Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/238648/Gau-101929.inp" -scrdir="/scratch/webmo-1704971/238648/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 101930. 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 4-Apr-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=64GB ------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Chloroform) ------------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=7,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=7,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------- C15H13O3N cis-Knoevenagel 1 Cs (chloroform) ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 C 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 C 12 B12 11 A11 6 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 H 18 B18 17 A17 16 D16 0 H 17 B19 16 A18 15 D17 0 N 16 B20 15 A19 14 D18 0 O 21 B21 16 A20 15 D19 0 O 21 B22 16 A21 15 D20 0 H 15 B23 14 A22 13 D21 0 H 14 B24 13 A23 18 D22 0 H 12 B25 11 A24 6 D23 0 H 11 B26 12 A25 13 D24 0 H 5 B27 6 A26 7 D25 0 H 4 B28 5 A27 6 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 H 1 B31 2 A30 3 D29 0 Variables: B1 1.4273 B2 1.35924 B3 1.40082 B4 1.38072 B5 1.40604 B6 1.39928 B7 1.39544 B8 1.08063 B9 1.08444 B10 1.46667 B11 1.34715 B12 1.46739 B13 1.40581 B14 1.38364 B15 1.39088 B16 1.3928 B17 1.38246 B18 1.08111 B19 1.08023 B20 1.45907 B21 1.23057 B22 1.23046 B23 1.08016 B24 1.08336 B25 1.08644 B26 1.08727 B27 1.08206 B28 1.08301 B29 1.08714 B30 1.09289 B31 1.09286 A1 118.50083 A2 115.92551 A3 120.41531 A4 121.31619 A5 117.30362 A6 119.37026 A7 121.17511 A8 118.69603 A9 123.69279 A10 131.47677 A11 130.87588 A12 118.69309 A13 121.48954 A14 118.81461 A15 121.34159 A16 119.14601 A17 119.09033 A18 119.78278 A19 119.32188 A20 118.23012 A21 118.21199 A22 121.25679 A23 119.2812 A24 115.62378 A25 114.94361 A26 119.82575 A27 120.85338 A28 105.75877 A29 111.11 A30 111.11055 D1 179.495 D2 179.59012 D3 0.12566 D4 1.63471 D5 -1.16107 D6 -178.97415 D7 -179.12997 D8 177.90811 D9 31.96779 D10 8.15384 D11 -150.84064 D12 -177.72392 D13 1.08702 D14 0.40386 D15 -0.97014 D16 178.97972 D17 178.50189 D18 179.74573 D19 -0.49153 D20 -179.97749 D21 -179.1646 D22 178.49443 D23 -172.85671 D24 -173.43068 D25 -176.98416 D26 -179.20737 D27 179.76185 D28 -61.48931 D29 61.00893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4273 estimate D2E/DX2 ! ! R2 R(1,30) 1.0871 estimate D2E/DX2 ! ! R3 R(1,31) 1.0929 estimate D2E/DX2 ! ! R4 R(1,32) 1.0929 estimate D2E/DX2 ! ! R5 R(2,3) 1.3592 estimate D2E/DX2 ! ! R6 R(3,4) 1.4008 estimate D2E/DX2 ! ! R7 R(3,8) 1.3954 estimate D2E/DX2 ! ! R8 R(4,5) 1.3807 estimate D2E/DX2 ! ! R9 R(4,29) 1.083 estimate D2E/DX2 ! ! R10 R(5,6) 1.406 estimate D2E/DX2 ! ! R11 R(5,28) 1.0821 estimate D2E/DX2 ! ! R12 R(6,7) 1.3993 estimate D2E/DX2 ! ! R13 R(6,11) 1.4667 estimate D2E/DX2 ! ! R14 R(7,8) 1.3907 estimate D2E/DX2 ! ! R15 R(7,10) 1.0844 estimate D2E/DX2 ! ! R16 R(8,9) 1.0806 estimate D2E/DX2 ! ! R17 R(11,12) 1.3471 estimate D2E/DX2 ! ! R18 R(11,27) 1.0873 estimate D2E/DX2 ! ! R19 R(12,13) 1.4674 estimate D2E/DX2 ! ! R20 R(12,26) 1.0864 estimate D2E/DX2 ! ! R21 R(13,14) 1.4058 estimate D2E/DX2 ! ! R22 R(13,18) 1.4058 estimate D2E/DX2 ! ! R23 R(14,15) 1.3836 estimate D2E/DX2 ! ! R24 R(14,25) 1.0834 estimate D2E/DX2 ! ! R25 R(15,16) 1.3909 estimate D2E/DX2 ! ! R26 R(15,24) 1.0802 estimate D2E/DX2 ! ! R27 R(16,17) 1.3928 estimate D2E/DX2 ! ! R28 R(16,21) 1.4591 estimate D2E/DX2 ! ! R29 R(17,18) 1.3825 estimate D2E/DX2 ! ! R30 R(17,20) 1.0802 estimate D2E/DX2 ! ! R31 R(18,19) 1.0811 estimate D2E/DX2 ! ! R32 R(21,22) 1.2306 estimate D2E/DX2 ! ! R33 R(21,23) 1.2305 estimate D2E/DX2 ! ! A1 A(2,1,30) 105.7588 estimate D2E/DX2 ! ! A2 A(2,1,31) 111.11 estimate D2E/DX2 ! ! A3 A(2,1,32) 111.1106 estimate D2E/DX2 ! ! A4 A(30,1,31) 109.5126 estimate D2E/DX2 ! ! A5 A(30,1,32) 109.5157 estimate D2E/DX2 ! ! A6 A(31,1,32) 109.7466 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.5008 estimate D2E/DX2 ! ! A8 A(2,3,4) 115.9255 estimate D2E/DX2 ! ! A9 A(2,3,8) 124.6995 estimate D2E/DX2 ! ! A10 A(4,3,8) 119.3703 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.4153 estimate D2E/DX2 ! ! A12 A(3,4,29) 118.728 estimate D2E/DX2 ! ! A13 A(5,4,29) 120.8534 estimate D2E/DX2 ! ! A14 A(4,5,6) 121.3162 estimate D2E/DX2 ! ! A15 A(4,5,28) 118.844 estimate D2E/DX2 ! ! A16 A(6,5,28) 119.8257 estimate D2E/DX2 ! ! A17 A(5,6,7) 117.3036 estimate D2E/DX2 ! ! A18 A(5,6,11) 123.6928 estimate D2E/DX2 ! ! A19 A(7,6,11) 118.9012 estimate D2E/DX2 ! ! A20 A(6,7,8) 122.0901 estimate D2E/DX2 ! ! A21 A(6,7,10) 119.2112 estimate D2E/DX2 ! ! A22 A(8,7,10) 118.696 estimate D2E/DX2 ! ! A23 A(3,8,7) 119.4609 estimate D2E/DX2 ! ! A24 A(3,8,9) 121.1751 estimate D2E/DX2 ! ! A25 A(7,8,9) 119.3609 estimate D2E/DX2 ! ! A26 A(6,11,12) 131.4768 estimate D2E/DX2 ! ! A27 A(6,11,27) 113.5634 estimate D2E/DX2 ! ! A28 A(12,11,27) 114.9436 estimate D2E/DX2 ! ! A29 A(11,12,13) 130.8759 estimate D2E/DX2 ! ! A30 A(11,12,26) 115.6238 estimate D2E/DX2 ! ! A31 A(13,12,26) 113.4937 estimate D2E/DX2 ! ! A32 A(12,13,14) 118.6931 estimate D2E/DX2 ! ! A33 A(12,13,18) 123.1543 estimate D2E/DX2 ! ! A34 A(14,13,18) 118.0086 estimate D2E/DX2 ! ! A35 A(13,14,15) 121.4895 estimate D2E/DX2 ! ! A36 A(13,14,25) 119.2812 estimate D2E/DX2 ! ! A37 A(15,14,25) 119.2278 estimate D2E/DX2 ! ! A38 A(14,15,16) 118.8146 estimate D2E/DX2 ! ! A39 A(14,15,24) 121.2568 estimate D2E/DX2 ! ! A40 A(16,15,24) 119.9281 estimate D2E/DX2 ! ! A41 A(15,16,17) 121.3416 estimate D2E/DX2 ! ! A42 A(15,16,21) 119.3219 estimate D2E/DX2 ! ! A43 A(17,16,21) 119.3333 estimate D2E/DX2 ! ! A44 A(16,17,18) 119.146 estimate D2E/DX2 ! ! A45 A(16,17,20) 119.7828 estimate D2E/DX2 ! ! A46 A(18,17,20) 121.0691 estimate D2E/DX2 ! ! A47 A(13,18,17) 121.1714 estimate D2E/DX2 ! ! A48 A(13,18,19) 119.7295 estimate D2E/DX2 ! ! A49 A(17,18,19) 119.0903 estimate D2E/DX2 ! ! A50 A(16,21,22) 118.2301 estimate D2E/DX2 ! ! A51 A(16,21,23) 118.212 estimate D2E/DX2 ! ! A52 A(22,21,23) 123.5557 estimate D2E/DX2 ! ! D1 D(30,1,2,3) 179.7618 estimate D2E/DX2 ! ! D2 D(31,1,2,3) -61.4893 estimate D2E/DX2 ! ! D3 D(32,1,2,3) 61.0089 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 179.495 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 0.2913 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 179.5901 estimate D2E/DX2 ! ! D7 D(2,3,4,29) -1.0628 estimate D2E/DX2 ! ! D8 D(8,3,4,5) -1.1611 estimate D2E/DX2 ! ! D9 D(8,3,4,29) 178.186 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 179.5583 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.2041 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.38 estimate D2E/DX2 ! ! D13 D(4,3,8,9) -178.9741 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.1257 estimate D2E/DX2 ! ! D15 D(3,4,5,28) 178.7578 estimate D2E/DX2 ! ! D16 D(29,4,5,6) -179.2074 estimate D2E/DX2 ! ! D17 D(29,4,5,28) -0.5753 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 1.6347 estimate D2E/DX2 ! ! D19 D(4,5,6,11) 177.9081 estimate D2E/DX2 ! ! D20 D(28,5,6,7) -176.9842 estimate D2E/DX2 ! ! D21 D(28,5,6,11) -0.7108 estimate D2E/DX2 ! ! D22 D(5,6,7,8) -2.4456 estimate D2E/DX2 ! ! D23 D(5,6,7,10) 178.1567 estimate D2E/DX2 ! ! D24 D(11,6,7,8) -178.9041 estimate D2E/DX2 ! ! D25 D(11,6,7,10) 1.6982 estimate D2E/DX2 ! ! D26 D(5,6,11,12) 31.9678 estimate D2E/DX2 ! ! D27 D(5,6,11,27) -146.4648 estimate D2E/DX2 ! ! D28 D(7,6,11,12) -151.8148 estimate D2E/DX2 ! ! D29 D(7,6,11,27) 29.7526 estimate D2E/DX2 ! ! D30 D(6,7,8,3) 1.4693 estimate D2E/DX2 ! ! D31 D(6,7,8,9) -179.1647 estimate D2E/DX2 ! ! D32 D(10,7,8,3) -179.13 estimate D2E/DX2 ! ! D33 D(10,7,8,9) 0.236 estimate D2E/DX2 ! ! D34 D(6,11,12,13) 8.1538 estimate D2E/DX2 ! ! D35 D(6,11,12,26) -172.8567 estimate D2E/DX2 ! ! D36 D(27,11,12,13) -173.4307 estimate D2E/DX2 ! ! D37 D(27,11,12,26) 5.5588 estimate D2E/DX2 ! ! D38 D(11,12,13,14) -150.8406 estimate D2E/DX2 ! ! D39 D(11,12,13,18) 33.6121 estimate D2E/DX2 ! ! D40 D(26,12,13,14) 30.1529 estimate D2E/DX2 ! ! D41 D(26,12,13,18) -145.3944 estimate D2E/DX2 ! ! D42 D(12,13,14,15) -177.7239 estimate D2E/DX2 ! ! D43 D(12,13,14,25) 2.7163 estimate D2E/DX2 ! ! D44 D(18,13,14,15) -1.9458 estimate D2E/DX2 ! ! D45 D(18,13,14,25) 178.4944 estimate D2E/DX2 ! ! D46 D(12,13,18,17) 176.9345 estimate D2E/DX2 ! ! D47 D(12,13,18,19) -1.9798 estimate D2E/DX2 ! ! D48 D(14,13,18,17) 1.3586 estimate D2E/DX2 ! ! D49 D(14,13,18,19) -177.5558 estimate D2E/DX2 ! ! D50 D(13,14,15,16) 1.087 estimate D2E/DX2 ! ! D51 D(13,14,15,24) -179.1646 estimate D2E/DX2 ! ! D52 D(25,14,15,16) -179.353 estimate D2E/DX2 ! ! D53 D(25,14,15,24) 0.3954 estimate D2E/DX2 ! ! D54 D(14,15,16,17) 0.4039 estimate D2E/DX2 ! ! D55 D(14,15,16,21) 179.7457 estimate D2E/DX2 ! ! D56 D(24,15,16,17) -179.3479 estimate D2E/DX2 ! ! D57 D(24,15,16,21) -0.0061 estimate D2E/DX2 ! ! D58 D(15,16,17,18) -0.9701 estimate D2E/DX2 ! ! D59 D(15,16,17,20) 178.5019 estimate D2E/DX2 ! ! D60 D(21,16,17,18) 179.6881 estimate D2E/DX2 ! ! D61 D(21,16,17,20) -0.8399 estimate D2E/DX2 ! ! D62 D(15,16,21,22) -0.4915 estimate D2E/DX2 ! ! D63 D(15,16,21,23) -179.9775 estimate D2E/DX2 ! ! D64 D(17,16,21,22) 178.8637 estimate D2E/DX2 ! ! D65 D(17,16,21,23) -0.6223 estimate D2E/DX2 ! ! D66 D(16,17,18,13) 0.0585 estimate D2E/DX2 ! ! D67 D(16,17,18,19) 178.9797 estimate D2E/DX2 ! ! D68 D(20,17,18,13) -179.4065 estimate D2E/DX2 ! ! D69 D(20,17,18,19) -0.4853 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 164 maximum allowed number of steps= 192. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.427300 3 6 0 1.194512 0.000000 2.075890 4 6 0 1.131593 0.011104 3.475251 5 6 0 2.289621 0.003539 4.227117 6 6 0 3.556582 -0.012735 3.617615 7 6 0 3.596493 0.014522 2.219167 8 6 0 2.440061 0.005832 1.446737 9 1 0 2.522494 0.014139 0.369283 10 1 0 4.557686 0.033428 1.717414 11 6 0 4.818855 0.023155 4.363606 12 6 0 5.153791 -0.463100 5.574466 13 6 0 4.415475 -1.331966 6.498154 14 6 0 4.656560 -1.210073 7.877762 15 6 0 4.027576 -2.031293 8.796694 16 6 0 3.155866 -3.011226 8.333676 17 6 0 2.915254 -3.182298 6.972524 18 6 0 3.542312 -2.346147 6.067627 19 1 0 3.367900 -2.490378 5.010472 20 1 0 2.252002 -3.967157 6.639369 21 7 0 2.490898 -3.887007 9.292695 22 8 0 2.734491 -3.731829 10.488889 23 8 0 1.724262 -4.747057 8.860705 24 1 0 4.205462 -1.925554 9.856850 25 1 0 5.344965 -0.451495 8.230373 26 1 0 6.140082 -0.185588 5.935817 27 1 0 5.612798 0.558840 3.848976 28 1 0 2.211752 0.032983 5.305967 29 1 0 0.159713 0.036504 3.952445 30 1 0 -1.046271 -0.004349 -0.295255 31 1 0 0.486651 0.895902 -0.393614 32 1 0 0.494132 -0.891765 -0.393614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427300 0.000000 3 C 2.395032 1.359238 0.000000 4 C 3.654860 2.339814 1.400819 0.000000 5 C 4.807379 3.616815 2.413929 1.380720 0.000000 6 C 5.073123 4.176951 2.820718 2.429281 1.406040 7 C 4.226071 3.682666 2.406294 2.766495 2.395808 8 C 2.836720 2.440146 1.395442 2.413915 2.784447 9 H 2.549421 2.735430 2.162462 3.403183 3.864870 10 H 4.870639 4.567032 3.382389 3.850792 3.382842 11 C 6.500997 5.643031 4.286029 3.792785 2.532991 12 C 7.605965 6.631366 5.303809 4.561759 3.199465 13 C 7.968472 6.854495 5.630733 4.661079 3.385327 14 C 9.230761 8.047129 6.863801 5.770508 4.516908 15 C 9.885815 8.640341 7.571103 6.393423 5.295476 16 C 9.406228 8.168537 7.216251 6.069304 5.167497 17 C 8.200111 7.026752 6.088103 5.060650 4.251851 18 C 7.407326 6.291662 5.191390 4.253070 3.236933 19 H 6.530664 5.512156 4.420110 3.689903 2.827712 20 H 8.055499 6.926435 6.138563 5.205143 4.646160 21 N 10.376299 9.120189 8.298899 7.133417 6.390379 22 O 11.463891 10.174300 9.331487 8.109867 7.304840 23 O 10.199006 8.986831 8.297524 7.210719 6.660175 24 H 10.888120 9.615143 8.562530 7.343304 6.251859 25 H 9.824028 8.663388 7.436919 6.370061 5.056505 26 H 8.542188 7.619828 6.276316 5.583729 4.216809 27 H 6.828647 6.138429 4.793473 4.529998 3.390406 28 H 5.748584 4.465086 3.386630 2.125733 1.082058 29 H 3.955839 2.530454 2.143269 1.083010 2.147798 30 H 1.087142 2.015415 3.262431 4.354314 5.619616 31 H 1.092886 2.086910 2.720690 4.020812 5.039658 32 H 1.092860 2.086897 2.717393 4.023636 5.037509 6 7 8 9 10 6 C 0.000000 7 C 1.399282 0.000000 8 C 2.441244 1.390704 0.000000 9 H 3.409064 2.139053 1.080635 0.000000 10 H 2.148279 1.084438 2.135032 2.441277 0.000000 11 C 1.466672 2.468373 3.763919 4.607383 2.659070 12 C 2.565769 3.729790 4.962093 5.851958 3.934302 13 C 3.282617 4.559988 5.586481 6.554268 4.973932 14 C 4.559871 5.885836 6.910091 7.901277 6.285376 15 C 5.578465 6.901815 7.790503 8.801722 7.393260 16 C 5.602924 6.836412 7.552810 8.543158 7.416869 17 C 4.659705 5.768721 6.397210 7.346718 6.376100 18 C 3.383426 