01 0.02 -0.08 0.04 -0.01 -0.00 10 8 -0.01 0.11 0.02 0.04 0.01 -0.03 0.09 -0.01 0.03 11 6 0.10 0.08 0.09 0.00 0.03 -0.06 -0.01 -0.00 -0.04 12 1 0.04 0.10 0.05 0.05 0.02 -0.04 -0.03 0.01 -0.06 13 6 0.14 -0.04 0.24 0.03 -0.00 0.00 0.03 -0.01 0.06 14 1 0.29 -0.19 0.48 0.11 -0.07 0.24 0.10 -0.07 0.28 15 6 -0.14 0.09 -0.23 0.04 -0.02 0.05 0.02 -0.00 0.00 16 1 -0.28 0.08 -0.47 0.14 -0.11 0.34 0.09 -0.05 0.17 17 6 -0.01 0.03 -0.01 -0.09 -0.14 -0.16 -0.01 0.12 0.24 18 6 0.01 0.02 -0.03 0.03 -0.04 0.02 0.04 -0.06 0.05 19 6 0.02 -0.01 -0.01 0.06 0.02 0.10 0.02 -0.07 -0.08 20 6 0.01 -0.01 0.02 0.09 -0.07 -0.13 0.09 0.12 0.09 21 6 -0.01 -0.01 -0.00 0.06 0.08 0.04 0.01 -0.03 -0.13 22 6 -0.01 0.03 -0.03 0.03 0.04 -0.02 0.01 0.00 0.03 23 1 -0.04 0.03 -0.03 0.13 0.12 0.14 0.07 -0.21 -0.19 24 1 -0.03 -0.02 0.01 0.04 0.17 0.22 -0.04 -0.21 -0.36 25 1 0.02 -0.00 0.04 0.08 -0.10 -0.19 0.10 0.13 0.12 26 1 0.04 -0.02 -0.01 0.03 0.17 0.26 -0.10 -0.21 -0.31 27 1 0.03 0.04 -0.05 0.12 0.12 0.14 0.01 -0.22 -0.17 28 8 0.06 -0.07 -0.06 0.15 0.16 -0.03 0.00 0.07 0.04 29 1 -0.01 0.00 -0.01 -0.30 0.01 0.02 -0.03 -0.11 -0.09 16 17 18 A A A Frequencies -- 540.9710 600.2969 616.3080 Red. masses -- 4.2500 7.8062 9.8800 Frc consts -- 0.7328 1.6574 2.2111 IR Inten -- 1.3517 12.1791 12.4003 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.17 -0.05 0.01 -0.20 0.01 -0.09 -0.02 2 6 -0.03 0.14 -0.11 -0.04 0.03 -0.21 0.01 -0.32 -0.01 3 7 0.00 0.07 0.03 0.02 -0.05 0.19 -0.17 -0.00 0.01 4 6 0.04 0.06 0.18 -0.04 0.08 -0.21 0.00 0.29 0.12 5 8 0.11 0.09 -0.06 0.01 0.01 0.08 0.09 0.34 0.06 6 6 -0.02 -0.14 0.12 -0.04 0.09 -0.18 0.01 0.07 0.02 7 1 -0.18 -0.36 0.10 0.17 -0.03 -0.07 -0.15 -0.05 -0.01 8 6 0.03 -0.05 0.05 -0.10 0.03 0.00 -0.02 0.01 -0.02 9 1 0.13 -0.06 0.12 -0.20 0.03 -0.09 -0.05 0.00 -0.07 10 8 -0.01 -0.00 -0.01 0.38 -0.06 0.23 0.03 -0.00 0.02 11 6 -0.03 -0.02 -0.07 -0.10 -0.02 -0.01 -0.02 0.01 -0.03 12 1 -0.13 0.01 -0.13 -0.20 0.03 -0.10 -0.06 0.04 -0.08 13 6 0.02 -0.06 0.14 -0.09 -0.01 0.07 -0.02 0.00 0.01 14 1 0.06 -0.09 0.28 -0.00 -0.09 0.29 0.01 -0.02 0.09 15 6 -0.03 0.02 -0.15 -0.09 -0.03 0.06 -0.02 -0.00 -0.00 16 1 -0.07 0.08 -0.30 -0.01 -0.08 0.29 0.01 -0.02 0.07 17 6 -0.01 -0.08 -0.09 -0.04 0.02 -0.06 -0.17 -0.06 0.08 18 6 -0.01 -0.03 -0.01 -0.08 0.04 -0.05 0.12 -0.15 0.10 19 6 -0.00 0.04 0.05 -0.04 -0.06 0.08 0.12 0.01 -0.02 20 6 -0.02 -0.04 -0.07 0.02 -0.06 -0.00 0.15 0.06 -0.08 21 6 0.02 0.03 0.05 0.07 -0.03 0.04 -0.14 0.17 -0.10 22 6 0.01 -0.03 -0.00 0.04 0.07 -0.09 -0.12 0.01 0.01 23 1 0.03 0.05 0.10 -0.00 0.17 0.01 0.10 -0.08 0.04 24 1 0.05 0.13 0.15 0.02 0.00 0.18 -0.20 0.13 -0.05 25 1 -0.02 -0.04 -0.07 0.01 0.07 -0.01 0.19 -0.10 0.03 26 1 0.01 0.13 0.16 0.02 -0.00 0.18 -0.10 0.09 -0.05 27 1 -0.00 0.05 0.11 0.01 0.17 0.01 0.19 -0.13 0.04 28 8 -0.12 0.05 0.09 0.02 -0.04 0.06 0.10 -0.32 -0.13 29 1 0.18 -0.25 -0.27 0.14 0.07 -0.03 -0.18 0.03 0.00 19 20 21 A A A Frequencies -- 622.2809 658.1127 666.6869 Red. masses -- 6.7058 4.9690 2.6928 Frc consts -- 1.5299 1.2680 0.7052 IR Inten -- 0.6072 16.8434 10.9893 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.04 0.11 0.14 -0.01 -0.06 -0.04 0.06 2 6 0.00 -0.08 -0.01 0.10 0.04 -0.24 0.02 -0.06 0.09 3 7 -0.09 0.02 -0.11 0.01 -0.02 -0.02 0.06 0.01 -0.06 4 6 -0.00 0.08 0.10 -0.08 -0.08 0.27 0.06 0.02 0.05 5 8 0.03 0.11 -0.00 -0.02 -0.05 -0.10 0.01 0.07 0.00 6 6 0.00 0.01 0.07 -0.14 0.12 0.11 -0.02 -0.02 0.05 7 1 -0.12 -0.00 0.03 -0.41 0.05 0.02 -0.04 0.01 0.03 8 6 0.03 -0.01 -0.00 -0.06 0.07 -0.13 -0.04 0.01 -0.05 9 1 0.04 -0.01 0.00 -0.13 0.06 -0.27 0.01 -0.00 -0.07 10 8 -0.09 0.01 -0.05 0.02 -0.03 0.00 0.04 -0.01 0.04 11 6 0.02 0.00 0.00 0.03 0.01 0.11 -0.06 0.02 -0.08 12 1 0.04 -0.01 0.02 0.11 -0.06 0.21 -0.02 0.06 -0.12 13 6 0.02 0.00 -0.02 -0.03 0.04 -0.11 -0.07 0.01 -0.05 14 1 0.01 0.02 -0.06 -0.01 0.03 -0.10 0.13 -0.14 0.61 15 6 0.03 0.00 -0.02 -0.01 -0.02 0.09 -0.07 0.02 -0.08 16 1 0.02 0.01 -0.05 0.07 -0.12 0.37 0.12 -0.19 0.52 17 6 -0.08 0.09 -0.04 0.04 0.01 0.02 0.11 -0.00 -0.04 18 6 -0.24 0.10 0.00 0.00 -0.02 -0.05 0.01 0.09 -0.03 19 6 -0.19 -0.24 0.18 0.01 0.06 0.03 -0.01 0.05 -0.07 20 6 0.09 -0.07 0.09 -0.04 -0.03 -0.04 -0.11 0.01 0.05 21 6 0.27 -0.15 0.03 0.01 0.02 0.06 0.03 -0.09 0.03 22 6 0.18 0.19 -0.14 0.00 -0.06 -0.02 0.05 -0.05 0.06 23 1 0.10 0.17 -0.22 -0.02 -0.07 -0.04 -0.06 -0.03 0.04 24 1 0.11 -0.30 0.04 0.05 0.05 0.05 0.13 -0.05 -0.06 25 1 0.01 0.23 -0.19 -0.04 -0.05 -0.06 -0.12 0.01 0.03 26 1 -0.14 -0.33 0.10 0.04 0.07 0.05 0.10 -0.02 -0.09 27 1 -0.11 0.13 -0.17 -0.04 -0.06 -0.04 -0.08 0.02 0.00 28 8 0.03 -0.08 -0.03 0.04 -0.12 0.04 0.01 -0.03 -0.04 29 1 -0.04 -0.02 -0.00 0.34 0.05 0.02 -0.15 -0.03 0.02 22 23 24 A A A Frequencies -- 684.5568 717.7052 721.9730 Red. masses -- 2.7318 2.7120 2.7963 Frc consts -- 0.7542 0.8231 0.8588 IR Inten -- 18.7474 60.2478 24.1761 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.12 -0.07 0.03 -0.01 0.07 0.02 2 6 0.02 -0.01 0.07 0.10 0.04 0.05 -0.06 0.03 -0.14 3 7 0.00 0.03 -0.00 0.00 0.06 0.02 0.01 -0.05 0.05 4 6 -0.02 0.03 -0.05 -0.10 0.06 -0.11 0.07 -0.05 -0.03 5 8 0.02 -0.00 0.01 0.05 -0.03 0.02 -0.05 -0.01 0.01 6 6 -0.01 -0.03 -0.02 -0.06 -0.08 -0.02 0.12 0.02 0.05 7 1 0.03 -0.02 -0.01 -0.01 -0.11 0.01 0.25 0.07 0.09 8 6 -0.01 -0.01 0.01 -0.06 -0.01 0.00 0.06 0.03 0.04 9 1 0.03 -0.01 0.04 0.09 -0.03 0.02 0.13 0.02 0.02 10 8 -0.00 -0.00 0.00 -0.07 -0.03 0.02 -0.11 -0.00 0.06 11 6 0.00 -0.00 -0.02 0.07 -0.04 0.01 -0.04 -0.01 0.02 12 1 -0.01 0.01 -0.05 0.09 -0.02 -0.00 0.13 0.01 0.04 13 6 0.00 0.02 -0.00 0.05 0.10 -0.11 -0.01 -0.04 -0.11 14 1 0.01 0.01 0.06 0.12 0.07 0.25 0.14 -0.12 0.60 15 6 -0.01 0.02 -0.01 -0.02 0.09 -0.01 0.05 -0.00 -0.16 16 1 0.01 0.00 0.06 0.09 -0.12 0.46 0.17 -0.25 0.37 17 6 0.03 0.11 0.13 -0.02 0.01 0.03 -0.05 -0.00 0.01 18 6 -0.02 -0.06 -0.10 -0.01 -0.05 0.00 -0.01 -0.03 0.03 19 6 0.02 0.10 0.15 -0.02 -0.05 0.00 0.00 -0.03 0.05 20 6 -0.02 -0.08 -0.10 0.03 -0.02 -0.04 0.06 0.01 -0.00 21 6 0.04 0.10 0.15 -0.01 0.00 -0.04 -0.04 0.06 -0.02 22 6 -0.01 -0.07 -0.10 -0.01 -0.01 -0.04 -0.04 0.05 -0.03 23 1 -0.07 -0.30 -0.41 0.06 0.15 0.19 -0.01 -0.02 -0.10 24 1 -0.00 -0.07 -0.07 0.01 0.19 0.25 -0.13 -0.06 -0.08 25 1 -0.08 -0.30 -0.42 0.07 0.23 0.26 0.05 -0.10 -0.11 26 1 -0.00 -0.07 -0.08 -0.03 0.17 0.26 -0.09 -0.08 -0.07 27 1 -0.08 -0.30 -0.41 0.04 0.12 0.20 0.03 -0.06 -0.08 28 8 -0.02 0.00 -0.02 -0.06 -0.01 -0.01 0.03 0.01 0.04 29 1 -0.04 -0.03 0.00 0.21 -0.13 0.02 0.10 0.07 0.08 25 26 27 A A A Frequencies -- 754.1283 778.7785 818.3069 Red. masses -- 2.0342 7.2524 1.6617 Frc consts -- 0.6816 2.5915 0.6556 IR Inten -- 18.5714 2.1269 3.7527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.02 -0.16 -0.09 -0.02 0.03 0.04 -0.01 2 6 -0.04 -0.04 -0.03 -0.15 -0.04 -0.20 0.06 0.00 0.03 3 7 -0.01 0.01 -0.03 -0.09 -0.04 0.13 0.00 0.01 0.01 4 6 0.02 -0.02 0.00 -0.14 0.14 -0.14 -0.06 0.02 -0.03 5 8 -0.01 -0.00 -0.00 0.07 0.05 0.05 0.01 -0.02 0.00 6 6 0.03 0.04 0.03 -0.17 0.06 0.00 -0.05 0.03 0.02 7 1 0.05 0.11 0.02 -0.14 0.09 0.01 -0.07 0.05 0.01 8 6 0.05 0.00 0.02 0.03 0.06 0.11 0.04 -0.01 0.01 9 1 0.01 0.01 0.03 0.13 0.04 0.06 -0.01 0.01 0.07 10 8 -0.01 0.03 -0.00 -0.19 -0.03 0.07 -0.00 0.04 0.02 11 6 -0.05 0.01 -0.01 0.07 -0.11 0.07 -0.04 -0.02 -0.01 12 1 -0.01 0.02 -0.01 0.14 -0.08 0.06 0.01 0.03 -0.06 13 6 -0.03 -0.06 0.02 0.23 0.03 -0.04 -0.07 -0.04 0.01 14 1 -0.04 -0.04 0.04 0.11 0.17 -0.16 -0.14 0.04 0.08 15 6 0.05 -0.04 -0.04 0.20 0.03 -0.02 0.08 -0.03 -0.03 16 1 0.04 0.02 -0.14 0.06 -0.08 -0.17 0.14 0.08 -0.06 17 6 0.04 0.11 0.14 0.06 -0.02 -0.05 -0.00 -0.02 -0.02 18 6 -0.01 -0.03 -0.07 0.04 0.12 -0.08 0.01 0.05 0.07 19 6 -0.00 0.00 -0.02 0.06 0.14 -0.11 0.01 0.04 0.04 20 6 -0.03 -0.06 -0.08 -0.12 0.01 0.05 0.00 0.01 0.01 21 6 0.02 -0.03 -0.00 0.10 -0.11 0.08 -0.00 -0.04 -0.04 22 6 0.00 -0.06 -0.06 0.08 -0.09 0.07 -0.01 -0.05 -0.06 23 1 0.02 0.11 0.16 -0.03 -0.09 0.01 0.07 0.32 0.43 24 1 0.10 0.28 0.38 0.24 -0.10 -0.14 0.05 0.21 0.27 25 1 0.05 0.35 0.44 -0.14 -0.12 -0.09 -0.01 -0.04 -0.06 26 1 0.09 0.29 0.37 0.26 0.00 -0.17 -0.06 -0.26 -0.34 27 1 0.01 0.12 0.14 -0.03 0.08 -0.05 -0.07 -0.31 -0.39 28 8 0.03 -0.02 -0.01 0.07 -0.05 0.02 -0.01 -0.02 -0.01 29 1 -0.11 0.06 0.02 -0.13 -0.13 -0.04 0.05 0.05 0.01 28 29 30 A A A Frequencies -- 819.3045 829.5107 869.5790 Red. masses -- 2.3684 6.1642 5.8781 Frc consts -- 0.9367 2.4990 2.6188 IR Inten -- 6.8833 6.7551 9.2372 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 -0.02 -0.00 0.01 -0.23 0.01 0.27 -0.16 2 6 0.10 0.00 0.07 