4.515123 5.300885 6.251568 5.061394 19 H 2.848573 3.757415 4.448838 5.341157 4.316181 20 H 5.144937 6.099148 6.540904 7.432217 6.748814 21 N 6.953575 8.153470 8.758758 9.738954 8.776463 22 O 7.856329 9.119567 9.788632 10.792759 9.718024 23 O 7.298027 8.383789 8.835680 9.767825 9.050300 24 H 6.558047 7.903729 8.807774 9.828973 8.379265 25 H 4.966725 6.277652 7.393600 8.365398 6.578267 26 H 3.475401 4.508145 5.820535 6.641772 4.510751 27 H 2.146683 2.649159 4.017813 4.685609 2.435749 28 H 2.158980 3.383221 3.866073 4.946490 4.287321 29 H 3.413686 3.849181 3.388141 4.292119 4.933309 30 H 6.041264 5.279956 3.897327 3.630157 5.954544 31 H 5.132256 4.156269 2.827530 2.346097 4.666221 32 H 5.122621 4.156035 2.824750 2.348814 4.671712 11 12 13 14 15 11 C 0.000000 12 C 1.347148 0.000000 13 C 2.560344 1.467391 0.000000 14 C 3.727798 2.471918 1.405809 0.000000 15 C 4.949661 3.756373 2.433683 1.383640 0.000000 16 C 5.266351 4.254162 2.788489 2.388325 1.390875 17 C 4.550283 3.789413 2.428872 2.782314 2.426864 18 C 3.185411 2.527041 1.405820 2.410145 2.789699 19 H 2.973475 2.759955 2.156972 3.394285 3.870582 20 H 5.262169 4.672560 3.412446 3.862257 3.399159 21 N 6.708552 5.713087 4.247551 3.722647 2.459892 22 O 7.480880 6.378805 4.950861 4.107504 2.725329 23 O 7.249505 6.396353 4.948447 4.698383 3.561563 24 H 5.860840 4.623517 3.417205 2.152253 1.080164 25 H 3.931153 2.662803 2.154011 1.083363 2.133540 26 H 2.064234 1.086442 2.145851 2.649822 4.006735 27 H 1.087266 2.057272 3.467978 4.502728 5.805311 28 H 2.772206 2.995628 2.853207 3.759840 4.443380 29 H 4.677268 5.274597 5.144400 6.097843 6.534745 30 H 7.490357 8.550137 8.817235 10.038637 10.607354 31 H 6.493136 7.697211 8.239873 9.499416 10.274647 32 H 6.493955 7.583809 7.941484 9.265138 9.911887 16 17 18 19 20 16 C 0.000000 17 C 1.392801 0.000000 18 C 2.393042 1.382457 0.000000 19 H 3.370449 2.129152 1.081110 0.000000 20 H 2.145099 1.080231 2.149293 2.465645 0.000000 21 N 1.459072 2.461684 3.725693 4.588806 2.665265 22 O 2.311227 3.563634 4.703217 5.652916 3.886771 23 O 2.310921 2.726199 4.107427 4.755884 2.412693 24 H 2.144854 3.400497 3.869738 4.950547 4.282095 25 H 3.369726 3.865613 3.393631 4.293435 4.945462 26 H 4.758099 4.522670 3.381390 3.722004 5.469224 27 H 6.236540 5.570405 4.200985 3.960602 6.290142 28 H 4.396087 3.689222 2.830331 2.791299 4.216717 29 H 6.120521 5.203323 4.646826 4.218652 5.256095 30 H 10.057719 8.866434 8.186902 7.335938 8.641265 31 H 9.927534 8.762979 7.848284 6.998045 8.730901 32 H 9.367098 8.085070 7.290697 6.325998 7.874705 21 22 23 24 25 21 N 0.000000 22 O 1.230568 0.000000 23 O 1.230461 2.168464 0.000000 24 H 2.665576 2.413682 3.887100 0.000000 25 H 4.590965 4.761939 5.653199 2.473205 0.000000 26 H 6.187542 6.701070 6.990096 4.705819 2.442929 27 H 7.690637 8.413260 8.269866 6.651869 4.504348 28 H 5.598057 6.427266 5.976838 5.340532 4.313222 29 H 7.024716 7.972134 7.030028 7.421574 6.739855 30 H 10.932309 12.020234 10.677112 11.590382 10.664622 31 H 10.987165 12.037340 10.909495 11.263310 9.989586 32 H 10.333593 11.467957 10.100441 10.950557 9.904421 26 27 28 29 30 26 H 0.000000 27 H 2.277523 0.000000 28 H 3.984503 3.737173 0.000000 29 H 6.304594 5.479021 2.458231 0.000000 30 H 9.513295 7.863525 6.479953 4.415769 0.000000 31 H 8.555267 6.662623 6.017127 4.442260 1.780443 32 H 8.511001 6.804746 6.024168 4.456652 1.780456 31 32 31 H 0.000000 32 H 1.787682 0.000000 Stoichiometry C15H13NO3 Framework group C1[X(C15H13NO3)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.853695 -1.831696 -0.181101 2 8 0 -4.580395 -1.834025 0.463792 3 6 0 -3.755253 -0.770719 0.273924 4 6 0 -2.524326 -0.824026 0.940461 5 6 0 -1.611541 0.203168 0.805990 6 6 0 -1.887254 1.325695 0.005450 7 6 0 -3.137533 1.375912 -0.620866 8 6 0 -4.061801 0.342795 -0.509258 9 1 0 -5.009328 0.421775 -1.022801 10 1 0 -3.394370 2.241778 -1.221129 11 6 0 -0.975660 2.465511 -0.139262 12 6 0 0.369124 2.541261 -0.114261 13 6 0 1.390001 1.487492 -0.089385 14 6 0 2.621518 1.755387 0.533428 15 6 0 3.641567 0.820673 0.549844 16 6 0 3.442470 -0.400108 -0.086228 17 6 0 2.247282 -0.689934 -0.740002 18 6 0 1.233355 0.249818 -0.737424 19 1 0 0.312239 0.030666 -1.259263 20 1 0 2.128651 -1.636635 -1.246543 21 7 0 4.512784 -1.391716 -0.080540 22 8 0 5.567816 -1.106179 0.484857 23 8 0 4.314867 -2.464506 -0.649737 24 1 0 4.581549 1.025444 1.041024 25 1 0 2.773260 2.712539 1.017691 26 1 0 0.783502 3.545467 -0.129042 27 1 0 -1.486217 3.416943 -0.266763 28 1 0 -0.677000 0.145388 1.348340 29 1 0 -2.309413 -1.679264 1.569182 30 1 0 -6.331282 -2.765463 0.105024 31 1 0 -6.464498 -0.990765 0.156768 32 1 0 -5.744422 -1.795543 -1.267883 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7651538 0.1564637 0.1351847 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1273.7878824073 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 591 RedAO= T EigKep= 1.06D-06 NBF= 591 NBsUse= 590 1.00D-06 EigRej= 6.72D-07 NBFU= 590 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18975675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 100. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2351 1848. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2373 2351. Error on total polarization charges = 0.01659 SCF Done: E(RB3LYP) = -859.993493556 A.U. after 15 cycles NFock= 15 Conv=0.77D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16753 -19.16649 -19.16640 -14.56100 -10.24678 Alpha occ. eigenvalues -- -10.24049 -10.22733 -10.21351 -10.20421 -10.20342 Alpha occ. eigenvalues -- -10.19653 -10.19573 -10.19431 -10.19038 -10.18879 Alpha occ. eigenvalues -- -10.18748 -10.18582 -10.18258 -10.18015 -1.23989 Alpha occ. eigenvalues -- -1.08057 -1.06533 -0.90065 -0.87421 -0.83522 Alpha occ. eigenvalues -- -0.79867 -0.77842 -0.76729 -0.75641 -0.72123 Alpha occ. eigenvalues -- -0.69528 -0.64123 -0.62760 -0.62545 -0.60292 Alpha occ. eigenvalues -- -0.57656 -0.56840 -0.54621 -0.54607 -0.53182 Alpha occ. eigenvalues -- -0.51182 -0.50665 -0.48791 -0.47945 -0.46967 Alpha occ. eigenvalues -- -0.46239 -0.45317 -0.44817 -0.44242 -0.43528 Alpha occ. eigenvalues -- -0.42304 -0.40243 -0.39961 -0.39407 -0.37445 Alpha occ. eigenvalues -- -0.37025 -0.36065 -0.34691 -0.34054 -0.32934 Alpha occ. eigenvalues -- -0.32864 -0.31591 -0.30817 -0.28454 -0.27311 Alpha occ. eigenvalues -- -0.26700 -0.22153 Alpha virt. eigenvalues -- -0.11064 -0.05388 -0.03874 -0.02286 -0.00496 Alpha virt. eigenvalues -- -0.00316 0.00750 0.01179 0.02183 0.02378 Alpha virt. eigenvalues -- 0.02687 0.03102 0.03701 0.04079 0.04524 Alpha virt. eigenvalues -- 0.04944 0.04991 0.05377 0.06342 0.06748 Alpha virt. eigenvalues -- 0.07121 0.08010 0.08130 0.08813 0.09010 Alpha virt. eigenvalues -- 0.09792 0.10055 0.10589 0.11033 0.11136 Alpha virt. eigenvalues -- 0.11760 0.12389 0.12913 0.13161 0.13298 Alpha virt. eigenvalues -- 0.13688 0.13772 0.14023 0.14514 0.14582 Alpha virt. eigenvalues -- 0.15111 0.15413 0.15621 0.16304 0.16509 Alpha virt. eigenvalues -- 0.16660 0.17097 0.17484 0.18007 0.18297 Alpha virt. eigenvalues -- 0.18521 0.18956 0.19397 0.19474 0.19864 Alpha virt. eigenvalues -- 0.20102 0.20388 0.20707 0.20791 0.21000 Alpha virt. eigenvalues -- 0.21189 0.21647 0.21771 0.22054 0.22413 Alpha virt. eigenvalues -- 0.22937 0.23340 0.23513 0.23745 0.24073 Alpha virt. eigenvalues -- 0.24550 0.24659 0.25137 0.25810 0.26091 Alpha virt. eigenvalues -- 0.26220 0.26783 0.27013 0.27260 0.27699 Alpha virt. eigenvalues -- 0.28104 0.28191 0.28608 0.28796 0.29006 Alpha virt. eigenvalues -- 0.29518 0.29885 0.30385 0.30705 0.30858 Alpha virt. eigenvalues -- 0.30937 0.31965 0.32070 0.32541 0.32660 Alpha virt. eigenvalues -- 0.33344 0.33806 0.34325 0.34558 0.35438 Alpha virt. eigenvalues -- 0.35974 0.36689 0.37542 0.38728 0.39012 Alpha virt. eigenvalues -- 0.39699 0.40712 0.41501 0.42670 0.43063 Alpha virt. eigenvalues -- 0.43413 0.45029 0.45110 0.46629 0.48284 Alpha virt. eigenvalues -- 0.48529 0.49189 0.50392 0.50419 0.51046 Alpha virt. eigenvalues -- 0.51881 0.51960 0.52406 0.52617 0.53837 Alpha virt. eigenvalues -- 0.53940 0.54154 0.54571 0.55417 0.55782 Alpha virt. eigenvalues -- 0.56618 0.57176 0.57324 0.58393 0.59157 Alpha virt. eigenvalues -- 0.59602 0.59913 0.60845 0.61380 0.61750 Alpha virt. eigenvalues -- 0.62092 0.62410 0.62919 0.63567 0.64002 Alpha virt. eigenvalues -- 0.64418 0.64864 0.66047 0.66141 0.66433 Alpha virt. eigenvalues -- 0.67133 0.67286 0.67740 0.68307 0.68680 Alpha virt. eigenvalues -- 0.69215 0.69617 0.70054 0.70440 0.71119 Alpha virt. eigenvalues -- 0.71523 0.72206 0.72957 0.74173 0.75224 Alpha virt. eigenvalues -- 0.75266 0.76178 0.77197 0.77935 0.78356 Alpha virt. eigenvalues -- 0.78670 0.79587 0.79940 0.80342 0.80745 Alpha virt. eigenvalues -- 0.81410 0.81915 0.82337 0.82658 0.82851 Alpha virt. eigenvalues -- 0.83394 0.84349 0.84927 0.84978 0.85533 Alpha virt. eigenvalues -- 0.85706 0.86031 0.86712 0.88012 0.88167 Alpha virt. eigenvalues -- 0.88940 0.89703 0.90380 0.91688 0.91933 Alpha virt. eigenvalues -- 0.92642 0.94867 0.95191 0.95381 0.97647 Alpha virt. eigenvalues -- 0.99066 1.00880 1.01915 1.02571 1.02925 Alpha virt. eigenvalues -- 1.04082 1.04425 1.05458 1.06396 1.07445 Alpha virt. eigenvalues -- 1.07928 1.09383 1.10773 1.11248 1.11985 Alpha virt. eigenvalues -- 1.12561 1.13008 1.13559 1.14764 1.15464 Alpha virt. eigenvalues -- 1.16131 1.16735 1.16926 1.17211 1.18316 Alpha virt. eigenvalues -- 1.19648 1.20819 1.21307 1.22597 1.23658 Alpha virt. eigenvalues -- 1.24007 1.24643 1.25455 1.27659 1.27898 Alpha virt. eigenvalues -- 1.28575 1.29123 1.30035 1.30874 1.31366 Alpha virt. eigenvalues -- 1.32575 1.32929 1.33535 1.34920 1.35448 Alpha virt. eigenvalues -- 1.35827 1.36128 1.36967 1.37974 1.39541 Alpha virt. eigenvalues -- 1.40310 1.41366 1.42222 1.43338 1.44613 Alpha virt. eigenvalues -- 1.48054 1.49443 1.50593 1.51311 1.51623 Alpha virt. eigenvalues -- 1.52001 1.52628 1.53975 1.55748 1.57702 Alpha virt. eigenvalues -- 1.59803 1.60000 1.61183 1.62713 1.63862 Alpha virt. eigenvalues -- 1.64235 1.65351 1.66812 1.67581 1.67829 Alpha virt. eigenvalues -- 1.69839 1.72266 1.73234 1.73884 1.75470 Alpha virt. eigenvalues -- 1.75813 1.76588 1.77618 1.79596 1.80065 Alpha virt. eigenvalues -- 1.80904 1.82032 1.83491 1.84214 1.84890 Alpha virt. eigenvalues -- 1.85388 1.88067 1.88613 1.89315 1.90605 Alpha virt. eigenvalues -- 1.92995 1.94312 1.96787 1.97626 2.00146 Alpha virt. eigenvalues -- 2.02429 2.04709 2.05342 2.09126 2.14797 Alpha virt. eigenvalues -- 2.16571 2.17239 2.19351 2.20381 2.22546 Alpha virt. eigenvalues -- 2.24035 2.24720 2.26427 2.28020 2.31834 Alpha virt. eigenvalues -- 2.32803 2.36005 2.37146 2.38958 2.39176 Alpha virt. eigenvalues -- 2.40268 2.45059 2.49339 2.52079 2.52503 Alpha virt. eigenvalues -- 2.54444 2.57200 2.58850 2.59698 2.61879 Alpha virt. eigenvalues -- 2.63343 2.63524 2.65274 2.65810 2.67632 Alpha virt. eigenvalues -- 2.67995 2.70860 2.72012 2.72631 2.75951 Alpha virt. eigenvalues -- 2.76910 2.77840 2.78709 2.78947 2.80947 Alpha virt. eigenvalues -- 2.81429 2.82517 2.83142 2.83834 2.84291 Alpha virt. eigenvalues -- 2.85179 2.86496 2.87160 2.88423 2.89817 Alpha virt. eigenvalues -- 2.92497 2.94318 2.96325 2.97941 3.00041 Alpha virt. eigenvalues -- 3.03208 3.04286 3.04752 3.07028 3.07186 Alpha virt. eigenvalues -- 3.09573 3.09935 3.10249 3.11076 3.11817 Alpha virt. eigenvalues -- 3.13505 3.13872 3.16490 3.18051 3.18297 Alpha virt. eigenvalues -- 3.18769 3.21282 3.22855 3.24073 3.25953 Alpha virt. eigenvalues -- 3.26053 3.26890 3.28843 3.29839 3.30637 Alpha virt. eigenvalues -- 3.32891 3.33816 3.34739 3.35200 3.36160 Alpha virt. eigenvalues -- 3.36526 3.37242 3.39051 3.41170 3.42480 Alpha virt. eigenvalues -- 3.43592 3.44803 3.45724 3.45795 3.46003 Alpha virt. eigenvalues -- 3.47478 3.48102 3.50212 3.50980 3.51596 Alpha virt. eigenvalues -- 3.53868 3.54281 3.56704 3.56868 3.57532 Alpha virt. eigenvalues -- 3.58006 3.58466 3.59205 3.60396 3.60871 Alpha virt. eigenvalues -- 3.61861 3.62137 3.62826 3.63550 3.63878 Alpha virt. eigenvalues -- 3.65575 3.66419 3.67608 3.68890 3.70159 Alpha virt. eigenvalues -- 3.70736 3.72412 3.73082 3.75585 3.77036 Alpha virt. eigenvalues -- 3.78306 3.78599 3.80329 3.80549 3.80873 Alpha virt. eigenvalues -- 3.82488 3.84881 3.85223 3.86090 3.86937 Alpha virt. eigenvalues -- 3.88615 3.92032 3.93233 3.94304 3.95306 Alpha virt. eigenvalues -- 3.96297 3.97520 3.99973 4.00943 4.04271 Alpha virt. eigenvalues -- 4.05350 4.10029 4.10794 4.12065 4.13959 Alpha virt. eigenvalues -- 4.16530 4.17036 4.17699 4.23506 4.27325 Alpha virt. eigenvalues -- 4.32541 4.41629 4.46923 4.54165 4.55822 Alpha virt. eigenvalues -- 4.62442 4.65221 4.66759 4.75710 4.79855 