0.04 -0.02 0.20 0.04 -0.04 0.09 3 7 -0.00 0.02 0.01 0.00 0.02 -0.11 -0.00 -0.03 -0.00 4 6 -0.10 0.03 -0.05 0.06 -0.08 0.19 -0.05 0.02 -0.11 5 8 0.01 -0.04 0.00 -0.04 -0.01 -0.05 -0.02 -0.04 0.02 6 6 -0.07 0.05 0.03 0.01 0.11 -0.19 -0.02 0.14 0.29 7 1 -0.10 0.07 0.01 -0.08 -0.24 -0.15 0.20 0.01 0.41 8 6 0.06 -0.02 0.01 -0.01 0.16 0.02 -0.03 -0.09 0.19 9 1 -0.02 0.01 0.10 0.01 0.09 -0.36 0.07 -0.16 -0.12 10 8 -0.01 0.07 0.03 -0.13 -0.11 0.33 0.00 -0.24 -0.07 11 6 -0.06 -0.02 -0.03 0.01 -0.14 -0.07 0.03 0.03 -0.20 12 1 0.02 0.07 -0.11 0.01 0.09 -0.34 -0.07 -0.21 0.03 13 6 -0.12 -0.07 0.02 0.11 0.01 -0.02 0.09 0.07 0.02 14 1 -0.24 0.07 0.14 -0.07 0.21 -0.08 0.17 -0.01 0.11 15 6 0.13 -0.05 -0.06 0.08 0.02 -0.01 -0.09 0.07 0.02 16 1 0.23 0.13 -0.10 -0.12 -0.16 -0.17 -0.16 0.05 -0.09 17 6 -0.01 -0.03 -0.04 0.00 0.01 0.01 -0.00 -0.00 -0.00 18 6 -0.01 -0.04 -0.05 -0.01 -0.01 0.02 0.00 0.00 -0.00 19 6 -0.01 -0.03 -0.04 -0.01 -0.02 0.02 0.00 0.00 -0.01 20 6 -0.00 0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 21 6 0.01 0.03 0.04 -0.01 0.01 -0.01 0.00 -0.00 0.00 22 6 0.01 0.03 0.07 -0.01 0.01 -0.01 0.00 -0.00 0.01 23 1 -0.04 -0.27 -0.33 0.00 -0.00 -0.02 0.00 -0.02 -0.02 24 1 -0.04 -0.23 -0.32 -0.03 0.04 0.06 0.00 -0.00 -0.01 25 1 -0.02 -0.06 -0.09 0.02 0.06 0.06 -0.00 0.01 0.01 26 1 0.03 0.17 0.22 -0.03 0.01 0.04 0.01 0.02 0.01 27 1 0.06 0.29 0.38 -0.01 -0.05 -0.03 0.00 0.00 -0.01 28 8 -0.01 -0.03 -0.02 -0.03 0.04 -0.03 0.03 -0.03 -0.04 29 1 0.10 0.09 0.03 -0.12 0.28 -0.03 -0.19 0.21 -0.35 31 32 33 A A A Frequencies -- 884.0621 887.3192 906.9630 Red. masses -- 1.4363 2.4746 1.3810 Frc consts -- 0.6614 1.1479 0.6693 IR Inten -- 4.4359 53.3259 1.6411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 -0.01 0.09 -0.10 -0.01 -0.01 -0.00 2 6 0.00 -0.00 -0.02 -0.02 -0.04 0.05 -0.01 0.00 -0.01 3 7 0.01 0.02 -0.01 -0.06 0.01 -0.03 0.00 -0.00 -0.00 4 6 0.01 -0.01 -0.01 -0.02 -0.01 0.07 0.01 -0.00 0.01 5 8 -0.00 -0.01 -0.00 0.01 -0.00 -0.02 0.00 0.00 -0.00 6 6 0.01 0.01 0.03 0.01 -0.03 -0.13 0.01 -0.01 -0.00 7 1 0.04 0.10 0.02 -0.06 -0.33 -0.09 0.02 -0.05 0.01 8 6 -0.00 0.01 -0.04 0.04 -0.00 0.15 -0.04 0.00 -0.01 9 1 0.00 -0.01 -0.11 0.08 0.03 0.37 -0.12 0.01 -0.03 10 8 -0.01 -0.02 0.03 0.05 0.03 -0.10 -0.00 -0.00 -0.00 11 6 -0.01 0.03 -0.04 0.03 -0.07 0.13 0.05 -0.00 0.01 12 1 -0.03 0.06 -0.08 0.07 -0.22 0.30 0.12 -0.01 0.03 13 6 0.02 -0.00 0.01 -0.04 0.01 -0.03 -0.05 0.04 -0.10 14 1 0.03 -0.02 -0.08 -0.01 0.00 0.24 0.12 -0.07 0.67 15 6 -0.00 -0.00 0.01 -0.05 0.01 -0.03 0.05 -0.02 0.11 16 1 -0.03 0.02 -0.06 -0.03 -0.15 0.20 -0.12 0.30 -0.60 17 6 0.01 0.03 0.04 -0.01 0.01 0.02 0.00 0.00 0.00 18 6 -0.01 -0.06 -0.07 -0.00 -0.01 -0.05 -0.00 -0.00 -0.00 19 6 -0.01 -0.00 0.02 0.01 0.03 -0.02 0.00 0.00 0.00 20 6 0.01 0.05 0.07 -0.01 0.02 0.04 0.00 0.00 0.00 21 6 -0.00 0.02 0.01 0.03 -0.02 0.02 -0.00 0.00 0.00 22 6 -0.02 -0.05 -0.07 0.01 -0.04 -0.02 -0.00 -0.00 -0.00 23 1 0.07 0.34 0.44 0.05 0.14 0.23 0.00 0.01 0.01 24 1 -0.03 -0.09 -0.13 0.05 -0.05 -0.06 -0.00 -0.00 -0.00 25 1 -0.06 -0.28 -0.39 -0.04 -0.13 -0.18 -0.00 -0.00 -0.00 26 1 -0.04 -0.08 -0.10 0.04 -0.02 -0.06 -0.00 -0.00 -0.00 27 1 0.07 0.33 0.44 0.04 0.17 0.19 0.00 0.01 0.01 28 8 -0.00 -0.01 0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 29 1 -0.01 -0.08 -0.02 -0.09 0.34 0.10 -0.02 -0.04 -0.04 34 35 36 A A A Frequencies -- 926.9234 928.3328 935.2850 Red. masses -- 1.4711 3.1861 2.2501 Frc consts -- 0.7447 1.6178 1.1597 IR Inten -- 1.2505 7.7038 1.1009 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 0.06 0.06 -0.04 -0.04 0.00 -0.13 2 6 -0.01 -0.00 -0.00 -0.05 -0.01 -0.01 -0.03 -0.02 0.06 3 7 -0.03 -0.00 0.01 -0.08 -0.01 0.02 0.00 -0.02 -0.01 4 6 -0.01 0.00 0.00 -0.05 0.01 -0.00 0.03 0.01 -0.06 5 8 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.02 0.02 6 6 0.02 -0.01 -0.02 0.06 -0.03 -0.06 0.03 -0.06 0.12 7 1 -0.02 0.01 -0.04 -0.08 -0.00 -0.13 0.19 -0.33 0.24 8 6 0.03 -0.04 -0.02 0.13 -0.16 -0.08 -0.08 0.08 -0.11 9 1 0.08 -0.05 -0.03 0.31 -0.20 -0.16 -0.25 0.08 -0.24 10 8 -0.02 -0.01 0.03 -0.07 -0.03 0.12 0.00 0.01 0.00 11 6 0.03 0.04 0.00 0.14 0.18 0.02 0.08 0.00 0.14 12 1 0.08 0.07 -0.01 0.33 0.26 -0.01 0.24 -0.06 0.25 13 6 -0.02 -0.00 0.00 -0.11 -0.02 0.01 -0.07 -0.03 0.02 14 1 0.02 -0.05 -0.01 0.06 -0.21 -0.06 -0.25 0.15 -0.14 15 6 -0.03 0.00 0.00 -0.10 0.01 0.01 0.07 -0.01 -0.03 16 1 0.02 0.06 0.02 0.09 0.23 0.08 0.24 0.05 0.19 17 6 -0.01 -0.00 0.00 -0.05 -0.01 0.01 0.00 0.01 0.01 18 6 -0.01 -0.04 -0.07 0.01 0.05 0.02 -0.00 -0.00 -0.01 19 6 0.02 0.07 0.07 0.02 0.01 -0.08 0.00 0.01 0.01 20 6 -0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.01 21 6 -0.00 -0.07 -0.07 0.05 -0.00 0.06 -0.00 0.01 0.00 22 6 0.01 0.03 0.06 0.01 -0.05 -0.02 -0.00 0.00 -0.01 23 1 -0.04 -0.25 -0.30 0.05 0.10 0.19 0.01 0.03 0.03 24 1 0.10 0.34 0.45 0.05 -0.20 -0.25 -0.01 -0.03 -0.03 25 1 -0.01 -0.02 -0.03 -0.00 0.02 0.04 0.01 0.03 0.06 26 1 -0.05 -0.32 -0.43 0.11 0.19 0.18 -0.01 -0.06 -0.07 27 1 0.06 0.25 0.30 -0.02 -0.11 -0.22 0.01 0.06 0.06 28 8 0.00 0.00 0.00 0.01 0.01 0.00 -0.00 0.02 -0.01 29 1 -0.01 0.02 -0.02 -0.09 0.06 -0.13 -0.19 -0.18 -0.39 37 38 39 A A A Frequencies -- 939.5426 954.9665 957.3547 Red. masses -- 1.2121 2.6184 2.8327 Frc consts -- 0.6304 1.4069 1.5296 IR Inten -- 0.0032 0.2785 38.3743 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.01 0.07 0.14 0.07 0.07 2 6 0.00 0.00 -0.00 -0.05 0.00 -0.06 -0.06 -0.02 0.00 3 7 0.00 0.00 -0.00 0.01 -0.04 -0.01 -0.13 -0.01 0.03 4 6 -0.00 -0.00 0.00 0.06 -0.03 0.06 -0.06 0.01 0.02 5 8 -0.00 -0.00 -0.00 -0.02 0.02 -0.01 0.00 -0.02 -0.01 6 6 -0.00 0.01 -0.01 -0.01 0.05 -0.05 0.14 -0.10 0.02 7 1 -0.02 0.02 -0.02 -0.02 0.10 -0.07 0.26 -0.48 0.15 8 6 0.00 -0.01 0.01 -0.15 -0.14 0.07 -0.12 0.03 -0.07 9 1 0.01 -0.01 0.02 -0.37 -0.10 0.13 -0.26 0.05 -0.11 10 8 0.00 0.00 -0.00 0.00 0.02 0.00 0.02 -0.00 0.01 11 6 -0.01 -0.00 -0.01 0.16 -0.09 -0.12 -0.11 -0.00 -0.08 12 1 -0.02 0.00 -0.02 0.38 -0.02 -0.15 -0.22 0.01 -0.12 13 6 0.01 0.00 -0.00 -0.04 0.04 0.09 0.06 0.01 -0.00 14 1 0.01 -0.00 0.01 -0.35 0.36 0.03 0.04 0.03 -0.08 15 6 -0.00 0.00 0.00 0.04 0.08 -0.05 0.07 0.00 -0.01 16 1 -0.01 -0.00 -0.01 0.33 0.32 0.17 0.08 0.05 -0.06 17 6 -0.00 -0.01 -0.02 0.01 0.01 0.02 -0.09 -0.00 0.02 18 6 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.04 -0.02 19 6 0.01 0.04 0.06 0.00 -0.00 -0.00 0.04 0.06 -0.06 20 6 -0.01 -0.05 -0.07 0.00 0.00 0.01 -0.01 -0.00 0.00 21 6 0.01 0.04 0.05 -0.01 0.00 -0.00 0.07 -0.06 0.03 22 6 -0.00 -0.01 -0.01 -0.00 0.00 -0.01 0.01 -0.04 0.02 23 1 0.02 0.10 0.14 -0.00 0.03 0.02 0.04 -0.03 0.05 24 1 -0.06 -0.29 -0.39 -0.02 0.00 0.01 0.12 -0.03 -0.00 25 1 0.08 0.37 0.49 0.00 -0.03 -0.01 -0.00 -0.00 -0.00 26 1 -0.07 -0.32 -0.42 0.01 0.01 0.01 0.11 0.05 -0.05 27 1 0.03 0.12 0.16 -0.00 0.02 0.02 0.01 0.04 -0.06 28 8 0.00 -0.00 0.00 0.01 0.01 0.02 0.00 0.02 0.01 29 1 0.02 0.02 0.03 0.01 0.02 0.08 0.23 0.33 0.38 40 41 42 A A A Frequencies -- 983.9897 1015.8782 1020.4932 Red. masses -- 2.7102 3.7953 2.2102 Frc consts -- 1.5461 2.3077 1.3561 IR Inten -- 0.8771 1.0890 2.7903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 0.03 0.00 -0.04 -0.05 -0.04 0.07 0.07 2 6 0.02 -0.01 -0.02 0.02 0.00 0.03 -0.00 0.00 -0.05 3 7 0.10 0.00 -0.01 -0.00 0.00 -0.01 0.04 0.00 0.01 4 6 0.02 0.02 -0.02 0.02 -0.02 0.02 -0.01 0.02 -0.04 5 8 0.02 0.03 0.01 -0.01 -0.00 -0.00 0.02 0.01 0.01 6 6 -0.09 -0.14 -0.05 0.00 0.06 -0.02 -0.04 -0.10 0.02 7 1 -0.24 -0.40 -0.06 0.01 0.24 -0.06 -0.09 -0.35 0.06 8 6 -0.07 -0.11 -0.02 -0.04 -0.08 0.03 0.05 0.09 -0.04 9 1 -0.12 -0.09 0.12 -0.27 -0.04 0.08 0.36 0.04 -0.09 10 8 -0.02 -0.02 0.05 -0.00 0.00 0.01 -0.00 -0.00 0.00 11 6 -0.07 0.11 0.04 -0.05 0.05 0.07 0.05 -0.05 -0.09 12 1 -0.12 0.01 0.15 -0.27 -0.02 0.09 0.36 0.03 -0.09 13 6 0.09 0.01 -0.01 0.04 0.02 -0.03 -0.04 -0.02 0.04 14 1 0.29 -0.21 -0.16 0.25 -0.20 -0.05 -0.30 0.25 0.04 15 6 0.09 0.00 -0.02 0.04 0.00 -0.03 -0.04 -0.01 0.05 16 1 0.28 0.27 -0.02 0.24 0.20 0.07 -0.29 -0.24 -0.10 17 6 0.08 0.01 -0.02 0.01 0.00 -0.00 0.04 0.00 -0.01 18 6 0.02 -0.03 0.02 -0.18 0.16 -0.10 -0.07 0.07 -0.04 19 6 -0.03 -0.05 0.05 -0.01 0.01 -0.00 -0.02 -0.03 0.02 20 6 -0.02 -0.00 0.00 0.28 0.02 -0.06 0.11 0.01 -0.02 21 6 -0.05 0.05 -0.03 -0.01 -0.01 0.01 -0.03 0.02 -0.01 22 6 0.00 0.03 -0.02 -0.10 -0.18 0.15 -0.04 -0.08 0.07 23 1 -0.02 0.04 -0.04 -0.13 -0.17 0.17 -0.06 -0.07 0.07 24 1 -0.08 0.04 -0.01 -0.06 -0.05 0.05 -0.04 0.01 -0.00 25 1 -0.02 -0.00 0.00 0.30 0.02 -0.06 0.12 0.01 -0.03 26 1 -0.07 -0.04 0.04 -0.07 0.04 -0.02 -0.04 -0.02 0.02 27 1 0.00 -0.04 0.04 -0.22 0.15 -0.09 -0.08 0.06 -0.04 28 8 0.02 -0.02 -0.01 -0.01 0.00 -0.00 0.02 -0.02 0.00 29 1 -0.25 0.37 0.16 0.01 -0.17 -0.17 -0.10 0.27 0.23 43 44 45 A A A Frequencies -- 1035.0160 1042.6867 1075.2148 Red. masses -- 7.0154 2.1070 3.1070 Frc consts -- 4.4279 1.3497 2.1163 IR Inten -- 18.3511 3.5683 17.3256 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 -0.10 -0.02 0.02 0.00 -0.14 -0.01 -0.01 2 6 -0.06 -0.02 0.05 0.01 0.00 -0.00 0.09 0.02 -0.05 3 7 0.00 -0.12 -0.03 0.03 0.00 -0.00 -0.00 0.22 0.07 4 6 0.05 0.01 -0.06 0.01 -0.00 -0.01 -0.09 -0.01 0.06 5 8 -0.01 0.04 0.02 0.00 0.01 0.00 0.01 -0.08 -0.03 6 6 -0.01 0.02 0.15 -0.02 -0.02 0.00 0.14 -0.00 -0.00 7 1 -0.17 0.11 0.06 -0.04 -0.02 -0.00 0.43 0.16 0.08 8 6 0.08 -0.28 -0.23 0.00 -0.00 -0.01 -0.01 -0.06 -0.03 9 1 0.20 -0.29 -0.13 0.04 -0.01 0.01 -0.11 -0.07 -0.14 10 8 -0.00 0.31 0.09 -0.00 0.01 0.00 -0.00 0.06 0.02 11 6 -0.06 -0.36 0.04 0.00 -0.01 -0.00 0.01 -0.07 -0.00 12 1 -0.17 -0.31 -0.05 0.03 -0.01 0.01 0.10 -0.13 0.08 13 6 0.11 0.09 -0.03 0.00 0.00 0.00 0.03 0.02 0.01 14 1 0.22 -0.01 0.02 -0.01 0.02 -0.00 0.02 0.03 -0.00 15 6 -0.12 0.06 0.08 -0.00 0.00 0.01 -0.03 0.02 -0.00 16 1 -0.24 -0.02 -0.03 -0.02 -0.02 -0.01 -0.00 0.04 0.02 17 6 0.01 0.01 0.04 -0.00 -0.00 0.00 -0.01 0.01 -0.08 18 6 -0.01 0.01 -0.02 -0.01 -0.09 0.07 0.07 -0.03 0.03 19 6 0.01 0.00 -0.00 -0.01 0.14 -0.10 -0.04 -0.04 0.04 20 6 -0.01 -0.01 0.01 0.10 0.01 -0.02 -0.01 0.05 -0.04 21 6 -0.02 0.02 -0.01 0.05 -0.14 0.10 0.05 -0.03 0.02 22 6 0.01 0.01 -0.02 -0.05 0.08 -0.05 -0.05 -0.03 0.05 23 1 0.06 0.02 0.03 -0.40 0.20 -0.11 -0.24 -0.02 -0.03 24 1 -0.03 0.01 0.00 -0.23 -0.32 0.28 0.18 0.04 -0.07 25 1 0.00 -0.07 0.04 0.11 0.01 -0.03 -0.06 0.29 -0.20 26 1 0.07 -0.02 0.01 -0.37 0.28 -0.15 -0.19 0.01 0.02 27 1 -0.00 0.05 0.02 -0.28 -0.24 0.26 0.20 -0.00 -0.13 28 8 0.01 0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.08 -0.01 29 1 0.17 0.14 0.03 -0.04 0.02 0.00 -0.44 0.17 0.01 46 47 48 A A A Frequencies -- 1101.8443 1111.3834 1163.0886 Red. masses -- 1.6836 1.4188 1.6401 Frc consts -- 1.2043 1.0325 1.3072 IR Inten -- 6.3638 9.8563 5.6806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.00 -0.02 -0.05 -0.01 0.00 0.10 0.03 2 6 0.05 0.02 -0.02 -0.00 0.00 -0.00 0.03 0.00 0.01 3 7 -0.00 0.07 0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.00 4 6 -0.05 0.01 0.03 -0.00 0.00 -0.01 0.03 -0.01 0.01 5 8 0.01 -0.02 -0.01 -0.00 -0.00 0.00 0.01 0.02 0.00 6 6 0.05 -0.01 -0.01 -0.02 0.05 0.02 0.01 -0.10 -0.03 7 1 0.19 0.06 0.03 0.09 -0.24 0.14 0.01 0.41 -0.14 8 6 -0.00 -0.01 -0.00 0.04 0.09 0.03 -0.06 0.08 -0.03 9 1 -0.04 -0.01 -0.05 0.06 0.07 -0.09 0.27 0.10 0.37 10 8 -0.00 0.01 0.00 -0.01 0.01 -0.02 0.01 -0.01 0.04 11 6 0.00 -0.01 -0.00 0.04 -0.09 -0.02 -0.05 -0.06 -0.07 12 1 0.05 -0.03 0.03 0.06 -0.01 -0.12 0.27 -0.28 0.26 13 6 0.01 0.00 0.01 -0.05 -0.05 -0.01 -0.00 -0.04 0.00 14 1 0.01 -0.00 -0.01 0.32 -0.49 -0.20 0.10 -0.17 -0.12 15 6 -0.01 0.01 -0.00 -0.05 0.05 0.02 -0.00 0.03 0.02 16 1 0.01 0.02 0.01 0.30 0.52 0.09 0.10 0.21 -0.01 17 6 0.01 -0.04 0.01 0.02 0.00 -0.00 -0.07 -0.00 0.01 18 6 -0.10 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 0.04 0.05 -0.04 -0.00 -0.00 0.00 0.01 0.01 -0.01 20 6 0.02 -0.07 0.05 0.00 0.00 -0.00 -0.01 -0.00 0.00 21 6 -0.06 0.04 -0.02 -0.00 0.00 -0.00 0.02 -0.01 0.01 22 6 0.09 0.04 -0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 23 1 0.48 -0.11 -0.00 -0.03 0.01 -0.00 0.09 -0.04 0.02 24 1 -0.24 -0.06 0.08 -0.01 -0.00 0.00 0.04 -0.00 -0.01 25 1 0.09 -0.39 0.29 0.00 0.01 -0.01 -0.01 0.00 -0.00 26 1 0.25 -0.03 -0.02 -0.02 0.00 0.00 0.04 0.01 -0.01 27 1 -0.42 -0.17 0.19 -0.01 -0.01 0.01 0.07 0.05 -0.05 28 8 -0.01 -0.03 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.01 29 1 -0.17 0.08 0.02 0.10 0.13 0.24 0.02 -0.27 -0.34 49 50 51 A A A Frequencies -- 1182.7901 1194.8943 1215.8860 Red. masses -- 1.0748 1.1838 2.9351 Frc consts -- 0.8859 0.9959 2.5566 IR Inten -- 0.2656 6.1024 170.5721 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.11 0.06 0.09 2 6 -0.00 -0.00 0.00 0.03 0.01 -0.01 -0.14 -0.10 -0.01 3 7 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.22 0.06 4 6 0.01 -0.00 -0.00 0.03 -0.01 -0.01 0.14 -0.08 -0.04 5 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.04 -0.01 6 6 -0.00 0.00 0.00 -0.02 0.00 0.00 -0.10 0.10 -0.04 7 1 -0.01 -0.01 -0.00 -0.03 -0.05 0.01 0.01 -0.52 0.13 8 6 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.02 -0.01 9 1 0.00 -0.00 0.00 -0.04 -0.01 -0.05 0.26 -0.06 0.02 10 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.01 11 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.03 -0.00 12 1 -0.00 0.00 -0.00 -0.02 0.03 -0.04 -0.29 -0.06 -0.06 13 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 14 1 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.04 0.03 0.02 15 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 16 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.04 0.04 0.01 17 6 0.00 -0.01 0.01 -0.05 -0.00 0.01 -0.01 0.01 -0.04 18 6 0.01 -0.00 -0.00 0.03 0.02 -0.02 0.00 -0.00 0.01 19 6 0.03 -0.01 0.00 -0.04 0.03 -0.02 -0.01 -0.00 0.00 20 6 -0.01 0.05 -0.03 -0.01 -0.00 0.00 0.00 -0.01 0.01 21 6 -0.03 -0.02 0.02 -0.02 -0.03 0.03 0.01 0.00 0.00 22 6 -0.01 -0.00 0.00 0.04 -0.02 0.01 0.01 -0.00 0.01 23 1 0.18 -0.07 0.03 0.50 -0.19 0.07 0.14 -0.08 -0.00 24 1 -0.37 -0.23 0.23 -0.30 -0.20 0.20 0.03 0.01 -0.02 25 1 -0.12 0.54 -0.39 -0.00 -0.01 0.01 0.01 -0.06 0.04 26 1 0.44 -0.16 0.05 -0.42 0.17 -0.06 -0.05 0.01 -0.00 27 1 -0.12 -0.08 0.08 0.41 0.25 -0.27 -0.12 -0.10 0.05 28 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.04 -0.01 29 1 0.01 -0.00 -0.00 -0.01 0.03 0.05 -0.05 -0.37 -0.41 52 53 54 A A A Frequencies -- 1218.7591 1224.8149 1226.4085 Red. masses -- 3.6020 1.3577 1.5385 Frc consts -- 3.1524 1.2000 1.3634 IR Inten -- 42.8861 2.6608 55.5518 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 -0.01 -0.01 0.01 -0.06 0.02 0.01 0.07 2 6 -0.18 -0.07 0.02 -0.02 -0.02 -0.00 0.07 0.06 -0.03 3 7 -0.04 -0.02 0.01 0.00 0.04 0.01 0.00 -0.11 -0.03 4 6 -0.20 0.05 0.06 0.02 -0.02 -0.01 -0.05 0.03 0.06 5 8 0.02 -0.01 -0.01 -0.00 -0.00 0.00 0.01 0.03 -0.00 6 6 0.11 0.02 -0.01 0.01 -0.02 0.06 -0.04 0.04 -0.06 7 1 0.13 0.16 -0.03 0.01 0.27 -0.00 0.53 -0.20 0.23 8 6 -0.03 0.02 -0.03 -0.06 0.02 -0.07 -0.01 -0.01 -0.01 9 1 0.16 0.04 0.25 0.24 0.08 0.57 0.35 -0.06 0.05 10 8 0.01 -0.01 0.01 0.00 -0.04 -0.01 -0.00 0.01 0.00 11 6 -0.02 -0.01 -0.02 0.06 -0.02 0.07 0.02 -0.01 0.01 12 1 0.07 -0.12 0.13 -0.26 0.36 -0.46 -0.34 -0.01 -0.10 13 6 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.02 -0.01 14 1 -0.00 -0.01 -0.01 -0.05 0.05 0.01 -0.06 0.06 0.03 15 6 -0.00 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 0.00 16 1 0.01 0.03 0.00 0.05 0.05 0.02 0.06 0.05 0.01 17 6 0.29 0.02 -0.06 -0.01 0.00 -0.00 -0.01 -0.01 0.02 18 6 0.06 0.02 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 -0.08 -0.05 0.05 0.00 0.00 -0.00 0.01 0.00 -0.00 20 6 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.10 0.03 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 22 6 0.07 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 23 1 -0.06 0.05 -0.02 0.02 -0.01 -0.00 -0.06 0.04 0.01 24 1 -0.46 -0.17 0.20 0.02 0.01 -0.01 -0.01 -0.01 0.01 25 1 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.02 -0.02 26 1 -0.51 0.10 0.01 0.00 -0.00 -0.00 0.04 -0.01 0.00 27 1 -0.02 -0.05 0.04 -0.02 -0.01 0.01 0.07 0.06 -0.04 28 8 0.02 0.03 0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.01 29 1 0.01 -0.08 -0.15 -0.05 0.24 0.14 -0.47 -0.06 -0.27 55 56 57 A A A Frequencies -- 1244.7158 1275.1401 1300.9703 Red. masses -- 1.3205 1.2719 1.7965 Frc consts -- 1.2054 1.2185 1.7915 IR Inten -- 5.1491 2.8907 3.0794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.04 0.01 -0.03 -0.04 0.04 -0.13 -0.03 2 6 -0.00 -0.02 0.04 -0.02 -0.01 -0.00 0.02 0.02 -0.01 3 7 -0.01 0.01 -0.01 0.00 0.02 0.00 0.03 -0.00 -0.00 4 6 0.01 -0.01 0.04 0.02 -0.01 -0.00 0.01 -0.00 -0.02 5 8 0.00 0.01 -0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 6 6 -0.07 0.02 -0.03 -0.01 -0.04 0.02 0.06 0.14 0.04 7 1 0.55 -0.02 0.23 -0.05 0.28 -0.07 -0.33 -0.31 -0.01 8 6 -0.03 -0.05 -0.02 -0.06 0.02 0.04 -0.08 -0.03 -0.04 9 1 0.29 -0.10 0.04 0.41 -0.12 -0.39 0.44 -0.05 0.34 10 8 0.00 0.00 -0.01 -0.00 0.03 0.01 0.01 -0.00 0.00 11 6 -0.04 0.05 0.01 0.06 0.05 -0.02 -0.08 0.05 -0.02 12 1 0.31 0.09 0.07 -0.40 -0.32 0.26 0.40 -0.12 0.31 13 6 0.02 0.00 0.01 0.01 -0.04 -0.02 0.03 -0.01 0.00 14 1 -0.02 0.05 -0.01 -0.18 0.17 0.08 -0.02 0.04 -0.01 15 6 0.02 -0.00 0.01 -0.01 -0.04 -0.00 0.02 0.01 0.01 16 1 -0.02 -0.05 -0.04 0.17 0.19 0.02 0.01 0.01 -0.02 17 6 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.00 0.01 18 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 20 6 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 0.01 -0.01 0.00 22 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 23 1 -0.01 0.00 -0.00 0.01 -0.01 0.00 0.03 -0.02 0.01 24 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.04 0.01 -0.01 25 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 1 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.04 -0.01 -0.00 27 1 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.02 0.02 -0.01 28 8 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.02 0.01 0.01 29 1 0.59 -0.11 0.22 0.06 0.20 0.21 -0.28 0.19 0.12 58 59 60 A A A Frequencies -- 1304.5961 1340.4681 1341.1339 Red. masses -- 1.7947 1.5023 1.9053 Frc consts -- 1.7997 1.5905 2.0191 IR Inten -- 14.4102 1.5436 6.7047 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.06 -0.04 -0.03 -0.03 -0.01 -0.04 0.02 0.01 2 6 -0.05 -0.02 -0.02 0.00 0.00 0.00 0.01 0.01 -0.00 3 7 0.00 0.03 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.06 -0.03 0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.00 5 8 0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 6 6 -0.14 -0.05 0.01 -0.02 0.03 0.01 0.05 0.01 -0.00 7 1 0.37 0.38 0.13 0.13 -0.12 0.10 -0.12 -0.03 -0.06 8 6 0.02 -0.01 0.00 0.08 0.01 -0.09 -0.11 -0.03 0.02 9 1 -0.18 0.01 -0.08 -0.32 0.17 0.52 0.31 -0.13 -0.14 10 8 0.00 0.00 0.00 -0.03 -0.01 0.05 0.00 0.02 -0.00 11 6 -0.04 0.00 -0.01 0.10 0.04 -0.08 0.09 -0.02 -0.01 12 1 0.25 -0.04 0.12 -0.35 -0.46 0.34 -0.22 -0.08 -0.04 13 6 -0.04 0.03 0.02 -0.04 0.03 0.02 -0.15 0.04 0.04 14 1 0.15 -0.19 -0.08 -0.00 -0.01 -0.00 0.30 -0.48 -0.20 15 6 0.05 0.03 0.00 -0.01 -0.03 -0.01 0.15 0.07 -0.01 16 1 -0.14 -0.21 -0.04 -0.06 -0.09 -0.01 -0.27 -0.51 -0.08 17 6 -0.00 0.00 -0.00 -0.01 -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 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 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 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 23 1 0.03 -0.02 0.00 -0.01 0.00 -0.00 -0.02 0.01 -0.00 24 1 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.01 25 1 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 26 1 -0.01 0.00 -0.00 0.02 -0.01 0.00 0.01 -0.00 0.00 27 1 -0.01 -0.01 0.01 0.02 0.01 -0.02 0.02 0.01 -0.01 28 8 -0.01 0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 1 -0.43 0.43 0.10 0.15 0.04 0.16 0.09 -0.07 0.00 61 62 63 A A A Frequencies -- 1346.4360 1411.4564 1455.9472 Red. masses -- 1.3605 6.5716 8.8562 Frc consts -- 1.4531 7.7136 11.0609 IR Inten -- 1.6001 291.7035 0.6901 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 0.03 -0.00 -0.01 0.00 -0.00 -0.00 2 6 0.01 0.01 -0.00 -0.26 -0.14 0.01 -0.00 -0.00 -0.00 3 7 0.00 -0.05 -0.00 0.46 0.03 -0.09 0.00 -0.04 -0.00 4 6 -0.01 0.00 0.00 -0.26 0.10 0.09 0.00 -0.00 -0.00 5 8 0.00 0.01 0.00 0.03 -0.03 -0.02 0.00 0.01 0.00 6 6 0.00 0.00 -0.00 0.03 0.01 -0.01 -0.00 -0.00 -0.00 7 1 0.02 -0.01 0.00 0.12 0.08 0.01 0.02 0.01 0.00 8 6 0.00 -0.00 -0.00 0.01 0.00 0.02 0.00 -0.00 -0.00 9 1 0.00 0.00 0.02 -0.03 -0.01 -0.07 -0.00 -0.00 -0.00 10 8 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 11 6 0.01 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 0.00 12 1 -0.02 -0.02 0.01 -0.03 0.04 -0.06 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 1 0.01 -0.01 -0.00 0.00 -0.01 0.01 -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 1 -0.01 -0.02 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 6 -0.02 0.10 -0.06 -0.18 -0.01 0.04 -0.06 0.31 -0.20 18 6 0.06 0.01 -0.02 -0.07 -0.05 0.05 -0.24 -0.17 0.16 19 6 0.03 -0.03 0.02 -0.01 0.06 -0.04 0.28 -0.12 0.05 20 6 0.01 -0.04 0.03 0.04 0.00 -0.01 -0.07 0.32 -0.23 21 6 -0.02 -0.03 0.03 0.01 -0.05 0.04 -0.22 -0.16 0.16 22 6 -0.06 0.00 0.01 -0.09 0.04 -0.01 0.30 -0.13 0.04 23 1 0.49 -0.20 0.08 0.33 -0.14 0.03 -0.13 0.04 0.01 24 1 0.31 0.16 -0.17 0.29 0.10 -0.12 0.09 0.01 -0.03 25 1 -0.05 0.22 -0.16 0.05 0.00 -0.01 0.09 -0.38 0.28 26 1 -0.37 0.12 -0.03 0.33 -0.06 -0.01 -0.08 -0.00 0.01 27 1 -0.39 -0.26 0.27 0.27 0.18 -0.16 0.13 0.06 -0.05 28 8 -0.00 0.01 0.00 0.03 0.04 0.00 -0.00 0.01 0.00 29 1 0.01 -0.01 0.00 0.11 -0.08 -0.04 0.01 0.00 0.00 64 65 66 A A A Frequencies -- 1480.3411 1525.8769 1587.6271 Red. masses -- 2.2443 2.4345 5.6147 Frc consts -- 2.8977 3.3396 8.3383 IR Inten -- 4.2936 82.4014 0.8226 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 -0.01 -0.01 -0.01 2 6 -0.01 0.00 0.00 0.02 0.02 0.00 0.00 -0.00 0.00 3 7 -0.00 0.04 -0.01 -0.09 -0.01 0.02 -0.00 0.00 -0.00 4 6 0.01 0.00 -0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 5 8 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 7 1 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.04 -0.03 0.02 8 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.06 -0.02 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 -0.01 0.06 10 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 11 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.07 0.02 12 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.27 -0.03 0.06 13 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.43 -0.13 14 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.44 0.02 0.12 15 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.04 0.44 0.12 16 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.44 -0.09 0.09 17 6 0.02 -0.11 0.08 0.17 0.01 -0.03 -0.00 0.00 -0.00 18 6 -0.11 0.03 -0.00 -0.04 -0.08 0.07 -0.00 -0.00 0.00 19 6 0.15 0.02 -0.04 -0.14 0.08 -0.04 0.00 0.00 -0.00 20 6 0.02 -0.10 0.07 0.10 0.00 -0.02 -0.00 -0.00 0.00 21 6 -0.15 -0.00 0.03 -0.10 -0.09 0.08 0.00 0.00 -0.00 22 6 0.10 0.04 -0.05 -0.08 0.08 -0.05 0.00 -0.00 0.00 23 1 -0.18 0.16 -0.09 0.42 -0.09 0.00 -0.00 0.00 0.00 24 1 0.23 0.24 -0.22 0.40 0.20 -0.21 -0.00 -0.00 0.00 25 1 -0.11 0.52 -0.37 0.13 0.01 -0.03 -0.00 0.00 -0.00 26 1 -0.34 0.21 -0.10 0.47 -0.14 0.03 -0.00 0.00 -0.00 27 1 0.10 0.18 -0.15 0.37 0.15 -0.18 -0.00 -0.00 -0.00 28 8 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 29 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.04 0.01 0.03 67 68 69 A A A Frequencies -- 1624.2670 1631.8755 1740.8634 Red. masses -- 6.0019 5.5400 12.8149 Frc consts -- 9.3294 8.6923 22.8820 IR Inten -- 2.3112 20.3580 577.5349 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.03 -0.04 -0.02 2 6 -0.01 0.02 0.00 0.02 -0.02 -0.01 -0.26 0.49 0.18 3 7 -0.00 0.03 -0.01 0.03 0.00 -0.01 0.00 -0.07 -0.01 4 6 0.01 0.02 0.00 0.02 0.02 0.00 0.25 0.52 0.10 5 8 -0.01 -0.02 -0.00 -0.01 -0.01 -0.00 -0.14 -0.34 -0.07 6 6 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.03 -0.05 -0.01 7 1 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.06 0.06 0.02 8 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 9 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.03 0.01 0.01 10 8 -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 0.01 12 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 0.02 -0.01 13 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 16 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 17 6 0.06 -0.28 0.20 -0.21 -0.01 0.04 -0.01 0.06 -0.02 18 6 0.07 0.18 -0.15 0.27 0.09 -0.11 0.01 -0.02 0.01 19 6 0.10 -0.16 0.10 -0.28 0.04 0.01 -0.02 0.01 -0.00 20 6 -0.06 0.28 -0.21 0.14 0.00 -0.02 0.00 -0.01 0.01 21 6 -0.04 -0.17 0.14 -0.25 -0.07 0.09 0.01 0.01 -0.01 22 6 -0.13 0.16 -0.10 0.30 -0.06 -0.01 -0.00 -0.02 0.01 23 1 0.28 0.02 -0.07 -0.36 0.20 -0.09 0.04 -0.01 0.04 24 1 0.27 -0.01 -0.04 0.18 0.20 -0.18 -0.02 -0.01 0.01 25 1 0.09 -0.37 0.27 0.15 0.02 -0.04 0.00 0.00 0.00 26 1 -0.25 -0.05 0.08 0.27 -0.17 0.09 0.02 -0.00 0.00 27 1 -0.30 -0.03 0.07 -0.25 -0.24 0.23 -0.02 -0.01 0.06 28 8 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.14 -0.32 -0.11 29 1 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.06 0.06 0.01 70 71 72 A A A Frequencies -- 1799.8936 3139.7311 3147.7346 Red. masses -- 12.7518 1.0868 1.0879 Frc consts -- 24.3396 6.3120 6.3508 IR Inten -- 12.3395 2.1139 2.1902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 -0.02 -0.04 0.04 0.02 0.04 -0.04 2 6 0.24 -0.52 -0.18 0.00 -0.00 0.00 -0.00 0.00 0.00 3 7 -0.05 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 0.22 0.54 0.11 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 8 -0.13 -0.33 