Alpha virt. eigenvalues -- 4.81260 4.81740 4.83304 4.85088 5.00842 Alpha virt. eigenvalues -- 5.01704 5.03349 5.03979 5.04893 5.10604 Alpha virt. eigenvalues -- 5.13032 5.26076 5.28816 5.49067 5.49352 Alpha virt. eigenvalues -- 5.51547 5.89520 5.99158 6.32475 6.71832 Alpha virt. eigenvalues -- 6.73619 6.80767 6.83765 6.91436 6.95183 Alpha virt. eigenvalues -- 6.97526 7.02787 7.04238 7.07439 7.16072 Alpha virt. eigenvalues -- 7.25520 7.28896 7.43945 7.51059 23.67556 Alpha virt. eigenvalues -- 23.73067 23.87761 23.98985 24.00593 24.02912 Alpha virt. eigenvalues -- 24.04297 24.06560 24.07814 24.10565 24.13445 Alpha virt. eigenvalues -- 24.14704 24.16263 24.17798 24.25651 35.55366 Alpha virt. eigenvalues -- 49.94002 50.04195 50.05609 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882273 0.203639 -0.050185 0.120732 0.048389 -0.014682 2 O 0.203639 8.432935 0.509788 -0.684326 0.076521 -0.063512 3 C -0.050185 0.509788 6.960481 -1.376926 1.181512 -0.963080 4 C 0.120732 -0.684326 -1.376926 10.125396 -2.056701 0.530304 5 C 0.048389 0.076521 1.181512 -2.056701 9.033144 -0.948229 6 C -0.014682 -0.063512 -0.963080 0.530304 -0.948229 7.370207 7 C -0.037068 0.072966 0.439975 -1.607168 0.273896 0.772167 8 C -0.205921 0.038580 -0.086682 -0.431656 -0.643336 -0.088065 9 H -0.003673 -0.006859 -0.145702 0.010712 -0.016955 0.040296 10 H 0.000539 -0.000463 0.009904 -0.015739 0.025567 -0.067610 11 C -0.005740 -0.008408 -0.403560 0.625650 0.231697 0.195385 12 C -0.000581 -0.001319 -0.137326 0.256167 -0.769136 -0.522321 13 C -0.000558 -0.000115 -0.093936 0.163763 0.161560 -0.709186 14 C -0.000197 -0.000009 -0.028285 0.164867 -0.015295 -0.355025 15 C -0.000004 0.000014 -0.006314 -0.020026 -0.053068 -0.005119 16 C 0.000104 0.000170 -0.009297 0.073410 -0.015547 -0.133926 17 C 0.000589 0.001582 0.040779 -0.240978 0.133707 0.211796 18 C 0.000059 -0.001900 -0.045829 0.271344 -0.484451 -0.053827 19 H 0.000040 0.000025 0.002216 -0.014167 -0.012298 0.028471 20 H -0.000001 0.000000 -0.000187 0.001106 -0.000095 -0.002123 21 N 0.000000 -0.000000 0.000460 -0.000788 -0.000645 0.001053 22 O -0.000000 -0.000000 0.000021 -0.000159 -0.000131 0.000518 23 O -0.000000 -0.000000 -0.000165 -0.000772 0.000047 0.001212 24 H 0.000000 -0.000000 0.000009 0.000001 0.000105 0.000243 25 H -0.000000 0.000000 0.000020 -0.000229 -0.001859 0.003720 26 H -0.000002 0.000000 -0.000588 0.001465 -0.002807 0.017786 27 H 0.000010 -0.000006 -0.000080 -0.001334 -0.005144 -0.107488 28 H 0.000088 -0.000806 0.032813 -0.122554 0.515832 -0.072161 29 H -0.001880 0.007977 -0.096179 0.502926 -0.117818 0.031410 30 H 0.407098 -0.047116 0.020063 -0.000654 0.002243 -0.001301 31 H 0.413634 -0.030978 -0.045856 0.013577 -0.006382 0.002900 32 H 0.414582 -0.032302 -0.043264 0.000863 -0.002153 0.002036 7 8 9 10 11 12 1 C -0.037068 -0.205921 -0.003673 0.000539 -0.005740 -0.000581 2 O 0.072966 0.038580 -0.006859 -0.000463 -0.008408 -0.001319 3 C 0.439975 -0.086682 -0.145702 0.009904 -0.403560 -0.137326 4 C -1.607168 -0.431656 0.010712 -0.015739 0.625650 0.256167 5 C 0.273896 -0.643336 -0.016955 0.025567 0.231697 -0.769136 6 C 0.772167 -0.088065 0.040296 -0.067610 0.195385 -0.522321 7 C 8.210457 -0.371202 0.018085 0.433489 -0.986440 -0.115797 8 C -0.371202 7.060145 0.437323 -0.031071 0.346804 -0.207432 9 H 0.018085 0.437323 0.556615 -0.006329 0.009600 0.001425 10 H 0.433489 -0.031071 -0.006329 0.563673 -0.009730 -0.007499 11 C -0.986440 0.346804 0.009600 -0.009730 9.441444 -2.052689 12 C -0.115797 -0.207432 0.001425 -0.007499 -2.052689 11.860048 13 C -0.594732 0.129135 -0.000071 0.000057 -0.642803 -1.856743 14 C -0.070560 -0.034454 -0.000003 0.000037 0.058950 0.204623 15 C 0.011463 0.014501 -0.000006 -0.000043 -0.172308 -0.255753 16 C -0.077387 0.014798 0.000009 0.000030 -0.042607 -0.837306 17 C 0.088736 0.033960 0.000039 0.000246 0.098993 0.438037 18 C -0.213291 0.017002 0.000257 -0.001210 -0.758447 0.095520 19 H 0.008248 -0.001586 -0.000003 0.000018 0.019091 -0.031029 20 H -0.000286 0.000060 -0.000000 -0.000000 -0.000271 -0.001467 21 N 0.000551 -0.000030 -0.000000 0.000000 -0.001822 -0.009890 22 O 0.000056 -0.000017 0.000000 -0.000000 -0.000394 0.010725 23 O 0.000259 -0.000081 0.000000 -0.000000 -0.000490 0.013217 24 H 0.000028 -0.000004 0.000000 -0.000000 0.001256 0.004739 25 H 0.000467 -0.000100 -0.000000 0.000000 -0.008346 0.031474 26 H -0.001002 -0.000461 -0.000001 -0.000075 0.029163 0.388410 27 H -0.006113 0.019004 -0.000023 0.004933 0.404202 -0.007647 28 H 0.020219 -0.010251 0.000107 -0.000479 -0.037536 0.010139 29 H -0.010677 0.031197 -0.000347 0.000094 0.005879 -0.001102 30 H 0.000200 -0.009059 0.000268 -0.000002 -0.000126 -0.000002 31 H 0.016542 0.012785 -0.001466 0.000052 0.000191 0.000054 32 H 0.007458 0.028361 -0.001394 0.000038 -0.000021 -0.000074 13 14 15 16 17 18 1 C -0.000558 -0.000197 -0.000004 0.000104 0.000589 0.000059 2 O -0.000115 -0.000009 0.000014 0.000170 0.001582 -0.001900 3 C -0.093936 -0.028285 -0.006314 -0.009297 0.040779 -0.045829 4 C 0.163763 0.164867 -0.020026 0.073410 -0.240978 0.271344 5 C 0.161560 -0.015295 -0.053068 -0.015547 0.133707 -0.484451 6 C -0.709186 -0.355025 -0.005119 -0.133926 0.211796 -0.053827 7 C -0.594732 -0.070560 0.011463 -0.077387 0.088736 -0.213291 8 C 0.129135 -0.034454 0.014501 0.014798 0.033960 0.017002 9 H -0.000071 -0.000003 -0.000006 0.000009 0.000039 0.000257 10 H 0.000057 0.000037 -0.000043 0.000030 0.000246 -0.001210 11 C -0.642803 0.058950 -0.172308 -0.042607 0.098993 -0.758447 12 C -1.856743 0.204623 -0.255753 -0.837306 0.438037 0.095520 13 C 10.464389 -0.857861 0.681266 -1.714719 -0.025627 -0.282189 14 C -0.857861 11.689706 -1.833480 -0.229923 -2.610794 -0.166012 15 C 0.681266 -1.833480 10.672553 -0.556452 -1.061294 -1.858425 16 C -1.714719 -0.229923 -0.556452 10.666538 -0.713778 -0.104976 17 C -0.025627 -2.610794 -1.061294 -0.713778 11.058215 -1.729903 18 C -0.282189 -0.166012 -1.858425 -0.104976 -1.729903 11.604184 19 H -0.083758 0.027108 -0.010614 0.037786 -0.116287 0.492329 20 H 0.034874 -0.015177 0.009164 -0.110875 0.513721 -0.073430 21 N -0.037515 0.009506 -0.076878 0.081214 -0.068487 0.092056 22 O 0.054410 0.083002 0.270391 -0.509688 0.035906 0.003218 23 O 0.061671 0.011472 0.052615 -0.513386 0.273138 0.049868 24 H 0.026288 -0.048375 0.479910 -0.104477 0.003469 -0.009032 25 H -0.147847 0.480128 -0.048564 0.033645 0.000591 -0.001179 26 H -0.115102 0.007355 0.010011 0.001693 -0.004812 -0.006017 27 H 0.024301 -0.005244 0.000669 -0.000445 0.002685 0.003379 28 H 0.021648 0.005812 -0.001107 0.001502 -0.011959 -0.011302 29 H -0.001562 -0.000434 0.000105 0.000131 0.001728 -0.000092 30 H -0.000005 -0.000000 0.000000 0.000000 0.000003 -0.000002 31 H -0.000024 -0.000001 0.000000 0.000001 0.000030 -0.000012 32 H 0.000031 -0.000001 0.000000 -0.000005 -0.000092 0.000070 19 20 21 22 23 24 1 C 0.000040 -0.000001 0.000000 -0.000000 -0.000000 0.000000 2 O 0.000025 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 3 C 0.002216 -0.000187 0.000460 0.000021 -0.000165 0.000009 4 C -0.014167 0.001106 -0.000788 -0.000159 -0.000772 0.000001 5 C -0.012298 -0.000095 -0.000645 -0.000131 0.000047 0.000105 6 C 0.028471 -0.002123 0.001053 0.000518 0.001212 0.000243 7 C 0.008248 -0.000286 0.000551 0.000056 0.000259 0.000028 8 C -0.001586 0.000060 -0.000030 -0.000017 -0.000081 -0.000004 9 H -0.000003 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 H 0.000018 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 C 0.019091 -0.000271 -0.001822 -0.000394 -0.000490 0.001256 12 C -0.031029 -0.001467 -0.009890 0.010725 0.013217 0.004739 13 C -0.083758 0.034874 -0.037515 0.054410 0.061671 0.026288 14 C 0.027108 -0.015177 0.009506 0.083002 0.011472 -0.048375 15 C -0.010614 0.009164 -0.076878 0.270391 0.052615 0.479910 16 C 0.037786 -0.110875 0.081214 -0.509688 -0.513386 -0.104477 17 C -0.116287 0.513721 -0.068487 0.035906 0.273138 0.003469 18 C 0.492329 -0.073430 0.092056 0.003218 0.049868 -0.009032 19 H 0.531509 -0.004865 -0.000728 0.000046 0.000195 0.000084 20 H -0.004865 0.512053 -0.009801 0.000166 0.003277 -0.000294 21 N -0.000728 -0.009801 6.223657 0.426341 0.430060 -0.009320 22 O 0.000046 0.000166 0.426341 7.873913 -0.063881 0.002529 23 O 0.000195 0.003277 0.430060 -0.063881 7.868402 0.000053 24 H 0.000084 -0.000294 -0.009320 0.002529 0.000053 0.513865 25 H -0.000373 0.000078 -0.000564 0.000167 0.000047 -0.005394 26 H 0.000062 0.000025 -0.000027 0.000001 0.000000 -0.000019 27 H -0.000164 -0.000001 0.000002 -0.000000 0.000000 -0.000001 28 H -0.000427 0.000023 -0.000005 -0.000005 -0.000008 -0.000004 29 H 0.000030 -0.000001 0.000000 -0.000000 0.000000 -0.000000 30 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 31 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 32 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 25 26 27 28 29 30 1 C -0.000000 -0.000002 0.000010 0.000088 -0.001880 0.407098 2 O 0.000000 0.000000 -0.000006 -0.000806 0.007977 -0.047116 3 C 0.000020 -0.000588 -0.000080 0.032813 -0.096179 0.020063 4 C -0.000229 0.001465 -0.001334 -0.122554 0.502926 -0.000654 5 C -0.001859 -0.002807 -0.005144 0.515832 -0.117818 0.002243 6 C 0.003720 0.017786 -0.107488 -0.072161 0.031410 -0.001301 7 C 0.000467 -0.001002 -0.006113 0.020219 -0.010677 0.000200 8 C -0.000100 -0.000461 0.019004 -0.010251 0.031197 -0.009059 9 H -0.000000 -0.000001 -0.000023 0.000107 -0.000347 0.000268 10 H 0.000000 -0.000075 0.004933 -0.000479 0.000094 -0.000002 11 C -0.008346 0.029163 0.404202 -0.037536 0.005879 -0.000126 12 C 0.031474 0.388410 -0.007647 0.010139 -0.001102 -0.000002 13 C -0.147847 -0.115102 0.024301 0.021648 -0.001562 -0.000005 14 C 0.480128 0.007355 -0.005244 0.005812 -0.000434 -0.000000 15 C -0.048564 0.010011 0.000669 -0.001107 0.000105 0.000000 16 C 0.033645 0.001693 -0.000445 0.001502 0.000131 0.000000 17 C 0.000591 -0.004812 0.002685 -0.011959 0.001728 0.000003 18 C -0.001179 -0.006017 0.003379 -0.011302 -0.000092 -0.000002 19 H -0.000373 0.000062 -0.000164 -0.000427 0.000030 -0.000000 20 H 0.000078 0.000025 -0.000001 0.000023 -0.000001 0.000000 21 N -0.000564 -0.000027 0.000002 -0.000005 0.000000 0.000000 22 O 0.000167 0.000001 -0.000000 -0.000005 -0.000000 0.000000 23 O 0.000047 0.000000 0.000000 -0.000008 0.000000 -0.000000 24 H -0.005394 -0.000019 -0.000001 -0.000004 -0.000000 -0.000000 25 H 0.547482 0.004665 -0.000066 0.000011 -0.000000 0.000000 26 H 0.004665 0.574319 -0.013214 -0.000192 -0.000002 -0.000000 27 H -0.000066 -0.013214 0.579299 0.000086 0.000024 0.000000 28 H 0.000011 -0.000192 0.000086 0.548754 -0.005791 -0.000001 29 H -0.000000 -0.000002 0.000024 -0.005791 0.548088 -0.000045 30 H 0.000000 -0.000000 0.000000 -0.000001 -0.000045 0.531936 31 H 0.000000 -0.000000 0.000001 -0.000001 0.000096 -0.025765 32 H 0.000000 -0.000000 -0.000001 -0.000002 0.000080 -0.025514 31 32 1 C 0.413634 0.414582 2 O -0.030978 -0.032302 3 C -0.045856 -0.043264 4 C 0.013577 0.000863 5 C -0.006382 -0.002153 6 C 0.002900 0.002036 7 C 0.016542 0.007458 8 C 0.012785 0.028361 9 H -0.001466 -0.001394 10 H 0.000052 0.000038 11 C 0.000191 -0.000021 12 C 0.000054 -0.000074 13 C -0.000024 0.000031 14 C -0.000001 -0.000001 15 C 0.000000 0.000000 16 C 0.000001 -0.000005 17 C 0.000030 -0.000092 18 C -0.000012 0.000070 19 H 0.000000 -0.000000 20 H -0.000000 0.000000 21 N -0.000000 0.000000 22 O -0.000000 0.000000 23 O 0.000000 -0.000000 24 H -0.000000 0.000000 25 H 0.000000 0.000000 26 H -0.000000 -0.000000 27 H 0.000001 -0.000001 28 H -0.000001 -0.000002 29 H 0.000096 0.000080 30 H -0.025765 -0.025514 31 H 0.550763 -0.045975 32 H -0.045975 0.551951 Mulliken charges: 1 1 C -0.171285 2 O -0.466075 3 C 0.335400 4 C -0.288105 5 C -0.532171 6 C 0.898149 7 C -0.283537 8 C -0.062248 9 H 0.108096 10 H 0.101573 11 C -0.336564 12 C -0.499464 13 C 1.340958 14 C -0.471439 15 C -0.243211 16 C 0.763762 17 C -0.353938 18 C -0.827757 19 H 0.129041 20 H 0.144325 21 N -0.048397 22 O -0.187133 23 O -0.186750 24 H 0.144340 25 H 0.112025 26 H 0.109364 27 H 0.108378 28 H 0.117558 29 H 0.106163 30 H 0.147781 31 H 0.145834 32 H 0.145327 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267657 2 O -0.466075 3 C 0.335400 4 C -0.181943 5 C -0.414613 6 C 0.898149 7 C -0.181964 8 C 0.045849 11 C -0.228186 12 C -0.390101 13 C 1.340958 14 C -0.359414 15 C -0.098871 16 C 0.763762 17 C -0.209613 18 C -0.698715 21 N -0.048397 22 O -0.187133 23 O -0.186750 Electronic spatial extent (au): = 7533.1326 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.8122 Y= 4.1838 Z= -0.7956 Tot= 8.8976 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.3802 YY= -110.2237 ZZ= -111.4355 XY= 20.5478 XZ= 8.5555 YZ= 0.0759 