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 -0.03 -0.01 0.02 -0.01 -0.05 0.02 -0.01 -0.06 7 1 0.07 0.05 0.04 -0.24 0.13 0.59 -0.28 0.15 0.68 8 6 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 0.03 0.01 0.02 -0.00 -0.01 0.00 -0.01 -0.04 0.01 10 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 1 0.03 -0.02 0.01 0.00 -0.01 -0.01 -0.01 0.03 0.02 13 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 14 1 0.00 0.00 -0.01 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 1 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 6 0.05 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 -0.02 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 21 6 0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 -0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 23 1 0.02 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 1 -0.02 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 25 1 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 26 1 -0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 1 0.01 0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 28 8 -0.14 0.31 0.11 -0.00 0.00 0.00 0.00 -0.00 -0.00 29 1 0.07 -0.07 0.01 0.28 0.49 -0.50 -0.24 -0.42 0.43 73 74 75 A A A Frequencies -- 3178.1694 3181.4756 3192.3400 Red. masses -- 1.0898 1.0942 1.0867 Frc consts -- 6.4857 6.5255 6.5249 IR Inten -- 7.6969 0.4715 0.0611 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 7 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 8 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 1 -0.01 0.00 0.02 0.01 -0.01 -0.03 -0.00 -0.00 -0.00 8 6 -0.01 -0.07 0.01 0.01 0.05 -0.01 0.00 0.00 -0.00 9 1 0.13 0.79 -0.13 -0.09 -0.56 0.10 -0.00 -0.00 0.00 10 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 0.01 -0.04 -0.03 0.01 -0.05 -0.05 -0.00 -0.00 -0.00 12 1 -0.11 0.43 0.38 -0.15 0.59 0.53 -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 1 -0.03 -0.03 0.00 -0.03 -0.03 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 1 0.03 -0.03 -0.02 -0.02 0.02 0.01 -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 0.01 -0.01 0.01 19 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.03 -0.03 20 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 -0.00 0.01 21 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.03 0.02 22 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 23 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.12 0.10 24 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.33 0.34 -0.20 25 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.64 0.04 -0.14 26 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.17 -0.36 0.30 27 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.10 0.10 -0.06 28 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 -0.01 0.01 0.03 -0.03 0.00 0.00 -0.00 76 77 78 A A A Frequencies -- 3202.5774 3212.2214 3221.4538 Red. masses -- 1.0901 1.0939 1.0952 Frc consts -- 6.5875 6.6503 6.6966 IR Inten -- 6.0452 12.4494 2.3052 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 7 -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 8 -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 1 -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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 12 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 -0.01 0.02 -0.01 -0.02 0.02 -0.01 0.03 -0.03 0.02 19 6 -0.02 -0.04 0.03 -0.01 -0.02 0.02 -0.01 -0.01 0.01 20 6 0.00 0.00 -0.00 -0.06 -0.00 0.01 0.00 0.00 -0.00 21 6 0.04 -0.04 0.02 -0.01 0.02 -0.01 0.02 -0.02 0.01 22 6 0.01 0.02 -0.01 -0.01 -0.03 0.02 -0.02 -0.04 0.04 23 1 -0.09 -0.20 0.17 0.14 0.30 -0.25 0.25 0.51 -0.42 24 1 -0.41 0.43 -0.26 0.19 -0.20 0.12 -0.21 0.21 -0.13 25 1 -0.01 -0.00 0.01 0.67 0.04 -0.14 -0.05 -0.01 0.01 26 1 0.22 0.47 -0.40 0.11 0.24 -0.20 0.07 0.15 -0.13 27 1 0.17 -0.17 0.10 0.25 -0.25 0.15 -0.38 0.38 -0.23 28 8 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 79 80 81 A A A Frequencies -- 3223.6520 3233.3779 3256.3720 Red. masses -- 1.0981 1.0883 1.1075 Frc consts -- 6.7233 6.7034 6.9195 IR Inten -- 1.4178 0.1937 1.9159 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 7 -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 8 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 1 -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 1 -0.00 -0.00 0.00 -0.01 -0.04 0.01 -0.01 -0.03 0.01 10 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 1 0.00 -0.00 -0.00 0.01 -0.03 -0.03 -0.01 0.03 0.02 13 6 -0.00 -0.00 -0.00 0.05 0.04 -0.00 -0.05 -0.05 0.00 14 1 0.00 0.00 -0.00 -0.52 -0.48 0.05 0.51 0.48 -0.05 15 6 0.00 -0.00 -0.00 -0.05 0.03 0.02 -0.05 0.04 0.03 16 1 -0.00 0.00 0.00 0.53 -0.36 -0.29 0.53 -0.37 -0.29 17 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 0.04 -0.04 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 -0.01 -0.03 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.03 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 -0.02 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 22 6 0.02 0.03 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 23 1 -0.16 -0.34 0.28 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 1 0.22 -0.22 0.13 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 1 0.29 0.02 -0.06 0.00 0.00 -0.00 -0.00 -0.00 0.00 26 1 0.13 0.29 -0.24 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 1 -0.42 0.42 -0.25 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 8 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 8 and mass 15.99491 Atom 29 has atomic number 1 and mass 1.00783 Molecular mass: 241.07389 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1563.933554 6348.083978 7018.363242 X 0.999984 0.000820 -0.005549 Y -0.001018 0.999357 -0.035828 Z 0.005516 0.035833 0.999343 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05538 0.01364 0.01234 Rotational constants (GHZ): 1.15398 0.28430 0.25715 Zero-point vibrational energy 588052.4 (Joules/Mol) 140.54790 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 58.13 62.52 115.63 124.15 196.04 (Kelvin) 251.03 307.70 379.94 388.90 470.20 585.51 586.73 621.46 702.83 733.94 778.34 863.69 886.73 895.32 946.88 959.21 984.92 1032.62 1038.76 1085.02 1120.49 1177.36 1178.80 1193.48 1251.13 1271.97 1276.65 1304.92 1333.64 1335.66 1345.67 1351.79 1373.98 1377.42 1415.74 1461.62 1468.26 1489.16 1500.19 1546.99 1585.31 1599.03 1673.43 1701.77 1719.19 1749.39 1753.52 1762.24 1764.53 1790.87 1834.64 1871.81 1877.02 1928.63 1929.59 1937.22 2030.77 2094.78 2129.88 2195.40 2284.24 2336.96 2347.90 2504.71 2589.65 4517.37 4528.89 4572.68 4577.43 4593.07 4607.79 4621.67 4634.95 4638.12 4652.11 4685.19 Zero-point correction= 0.223977 (Hartree/Particle) Thermal correction to Energy= 0.237119 Thermal correction to Enthalpy= 0.238063 Thermal correction to Gibbs Free Energy= 0.183096 Sum of electronic and zero-point Energies= -818.412243 Sum of electronic and thermal Energies= -818.399102 Sum of electronic and thermal Enthalpies= -818.398157 Sum of electronic and thermal Free Energies= -818.453124 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 148.794 53.410 115.687 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.341 Rotational 0.889 2.981 32.610 Vibrational 147.017 47.449 40.736 Vibration 1 0.594 1.981 5.239 Vibration 2 0.595 1.980 5.095 Vibration 3 0.600 1.962 3.882 Vibration 4 0.601 1.959 3.742 Vibration 5 0.614 1.917 2.856 Vibration 6 0.627 1.874 2.387 Vibration 7 0.644 1.820 2.010 Vibration 8 0.671 1.739 1.635 Vibration 9 0.674 1.728 1.594 Vibration 10 0.710 1.622 1.276 Vibration 11 0.772 1.455 0.937 Vibration 12 0.772 1.453 0.934 Vibration 13 0.793 1.401 0.852 Vibration 14 0.844 1.276 0.688 Vibration 15 0.865 1.228 0.633 Vibration 16 0.896 1.159 0.563 Vibration 17 0.958 1.031 0.449 Vibration 18 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.604816D-84 -84.218377 -193.919980 Total V=0 0.636730D+19 18.803955 43.297707 Vib (Bot) 0.137578D-98 -98.861450 -227.636901 Vib (Bot) 1 0.512117D+01 0.709369 1.633383 Vib (Bot) 2 0.476010D+01 0.677616 1.560269 Vib (Bot) 3 0.256235D+01 0.408639 0.940925 Vib (Bot) 4 0.238419D+01 0.377341 0.868859 Vib (Bot) 5 0.149381D+01 0.174294 0.401328 Vib (Bot) 6 0.115335D+01 0.061961 0.142670 Vib (Bot) 7 0.927250D+00 -0.032803 -0.075532 Vib (Bot) 8 0.734051D+00 -0.134274 -0.309176 Vib (Bot) 9 0.714871D+00 -0.145772 -0.335653 Vib (Bot) 10 0.572855D+00 -0.241956 -0.557123 Vib (Bot) 11 0.435742D+00 -0.360771 -0.830705 Vib (Bot) 12 0.434558D+00 -0.361953 -0.833427 Vib (Bot) 13 0.402780D+00 -0.394932 -0.909364 Vib (Bot) 14 0.339868D+00 -0.468690 -1.079198 Vib (Bot) 15 0.319284D+00 -0.495823 -1.141675 Vib (Bot) 16 0.292602D+00 -0.533723 -1.228942 Vib (Bot) 17 0.248667D+00 -0.604382 -1.391642 Vib (Bot) 18 0.238209D+00 -0.623043 -1.434609 Vib (V=0) 0.144838D+05 4.160882 9.580785 Vib (V=0) 1 0.564552D+01 0.751704 1.730863 Vib (V=0) 2 0.528629D+01 0.723151 1.665116 Vib (V=0) 3 0.311068D+01 0.492855 1.134841 Vib (V=0) 4 0.293605D+01 0.467764 1.077066 Vib (V=0) 5 0.207526D+01 0.317073 0.730089 Vib (V=0) 6 0.175707D+01 0.244788 0.563645 Vib (V=0) 7 0.155347D+01 0.191302 0.440489 Vib (V=0) 8 0.138816D+01 0.142440 0.327980 Vib (V=0) 9 0.137238D+01 0.137473 0.316544 Vib (V=0) 10 0.126037D+01 0.100498 0.231405 Vib (V=0) 11 0.116323D+01 0.065665 0.151199 Vib (V=0) 12 0.116245D+01 0.065374 0.150530 Vib (V=0) 13 0.114205D+01 0.057686 0.132827 Vib (V=0) 14 0.110457D+01 0.043195 0.099460 Vib (V=0) 15 0.109325D+01 0.038718 0.089152 Vib (V=0) 16 0.107932D+01 0.033152 0.076335 Vib (V=0) 17 0.105842D+01 0.024659 0.056779 Vib (V=0) 18 0.105384D+01 0.022776 0.052445 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.147123D+09 8.167679 18.806776 Rotational 0.298809D+07 6.475394 14.910146 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072568 0.000003794 -0.000014803 2 6 -0.000072665 0.000004150 0.000015193 3 7 0.000029139 -0.000027622 0.000009074 4 6 0.000033721 0.000018335 0.000003126 5 8 -0.000014818 -0.000002822 0.000012085 6 6 -0.000069594 0.000010526 0.000001406 7 1 0.000001601 0.000001692 -0.000014731 8 6 -0.000014070 0.000024292 -0.000004944 9 1 0.000007948 -0.000003175 0.000006597 10 8 -0.000007604 -0.000077075 0.000012449 11 6 0.000019728 0.000039724 -0.000018079 12 1 -0.000005057 -0.000002730 0.000008528 13 6 -0.000051824 0.000001564 0.000006729 14 1 -0.000006020 -0.000004964 0.000000152 15 6 0.000047985 -0.000005798 -0.000019918 16 1 0.000004082 -0.000006036 -0.000003372 17 6 -0.000001042 0.000011562 0.000008960 18 6 -0.000005237 0.000009215 -0.000017408 19 6 0.000012680 0.000008324 0.000012400 20 6 0.000000003 -0.000004014 0.000014586 21 6 -0.000000463 -0.000005123 0.000018833 22 6 -0.000007014 -0.000002195 -0.000032281 23 1 -0.000003827 -0.000006713 -0.000002876 24 1 -0.000002013 -0.000005359 0.000004657 25 1 0.000000794 0.000001141 0.000003455 26 1 0.000004116 0.000006073 0.000003234 27 1 0.000003331 0.000004453 -0.000002452 28 8 0.000035717 0.000004327 0.000001430 29 1 -0.000012164 0.000004452 -0.000012030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077075 RMS 0.000021280 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044610 RMS 0.000010362 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 --- 0.00365 0.00432 0.00591 0.00912 0.00963 Eigenvalues --- 0.01095 0.01559 0.01562 0.01628 0.01742 Eigenvalues --- 0.02105 0.02145 0.02289 0.02346 0.02573 Eigenvalues --- 0.02663 0.02680 0.02835 0.02972 0.03196 Eigenvalues --- 0.03850 0.03895 0.03929 0.04235 0.04908 Eigenvalues --- 0.05327 0.05765 0.05891 0.07914 0.08931 Eigenvalues --- 0.09184 0.09687 0.10471 0.10895 0.11156 Eigenvalues --- 0.11458 0.12204 0.12289 0.12511 0.12793 Eigenvalues --- 0.16110 0.16768 0.17393 0.17967 0.18733 Eigenvalues --- 0.18891 0.19488 0.19597 0.21116 0.21341 Eigenvalues --- 0.21775 0.22705 0.23472 0.23845 0.24612 Eigenvalues --- 0.25405 0.30347 0.30781 0.32575 0.33432 Eigenvalues --- 0.34199 0.34919 0.35016 0.35647 0.35697 Eigenvalues --- 0.36035 0.36101 0.36328 0.36483 0.36589 Eigenvalues --- 0.36975 0.37058 0.37736 0.40529 0.42780 Eigenvalues --- 0.46156 0.46204 0.49310 0.50216 0.81109 Eigenvalues --- 0.82080 Angle between quadratic step and forces= 73.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00096747 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86015 0.00003 0.00000 0.00008 0.00008 2.86024 R2 2.90243 -0.00003 0.00000 -0.00019 -0.00019 2.90224 R3 2.95354 -0.00000 0.00000 0.00013 0.00013 2.95367 R4 2.05997 0.00001 0.00000 0.00002 0.00002 2.06000 R5 2.64738 0.00002 0.00000 0.00010 0.00010 2.64748 R6 2.29278 -0.00003 0.00000 -0.00006 -0.00006 2.29272 R7 2.64681 -0.00000 0.00000 -0.00005 -0.00005 2.64677 R8 2.68717 0.00001 0.00000 0.00003 0.00003 2.68720 R9 2.29293 -0.00001 0.00000 -0.00002 -0.00002 2.29291 R10 2.86113 0.00004 0.00000 0.00015 0.00015 2.86128 R11 2.05991 0.00001 0.00000 0.00002 0.00002 2.05993 R12 2.95183 -0.00002 0.00000 0.00001 0.00001 2.95184 R13 2.05526 0.00001 0.00000 0.00001 0.00001 2.05527 R14 2.72175 -0.00002 0.00000 -0.00009 -0.00009 2.72166 R15 2.85937 0.00001 0.00000 -0.00000 -0.00000 2.85936 R16 2.72167 -0.00003 0.00000 -0.00018 -0.00018 2.72150 R17 2.05514 0.00001 0.00000 0.00002 0.00002 2.05516 R18 2.85985 0.00000 0.00000 -0.00000 -0.00000 2.85984 R19 2.04560 0.00001 0.00000 0.00001 0.00001 2.04561 R20 2.53639 0.00004 0.00000 0.00011 0.00011 2.53650 R21 2.04558 0.00001 0.00000 0.00001 0.00001 2.04559 R22 2.63648 0.00002 0.00000 0.00000 0.00000 2.63648 R23 2.63578 0.00000 0.00000 -0.00003 -0.00003 2.63575 R24 2.63352 0.00003 0.00000 0.00007 0.00007 2.63359 R25 2.04899 0.00001 0.00000 0.00003 0.00003 2.04902 R26 2.63859 0.00002 0.00000 0.00005 0.00005 2.63864 R27 2.05073 0.00001 0.00000 0.00002 0.00002 2.05075 R28 2.63810 0.00001 0.00000 0.00003 0.00003 2.63813 R29 2.05077 0.00000 0.00000 0.00001 0.00001 2.05078 R30 2.63413 0.00003 0.00000 0.00006 0.00006 2.63419 R31 2.05072 0.00001 0.00000 0.00002 0.00002 2.05074 R32 2.04903 0.00001 0.00000 0.00004 0.00004 2.04906 A1 1.83809 0.00000 0.00000 0.00006 0.00006 1.83816 A2 1.92066 -0.00001 0.00000 -0.00005 -0.00005 1.92062 A3 1.92657 0.00000 0.00000 0.00008 0.00008 1.92665 A4 1.76542 0.00000 0.00000 -0.00002 -0.00002 1.76540 A5 2.03369 0.00000 0.00000 0.00009 0.00009 2.03377 A6 1.96918 -0.00001 0.00000 -0.00017 -0.00017 1.96901 A7 1.89035 -0.00000 0.00000 -0.00009 -0.00009 1.89026 A8 2.20847 0.00003 0.00000 0.00021 0.00021 2.20868 A9 2.18413 -0.00002 0.00000 -0.00012 -0.00012 2.18401 A10 1.96850 -0.00001 0.00000 0.00006 0.00006 1.96856 A11 2.15496 -0.00002 0.00000 -0.00017 -0.00017 2.15479 A12 2.15788 0.00002 0.00000 0.00007 0.00007 2.15794 A13 2.18451 -0.00002 0.00000 -0.00006 -0.00006 2.18446 A14 1.89116 0.00000 0.00000 -0.00006 -0.00006 1.89110 A15 2.20730 0.00002 0.00000 0.00012 0.00012 2.20742 A16 1.83650 0.00000 0.00000 0.00003 0.00003 1.83653 A17 2.03455 0.00000 0.00000 0.00005 0.00005 2.03459 A18 1.76664 0.00001 0.00000 0.00005 0.00005 1.76669 A19 1.92643 0.00000 0.00000 0.00010 0.00010 1.92652 A20 1.91658 -0.00001 0.00000 -0.00016 -0.00016 1.91641 A21 1.97239 -0.00001 0.00000 -0.00007 -0.00007 1.97232 A22 2.01293 -0.00001 0.00000 -0.00010 -0.00010 2.01284 A23 1.75220 -0.00002 0.00000 -0.00015 -0.00015 1.75206 A24 1.85492 0.00001 0.00000 -0.00000 -0.00000 1.85491 A25 1.93880 0.00001 0.00000 0.00003 0.00003 1.93883 A26 2.07637 -0.00000 0.00000 0.00010 0.00010 2.07647 A27 1.78880 0.00001 0.00000 0.00010 0.00010 1.78889 A28 1.67708 0.00002 0.00000 0.00007 0.00007 1.67715 A29 1.75549 -0.00002 0.00000 -0.00010 -0.00010 1.75540 A30 2.01384 -0.00000 0.00000 -0.00009 -0.00009 2.01375 A31 1.85044 0.00001 0.00000 -0.00006 -0.00006 1.85038 A32 1.93854 0.00001 0.00000 0.00006 0.00006 1.93860 A33 1.78827 0.00001 0.00000 0.00011 0.00011 1.78838 A34 2.07766 -0.00000 0.00000 0.00007 0.00007 2.07773 A35 2.19679 0.00000 0.00000 -0.00002 -0.00002 2.19677 A36 1.83824 -0.00001 0.00000 -0.00004 -0.00004 1.83821 A37 2.24242 0.00001 0.00000 0.00003 0.00003 2.24246 A38 1.83835 -0.00001 0.00000 -0.00003 -0.00003 1.83832 A39 2.19679 0.00000 0.00000 -0.00001 -0.00001 2.19678 A40 2.24249 0.00001 0.00000 0.00002 0.00002 2.24251 A41 2.08331 0.00002 0.00000 0.00009 0.00009 2.08340 A42 2.08576 -0.00003 0.00000 -0.00014 -0.00014 2.08562 A43 2.11409 0.00000 0.00000 0.00005 0.00005 2.11415 A44 2.07979 -0.00000 0.00000 -0.00003 -0.00003 2.07976 A45 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A46 2.11264 -0.00000 0.00000 0.00003 0.00003 2.11268 A47 2.09971 -0.00000 0.00000 -0.00001 -0.00001 2.09970 A48 2.08652 0.00000 0.00000 0.00002 0.00002 2.08654 A49 2.09695 -0.00000 0.00000 -0.00001 -0.00001 2.09694 A50 2.09323 -0.00000 0.00000 0.00003 0.00003 2.09326 A51 2.09503 -0.00000 0.00000 -0.00002 -0.00002 2.09500 A52 2.09493 0.00000 0.00000 -0.00000 -0.00000 2.09493 A53 2.09913 -0.00000 0.00000 -0.00004 -0.00004 2.09909 A54 2.09717 0.00000 0.00000 0.00001 0.00001 2.09718 A55 2.08688 0.00000 0.00000 0.00003 0.00003 2.08692 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.09112 -0.00000 0.00000 -0.00003 -0.00003 