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7004 YY= 3.4561 ZZ= 2.2443 XY= 20.5478 XZ= 8.5555 YZ= 0.0759 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -350.1840 YYY= 21.0841 ZZZ= 0.4546 XYY= -35.2127 XXY= 59.7052 XXZ= -31.4266 XZZ= 7.1868 YZZ= -12.6990 YYZ= 2.7211 XYZ= 2.9521 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8089.9285 YYYY= -1592.2149 ZZZZ= -344.6811 XXXY= 701.4454 XXXZ= 142.2131 YYYX= 106.9901 YYYZ= -11.8899 ZZZX= 6.3182 ZZZY= 2.9537 XXYY= -1681.7371 XXZZ= -1393.7390 YYZZ= -333.9560 XXYZ= 21.6883 YYXZ= 59.3484 ZZXY= -2.3147 N-N= 1.273787882407D+03 E-N=-4.552167700576D+03 KE= 8.565638330985D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018160 0.000003394 0.000080122 2 8 -0.000010571 -0.000004467 -0.000045920 3 6 0.000047602 0.000001299 0.000039156 4 6 -0.000020511 0.000008043 0.000024296 5 6 0.000012138 0.000007954 0.000090237 6 6 -0.000063427 -0.000039352 -0.000067379 7 6 0.000068605 -0.000024469 -0.000007039 8 6 -0.000039986 0.000000433 -0.000084671 9 1 0.000002363 -0.000005518 0.000001681 10 1 -0.000015418 0.000005217 -0.000012962 11 6 0.000071320 0.000046777 0.000061617 12 6 0.000048899 -0.000003557 -0.000050646 13 6 -0.000072641 -0.000042923 0.000072751 14 6 0.000067315 0.000038465 0.000041854 15 6 -0.000083817 -0.000001395 0.000130207 16 6 -0.000066342 0.000533708 -0.000298026 17 6 -0.000128673 -0.000088916 0.000041473 18 6 -0.000021818 -0.000033075 -0.000045002 19 1 -0.000013526 -0.000031233 0.000012531 20 1 -0.000009380 0.000010289 -0.000051722 21 7 0.001051616 -0.001133301 0.000035022 22 8 -0.000436182 0.000316306 -0.000063402 23 8 -0.000354934 0.000430252 0.000103692 24 1 0.000036948 0.000049419 0.000005152 25 1 -0.000011259 -0.000028526 0.000016698 26 1 -0.000014982 -0.000010371 0.000011703 27 1 -0.000009861 0.000007562 0.000012854 28 1 0.000006512 -0.000008665 0.000022585 29 1 -0.000016544 -0.000000953 0.000026125 30 1 0.000001999 0.000001285 -0.000044435 31 1 -0.000004283 -0.000026156 -0.000030050 32 1 -0.000003000 0.000022473 -0.000028502 ------------------------------------------------------------------- Cartesian Forces: Max 0.001133301 RMS 0.000192006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000569363 RMS 0.000099389 Search for a local minimum. Step number 1 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00910 0.00911 0.01197 0.01207 0.01331 Eigenvalues --- 0.01758 0.01797 0.01834 0.02007 0.02007 Eigenvalues --- 0.02055 0.02066 0.02124 0.02142 0.02146 Eigenvalues --- 0.02154 0.02170 0.02178 0.02183 0.02199 Eigenvalues --- 0.02220 0.02222 0.02231 0.02245 0.02261 Eigenvalues --- 0.02265 0.02788 0.10063 0.10657 0.15996 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21997 0.21998 0.22000 Eigenvalues --- 0.22001 0.22951 0.22962 0.23987 0.23990 Eigenvalues --- 0.24922 0.24943 0.24998 0.24998 0.25000 Eigenvalues --- 0.25000 0.25000 0.34481 0.34484 0.35130 Eigenvalues --- 0.35145 0.35227 0.35463 0.35591 0.35633 Eigenvalues --- 0.35747 0.35861 0.35918 0.35966 0.35974 Eigenvalues --- 0.36054 0.36142 0.37081 0.41380 0.41707 Eigenvalues --- 0.41741 0.42253 0.42489 0.45497 0.45618 Eigenvalues --- 0.45712 0.46096 0.46601 0.47451 0.48397 Eigenvalues --- 0.48555 0.53102 0.55633 0.90850 0.90894 RFO step: Lambda=-1.34334964D-04 EMin= 9.10372267D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01233939 RMS(Int)= 0.00053736 Iteration 2 RMS(Cart)= 0.00048357 RMS(Int)= 0.00031158 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00031158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69721 0.00002 0.00000 0.00006 0.00006 2.69727 R2 2.05440 0.00001 0.00000 0.00003 0.00003 2.05443 R3 2.06526 -0.00001 0.00000 -0.00003 -0.00003 2.06522 R4 2.06521 -0.00001 0.00000 -0.00003 -0.00003 2.06518 R5 2.56859 0.00006 0.00000 0.00011 0.00011 2.56870 R6 2.64716 0.00009 0.00000 0.00019 0.00019 2.64736 R7 2.63700 0.00002 0.00000 0.00005 0.00005 2.63705 R8 2.60918 0.00004 0.00000 0.00008 0.00008 2.60926 R9 2.04659 0.00003 0.00000 0.00007 0.00007 2.04667 R10 2.65703 0.00004 0.00000 0.00008 0.00008 2.65711 R11 2.04479 0.00002 0.00000 0.00006 0.00006 2.04485 R12 2.64426 0.00005 0.00000 0.00010 0.00010 2.64436 R13 2.77161 0.00006 0.00000 0.00017 0.00017 2.77178 R14 2.62805 0.00005 0.00000 0.00009 0.00009 2.62814 R15 2.04929 -0.00001 0.00000 -0.00002 -0.00002 2.04927 R16 2.04210 -0.00000 0.00000 -0.00001 -0.00001 2.04210 R17 2.54574 -0.00004 0.00000 -0.00007 -0.00007 2.54567 R18 2.05464 -0.00001 0.00000 -0.00003 -0.00003 2.05461 R19 2.77297 0.00002 0.00000 0.00004 0.00004 2.77301 R20 2.05308 -0.00001 0.00000 -0.00003 -0.00003 2.05304 R21 2.65659 0.00004 0.00000 0.00009 0.00009 2.65669 R22 2.65661 0.00007 0.00000 0.00016 0.00016 2.65677 R23 2.61470 -0.00007 0.00000 -0.00014 -0.00014 2.61457 R24 2.04726 -0.00002 0.00000 -0.00006 -0.00006 2.04720 R25 2.62837 0.00001 0.00000 0.00001 0.00001 2.62839 R26 2.04121 0.00002 0.00000 0.00004 0.00004 2.04126 R27 2.63201 -0.00002 0.00000 -0.00004 -0.00004 2.63197 R28 2.75725 0.00016 0.00000 0.00044 0.00044 2.75769 R29 2.61247 -0.00007 0.00000 -0.00014 -0.00014 2.61232 R30 2.04134 0.00001 0.00000 0.00004 0.00004 2.04138 R31 2.04300 -0.00001 0.00000 -0.00002 -0.00002 2.04299 R32 2.32544 -0.00011 0.00000 -0.00012 -0.00012 2.32532 R33 2.32523 -0.00011 0.00000 -0.00013 -0.00013 2.32511 A1 1.84584 0.00006 0.00000 0.00037 0.00037 1.84621 A2 1.93924 0.00003 0.00000 0.00019 0.00019 1.93943 A3 1.93924 0.00003 0.00000 0.00018 0.00018 1.93942 A4 1.91135 -0.00004 0.00000 -0.00020 -0.00020 1.91115 A5 1.91141 -0.00003 0.00000 -0.00019 -0.00019 1.91122 A6 1.91544 -0.00005 0.00000 -0.00034 -0.00034 1.91510 A7 2.06823 0.00002 0.00000 0.00008 0.00008 2.06831 A8 2.02328 0.00004 0.00000 0.00014 0.00014 2.02342 A9 2.17642 -0.00007 0.00000 -0.00027 -0.00027 2.17614 A10 2.08340 0.00003 0.00000 0.00014 0.00014 2.08354 A11 2.10164 -0.00001 0.00000 -0.00005 -0.00005 2.10159 A12 2.07219 0.00002 0.00000 0.00013 0.00013 2.07232 A13 2.10929 -0.00001 0.00000 -0.00007 -0.00007 2.10922 A14 2.11737 -0.00003 0.00000 -0.00013 -0.00013 2.11724 A15 2.07422 0.00002 0.00000 0.00011 0.00011 2.07433 A16 2.09135 0.00001 0.00000 0.00002 0.00002 2.09137 A17 2.04733 0.00005 0.00000 0.00020 0.00020 2.04753 A18 2.15885 -0.00010 0.00000 -0.00039 -0.00039 2.15846 A19 2.07522 0.00005 0.00000 0.00020 0.00020 2.07542 A20 2.13087 -0.00002 0.00000 -0.00009 -0.00009 2.13079 A21 2.08063 0.00003 0.00000 0.00016 0.00016 2.08078 A22 2.07164 -0.00001 0.00000 -0.00007 -0.00007 2.07157 A23 2.08499 -0.00002 0.00000 -0.00007 -0.00007 2.08491 A24 2.11490 0.00001 0.00000 0.00006 0.00006 2.11496 A25 2.08324 0.00001 0.00000 0.00002 0.00002 2.08326 A26 2.29470 -0.00012 0.00000 -0.00057 -0.00057 2.29414 A27 1.98205 0.00007 0.00000 0.00030 0.00030 1.98236 A28 2.00614 0.00006 0.00000 0.00027 0.00027 2.00641 A29 2.28421 -0.00010 0.00000 -0.00043 -0.00043 2.28378 A30 2.01802 0.00007 0.00000 0.00034 0.00034 2.01835 A31 1.98084 0.00003 0.00000 0.00010 0.00010 1.98094 A32 2.07159 -0.00004 0.00000 -0.00018 -0.00018 2.07140 A33 2.14945 -0.00005 0.00000 -0.00020 -0.00020 2.14925 A34 2.05964 0.00009 0.00000 0.00041 0.00041 2.06005 A35 2.12039 -0.00005 0.00000 -0.00021 -0.00021 2.12019 A36 2.08185 0.00005 0.00000 0.00028 0.00028 2.08213 A37 2.08092 -0.00000 0.00000 -0.00007 -0.00007 2.08085 A38 2.07371 -0.00009 0.00000 -0.00037 -0.00037 2.07333 A39 2.11633 -0.00002 0.00000 -0.00018 -0.00018 2.11615 A40 2.09314 0.00010 0.00000 0.00056 0.00056 2.09370 A41 2.11781 0.00019 0.00000 0.00076 0.00076 2.11857 A42 2.08256 -0.00009 0.00000 -0.00036 -0.00036 2.08220 A43 2.08276 -0.00010 0.00000 -0.00041 -0.00040 2.08235 A44 2.07949 -0.00010 0.00000 -0.00045 -0.00045 2.07904 A45 2.09060 0.00010 0.00000 0.00055 0.00055 2.09116 A46 2.11305 -0.00000 0.00000 -0.00011 -0.00011 2.11295 A47 2.11484 -0.00003 0.00000 -0.00013 -0.00013 2.11472 A48 2.08967 0.00005 0.00000 0.00028 0.00028 2.08995 A49 2.07852 -0.00002 0.00000 -0.00015 -0.00015 2.07836 A50 2.06350 0.00002 0.00000 0.00039 -0.00184 2.06167 A51 2.06319 0.00003 0.00000 0.00044 -0.00178 2.06141 A52 2.15645 -0.00004 0.00000 0.00017 -0.00206 2.15439 D1 3.13744 0.00000 0.00000 0.00000 0.00000 3.13744 D2 -1.07319 0.00001 0.00000 0.00009 0.00009 -1.07311 D3 1.06481 -0.00001 0.00000 -0.00009 -0.00009 1.06471 D4 3.13278 -0.00000 0.00000 -0.00009 -0.00009 3.13269 D5 0.00508 -0.00000 0.00000 -0.00017 -0.00017 0.00491 D6 3.13444 -0.00000 0.00000 -0.00005 -0.00005 3.13439 D7 -0.01855 0.00000 0.00000 0.00011 0.00011 -0.01844 D8 -0.02026 -0.00000 0.00000 0.00002 0.00002 -0.02024 D9 3.10993 0.00000 0.00000 0.00018 0.00018 3.11011 D10 3.13388 0.00000 0.00000 0.00004 0.00004 3.13392 D11 0.00356 -0.00000 0.00000 -0.00002 -0.00002 0.00355 D12 0.00663 -0.00000 0.00000 -0.00005 -0.00005 0.00659 D13 -3.12369 -0.00000 0.00000 -0.00010 -0.00010 -3.12379 D14 0.00219 0.00000 0.00000 0.00010 0.00010 0.00229 D15 3.11991 0.00001 0.00000 0.00027 0.00027 3.12018 D16 -3.12776 -0.00000 0.00000 -0.00006 -0.00006 -3.12782 D17 -0.01004 0.00000 0.00000 0.00010 0.00010 -0.00994 D18 0.02853 -0.00000 0.00000 -0.00019 -0.00019 0.02834 D19 3.10508 0.00000 0.00000 0.00011 0.00011 3.10519 D20 -3.08896 -0.00001 0.00000 -0.00036 -0.00036 -3.08931 D21 -0.01240 -0.00000 0.00000 -0.00006 -0.00006 -0.01247 D22 -0.04268 0.00000 0.00000 0.00016 0.00016 -0.04252 D23 3.10942 -0.00000 0.00000 -0.00002 -0.00002 3.10940 D24 -3.12247 0.00000 0.00000 -0.00009 -0.00009 -3.12256 D25 0.02964 -0.00000 0.00000 -0.00028 -0.00028 0.02936 D26 0.55794 0.00000 0.00000 0.00017 0.00017 0.55812 D27 -2.55629 -0.00000 0.00000 -0.00005 -0.00005 -2.55634 D28 -2.64967 0.00001 0.00000 0.00047 0.00047 -2.64919 D29 0.51928 0.00000 0.00000 0.00025 0.00025 0.51953 D30 0.02564 -0.00000 0.00000 -0.00005 -0.00005 0.02559 D31 -3.12701 0.00000 0.00000 0.00000 0.00000 -3.12701 D32 -3.12641 0.00000 0.00000 0.00013 0.00013 -3.12628 D33 0.00412 0.00000 0.00000 0.00019 0.00019 0.00431 D34 0.14231 -0.00003 0.00000 -0.00117 -0.00117 0.14114 D35 -3.01692 -0.00001 0.00000 -0.00040 -0.00040 -3.01732 D36 -3.02694 -0.00002 0.00000 -0.00094 -0.00094 -3.02788 D37 0.09702 -0.00001 0.00000 -0.00017 -0.00017 0.09685 D38 -2.63267 0.00001 0.00000 -0.00003 -0.00003 -2.63269 D39 0.58664 -0.00001 0.00000 -0.00047 -0.00047 0.58617 D40 0.52627 -0.00001 0.00000 -0.00079 -0.00079 0.52548 D41 -2.53761 -0.00002 0.00000 -0.00123 -0.00123 -2.53885 D42 -3.10187 -0.00000 0.00000 -0.00031 -0.00031 -3.10218 D43 0.04741 -0.00000 0.00000 -0.00033 -0.00033 0.04708 D44 -0.03396 0.00000 0.00000 0.00008 0.00008 -0.03388 D45 3.11532 -0.00000 0.00000 0.00007 0.00007 3.11539 D46 3.08809 0.00001 0.00000 0.00034 0.00034 3.08843 D47 -0.03455 0.00001 0.00000 0.00035 0.00035 -0.03420 D48 0.02371 -0.00000 0.00000 -0.00008 -0.00008 0.02363 D49 -3.09893 0.00000 0.00000 -0.00007 -0.00007 -3.09900 D50 0.01897 0.00001 0.00000 0.00049 0.00049 0.01946 D51 -3.12701 -0.00000 0.00000 -0.00014 -0.00014 -3.12716 D52 -3.13030 0.00001 0.00000 0.00050 0.00050 -3.12980 D53 0.00690 -0.00000 0.00000 -0.00013 -0.00013 0.00677 D54 0.00705 -0.00002 0.00000 -0.00110 -0.00110 0.00595 D55 3.13715 -0.00002 0.00000 -0.00078 -0.00078 3.13638 D56 -3.13021 -0.00001 0.00000 -0.00047 -0.00047 -3.13068 D57 -0.00011 -0.00000 0.00000 -0.00015 -0.00015 -0.00026 D58 -0.01693 0.00002 0.00000 0.00111 0.00111 -0.01582 D59 3.11545 0.00001 0.00000 0.00057 0.00057 3.11601 D60 3.13615 0.00002 0.00000 0.00078 0.00078 3.13693 D61 -0.01466 0.00001 0.00000 0.00025 0.00025 -0.01441 D62 -0.00858 0.00054 0.00000 0.05856 0.05844 0.04986 D63 -3.14120 -0.00057 0.00000 -0.06138 -0.06126 3.08072 D64 3.12176 0.00055 0.00000 0.05888 0.05876 -3.10266 D65 -0.01086 -0.00056 0.00000 -0.06106 -0.06094 -0.07180 D66 0.00102 -0.00001 0.00000 -0.00050 -0.00050 0.00052 D67 3.12379 -0.00001 0.00000 -0.00051 -0.00051 3.12328 D68 -3.13123 0.00000 0.00000 0.00004 0.00004 -3.13120 D69 -0.00847 0.00000 0.00000 0.00003 0.00003 -0.00844 Item Value Threshold Converged? Maximum Force 0.000569 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.069860 0.001800 NO RMS Displacement 0.012380 0.001200 NO Predicted change in Energy=-6.680651D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001794 -0.003895 0.004506 2 8 0 -0.000759 -0.006533 1.431835 3 6 0 1.194215 -0.003691 2.079693 4 6 0 1.132342 0.004723 3.479221 5 6 0 2.291044 -0.000368 4.230143 6 6 0 3.557511 -0.011276 3.619393 7 6 0 3.596276 0.018476 2.220911 8 6 0 2.439186 0.007325 1.449408 9 1 0 2.520666 0.017719 0.371902 10 1 0 4.556930 0.041536 1.718326 11 6 0 4.820157 0.027331 4.364796 12 6 0 5.156714 -0.460596 5.574493 13 6 0 4.420198 -1.332874 6.496436 14 6 0 4.661464 -1.213318 7.876267 15 6 0 4.033940 -2.037453 8.793479 16 6 0 3.164269 -3.018021 8.327955 17 6 0 2.922872 -3.186508 6.966640 18 6 0 3.548494 -2.347432 6.063575 19 1 0 3.374058 -2.489701 5.006167 20 1 0 2.260801 -3.971638 6.631708 21 7 0 2.501462 -3.897697 9.285259 22 8 0 2.697666 -3.702928 10.484305 23 8 0 1.687294 -4.713864 8.855291 24 1 0 4.212027 -1.933627 9.853814 25 1 0 5.348684 -0.454453 8.230467 26 1 0 6.142230 -0.181303 5.936530 27 1 0 5.612242 0.566535 3.851011 28 1 0 2.214085 0.026651 5.309155 29 1 0 0.160777 0.025931 3.957349 30 1 0 -1.048162 -0.011233 -0.290399 31 1 0 0.481572 0.894251 -0.387989 32 1 0 0.495107 -0.893135 -0.391288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427331 0.000000 3 C 2.395170 1.359298 0.000000 4 C 3.655131 2.340050 1.400920 0.000000 5 C 4.807611 3.617032 2.414017 1.380760 0.000000 6 C 5.073077 4.176927 2.820621 2.429269 1.406084 7 C 4.225997 3.682652 2.406310 2.766677 2.396038 8 C 2.836591 2.440047 1.395469 2.414123 2.784688 9 H 2.549167 2.735257 2.162517 3.403387 3.865110 10 H 4.870442 4.566937 3.382378 3.850962 3.383078 11 C 6.501101 5.643105 4.286036 3.792720 2.532846 12 C 7.605493 6.630785 5.303186 4.560948 3.198617 13 C 7.966514 6.852315 5.628615 4.658620 3.383039 14 C 9.228938 8.045083 6.861872 5.768218 4.514905 15 C 9.882740 8.636969 7.568034 6.389921 5.292584 16 C 9.401527 8.163512 7.211662 6.064316 5.163412 17 C 8.194755 7.020964 6.082831 5.054904 4.247248 18 C 7.403311 6.287290 5.187202 4.248448 3.232857 19 H 6.526271 5.507391 4.415451 3.684970 2.823457 20 H 8.048734 6.919205 6.132132 5.198369 4.641058 21 N 10.371131 9.114743 8.294116 7.128355 6.386521 22 O 11.436612 10.143571 9.304956 8.078868 7.279343 23 O 10.167262 8.950764 8.266654 7.174619 6.631256 24 H 10.885266 9.612023 8.559719 7.340102 6.249268 25 H 9.823291 8.662481 7.436048 6.368887 5.055487 26 H 8.542213 7.619654 6.276112 5.583184 4.216175 27 H 6.829231 6.138941 4.793922 4.530272 3.390498 28 H 5.748943 4.465450 3.386809 2.125865 1.082090 29 H 3.956297 2.530883 2.143470 1.083049 2.147823 30 H 1.087156 2.015729 3.262767 4.354870 5.620117 31 H 1.092869 2.087059 2.720959 4.021203 5.040007 32 H 1.092846 2.087037 2.717649 4.024060 5.037861 6 7 8 9 10 6 C 0.000000 7 C 1.399336 0.000000 8 C 2.441277 1.390754 0.000000 9 H 3.409118 2.139105 1.080632 0.000000 10 H 2.148414 1.084426 2.135024 2.441269 0.000000 11 C 1.466762 2.468645 3.764161 4.607705 2.659566 12 C 2.565492 3.729744 4.961878 5.851878 3.934704 13 C 3.281497 4.559069 5.585072 6.553032 4.973734 14 C 4.559012 5.885151 6.908908 7.900251 6.285366 15 C 5.577055 6.900511 7.788436 8.799812 7.392800 16 C 5.600509 6.833955 7.549362 8.539831 7.415361 17 C 4.657137 5.766051 6.393307 7.342984 6.374576 18 C 3.381084 4.512856 5.297733 6.248640 5.060168 19 H 2.845942 3.754728 4.445183 5.337775 4.314654 20 H 5.141981 6.095871 6.536069 7.427494 6.746784 21 N 6.951370 8.151076 8.755206 9.735439 8.775020 22 O 7.841851 9.107142 9.770473 10.776605 9.711861 23 O 7.281941 8.369842 8.814877 9.749373 9.043500 24 H 6.556815 7.902599 8.805924 9.827263 8.378925 25 H 4.966559 6.277688 7.393320 8.365266 6.578819 26 H 3.475457 4.508616 5.820857 6.642320 4.511770 27 H 2.146959 2.649852 4.018544 4.686495 2.436729 28 H 2.159057 3.383455 3.866353 4.946770 4.287563 29 H 3.413708 3.849405 3.388401 4.292385 4.933521 30 H 6.041415 5.279996 3.897290 3.629878 5.954395 31 H 5.132299 4.156286 2.827529 2.345985 4.666072 32 H 5.122652 4.155944 2.824612 2.348405 4.671455 11 12 13 14 15 11 C 0.000000 12 C 1.347111 0.000000 13 C 2.560080 1.467414 0.000000 14 C 3.727576 2.471847 1.405859 0.000000 15 C 4.949212 3.756191 2.433523 1.383568 0.000000 16 C 5.265241 4.253448 2.787748 2.388005 1.390883 17 C 4.549510 3.789291 2.428793 2.782733 2.427373 18 C 3.184725 2.526999 1.405904 2.410554 2.790004 19 H 2.972879 2.760095 2.157212 3.394709 3.870880 20 H 5.261268 4.672412 3.412385 3.862699 3.399757 21 N 6.707693 5.712601 4.247046 3.722466 2.459846 22 O 7.474502 6.376981 4.948472 4.105669 2.723661 23 O 7.242810 6.394591 4.946115 4.696594 3.560020 24 H 5.860418 4.623294 3.417049 2.152099 1.080188 25 H 3.931268 2.662910 2.154199 1.083330 2.133406 26 H 2.064401 1.086424 2.145927 2.649586 4.006537 27 H 1.087251 2.057400 3.467996 4.502726 5.805151 28 H 2.771899 2.994475 2.850417 3.757294 4.439923 29 H 4.677161 5.273637 5.141593 6.095067 6.530475 30 H 7.490627 8.549817 8.815374 10.036896 10.604253 31 H 6.493368 7.696996 8.238213 9.497962 10.271979 32 H 6.494124 7.583417 7.939802 9.263559 9.909226 16 17 18 19 20 16 C 0.000000 17 C 1.392780 0.000000 18 C 2.392642 1.382382 0.000000 19 H 3.370076 2.128982 1.081101 0.000000 20 H 2.145435 1.080253 2.149180 2.465332 0.000000 21 N 1.459306 2.461578 3.725432 4.588519 2.665468 22 O 2.310121 3.562495 4.701503 5.651497 3.886587 23 O 2.309853 2.725155 4.105818 4.754769 2.413323 24 H 2.145217 3.401089 3.870068 4.950868 4.282842 25 H 3.369429 3.865999 3.394035 4.293891 4.945871 26 H 4.757535 4.522903 3.381675 3.722507 5.469498 27 H 6.235755 5.570026 4.200679 3.960358 6.289630 28 H 4.391587 3.684295 2.825963 2.787358 4.211608 29 H 6.114639 5.196612 4.641731 4.213502 5.248129 30 H 10.052929 8.860932 8.182912 7.331605 8.634212 31 H 9.923226 8.758032 7.844565 6.993891 8.724602 32 H 9.362947 8.080391 7.287209 6.322175 7.868757 21 22 23 24 25 21 N 0.000000 22 O 1.230504 0.000000 23 O 1.230395 2.167147 0.000000 24 H 2.665869 2.412724 3.886006 0.000000 25 H 4.590772 4.760281 5.651439 2.472893 0.000000 26 H 6.187145 6.704411 6.993549 4.705469 2.442637 27 H 7.690083 8.409736 8.266235 6.651696 4.504611 28 H 5.593970 6.397326 5.943489 5.337452 4.311756 29 H 7.018568 7.933558 6.984679 7.417600 6.738300 30 H 10.926924 11.989749 10.641480 11.587504 10.664016 31 H 10.982461 12.010491 10.878554 11.260893 9.989273 32 H 10.329009 11.446603 10.075639 10.948070 9.903753 26 27 28 29 30 26 H 0.000000 27 H 2.278055 0.000000 28 H 3.983362 3.736995 0.000000 29 H 6.303799 5.479236 2.458343 0.000000 30 H 9.513427 7.864228 6.480640 4.416591 0.000000 31 H 8.555665 6.663355 6.017622 4.442843 1.780312 32 H 8.511051 6.805352 6.024611 4.457253 1.780339 31 32 31 H 0.000000 32 H 1.787440 0.000000 Stoichiometry C15H13NO3 Framework group C1[X(C15H13NO3)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.847003 -1.834147 -0.182142 2 8 0 -4.571689 -1.838575 0.458818 3 6 0 -3.748570 -0.772906 0.273033 4 6 0 -2.515453 -0.828397 0.935545 5 6 0 -1.604623 0.201024 0.804474 6 6 0 -1.884714 1.327948 0.011590 7 6 0 -3.136963 1.380046 -0.610744 8 6 0 -4.059317 0.344790 -0.502546 9 1 0 -5.008502 0.425329 -1.012767 10 1 0 -3.397078 2.249112 -1.204918 11 6 0 -0.974942 2.469861 -0.128901 12 6 0 0.369828 2.546378 -0.107673 13 6 0 1.391025 1.492721 -0.091383 14 6 0 2.624381 1.757951 0.529040 15 6 0 3.644481 0.823295 0.537778 16 6 0 3.443243 -0.394017 -0.104256 17 6 0 2.246015 -0.681508 -0.755281 18 6 0 1.232158 0.258154 -0.744968 19 1 0 0.309466 0.041362 -1.264989 20 1 0 2.125687 -1.625733 -1.266073 21 7 0 4.514144 -1.385346 -0.107537 22 8 0 5.546685 -1.125844 0.509438 23 8 0 4.290127 -2.479021 -0.624802 24 1 0 4.585955 1.025982 1.027010 25 1 0 2.777619 2.712703 1.017478 26 1 0 0.783821 3.550780 -0.117805 27 1 0 -1.486780 3.421552 -0.248992 28 1 0 -0.668169 0.141405 1.343379 29 1 0 -2.297169 -1.687144 1.558362 30 1 0 -6.322682 -2.770273 0.099472 31 1 0 -6.458097 -0.996241 0.162588 32 1 0 -5.741333 -1.791043 -1.269013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7618955 0.1570081 0.1354604 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1274.1475828836 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 591 RedAO= T EigKep= 1.06D-06 NBF= 591 NBsUse= 590 1.00D-06 EigRej= 6.74D-07 NBFU= 590 Initial guess from the checkpoint file: "/scratch/webmo-1704971/238648/Gau-101930.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000600 -0.000132 0.000232 Ang= -0.08 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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18825075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2477 526. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2349 2341. Error on total polarization charges = 0.01658 SCF Done: E(RB3LYP) = -859.992788775 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002341 0.000000696 0.000053176 2 8 -0.000037625 -0.000000939 -0.000055595 3 6 0.000051321 -0.000003205 0.000008698 4 6 -0.000012291 0.000004138 -0.000011304 5 6 -0.000005108 0.000049136 -0.000008598 6 6 -0.000046267 -0.000006677 -0.000072768 7 6 0.000024551 -0.000005612 0.000055578 8 6 -0.000038905 -0.000001749 -0.000007878 9 1 -0.000000396 -0.000001222 0.000003269 10 1 -0.000001382 -0.000000859 0.000000083 11 6 0.000038827 0.000008854 0.000021521 12 6 0.000023497 -0.000030319 -0.000021895 13 6 0.000024516 -0.000067610 0.000004192 14 6 -0.000194954 0.000183614 -0.000042626 15 6 0.000438416 -0.000475659 0.000013123 16 6 0.003567800 -0.002498482 -0.000674378 17 6 0.000478028 -0.000451309 0.000068648 18 6 -0.000129277 0.000186124 -0.000008669 19 1 -0.000039373 0.000038038 0.000021790 20 1 0.000049528 -0.000025092 -0.000009409 21 7 -0.013236129 0.011730446 0.000976304 22 8 0.004787044 -0.004092397 0.000272702 23 8 0.004267169 -0.004566800 -0.000547835 24 1 0.000048572 -0.000036220 -0.000021919 25 1 -0.000053541 0.000050181 -0.000003457 26 1 0.000000653 0.000003292 0.000010022 27 1 -0.000004671 0.000000534 -0.000000223 28 1 -0.000004689 0.000010478 -0.000024650 29 1 0.000001793 0.000001327 0.000001005 30 1 -0.000003397 -0.000000057 0.000007490 31 1 0.000002982 0.000000899 -0.000002583 32 1 0.000000966 -0.000003549 -0.000003813 ------------------------------------------------------------------- Cartesian Forces: Max 0.013236129 RMS 0.002074932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006477346 RMS 0.001043027 Search for a local minimum. Step number 2 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 7.05D-04 DEPred=-6.68D-05 R=-1.05D+01 Trust test=-1.05D+01 RLast= 1.20D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00910 0.01197 0.01207 0.01331 0.01758 Eigenvalues --- 0.01797 0.01834 0.02006 0.02007 0.02055 Eigenvalues --- 0.02066 0.02124 0.02142 0.02146 0.02154 Eigenvalues --- 0.02170 0.02178 0.02183 0.02199 0.02217 Eigenvalues --- 0.02222 0.02231 0.02245 0.02261 0.02265 Eigenvalues --- 0.02787 0.10061 0.10654 0.11699 0.15980 Eigenvalues --- 0.15996 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21987 0.21997 0.21998 Eigenvalues --- 0.22001 0.22950 0.22957 0.23923 0.23990 Eigenvalues --- 0.24923 0.24936 0.24994 0.24999 0.25000 Eigenvalues --- 0.25000 0.25039 0.34481 0.34484 0.35130 Eigenvalues --- 0.35145 0.35227 0.35463 0.35591 0.35633 Eigenvalues --- 0.35747 0.35861 0.35918 0.35966 0.35974 Eigenvalues --- 0.36054 0.36139 0.37075 0.41380 0.41700 Eigenvalues --- 0.41740 0.42254 0.42492 0.45493 0.45614 Eigenvalues --- 0.45712 0.46095 0.46601 0.47450 0.48395 Eigenvalues --- 0.48550 0.53099 0.55632 0.90856 0.90903 RFO step: Lambda=-1.06216103D-06 EMin= 9.09932352D-03 Quartic linear search produced a step of -0.92004. Iteration 1 RMS(Cart)= 0.01073306 RMS(Int)= 0.00036822 Iteration 2 RMS(Cart)= 0.00040356 RMS(Int)= 0.00002236 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00002236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69727 -0.00005 -0.00005 0.00004 -0.00001 2.69726 R2 2.05443 0.00000 -0.00002 0.00003 0.00000 2.05443 R3 2.06522 0.00000 0.00003 -0.00003 0.00000 2.06522 R4 2.06518 0.00001 0.00002 -0.00002 0.00000 2.06518 R5 2.56870 0.00003 -0.00010 0.00011 0.00001 2.56871 R6 2.64736 -0.00002 -0.00018 0.00017 -0.00000 2.64735 R7 2.63705 -0.00002 -0.00005 0.00004 -0.00000 2.63705 R8 2.60926 0.00000 -0.00007 0.00007 0.00000 2.60926 R9 2.04667 -0.00000 -0.00007 0.00007 0.00000 2.04667 R10 2.65711 0.00001 -0.00008 0.00008 0.00000 2.65712 R11 2.04485 -0.00002 -0.00006 0.00005 -0.00000 2.04485 R12 2.64436 -0.00004 -0.00009 0.00009 -0.00001 2.64436 R13 2.77178 0.00008 -0.00016 0.00018 0.00002 2.77180 R14 2.62814 0.00003 -0.00009 0.00009 0.00001 2.62815 R15 2.04927 -0.00000 0.00002 -0.00002 -0.00000 2.04927 R16 2.04210 -0.00000 0.00000 -0.00001 -0.00000 2.04210 R17 2.54567 0.00006 0.00006 -0.00006 0.00001 2.54568 R18 2.05461 -0.00000 0.00003 -0.00003 -0.00000 2.05461 R19 2.77301 0.00005 -0.00004 0.00005 0.00001 2.77302 R20 2.05304 0.00000 0.00003 -0.00003 0.00000 2.05304 R21 2.65669 -0.00002 -0.00009 0.00009 -0.00000 2.65669 R22 2.65677 -0.00004 -0.00015 0.00014 -0.00001 2.65677 R23 2.61457 0.00006 0.00012 -0.00012 0.00001 2.61457 R24 2.04720 -0.00000 0.00006 -0.00006 -0.00000 2.04720 R25 2.62839 -0.00005 -0.00001 0.00001 -0.00001 2.62838 R26 2.04126 -0.00002 -0.00004 0.00004 -0.00000 2.04126 R27 2.63197 -0.00005 0.00004 -0.00004 -0.00001 2.63196 R28 2.75769 0.00051 -0.00041 0.00052 0.00011 2.75780 R29 2.61232 0.00006 0.00013 -0.00012 0.00001 2.61233 R30 2.04138 -0.00001 -0.00004 0.00004 -0.00000 2.04138 R31 2.04299 -0.00002 0.00001 -0.00002 -0.00000 2.04298 R32 2.32532 0.00038 0.00011 -0.00008 0.00003 2.32535 R33 2.32511 0.00040 0.00012 -0.00008 0.00003 2.32514 A1 1.84621 -0.00001 -0.00034 0.00034 -0.00000 1.84621 A2 1.93943 0.00000 -0.00018 0.00018 0.00000 1.93943 A3 1.93942 0.00001 -0.00016 0.00017 0.00000 1.93943 A4 1.91115 0.00000 0.00019 -0.00019 -0.00000 1.91115 A5 1.91122 0.00000 0.00017 -0.00017 -0.00000 1.91122 A6 1.91510 -0.00000 0.00032 -0.00032 -0.00000 1.91509 A7 2.06831 -0.00000 -0.00008 0.00008 0.00000 2.06831 A8 2.02342 -0.00001 -0.00013 0.00012 -0.00000 2.02342 A9 2.17614 0.00001 0.00025 -0.00025 0.00000 2.17615 A10 2.08354 -0.00000 -0.00013 0.00013 0.00000 2.08354 A11 2.10159 -0.00000 0.00005 -0.00005 -0.00000 2.10159 A12 2.07232 0.00000 -0.00012 0.00012 0.00000 2.07232 A13 2.10922 0.00000 0.00007 -0.00007 -0.00000 2.10921 A14 2.11724 0.00001 0.00012 -0.00011 0.00000 2.11724 A15 2.07433 -0.00001 -0.00010 0.00010 -0.00001 2.07433 A16 2.09137 0.00000 -0.00002 0.00002 0.00000 2.09137 A17 2.04753 -0.00002 -0.00018 0.00018 -0.00000 2.04753 A18 2.15846 0.00005 0.00036 -0.00035 0.00001 2.15847 A19 2.07542 -0.00003 -0.00019 0.00018 -0.00001 2.07541 A20 2.13079 0.00001 0.00008 -0.00008 0.00000 2.13079 A21 2.08078 -0.00000 -0.00014 0.00014 -0.00000 2.08078 A22 2.07157 -0.00000 0.00006 -0.00007 -0.00000 2.07157 A23 2.08491 0.00000 0.00007 -0.00007 -0.00000 2.08491 A24 2.11496 0.00000 -0.00005 0.00005 0.00000 2.11496 A25 2.08326 -0.00000 -0.00001 0.00001 -0.00000 2.08326 A26 2.29414 0.00014 0.00052 -0.00048 0.00005 2.29418 A27 1.98236 -0.00007 -0.00028 0.00026 -0.00002 1.98234 A28 2.00641 -0.00007 -0.00024 0.00022 -0.00002 2.00639 A29 2.28378 0.00014 0.00040 -0.00035 0.00005 2.28383 A30 2.01835 -0.00006 -0.00031 0.00029 -0.00002 2.01833 A31 1.98094 -0.00008 -0.00010 0.00007 -0.00003 1.98091 A32 2.07140 -0.00003 0.00017 -0.00018 -0.00001 2.07139 A33 2.14925 0.00006 0.00018 -0.00017 0.00001 2.14926 A34 2.06005 -0.00003 -0.00037 0.00037 -0.00001 2.06004 A35 2.12019 0.00003 0.00019 -0.00018 0.00001 2.12019 A36 2.08213 -0.00002 -0.00025 0.00025 -0.00001 2.08212 A37 2.08085 -0.00001 0.00006 -0.00007 -0.00000 2.08085 A38 2.07333 -0.00001 0.00034 -0.00035 -0.00001 2.07332 A39 2.11615 0.00000 0.00017 -0.00017 -0.00000 2.11615 A40 2.09370 0.00001 -0.00051 0.00052 0.00001 2.09371 A41 2.11857 -0.00001 -0.00070 0.00070 -0.00000 2.11857 A42 2.08220 0.00003 0.00033 -0.00032 0.00001 2.08221 A43 2.08235 -0.00002 0.00037 -0.00038 -0.00001 2.08234 A44 2.07904 0.00002 0.00041 -0.00042 -0.00000 2.07904 A45 2.09116 0.00000 -0.00051 0.00052 0.00001 2.09117 A46 2.11295 -0.00002 0.00010 -0.00010 -0.00001 2.11294 A47 2.11472 0.00000 0.00012 -0.00012 -0.00000 2.11471 A48 2.08995 -0.00000 -0.00026 0.00026 0.00000 2.08996 A49 2.07836 0.00000 0.00014 -0.00014 0.00000 2.07836 A50 2.06167 0.00073 0.00169 0.00014 0.00199 2.06366 A51 2.06141 0.00066 0.00164 0.00017 0.00197 2.06338 A52 2.15439 -0.00005 0.00190 -0.00030 0.00176 2.15615 D1 3.13744 0.00000 -0.00000 0.00001 0.00000 3.13744 D2 -1.07311 -0.00000 -0.00008 0.00008 0.00000 -1.07310 D3 1.06471 0.00000 0.00009 -0.00008 0.00000 1.06472 D4 3.13269 -0.00000 0.00008 -0.00009 -0.00001 3.13269 D5 0.00491 0.00000 0.00016 -0.00015 0.00001 0.00492 D6 3.13439 -0.00000 0.00005 -0.00005 -0.00001 3.13438 D7 -0.01844 -0.00000 -0.00010 0.00009 -0.00001 -0.01845 D8 -0.02024 -0.00000 -0.00002 0.00000 -0.00002 -0.02026 D9 3.11011 -0.00000 -0.00017 0.00015 -0.00002 3.11009 D10 3.13392 0.00000 -0.00004 0.00004 0.00000 3.13392 D11 0.00355 0.00000 0.00001 -0.00001 0.00000 0.00355 D12 0.00659 0.00000 0.00004 -0.00003 0.00002 0.00660 D13 -3.12379 0.00000 0.00009 -0.00008 0.00002 -3.12377 D14 0.00229 -0.00000 -0.00009 0.00008 -0.00001 0.00228 D15 3.12018 -0.00001 -0.00025 0.00023 -0.00002 3.12016 D16 -3.12782 -0.00000 0.00006 -0.00007 -0.00001 -3.12783 D17 -0.00994 -0.00000 -0.00010 0.00008 -0.00002 -0.00995 D18 0.02834 0.00001 0.00017 -0.00013 0.00004 0.02839 D19 3.10519 -0.00001 -0.00010 0.00007 -0.00003 3.10516 D20 -3.08931 0.00001 0.00033 -0.00028 0.00005 -3.08927 D21 -0.01247 -0.00000 0.00006 -0.00008 -0.00002 -0.01249 D22 -0.04252 -0.00001 -0.00015 0.00010 -0.00005 -0.04257 D23 3.10940 -0.00001 0.00002 -0.00006 -0.00004 3.10936 D24 -3.12256 0.00000 0.00009 -0.00007 0.00002 -3.12254 D25 0.02936 0.00001 0.00026 -0.00023 0.00003 0.02939 D26 0.55812 0.00004 -0.00016 0.00044 0.00028 0.55840 D27 -2.55634 0.00005 0.00005 0.00027 0.00031 -2.55603 D28 -2.64919 0.00003 -0.00044 0.00065 0.00021 -2.64898 D29 0.51953 0.00003 -0.00023 0.00047 0.00024 0.51977 D30 0.02559 0.00000 0.00005 -0.00003 0.00002 0.02561 D31 -3.12701 0.00000 -0.00000 0.00002 0.00002 -3.12700 D32 -3.12628 0.00000 -0.00012 0.00013 0.00001 -3.12627 D33 0.00431 0.00000 -0.00017 0.00018 0.00001 0.00431 D34 0.14114 0.00005 0.00108 -0.00095 0.00013 0.14127 D35 -3.01732 0.00005 0.00037 -0.00023 0.00013 -3.01718 D36 -3.02788 0.00004 0.00087 -0.00077 0.00010 -3.02778 D37 0.09685 0.00004 0.00016 -0.00005 0.00010 0.09695 D38 -2.63269 0.00002 0.00002 0.00013 0.00016 -2.63253 D39 0.58617 0.00005 0.00043 -0.00017 0.00027 0.58644 D40 0.52548 0.00002 0.00072 -0.00057 0.00015 0.52563 D41 -2.53885 0.00005 0.00114 -0.00087 0.00026 -2.53858 D42 -3.10218 0.00001 0.00029 -0.00022 0.00007 -3.10211 D43 0.04708 0.00002 0.00030 -0.00022 0.00008 0.04716 D44 -0.03388 -0.00000 -0.00008 0.00004 -0.00003 -0.03391 D45 3.11539 -0.00000 -0.00007 0.00004 -0.00002 3.11536 D46 3.08843 -0.00001 -0.00031 0.00026 -0.00006 3.08837 D47 -0.03420 -0.00002 -0.00032 0.00027 -0.00005 -0.03426 D48 0.02363 0.00001 0.00007 -0.00002 0.00005 0.02368 D49 -3.09900 0.00001 0.00006 -0.00001 0.00006 -3.09895 D50 0.01946 -0.00014 -0.00045 -0.00003 -0.00048 0.01898 D51 -3.12716 0.00003 0.00013 -0.00003 0.00010 -3.12705 D52 -3.12980 -0.00014 -0.00046 -0.00003 -0.00050 -3.13029 D53 0.00677 0.00003 0.00012 -0.00003 0.00009 0.00686 D54 0.00595 0.00028 0.00101 -0.00000 0.00101 0.00696 D55 3.13638 0.00022 0.00072 0.00003 0.00075 3.13712 D56 -3.13068 0.00011 0.00043 -0.00001 0.00043 -3.13026 D57 -0.00026 0.00005 0.00014 0.00003 0.00017 -0.00009 D58 -0.01582 -0.00027 -0.00102 0.00003 -0.00099 -0.01682 D59 3.11601 -0.00012 -0.00052 0.00009 -0.00044 3.11558 D60 3.13693 -0.00021 -0.00072 -0.00001 -0.00073 3.13620 D61 -0.01441 -0.00005 -0.00023 0.00005 -0.00017 -0.01459 D62 0.04986 -0.00642 -0.05377 -0.00137 -0.05513 -0.00527 D63 3.08072 0.00645 0.05637 -0.00128 0.05509 3.13581 D64 -3.10266 -0.00648 -0.05407 -0.00133 -0.05539 3.12513 D65 -0.07180 0.00639 0.05607 -0.00124 0.05483 -0.01697 D66 0.00052 0.00013 0.00046 -0.00001 0.00045 0.00097 D67 3.12328 0.00013 0.00047 -0.00002 0.00045 3.12372 D68 -3.13120 -0.00003 -0.00003 -0.00008 -0.00012 -3.13131 D69 -0.00844 -0.00003 -0.00003 -0.00009 -0.00012 -0.00856 Item Value Threshold Converged? Maximum Force 0.006477 0.000450 NO RMS Force 0.001043 0.000300 NO Maximum Displacement 0.061978 0.001800 NO RMS Displacement 0.010723 0.001200 NO Predicted change in Energy=-6.197001D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000463 -0.001956 0.002022 2 8 0 0.000077 -0.002124 1.429348 3 6 0 1.194835 -0.001234 2.077616 4 6 0 1.132501 0.009773 3.477105 5 6 0 2.290928 0.002995 4.228437 6 6 0 3.557575 -0.012258 3.618153 7 6 0 3.596896 0.015003 2.219638 8 6 0 2.440046 0.005494 1.447749 9 1 0 2.521925 0.013822 0.370256 10 1 0 4.557779 0.034733 1.717349 11 6 0 4.820074 0.024415 4.363921 12 6 0 5.155102 -0.462459 5.574470 13 6 0 4.416324 -1.331651 6.497526 14 6 0 4.657322 -1.210388 7.877255 15 6 0 4.027719 -2.031721 8.795562 16 6 0 3.155710 -3.010813 8.331318 17 6 0 2.914935 -3.181377 6.970157 18 6 0 3.542679 -2.345091 6.065970 19 1 0 3.368377 -2.488730 5.008727 20 1 0 2.251278 -3.965600 6.636241 21 7 0 2.489929 -3.886976 9.289871 22 8 0 2.730463 -3.730415 10.486455 23 8 0 1.717871 -4.742092 8.857878 24 1 0 4.205559 -1.926499 9.855799 25 1 0 5.346001 -0.452399 8.230491 26 1 0 6.141138 -0.184871 5.936406 27 1 0 5.613613 0.560936 3.849570 28 1 0 2.213663 0.032103 5.307371 29 1 0 0.160830 0.034321 3.954858 30 1 0 -1.046746 -0.007111 -0.293231 31 1 0 0.485349 0.894260 -0.391864 32 1 0 0.494281 -0.893156 -0.392065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427326 0.000000 3 C 2.395168 1.359301 0.000000 4 C 3.655126 2.340050 1.400919 0.000000 5 C 4.807607 3.617032 2.414015 1.380760 0.000000 6 C 5.073080 4.176932 2.820623 2.429272 1.406085 7 C 4.226002 3.682656 2.406311 2.766675 2.396033 8 C 2.836593 2.440050 1.395467 2.414120 2.784685 9 H 2.549173 2.735260 2.162516 3.403384 3.865106 10 H 4.870448 4.566941 3.382378 3.850960 3.383073 11 C 6.501110 5.643119 4.286048 3.792737 2.532863 12 C 7.605530 6.630854 5.303247 4.561060 3.198742 13 C 7.966659 6.852540 5.628819 4.658954 3.383394 14 C 9.229006 8.045205 6.861973 5.768403 4.515085 15 C 9.882941 8.637260 7.568283 6.390303 5.292933 16 C 9.401692 8.163787 7.211892 6.064710 5.163770 17 C 8.195314 7.021724 6.083503 5.055880 4.248134 18 C 7.403755 6.287907 5.187774 4.249301 3.233715 19 H 6.526885 5.508231 4.416258 3.686126 2.824614 20 H 8.049452 6.920172 6.132971 5.199557 4.642073 21 N 10.371092 9.114782 8.294147 7.128500 6.386672 22 O 11.457866 10.167908 9.325959 8.103918 7.300297 23 O 10.190571 8.977815 8.289828 7.202472 6.654019 24 H 10.885375 9.612199 8.559861 7.340339 6.249477 25 H 9.823201 8.662401 7.435966 6.368820 5.055422 26 H 8.542226 7.619684 6.276136 5.583233 4.216226 27 H 6.829225 6.138917 4.793898 4.530218 3.390439 28 H 5.748934 4.465444 3.386803 2.125861 1.082088 29 H 3.956291 2.530883 2.143470 1.083049 2.147823 30 H 1.087156 2.015723 3.262765 4.354863 5.620111 31 H 1.092869 2.087057 2.720958 4.021199 5.040005 32 H 1.092846 2.087036 2.717651 4.024063 5.037863 6 7 8 9 10 6 C 0.000000 7 C 1.399333 0.000000 8 C 2.441278 1.390757 0.000000 9 H 3.409118 2.139107 1.080632 0.000000 10 H 2.148411 1.084426 2.135025 2.441270 0.000000 11 C 1.466772 2.468644 3.764167 4.607707 2.659557 12 C 2.565532 3.729729 4.961889 5.851864 3.934638 13 C 3.281621 4.559086 5.585148 6.553051 4.973641 14 C 4.559047 5.885127 6.908924 7.900231 6.285274 15 C 5.577170 6.900541 7.788537 8.799855 7.392719 16 C 5.600603 6.833948 7.549425 8.539825 7.415237 17 C 4.657492 5.766225 6.393642 7.343191 6.374503 18 C 3.381440 4.513009 5.298020 6.248805 5.060088 19 H 2.846473 3.754986 4.445618 5.338040 4.314593 20 H 5.142390 6.096087 6.536488 7.427760 6.746711 21 N 6.951380 8.151012 8.755152 9.735336 8.774901 22 O 7.853814 9.116970 9.784660 10.788897 9.716617 23 O 7.294557 8.380150 8.830126 9.762425 9.048220 24 H 6.556861 7.902585 8.805960 9.827258 8.378834 25 H 4.966473 6.277594 7.393229 8.365169 6.578724 26 H 3.475470 4.508601 5.820856 6.642304 4.511728 27 H 2.146951 2.649881 4.018556 4.686523 2.436809 28 H 2.159057 3.383448 3.866347 4.946763 4.287556 29 H 3.413710 3.849404 3.388399 4.292384 4.933519 30 H 6.041417 5.280000 3.897292 3.629884 5.954400 31 H 5.132307 4.156291 2.827528 2.345983 4.666074 32 H 5.122655 4.155955 2.824622 2.348421 4.671469 11 12 13 14 15 11 C 0.000000 12 C 1.347116 0.000000 13 C 2.560118 1.467419 0.000000 14 C 3.727566 2.471841 1.405858 0.000000 15 C 4.949239 3.756196 2.433532 1.383573 0.000000 16 C 5.265260 4.253456 2.787746 2.387999 1.390878 17 C 4.549630 3.789302 2.428793 2.782721 2.427365 18 C 3.184850 2.527011 1.405901 2.410546 2.790006 19 H 2.973063 2.760114 2.157208 3.394700 3.870879 20 H 5.261404 4.672424 3.412382 3.862687 3.399749 21 N 6.707722 5.712676 4.247101 3.722525 2.459900 22 O 7.480017 6.378559 4.950531 4.107462 2.725354 23 O 7.248373 6.396138 4.948133 4.698396 3.561656 24 H 5.860411 4.623291 3.417055 2.152101 1.080186 25 H 3.931198 2.662891 2.154194 1.083330 2.133409 26 H 2.064393 1.086424 2.145913 2.649583 4.006515 27 H 1.087251 2.057389 3.468005 4.502702 5.805150 28 H 2.771919 2.994662 2.850966 3.757600 4.440456 29 H 4.677178 5.273774 5.142010 6.095321 6.530986 30 H 7.490636 8.549864 8.815549 10.036986 10.604498 31 H 6.493378 7.697040 8.238381 9.498064 10.272221 32 H 6.494138 7.583422 7.939846 9.263541 9.909288 16 17 18 19 20 16 C 0.000000 17 C 1.392776 0.000000 18 C 2.392641 1.382386 0.000000 19 H 3.370075 2.128985 1.081099 0.000000 20 H 2.145437 1.080252 2.149180 2.465330 0.000000 21 N 1.459366 2.461619 3.725483 4.588567 2.665499 22 O 2.311553 3.563681 4.703138 5.652806 3.887040 23 O 2.311271 2.726221 4.107346 4.755814 2.413116 24 H 2.145218 3.401081 3.870069 4.950866 4.282837 25 H 3.369425 3.865986 3.394025 4.293880 4.945859 26 H 4.757555 4.522839 3.381616 3.722440 5.469432 27 H 6.235763 5.570084 4.200737 3.960454 6.289703 28 H 4.392158 3.685525 2.827155 2.788755 4.212949 29 H 