2.09109 A58 2.11165 -0.00000 0.00000 0.00003 0.00003 2.11168 D1 0.01701 0.00000 0.00000 -0.00006 -0.00006 0.01695 D2 3.13614 -0.00000 0.00000 -0.00013 -0.00013 3.13602 D3 -1.87252 -0.00000 0.00000 -0.00005 -0.00005 -1.87258 D4 1.24661 -0.00000 0.00000 -0.00012 -0.00012 1.24649 D5 2.22590 0.00001 0.00000 0.00014 0.00014 2.22604 D6 -0.93815 0.00000 0.00000 0.00007 0.00007 -0.93808 D7 -0.01233 -0.00000 0.00000 -0.00023 -0.00023 -0.01257 D8 2.12838 0.00001 0.00000 -0.00006 -0.00006 2.12832 D9 -2.00788 0.00000 0.00000 -0.00008 -0.00008 -2.00796 D10 1.98774 -0.00001 0.00000 -0.00027 -0.00027 1.98747 D11 -2.15473 0.00000 0.00000 -0.00009 -0.00009 -2.15482 D12 -0.00781 0.00000 0.00000 -0.00012 -0.00012 -0.00792 D13 -2.15390 -0.00001 0.00000 -0.00044 -0.00044 -2.15434 D14 -0.01319 -0.00000 0.00000 -0.00027 -0.00027 -0.01345 D15 2.13374 -0.00000 0.00000 -0.00029 -0.00029 2.13345 D16 1.31330 0.00000 0.00000 0.00011 0.00011 1.31341 D17 -0.77357 0.00001 0.00000 0.00015 0.00015 -0.77342 D18 -3.11319 0.00001 0.00000 0.00018 0.00018 -3.11301 D19 -0.62415 -0.00000 0.00000 0.00007 0.00007 -0.62408 D20 -2.71102 0.00001 0.00000 0.00010 0.00010 -2.71092 D21 1.23255 0.00001 0.00000 0.00013 0.00013 1.23268 D22 -2.80970 -0.00000 0.00000 0.00007 0.00007 -2.80964 D23 1.38661 0.00000 0.00000 0.00010 0.00010 1.38671 D24 -0.95300 0.00000 0.00000 0.00013 0.00013 -0.95287 D25 -0.01569 0.00000 0.00000 0.00036 0.00036 -0.01533 D26 3.06270 -0.00000 0.00000 -0.00039 -0.00039 3.06230 D27 -3.13522 0.00000 0.00000 0.00042 0.00042 -3.13479 D28 -0.05682 0.00000 0.00000 -0.00033 -0.00033 -0.05716 D29 3.12820 0.00000 0.00000 -0.00050 -0.00050 3.12770 D30 0.00745 -0.00000 0.00000 -0.00052 -0.00052 0.00693 D31 0.04993 0.00000 0.00000 0.00027 0.00027 0.05021 D32 -3.07082 0.00000 0.00000 0.00025 0.00025 -3.07057 D33 -2.19322 0.00001 0.00000 0.00201 0.00201 -2.19121 D34 0.94227 0.00001 0.00000 0.00196 0.00196 0.94423 D35 0.87837 0.00000 0.00000 0.00117 0.00117 0.87954 D36 -2.26932 0.00000 0.00000 0.00112 0.00112 -2.26820 D37 0.00373 0.00000 0.00000 0.00045 0.00045 0.00417 D38 -2.20508 -0.00000 0.00000 0.00031 0.00031 -2.20477 D39 1.89224 0.00001 0.00000 0.00045 0.00045 1.89269 D40 -3.11669 0.00000 0.00000 0.00043 0.00043 -3.11625 D41 0.95769 -0.00001 0.00000 0.00030 0.00030 0.95799 D42 -1.22817 0.00001 0.00000 0.00043 0.00043 -1.22774 D43 2.72203 -0.00001 0.00000 0.00000 0.00000 2.72203 D44 0.63742 -0.00000 0.00000 0.00011 0.00011 0.63753 D45 -1.21991 -0.00001 0.00000 0.00006 0.00006 -1.21986 D46 0.78722 -0.00001 0.00000 0.00001 0.00001 0.78723 D47 -1.29738 -0.00000 0.00000 0.00011 0.00011 -1.29727 D48 3.12847 -0.00001 0.00000 0.00006 0.00006 3.12853 D49 -1.37201 -0.00000 0.00000 0.00005 0.00005 -1.37196 D50 2.82656 0.00000 0.00000 0.00016 0.00016 2.82672 D51 0.96923 -0.00000 0.00000 0.00011 0.00011 0.96934 D52 -1.04822 -0.00001 0.00000 -0.00015 -0.00015 -1.04836 D53 3.09736 0.00000 0.00000 0.00003 0.00003 3.09740 D54 0.86157 -0.00001 0.00000 -0.00017 -0.00017 0.86140 D55 1.27788 -0.00000 0.00000 0.00003 0.00003 1.27790 D56 -1.75836 -0.00000 0.00000 0.00023 0.00023 -1.75813 D57 -2.69878 -0.00001 0.00000 -0.00003 -0.00003 -2.69881 D58 0.54817 -0.00000 0.00000 0.00018 0.00018 0.54835 D59 -0.55304 0.00001 0.00000 0.00015 0.00015 -0.55288 D60 2.69391 0.00001 0.00000 0.00036 0.00036 2.69427 D61 1.04374 0.00001 0.00000 0.00008 0.00008 1.04382 D62 -3.09901 0.00000 0.00000 -0.00005 -0.00005 -3.09906 D63 -0.86214 0.00001 0.00000 0.00014 0.00014 -0.86200 D64 1.75680 0.00000 0.00000 -0.00023 -0.00023 1.75656 D65 -1.27777 0.00000 0.00000 0.00001 0.00001 -1.27775 D66 -2.69346 -0.00001 0.00000 -0.00032 -0.00032 -2.69378 D67 0.55516 -0.00001 0.00000 -0.00007 -0.00007 0.55509 D68 -0.54767 0.00001 0.00000 -0.00011 -0.00011 -0.54778 D69 2.70095 0.00001 0.00000 0.00014 0.00014 2.70109 D70 -0.00125 -0.00000 0.00000 -0.00003 -0.00003 -0.00129 D71 3.03125 -0.00000 0.00000 -0.00025 -0.00025 3.03100 D72 -3.03204 0.00000 0.00000 0.00023 0.00023 -3.03181 D73 0.00047 0.00000 0.00000 0.00001 0.00001 0.00048 D74 3.14141 -0.00000 0.00000 -0.00005 -0.00005 3.14135 D75 -0.00382 -0.00000 0.00000 -0.00007 -0.00007 -0.00390 D76 0.00602 0.00000 0.00000 -0.00001 -0.00001 0.00601 D77 -3.13921 0.00000 0.00000 -0.00002 -0.00002 -3.13924 D78 -3.13357 0.00000 0.00000 0.00007 0.00007 -3.13350 D79 -0.00152 0.00000 0.00000 0.00012 0.00012 -0.00141 D80 0.00181 -0.00000 0.00000 0.00002 0.00002 0.00183 D81 3.13386 0.00000 0.00000 0.00007 0.00007 3.13392 D82 -0.00831 -0.00000 0.00000 -0.00002 -0.00002 -0.00833 D83 3.13793 0.00000 0.00000 0.00002 0.00002 3.13795 D84 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D85 0.00002 0.00000 0.00000 0.00004 0.00004 0.00006 D86 0.00282 0.00000 0.00000 0.00003 0.00003 0.00285 D87 -3.13768 0.00000 0.00000 0.00003 0.00003 -3.13765 D88 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13973 D89 -0.00076 -0.00000 0.00000 -0.00001 -0.00001 -0.00077 D90 0.00514 -0.00000 0.00000 -0.00002 -0.00002 0.00512 D91 -3.13908 -0.00000 0.00000 -0.00004 -0.00004 -3.13912 D92 -3.13755 -0.00000 0.00000 -0.00002 -0.00002 -3.13756 D93 0.00142 -0.00000 0.00000 -0.00004 -0.00004 0.00139 D94 -0.00740 0.00000 0.00000 -0.00000 -0.00000 -0.00741 D95 -3.13933 -0.00000 0.00000 -0.00006 -0.00006 -3.13939 D96 3.13679 0.00000 0.00000 0.00002 0.00002 3.13681 D97 0.00487 -0.00000 0.00000 -0.00003 -0.00003 0.00483 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003840 0.001800 NO RMS Displacement 0.000968 0.001200 YES Predicted change in Energy=-7.847822D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5136 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5358 -DE/DX = 0.0 ! ! R3 R(1,11) 1.563 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0901 -DE/DX = 0.0 ! ! R5 R(2,3) 1.401 -DE/DX = 0.0 ! ! R6 R(2,28) 1.2133 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4006 -DE/DX = 0.0 ! ! R8 R(3,17) 1.422 -DE/DX = 0.0 ! ! R9 R(4,5) 1.2134 -DE/DX = 0.0 ! ! R10 R(4,6) 1.5141 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0901 -DE/DX = 0.0 ! ! R12 R(6,8) 1.562 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0876 -DE/DX = 0.0 ! ! R14 R(8,10) 1.4402 -DE/DX = 0.0 ! ! R15 R(8,15) 1.5131 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4402 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0875 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5134 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0825 -DE/DX = 0.0 ! ! R20 R(13,15) 1.3423 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0825 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3952 -DE/DX = 0.0 ! ! R23 R(17,22) 1.3948 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3936 -DE/DX = 0.0 ! ! R25 R(18,27) 1.0843 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3963 -DE/DX = 0.0 ! ! R27 R(19,26) 1.0852 -DE/DX = 0.0 ! ! R28 R(20,21) 1.396 -DE/DX = 0.0 ! ! R29 R(20,25) 1.0852 -DE/DX = 0.0 ! ! R30 R(21,22) 1.394 -DE/DX = 0.0 ! ! R31 R(21,24) 1.0852 -DE/DX = 0.0 ! ! R32 R(22,23) 1.0843 -DE/DX = 0.0 ! ! A1 A(2,1,6) 105.3186 -DE/DX = 0.0 ! ! A2 A(2,1,11) 110.0433 -DE/DX = 0.0 ! ! A3 A(2,1,29) 110.3891 -DE/DX = 0.0 ! ! A4 A(6,1,11) 101.15 -DE/DX = 0.0 ! ! A5 A(6,1,29) 116.5265 -DE/DX = 0.0 ! ! A6 A(11,1,29) 112.8157 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.304 -DE/DX = 0.0 ! ! A8 A(1,2,28) 126.5479 -DE/DX = 0.0 ! ! A9 A(3,2,28) 125.1345 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.7905 -DE/DX = 0.0 ! ! A11 A(2,3,17) 123.4602 -DE/DX = 0.0 ! ! A12 A(4,3,17) 123.6411 -DE/DX = 0.0 ! ! A13 A(3,4,5) 125.1602 -DE/DX = 0.0 ! ! A14 A(3,4,6) 108.3523 -DE/DX = 0.0 ! ! A15 A(5,4,6) 126.4756 -DE/DX = 0.0 ! ! A16 A(1,6,4) 105.2256 -DE/DX = 0.0 ! ! A17 A(1,6,7) 116.5736 -DE/DX = 0.0 ! ! A18 A(1,6,8) 101.2236 -DE/DX = 0.0 ! ! A19 A(4,6,7) 110.3816 -DE/DX = 0.0 ! ! A20 A(4,6,8) 109.8024 -DE/DX = 0.0 ! ! A21 A(7,6,8) 113.0058 -DE/DX = 0.0 ! ! A22 A(6,8,9) 115.327 -DE/DX = 0.0 ! ! A23 A(6,8,10) 100.3854 -DE/DX = 0.0 ! ! A24 A(6,8,15) 106.2788 -DE/DX = 0.0 ! ! A25 A(9,8,10) 111.0868 -DE/DX = 0.0 ! ! A26 A(9,8,15) 118.973 -DE/DX = 0.0 ! ! A27 A(10,8,15) 102.496 -DE/DX = 0.0 ! ! A28 A(8,10,11) 96.0938 -DE/DX = 0.0 ! ! A29 A(1,11,10) 100.5768 -DE/DX = 0.0 ! ! A30 A(1,11,12) 115.3792 -DE/DX = 0.0 ! ! A31 A(1,11,13) 106.019 -DE/DX = 0.0 ! ! A32 A(10,11,12) 111.0737 -DE/DX = 0.0 ! ! A33 A(10,11,13) 102.4669 -DE/DX = 0.0 ! ! A34 A(12,11,13) 119.0451 -DE/DX = 0.0 ! ! A35 A(11,13,14) 125.8657 -DE/DX = 0.0 ! ! A36 A(11,13,15) 105.3214 -DE/DX = 0.0 ! ! A37 A(14,13,15) 128.4833 -DE/DX = 0.0 ! ! A38 A(8,15,13) 105.3281 -DE/DX = 0.0 ! ! A39 A(8,15,16) 125.8662 -DE/DX = 0.0 ! ! A40 A(13,15,16) 128.4866 -DE/DX = 0.0 ! ! A41 A(3,17,18) 119.3702 -DE/DX = 0.0 ! ! A42 A(3,17,22) 119.4971 -DE/DX = 0.0 ! ! A43 A(18,17,22) 121.1318 -DE/DX = 0.0 ! ! A44 A(17,18,19) 119.1615 -DE/DX = 0.0 ! ! A45 A(17,18,27) 119.7907 -DE/DX = 0.0 ! ! A46 A(19,18,27) 121.0475 -DE/DX = 0.0 ! ! A47 A(18,19,20) 120.304 -DE/DX = 0.0 ! ! A48 A(18,19,26) 119.5498 -DE/DX = 0.0 ! ! A49 A(20,19,26) 120.1457 -DE/DX = 0.0 ! ! A50 A(19,20,21) 119.9347 -DE/DX = 0.0 ! ! A51 A(19,20,25) 120.0348 -DE/DX = 0.0 ! ! A52 A(21,20,25) 120.0305 -DE/DX = 0.0 ! ! A53 A(20,21,22) 120.269 -DE/DX = 0.0 ! ! A54 A(20,21,24) 120.1594 -DE/DX = 0.0 ! ! A55 A(22,21,24) 119.5715 -DE/DX = 0.0 ! ! A56 A(17,22,21) 119.1966 -DE/DX = 0.0 ! ! A57 A(17,22,23) 119.8107 -DE/DX = 0.0 ! ! A58 A(21,22,23) 120.9903 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.9712 -DE/DX = 0.0 ! ! D2 D(6,1,2,28) 179.6804 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -107.2907 -DE/DX = 0.0 ! ! D4 D(11,1,2,28) 71.4185 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) 127.5427 -DE/DX = 0.0 ! ! D6 D(29,1,2,28) -53.7481 -DE/DX = 0.0 ! ! D7 D(2,1,6,4) -0.72 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 121.944 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -115.0477 -DE/DX = 0.0 ! ! D10 D(11,1,6,4) 113.8737 -DE/DX = 0.0 ! ! D11 D(11,1,6,7) -123.4623 -DE/DX = 0.0 ! ! D12 D(11,1,6,8) -0.454 -DE/DX = 0.0 ! ! D13 D(29,1,6,4) -123.4349 -DE/DX = 0.0 ! ! D14 D(29,1,6,7) -0.7709 -DE/DX = 0.0 ! ! D15 D(29,1,6,8) 122.2375 -DE/DX = 0.0 ! ! D16 D(2,1,11,10) 75.2529 -DE/DX = 0.0 ! ! D17 D(2,1,11,12) -44.3137 -DE/DX = 0.0 ! ! D18 D(2,1,11,13) -178.3622 -DE/DX = 0.0 ! ! D19 D(6,1,11,10) -35.7574 -DE/DX = 0.0 ! ! D20 D(6,1,11,12) -155.3241 -DE/DX = 0.0 ! ! D21 D(6,1,11,13) 70.6275 -DE/DX = 0.0 ! ! D22 D(29,1,11,10) -160.9804 -DE/DX = 0.0 ! ! D23 D(29,1,11,12) 79.4529 -DE/DX = 0.0 ! ! D24 D(29,1,11,13) -54.5955 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -0.8783 -DE/DX = 0.0 ! ! D26 D(1,2,3,17) 175.4571 -DE/DX = 0.0 ! ! D27 D(28,2,3,4) -179.6103 -DE/DX = 0.0 ! ! D28 D(28,2,3,17) -3.2749 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 179.2043 -DE/DX = 0.0 ! ! D30 D(2,3,4,6) 0.397 -DE/DX = 0.0 ! ! D31 D(17,3,4,5) 2.8765 -DE/DX = 0.0 ! ! D32 D(17,3,4,6) -175.9307 -DE/DX = 0.0 ! ! D33 D(2,3,17,18) -125.5472 -DE/DX = 0.0 ! ! D34 D(2,3,17,22) 54.1005 -DE/DX = 0.0 ! ! D35 D(4,3,17,18) 50.3941 -DE/DX = 0.0 ! ! D36 D(4,3,17,22) -129.9582 -DE/DX = 0.0 ! ! D37 D(3,4,6,1) 0.2391 -DE/DX = 0.0 ! ! D38 D(3,4,6,7) -126.3238 -DE/DX = 0.0 ! ! D39 D(3,4,6,8) 108.4429 -DE/DX = 0.0 ! ! D40 D(5,4,6,1) -178.5482 -DE/DX = 0.0 ! ! D41 D(5,4,6,7) 54.8888 -DE/DX = 0.0 ! ! D42 D(5,4,6,8) -70.3444 -DE/DX = 0.0 ! ! D43 D(1,6,8,9) 155.9608 -DE/DX = 0.0 ! ! D44 D(1,6,8,10) 36.5276 -DE/DX = 0.0 ! ! D45 D(1,6,8,15) -69.8926 -DE/DX = 0.0 ! ! D46 D(4,6,8,9) 45.105 -DE/DX = 0.0 ! ! D47 D(4,6,8,10) -74.3282 -DE/DX = 0.0 ! ! D48 D(4,6,8,15) 179.2516 -DE/DX = 0.0 ! ! D49 D(7,6,8,9) -78.6075 -DE/DX = 0.0 ! ! D50 D(7,6,8,10) 161.9593 -DE/DX = 0.0 ! ! D51 D(7,6,8,15) 55.539 -DE/DX = 0.0 ! ! D52 D(6,8,10,11) -60.0668 -DE/DX = 0.0 ! ! D53 D(9,8,10,11) 177.4677 -DE/DX = 0.0 ! ! D54 D(15,8,10,11) 49.3545 -DE/DX = 0.0 ! ! D55 D(6,8,15,13) 73.2184 -DE/DX = 0.0 ! ! D56 D(6,8,15,16) -100.7333 -DE/DX = 0.0 ! ! D57 D(9,8,15,13) -154.6302 -DE/DX = 0.0 ! ! D58 D(9,8,15,16) 31.4181 -DE/DX = 0.0 ! ! D59 D(10,8,15,13) -31.678 -DE/DX = 0.0 ! ! D60 D(10,8,15,16) 154.3704 -DE/DX = 0.0 ! ! D61 D(8,10,11,1) 59.8062 -DE/DX = 0.0 ! ! D62 D(8,10,11,12) -177.5633 -DE/DX = 0.0 ! ! D63 D(8,10,11,13) -49.389 -DE/DX = 0.0 ! ! D64 D(1,11,13,14) 100.6437 -DE/DX = 0.0 ! ! D65 D(1,11,13,15) -73.2099 -DE/DX = 0.0 ! ! D66 D(10,11,13,14) -154.3422 -DE/DX = 0.0 ! ! D67 D(10,11,13,15) 31.8041 -DE/DX = 0.0 ! ! D68 D(12,11,13,14) -31.3855 -DE/DX = 0.0 ! ! D69 D(12,11,13,15) 154.7608 -DE/DX = 0.0 ! ! D70 D(11,13,15,8) -0.0738 -DE/DX = 0.0 ! ! D71 D(11,13,15,16) 173.6636 -DE/DX = 0.0 ! ! D72 D(14,13,15,8) -173.7098 -DE/DX = 0.0 ! ! D73 D(14,13,15,16) 0.0275 -DE/DX = 0.0 ! ! D74 D(3,17,18,19) 179.9862 -DE/DX = 0.0 ! ! D75 D(3,17,18,27) -0.2232 -DE/DX = 0.0 ! ! D76 D(22,17,18,19) 0.3444 -DE/DX = 0.0 ! ! D77 D(22,17,18,27) -179.865 -DE/DX = 0.0 ! ! D78 D(3,17,22,21) -179.5366 -DE/DX = 0.0 ! ! D79 D(3,17,22,23) -0.0807 -DE/DX = 0.0 ! ! D80 D(18,17,22,21) 0.1048 -DE/DX = 0.0 ! ! D81 D(18,17,22,23) 179.5607 -DE/DX = 0.0 ! ! D82 D(17,18,19,20) -0.4771 -DE/DX = 0.0 ! ! D83 D(17,18,19,26) 179.7911 -DE/DX = 0.0 ! ! D84 D(27,18,19,20) 179.735 -DE/DX = 0.0 ! ! D85 D(27,18,19,26) 0.0032 -DE/DX = 0.0 ! ! D86 D(18,19,20,21) 0.1633 -DE/DX = 0.0 ! ! D87 D(18,19,20,25) -179.7742 -DE/DX = 0.0 ! ! D88 D(26,19,20,21) 179.8934 -DE/DX = 0.0 ! ! D89 D(26,19,20,25) -0.0441 -DE/DX = 0.0 ! ! D90 D(19,20,21,22) 0.2933 -DE/DX = 0.0 ! ! D91 D(19,20,21,24) -179.8581 -DE/DX = 0.0 ! ! D92 D(25,20,21,22) -179.7692 -DE/DX = 0.0 ! ! D93 D(25,20,21,24) 0.0794 -DE/DX = 0.0 ! ! D94 D(20,21,22,17) -0.4245 -DE/DX = 0.0 ! ! D95 D(20,21,22,23) -179.8737 -DE/DX = 0.0 ! ! D96 D(24,21,22,17) 179.7261 -DE/DX = 0.0 ! ! D97 D(24,21,22,23) 0.2769 -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 0.103658D+01 0.263473D+01 0.878851D+01 x -0.262296D+00 -0.666690D+00 -0.222384D+01 y -0.389679D+00 -0.990465D+00 -0.330383D+01 z -0.924042D+00 -0.234868D+01 -0.783435D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.166181D+03 0.246255D+02 0.273996D+02 aniso 0.827865D+02 0.122677D+02 0.136496D+02 xx 0.159323D+03 0.236092D+02 0.262687D+02 yx 0.121178D+02 0.179568D+01 0.199796D+01 yy 0.127691D+03 0.189219D+02 0.210535D+02 zx 0.139028D+02 0.206018D+01 0.229226D+01 zy -0.123243D+02 -0.182627D+01 -0.203200D+01 zz 0.211530D+03 0.313455D+02 0.348766D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01243087 0.05359995 0.04907399 6 -0.71592886 1.16699312 -2.48278875 7 1.49799309 1.60352479 -3.86720993 6 3.68724610 0.94045921 -2.53561994 8 5.82704258 1.11890395 -3.33996787 6 2.91188694 -0.07541711 0.02424099 1 3.89223163 0.93890296 1.52533997 6 3.35793862 -2.99177211 0.12020637 1 5.16012060 -3.63100320 -0.63318828 8 1.28947932 -3.85594625 -1.42336193 6 -0.68627711 -2.81489874 0.13231129 1 -2.54152442 -3.29173168 -0.61218847 6 0.03845432 -3.72841637 2.74362922 1 -1.24342585 -4.01467941 4.31184815 6 2.57250795 -3.83708005 2.73641406 1 3.83414140 -4.23312213 4.29712851 6 1.50884938 2.47969486 -6.40749933 6 2.82070767 1.11277994 -8.24096326 6 2.82572588 1.97843670 -10.72813687 6 1.51710703 4.17626495 -11.37559648 6 0.20177758 5.51881548 -9.52437571 6 0.19812212 4.68093618 -7.02706185 1 -0.81923858 5.70438047 -5.57239687 1 -0.82127424 7.22541057 -10.02072591 1 1.52086169 4.83916382 -13.31627350 1 3.84767487 0.92792895 -12.16254912 1 3.82243944 -0.59537980 -7.71458356 8 -2.84354919 1.57762641 -3.23208552 1 -0.84734007 1.13026652 1.58043329 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.103658D+01 0.263473D+01 0.878851D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.103658D+01 0.263473D+01 0.878851D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.166181D+03 0.246255D+02 0.273996D+02 aniso 0.827865D+02 0.122677D+02 0.136496D+02 xx 0.154296D+03 0.228644D+02 0.254400D+02 yx -0.150816D+02 -0.223486D+01 -0.248662D+01 yy 0.147591D+03 0.218708D+02 0.243345D+02 zx -0.587723D+01 -0.870915D+00 -0.969024D+00 zy -0.362594D+02 -0.537309D+01 -0.597837D+01 zz 0.196657D+03 0.291415D+02 0.324243D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-21\Freq\RMP2-FC\6-311+G(2d,p)\C14H11N1O3\BESSELMAN\ 13-Apr-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC )/6-311+G(2d,p) Freq\\C14H11O3N exo product (MP2)\\0,1\C,0.0012107903, -0.0363378358,-0.0141512316\C,-0.0025182872,-0.0584462333,1.4992110373 \N,1.3263744675,-0.0557039179,1.942667309\C,2.2497094498,-0.0542004825 ,0.8894708891\O,3.4561625765,-0.0385110456,1.0178758638\C,1.4834882762 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YOU WILL NEVER "FIND" TIME FOR ANYTHING. IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 27 days 4 hours 46 minutes 22.0 seconds. Elapsed time: 1 days 18 hours 25 minutes 0.7 seconds. File lengths (MBytes): RWF= 428983 Int= 0 D2E= 0 Chk= 34 Scr= 1 Normal termination of Gaussian 16 at Sat Apr 13 03:38:20 2024. -----Kestrel cluster job statistics----- Time info: real 2710m47.282s user 41257m33.926s sys 474m34.126s Disk space usage: 68K /scratch/306970.kestrel.chem.wisc.edu