6.115191 5.197869 4.642768 4.214829 5.249682 30 H 10.053144 8.861585 8.183422 7.332292 8.635055 31 H 9.923423 8.758599 7.845016 6.994487 8.725308 32 H 9.362964 8.080707 7.287459 6.322566 7.869183 21 22 23 24 25 21 N 0.000000 22 O 1.230521 0.000000 23 O 1.230413 2.168201 0.000000 24 H 2.665920 2.414073 3.887416 0.000000 25 H 4.590834 4.761913 5.653177 2.472895 0.000000 26 H 6.187296 6.701234 6.990604 4.705462 2.442670 27 H 7.690136 8.412877 8.269345 6.651671 4.504545 28 H 5.594266 6.422347 5.970331 5.337787 4.311718 29 H 7.018806 7.964799 7.019837 7.417935 6.738245 30 H 10.926905 12.013822 10.667987 11.587646 10.663926 31 H 10.982465 12.031873 10.901619 11.261049 9.989215 32 H 10.328864 11.462668 10.093211 10.948063 9.903632 26 27 28 29 30 26 H 0.000000 27 H 2.278024 0.000000 28 H 3.983443 3.736912 0.000000 29 H 6.303861 5.479166 2.458337 0.000000 30 H 9.513445 7.864213 6.480628 4.416583 0.000000 31 H 8.555668 6.663329 6.017612 4.442836 1.780312 32 H 8.511063 6.805396 6.024612 4.457257 1.780339 31 32 31 H 0.000000 32 H 1.787439 0.000000 Stoichiometry C15H13NO3 Framework group C1[X(C15H13NO3)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.850722 -1.833177 -0.181156 2 8 0 -4.577104 -1.835189 0.463167 3 6 0 -3.752663 -0.771152 0.273903 4 6 0 -2.521339 -0.824078 0.939946 5 6 0 -1.609358 0.203929 0.805813 6 6 0 -1.886466 1.326838 0.006214 7 6 0 -3.137045 1.376616 -0.619651 8 6 0 -4.060496 0.342660 -0.508395 9 1 0 -5.008279 0.421231 -1.021523 10 1 0 -3.394922 2.242726 -1.219093 11 6 0 -0.975444 2.467314 -0.137923 12 6 0 0.369331 2.542951 -0.113814 13 6 0 1.389756 1.488686 -0.089767 14 6 0 2.621711 1.756133 0.532485 15 6 0 3.641187 0.820883 0.548341 16 6 0 3.440565 -0.399621 -0.087791 17 6 0 2.245033 -0.689267 -0.740962 18 6 0 1.231763 0.251086 -0.737794 19 1 0 0.310274 0.032379 -1.259140 20 1 0 2.125358 -1.635909 -1.247412 21 7 0 4.510517 -1.392055 -0.082752 22 8 0 5.564794 -1.108699 0.485044 23 8 0 4.309468 -2.467297 -0.646090 24 1 0 4.581514 1.025309 1.039050 25 1 0 2.774325 2.713141 1.016684 26 1 0 0.784076 3.546995 -0.127970 27 1 0 -1.486258 3.418764 -0.264119 28 1 0 -0.674381 0.146451 1.347505 29 1 0 -2.305369 -1.679674 1.567886 30 1 0 -6.327871 -2.767431 0.104167 31 1 0 -6.462064 -0.992985 0.157519 32 1 0 -5.742171 -1.795919 -1.267959 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7643408 0.1566485 0.1352863 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1273.9368446981 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 591 RedAO= T EigKep= 1.06D-06 NBF= 591 NBsUse= 590 1.00D-06 EigRej= 6.73D-07 NBFU= 590 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/238648/Gau-101930.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000026 -0.000049 0.000033 Ang= -0.01 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000573 0.000083 -0.000199 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18960588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1979 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2363 1836. Error on total polarization charges = 0.01658 SCF Done: E(RB3LYP) = -859.993499345 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001848 0.000000182 0.000044312 2 8 -0.000027617 -0.000001360 -0.000044695 3 6 0.000037857 -0.000000544 0.000011657 4 6 -0.000014557 0.000001020 -0.000013912 5 6 -0.000000042 0.000033103 -0.000000996 6 6 -0.000029302 -0.000018514 -0.000055537 7 6 0.000017838 -0.000005937 0.000036568 8 6 -0.000024622 -0.000001288 -0.000004279 9 1 -0.000001220 -0.000002889 0.000004647 10 1 -0.000001757 -0.000001552 -0.000000065 11 6 0.000030525 0.000020312 0.000019369 12 6 0.000015956 0.000008596 -0.000019667 13 6 -0.000022845 -0.000026128 0.000016775 14 6 0.000017573 0.000021375 -0.000046740 15 6 -0.000056766 -0.000061646 0.000055806 16 6 0.000064042 0.000089073 -0.000082045 17 6 -0.000030538 -0.000049961 0.000060595 18 6 0.000037999 0.000009453 -0.000008702 19 1 0.000009343 -0.000003282 0.000012249 20 1 0.000004505 0.000008530 0.000003682 21 7 -0.000093850 -0.000127785 0.000138322 22 8 0.000031477 0.000035181 -0.000063478 23 8 0.000039280 0.000067673 -0.000032993 24 1 0.000000497 0.000000667 -0.000008648 25 1 0.000000562 -0.000000921 -0.000008361 26 1 -0.000003226 -0.000003793 -0.000000041 27 1 -0.000005004 0.000001752 0.000001635 28 1 -0.000000504 0.000008416 -0.000016374 29 1 0.000001595 0.000001809 -0.000000229 30 1 -0.000002891 0.000000161 0.000007145 31 1 0.000003029 0.000001845 -0.000002720 32 1 0.000000817 -0.000003546 -0.000003279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138322 RMS 0.000035010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091742 RMS 0.000022068 Search for a local minimum. Step number 3 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 3 DE= -5.79D-06 DEPred=-6.20D-06 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 2.5227D-01 3.1106D-02 Trust test= 9.34D-01 RLast= 1.04D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00900 0.01191 0.01203 0.01331 0.01760 Eigenvalues --- 0.01799 0.01835 0.02007 0.02009 0.02054 Eigenvalues --- 0.02067 0.02124 0.02142 0.02146 0.02154 Eigenvalues --- 0.02170 0.02178 0.02183 0.02199 0.02217 Eigenvalues --- 0.02222 0.02231 0.02245 0.02260 0.02265 Eigenvalues --- 0.02808 0.10062 0.10654 0.11324 0.15965 Eigenvalues --- 0.15996 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16021 0.21994 0.21997 0.21998 Eigenvalues --- 0.22639 0.22896 0.22961 0.23828 0.23993 Eigenvalues --- 0.24911 0.24959 0.24990 0.24999 0.25000 Eigenvalues --- 0.25001 0.25556 0.34482 0.34486 0.35130 Eigenvalues --- 0.35145 0.35226 0.35463 0.35589 0.35632 Eigenvalues --- 0.35755 0.35861 0.35918 0.35968 0.35976 Eigenvalues --- 0.36077 0.36114 0.36969 0.41422 0.41673 Eigenvalues --- 0.41741 0.42254 0.42491 0.45500 0.45662 Eigenvalues --- 0.45713 0.46188 0.46600 0.47462 0.48389 Eigenvalues --- 0.48727 0.53083 0.55666 0.90713 0.90874 RFO step: Lambda=-8.06287297D-07 EMin= 9.00406415D-03 Quartic linear search produced a step of -0.00808. Iteration 1 RMS(Cart)= 0.00305617 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69726 -0.00004 -0.00000 -0.00010 -0.00010 2.69715 R2 2.05443 0.00000 -0.00000 0.00000 0.00000 2.05443 R3 2.06522 0.00000 0.00000 0.00001 0.00001 2.06523 R4 2.06518 0.00000 0.00000 0.00001 0.00001 2.06519 R5 2.56871 0.00002 -0.00000 0.00004 0.00004 2.56875 R6 2.64735 -0.00002 -0.00000 -0.00003 -0.00003 2.64732 R7 2.63705 -0.00001 -0.00000 -0.00003 -0.00003 2.63702 R8 2.60926 0.00000 -0.00000 0.00001 0.00001 2.60927 R9 2.04667 -0.00000 -0.00000 0.00000 0.00000 2.04667 R10 2.65712 0.00000 -0.00000 0.00001 0.00001 2.65713 R11 2.04485 -0.00002 -0.00000 -0.00004 -0.00004 2.04481 R12 2.64436 -0.00003 -0.00000 -0.00006 -0.00006 2.64430 R13 2.77180 0.00005 -0.00000 0.00015 0.00015 2.77195 R14 2.62815 0.00002 -0.00000 0.00004 0.00004 2.62819 R15 2.04927 -0.00000 0.00000 -0.00001 -0.00001 2.04926 R16 2.04210 -0.00001 0.00000 -0.00001 -0.00001 2.04208 R17 2.54568 0.00003 0.00000 0.00005 0.00005 2.54573 R18 2.05461 -0.00000 0.00000 -0.00001 -0.00001 2.05459 R19 2.77302 0.00005 -0.00000 0.00014 0.00014 2.77316 R20 2.05304 -0.00000 0.00000 -0.00001 -0.00001 2.05303 R21 2.65669 -0.00001 -0.00000 -0.00002 -0.00002 2.65667 R22 2.65677 -0.00001 -0.00000 -0.00000 -0.00000 2.65676 R23 2.61457 0.00005 0.00000 0.00009 0.00009 2.61466 R24 2.04720 -0.00000 0.00000 -0.00002 -0.00001 2.04718 R25 2.62838 -0.00005 -0.00000 -0.00011 -0.00011 2.62827 R26 2.04126 -0.00001 -0.00000 -0.00002 -0.00002 2.04123 R27 2.63196 -0.00004 0.00000 -0.00008 -0.00008 2.63188 R28 2.75780 0.00005 -0.00000 0.00019 0.00019 2.75799 R29 2.61233 0.00004 0.00000 0.00008 0.00008 2.61241 R30 2.04138 -0.00001 -0.00000 -0.00002 -0.00002 2.04136 R31 2.04298 -0.00001 0.00000 -0.00004 -0.00004 2.04294 R32 2.32535 -0.00005 0.00000 -0.00006 -0.00006 2.32528 R33 2.32514 -0.00006 0.00000 -0.00007 -0.00007 2.32507 A1 1.84621 -0.00001 -0.00000 -0.00004 -0.00004 1.84617 A2 1.93943 0.00000 -0.00000 0.00003 0.00003 1.93946 A3 1.93943 0.00000 -0.00000 0.00005 0.00005 1.93947 A4 1.91115 0.00000 0.00000 -0.00000 0.00000 1.91115 A5 1.91122 0.00000 0.00000 -0.00000 -0.00000 1.91122 A6 1.91509 -0.00000 0.00000 -0.00003 -0.00003 1.91506 A7 2.06831 -0.00000 -0.00000 -0.00000 -0.00000 2.06831 A8 2.02342 -0.00001 -0.00000 -0.00003 -0.00003 2.02338 A9 2.17615 0.00001 0.00000 0.00001 0.00002 2.17616 A10 2.08354 0.00000 -0.00000 0.00001 0.00001 2.08356 A11 2.10159 -0.00001 0.00000 -0.00003 -0.00003 2.10156 A12 2.07232 0.00000 -0.00000 0.00002 0.00002 2.07234 A13 2.10921 0.00000 0.00000 0.00001 0.00001 2.10922 A14 2.11724 0.00001 0.00000 0.00002 0.00003 2.11727 A15 2.07433 -0.00001 -0.00000 -0.00003 -0.00003 2.07430 A16 2.09137 -0.00000 -0.00000 -0.00000 -0.00000 2.09137 A17 2.04753 -0.00001 -0.00000 -0.00002 -0.00002 2.04751 A18 2.15847 0.00002 0.00000 0.00004 0.00004 2.15851 A19 2.07541 -0.00001 -0.00000 -0.00005 -0.00005 2.07536 A20 2.13079 0.00000 0.00000 -0.00000 -0.00000 2.13079 A21 2.08078 -0.00000 -0.00000 0.00001 0.00001 2.08079 A22 2.07157 -0.00000 0.00000 -0.00001 -0.00001 2.07156 A23 2.08491 0.00000 0.00000 -0.00000 0.00000 2.08491 A24 2.11496 -0.00000 -0.00000 0.00000 0.00000 2.11496 A25 2.08326 -0.00000 -0.00000 -0.00000 -0.00000 2.08325 A26 2.29418 0.00007 0.00000 0.00029 0.00029 2.29447 A27 1.98234 -0.00004 -0.00000 -0.00016 -0.00016 1.98218 A28 2.00639 -0.00003 -0.00000 -0.00013 -0.00013 2.00626 A29 2.28383 0.00009 0.00000 0.00036 0.00036 2.28420 A30 2.01833 -0.00004 -0.00000 -0.00015 -0.00015 2.01818 A31 1.98091 -0.00005 -0.00000 -0.00021 -0.00021 1.98070 A32 2.07139 -0.00003 0.00000 -0.00016 -0.00016 2.07123 A33 2.14926 0.00005 0.00000 0.00015 0.00015 2.14941 A34 2.06004 -0.00002 -0.00000 -0.00003 -0.00003 2.06001 A35 2.12019 0.00001 0.00000 0.00004 0.00004 2.12023 A36 2.08212 -0.00001 -0.00000 -0.00004 -0.00005 2.08207 A37 2.08085 0.00000 0.00000 0.00001 0.00001 2.08086 A38 2.07332 -0.00001 0.00000 -0.00010 -0.00010 2.07322 A39 2.11615 0.00001 0.00000 0.00002 0.00002 2.11617 A40 2.09371 0.00001 -0.00000 0.00009 0.00008 2.09379 A41 2.11857 0.00003 -0.00001 0.00016 0.00015 2.11872 A42 2.08221 -0.00002 0.00000 -0.00008 -0.00008 2.08213 A43 2.08234 -0.00001 0.00000 -0.00007 -0.00007 2.08227 A44 2.07904 -0.00001 0.00000 -0.00009 -0.00008 2.07896 A45 2.09117 0.00001 -0.00000 0.00007 0.00007 2.09124 A46 2.11294 0.00000 0.00000 0.00001 0.00001 2.11295 A47 2.11471 0.00000 0.00000 0.00001 0.00001 2.11473 A48 2.08996 -0.00000 -0.00000 0.00000 -0.00000 2.08995 A49 2.07836 -0.00000 0.00000 -0.00002 -0.00001 2.07835 A50 2.06366 -0.00004 -0.00000 -0.00016 -0.00016 2.06350 A51 2.06338 -0.00005 -0.00000 -0.00017 -0.00018 2.06320 A52 2.15615 0.00009 0.00000 0.00034 0.00034 2.15649 D1 3.13744 0.00000 -0.00000 0.00006 0.00006 3.13750 D2 -1.07310 -0.00000 -0.00000 0.00005 0.00005 -1.07306 D3 1.06472 0.00000 0.00000 0.00006 0.00006 1.06478 D4 3.13269 -0.00000 0.00000 -0.00012 -0.00012 3.13256 D5 0.00492 0.00000 0.00000 -0.00000 -0.00000 0.00492 D6 3.13438 0.00000 0.00000 -0.00001 -0.00001 3.13438 D7 -0.01845 -0.00000 -0.00000 -0.00006 -0.00006 -0.01852 D8 -0.02026 -0.00000 -0.00000 -0.00012 -0.00012 -0.02038 D9 3.11009 -0.00000 -0.00000 -0.00017 -0.00018 3.10992 D10 3.13392 -0.00000 -0.00000 -0.00004 -0.00004 3.13388 D11 0.00355 -0.00000 0.00000 -0.00002 -0.00002 0.00353 D12 0.00660 0.00000 0.00000 0.00008 0.00008 0.00668 D13 -3.12377 0.00000 0.00000 0.00011 0.00011 -3.12367 D14 0.00228 -0.00000 -0.00000 -0.00010 -0.00010 0.00218 D15 3.12016 -0.00000 -0.00000 -0.00020 -0.00020 3.11996 D16 -3.12783 -0.00000 0.00000 -0.00004 -0.00004 -3.12787 D17 -0.00995 -0.00000 -0.00000 -0.00014 -0.00014 -0.01009 D18 0.02839 0.00001 0.00000 0.00033 0.00033 0.02872 D19 3.10516 -0.00001 -0.00000 -0.00029 -0.00029 3.10488 D20 -3.08927 0.00001 0.00000 0.00044 0.00044 -3.08883 D21 -0.01249 -0.00000 0.00000 -0.00018 -0.00018 -0.01267 D22 -0.04257 -0.00001 -0.00000 -0.00037 -0.00037 -0.04294 D23 3.10936 -0.00000 0.00000 -0.00028 -0.00028 3.10908 D24 -3.12254 0.00000 0.00000 0.00022 0.00022 -3.12232 D25 0.02939 0.00001 0.00000 0.00030 0.00031 0.02969 D26 0.55840 0.00004 -0.00000 0.00276 0.00276 0.56116 D27 -2.55603 0.00004 -0.00000 0.00282 0.00281 -2.55322 D28 -2.64898 0.00002 -0.00001 0.00214 0.00213 -2.64685 D29 0.51977 0.00002 -0.00000 0.00219 0.00218 0.52196 D30 0.02561 0.00000 0.00000 0.00017 0.00017 0.02578 D31 -3.12700 0.00000 -0.00000 0.00015 0.00015 -3.12685 D32 -3.12627 0.00000 -0.00000 0.00008 0.00008 -3.12619 D33 0.00431 0.00000 -0.00000 0.00006 0.00006 0.00437 D34 0.14127 0.00003 0.00001 0.00098 0.00098 0.14225 D35 -3.01718 0.00002 0.00000 0.00078 0.00078 -3.01640 D36 -3.02778 0.00003 0.00001 0.00092 0.00093 -3.02685 D37 0.09695 0.00002 0.00000 0.00072 0.00072 0.09768 D38 -2.63253 0.00001 -0.00000 0.00122 0.00122 -2.63131 D39 0.58644 0.00002 0.00000 0.00178 0.00179 0.58822 D40 0.52563 0.00002 0.00001 0.00142 0.00142 0.52706 D41 -2.53858 0.00003 0.00001 0.00198 0.00199 -2.53659 D42 -3.10211 0.00000 0.00000 0.00019 0.00019 -3.10192 D43 0.04716 0.00000 0.00000 0.00026 0.00026 0.04742 D44 -0.03391 -0.00001 -0.00000 -0.00034 -0.00034 -0.03425 D45 3.11536 -0.00000 -0.00000 -0.00026 -0.00026 3.11510 D46 3.08837 -0.00000 -0.00000 -0.00020 -0.00020 3.08817 D47 -0.03426 -0.00000 -0.00000 -0.00011 -0.00011 -0.03437 D48 0.02368 0.00001 0.00000 0.00037 0.00037 0.02405 D49 -3.09895 0.00001 0.00000 0.00046 0.00046 -3.09849 D50 0.01898 0.00000 -0.00000 0.00011 0.00011 0.01908 D51 -3.12705 0.00000 0.00000 0.00008 0.00008 -3.12697 D52 -3.13029 0.00000 -0.00000 0.00003 0.00003 -3.13026 D53 0.00686 0.00000 0.00000 0.00001 0.00001 0.00687 D54 0.00696 0.00000 0.00000 0.00011 0.00011 0.00707 D55 3.13712 0.00000 0.00000 -0.00001 -0.00001 3.13711 D56 -3.13026 0.00000 0.00000 0.00013 0.00013 -3.13012 D57 -0.00009 0.00000 -0.00000 0.00001 0.00001 -0.00008 D58 -0.01682 -0.00000 -0.00000 -0.00008 -0.00008 -0.01690 D59 3.11558 -0.00000 -0.00000 -0.00016 -0.00016 3.11541 D60 3.13620 0.00000 -0.00000 0.00004 0.00004 3.13624 D61 -0.01459 -0.00000 -0.00000 -0.00004 -0.00005 -0.01463 D62 -0.00527 -0.00001 -0.00003 -0.00057 -0.00059 -0.00587 D63 3.13581 -0.00001 0.00005 -0.00137 -0.00132 3.13448 D64 3.12513 -0.00001 -0.00003 -0.00068 -0.00071 3.12442 D65 -0.01697 -0.00001 0.00005 -0.00149 -0.00144 -0.01841 D66 0.00097 -0.00000 0.00000 -0.00017 -0.00016 0.00080 D67 3.12372 -0.00001 0.00000 -0.00026 -0.00026 3.12347 D68 -3.13131 -0.00000 0.00000 -0.00008 -0.00008 -3.13139 D69 -0.00856 -0.00000 0.00000 -0.00017 -0.00017 -0.00873 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.015298 0.001800 NO RMS Displacement 0.003056 0.001200 NO Predicted change in Energy=-4.037628D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000415 -0.001431 0.001036 2 8 0 -0.000265 0.001130 1.428307 3 6 0 1.194338 0.000981 2.076910 4 6 0 1.131605 0.014934 3.476338 5 6 0 2.289816 0.007390 4.228007 6 6 0 3.556618 -0.011706 3.618135 7 6 0 3.596391 0.012954 2.219615 8 6 0 2.439727 0.004127 1.447398 9 1 0 2.521931 0.010221 0.369922 10 1 0 4.557446 0.029965 1.717564 11 6 0 4.819063 0.024332 4.364181 12 6 0 5.153990 -0.462601 5.574764 13 6 0 4.415754 -1.332363 6.497834 14 6 0 4.655721 -1.209797 7.877617 15 6 0 4.026909 -2.031556 8.796157 16 6 0 3.156931 -3.012394 8.331965 17 6 0 2.917384 -3.184501 6.970826 18 6 0 3.544344 -2.347787 6.066429 19 1 0 3.371245 -2.492702 5.009182 20 1 0 2.255406 -3.970180 6.637041 21 7 0 2.491981 -3.889066 9.290777 22 8 0 2.732078 -3.731509 10.487284 23 8 0 1.720639 -4.744785 8.858804 24 1 0 4.203890 -1.925282 9.856422 25 1 0 5.342900 -0.450397 8.230721 26 1 0 6.139875 -0.184654 5.936812 27 1 0 5.612836 0.560542 3.849884 28 1 0 2.212292 0.039019 5.306830 29 1 0 0.159850 0.042416 3.953764 30 1 0 -1.046640 -0.005097 -0.294450 31 1 0 0.487252 0.893074 -0.394461 32 1 0 0.492675 -0.894344 -0.391258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427273 0.000000 3 C 2.395139 1.359324 0.000000 4 C 3.655060 2.340033 1.400904 0.000000 5 C 4.807548 3.617020 2.413987 1.380767 0.000000 6 C 5.073065 4.176952 2.820621 2.429301 1.406093 7 C 4.226027 3.682695 2.406318 2.766682 2.395999 8 C 2.836598 2.440068 1.395453 2.414104 2.784649 9 H 2.549204 2.735275 2.162497 3.403358 3.865062 10 H 4.870477 4.566971 3.382376 3.850961 3.383043 11 C 6.501158 5.643210 4.286115 3.792848 2.532966 12 C 7.605722 6.631327 5.303653 4.561909 3.199709 13 C 7.967579 6.854162 5.630266 4.661575 3.386246 14 C 9.229316 8.046002 6.862606 5.769802 4.516492 15 C 9.884073 8.639165 7.569872 6.393073 5.295544 16 C 9.404207 8.167601 7.215117 6.069907 5.168505 17 C 8.198991 7.027122 6.088235 5.063283 4.255005 18 C 7.406733 6.292363 5.191869 4.255858 3.240446 19 H 6.531160 5.514430 4.422171 3.695110 2.833757 20 H 8.054580 6.927500 6.139282 5.209041 4.650343 21 N 10.374249 9.119394 8.297965 7.134391 6.391782 22 O 11.460428 10.171694 9.329015 8.108682 7.304349 23 O 10.194188 8.983179 8.294177 7.209218 6.659685 24 H 10.886047 9.613486 8.560882 7.342264 6.251236 25 H 9.822438 8.661762 7.435301 6.368335 5.054959 26 H 8.542258 7.619872 6.276276 5.583595 4.216616 27 H 6.829204 6.138720 4.793712 4.529753 3.389899 28 H 5.748839 4.465399 3.386748 2.125832 1.082067 29 H 3.956219 2.530865 2.143470 1.083050 2.147834 30 H 1.087158 2.015646 3.262723 4.354767 5.620027 31 H 1.092875 2.087036 2.720933 4.021120 5.039929 32 H 1.092852 2.087026 2.717681 4.024093 5.037902 6 7 8 9 10 6 C 0.000000 7 C 1.399303 0.000000 8 C 2.441269 1.390779 0.000000 9 H 3.409097 2.139120 1.080624 0.000000 10 H 2.148386 1.084422 2.135039 2.441280 0.000000 11 C 1.466850 2.468648 3.764209 4.607724 2.659523 12 C 2.565795 3.729517 4.961876 5.851639 3.934016 13 C 3.282517 4.558990 5.585498 6.552892 4.972625 14 C 4.559237 5.884751 6.908832 7.899809 6.284340 15 C 5.577893 6.900455 7.788929 8.799730 7.391741 16 C 5.602149 6.834228 7.550565 8.540114 7.414020 17 C 4.660020 5.767043 6.395605 7.344015 6.373332 18 C 3.384017 4.513733 5.299728 6.249457 5.058924 19 H 2.850389 3.756420 4.448391 5.339353 4.313429 20 H 5.145528 6.097315 6.539226 7.429091 6.745502 21 N 6.953146 8.151492 8.756613 9.735861 8.773740 22 O 7.855063 9.117149 9.785703 10.789148 9.715383 23 O 7.296401 8.380534 8.831658 9.762851 9.046713 24 H 6.557207 7.902319 8.806053 9.826944 8.377888 25 H 4.965803 6.276813 7.392461 8.364340 6.577910 26 H 3.475542 4.508427 5.820788 6.642120 4.511341 27 H 2.146907 2.650223 4.018726 4.686863 2.437653 28 H 2.159046 3.383387 3.866285 4.946692 4.287501 29 H 3.413738 3.849409 3.388388 4.292363 4.933518 30 H 6.041386 5.280017 3.897290 3.629920 5.954427 31 H 5.132306 4.156290 2.827513 2.345982 4.666057 32 H 5.122697 4.156067 2.824698 2.348512 4.671599 11 12 13 14 15 11 C 0.000000 12 C 1.347142 0.000000 13 C 2.560420 1.467493 0.000000 14 C 3.727464 2.471782 1.405848 0.000000 15 C 4.949404 3.756236 2.433591 1.383621 0.000000 16 C 5.265709 4.253450 2.787683 2.387918 1.390819 17 C 4.550559 3.789477 2.428837 2.782721 2.427377 18 C 3.185828 2.527177 1.405899 2.410515 2.790034 19 H 2.974501 2.760321 2.157190 3.394649 3.870883 20 H 5.262542 4.672615 3.412413 3.862674 3.399745 21 N 6.708304 5.712767 4.247136 3.722535 2.459877 22 O 7.480257 6.378423 4.950392 4.107286 2.725131 23 O 7.248885 6.396086 4.947974 4.698251 3.561519 24 H 5.860387 4.623280 3.417097 2.152147 1.080175 25 H 3.930636 2.662694 2.154150 1.083322 2.133451 26 H 2.064313 1.086417 2.145827 2.649596 4.006436 27 H 1.087244 2.057322 3.468102 4.502533 5.805149 28 H 2.772013 2.996164 2.855595 3.760164 4.444719 29 H 4.677288 5.274857 5.145389 6.097336 6.534851 30 H 7.490672 8.550134 8.816717 10.037474 10.605969 31 H 6.493379 7.697269 8.239504 9.498709 10.273758 32 H 6.494290 7.583382 7.939899 9.263086 9.909221 16 17 18 19 20 16 C 0.000000 17 C 1.392732 0.000000 18 C 2.392581 1.382427 0.000000 19 H 3.369999 2.128996 1.081080 0.000000 20 H 2.145430 1.080240 2.149213 2.465352 0.000000 21 N 1.459464 2.461616 3.725511 4.588572 2.665495 22 O 2.311500 3.563570 4.703023 5.652679 3.886972 23 O 2.311206 2.726012 4.107171 4.755624 2.412928 24 H 2.145205 3.401087 3.870086 4.950858 4.282828 25 H 3.369353 3.865978 3.393974 4.293803 4.945837 26 H 4.757186 4.522468 3.381232 3.721947 5.468969 27 H 6.235895 5.570555 4.201203 3.961187 6.290311 28 H 4.399421 3.695554 2.836934 2.800245 4.224333 29 H 6.122336 5.207653 4.650937 4.225374 5.262343 30 H 10.056285 8.866021 8.186947 7.337193 8.641236 31 H 9.926247 8.762398 7.848063 6.998589 8.730385 32 H 9.363707 8.082346 7.288820 6.325004 7.871784 21 22 23 24 25 21 N 0.000000 22 O 1.230488 0.000000 23 O 1.230376 2.168337 0.000000 24 H 2.665902 2.413851 3.887335 0.000000 25 H 4.590850 4.761740 5.653055 2.472960 0.000000 26 H 6.186993 6.700751 6.990170 4.705440 2.442910 27 H 7.690388 8.412821 8.269520 6.651537 4.504064 28 H 5.601777 6.428388 5.978546 5.340761 4.311540 29 H 7.027026 7.971559 7.029421 7.420745 6.737895 30 H 10.930857 12.017098 10.672606 11.588588 10.663163 31 H 10.985975 12.034882 10.905485 11.262199 9.988794 32 H 10.329927 11.463295 10.094426 10.947644 9.902540 26 27 28 29 30 26 H 0.000000 27 H 2.277796 0.000000 28 H 3.984071 3.736092 0.000000 29 H 6.304343 5.478531 2.458315 0.000000 30 H 9.513509 7.864100 6.480502 4.416469 0.000000 31 H 8.555622 6.663082 6.017466 4.442733 1.780319 32 H 8.511110 6.805882 6.024654 4.457299 1.780344 31 32 31 H 0.000000 32 H 1.787428 0.000000 Stoichiometry C15H13NO3 Framework group C1[X(C15H13NO3)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.851935 -1.832887 -0.182385 2 8 0 -4.579747 -1.833834 0.464643 3 6 0 -3.754529 -0.770495 0.274676 4 6 0 -2.524738 -0.822258 0.943604 5 6 0 -1.612119 0.205136 0.809049 6 6 0 -1.886995 1.326184 0.006060 7 6 0 -3.136240 1.375015 -0.622471 8 6 0 -4.060286 0.341600 -0.510847 9 1 0 -5.006923 0.419305 -1.026200 10 1 0 -3.392560 2.239854 -1.224405 11 6 0 -0.975399 2.466245 -0.138523 12 6 0 0.369402 2.541733 -0.114004 13 6 0 1.390141 1.487670 -0.089952 14 6 0 2.621219 1.754956 0.534079 15 6 0 3.641203 0.820191 0.550013 16 6 0 3.441912 -0.399500 -0.087965 17 6 0 2.247472 -0.688931 -0.743132 18 6 0 1.233708 0.250951 -0.740035 19 1 0 0.313135 0.032593 -1.263101 20 1 0 2.128976 -1.634902 -1.251086 21 7 0 4.512440 -1.391456 -0.082884 22 8 0 5.565986 -1.107882 0.486086 23 8 0 4.311943 -2.466513 -0.646689 24 1 0 4.580806 1.024463 1.042148 25 1 0 2.772715 2.711423 1.019678 26 1 0 0.784107 3.545788 -0.127964 27 1 0 -1.485923 3.417738 -0.265512 28 1 0 -0.678482 0.148722 1.353115 29 1 0 -2.310482 -1.676394 1.574113 30 1 0 -6.329997 -2.766303 0.104150 31 1 0 -6.463724 -0.991686 0.152979 32 1 0 -5.741092 -1.798245 -1.269050 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7644993 0.1565228 0.1352332 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1273.7796565234 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 591 RedAO= T EigKep= 1.06D-06 NBF= 591 NBsUse= 590 1.00D-06 EigRej= 6.74D-07 NBFU= 590 Initial guess from the checkpoint file: "/scratch/webmo-1704971/238648/Gau-101930.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000105 0.000064 -0.000001 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. Inv3: Mode=1 IEnd= 18975675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1965 883. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2512 238. Error on total polarization charges = 0.01659 SCF Done: E(RB3LYP) = -859.993499166 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003199 0.000001001 0.000022417 2 8 -0.000018965 -0.000003590 -0.000025666 3 6 0.000018064 0.000007331 0.000028004 4 6 -0.000015113 -0.000003317 -0.000028860 5 6 0.000053010 -0.000038861 0.000028082 6 6 -0.000034667 -0.000023519 -0.000031018 7 6 0.000002906 -0.000020972 0.000006097 8 6 -0.000004979 -0.000000547 0.000006013 9 1 -0.000000427 -0.000001978 -0.000000851 10 1 -0.000000495 -0.000004215 -0.000003061 11 6 0.000035989 0.000003667 0.000066655 12 6 -0.000010557 0.000008284 -0.000077016 13 6 -0.000028286 -0.000016858 0.000019253 14 6 -0.000009561 0.000017221 -0.000009175 15 6 -0.000005006 -0.000012001 0.000005099 16 6 0.000049460 0.000016099 -0.000052912 17 6 -0.000007480 -0.000014129 0.000036824 18 6 0.000003133 0.000078040 -0.000033436 19 1 -0.000008796 0.000022203 -0.000028796 20 1 0.000000431 0.000005185 0.000002756 21 7 -0.000121369 0.000027450 0.000056933 22 8 0.000016939 -0.000041902 -0.000039877 23 8 0.000049942 0.000005793 0.000028907 24 1 0.000001162 -0.000000292 -0.000004289 25 1 0.000000182 0.000004056 -0.000001200 26 1 0.000014748 -0.000014076 -0.000007139 27 1 0.000000985 0.000021934 0.000009089 28 1 0.000018388 -0.000022242 0.000032552 29 1 0.000003453 0.000001371 -0.000000704 30 1 -0.000001713 0.000000133 -0.000000684 31 1 0.000001691 0.000002475 -0.000002596 32 1 0.000000132 -0.000003742 -0.000001402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121369 RMS 0.000027133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277111 RMS 0.000047448 Search for a local minimum. Step number 4 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 DE= 1.79D-07 DEPred=-4.04D-07 R=-4.43D-01 Trust test=-4.43D-01 RLast= 6.77D-03 DXMaxT set to 7.50D-02 ITU= -1 1 -1 0 Eigenvalues --- 0.00820 0.01162 0.01330 0.01380 0.01773 Eigenvalues --- 0.01827 0.01886 0.02007 0.02019 0.02057 Eigenvalues --- 0.02089 0.02125 0.02145 0.02148 0.02155 Eigenvalues --- 0.02173 0.02182 0.02186 0.02199 0.02218 Eigenvalues --- 0.02222 0.02230 0.02248 0.02260 0.02265 Eigenvalues --- 0.03742 0.09653 0.10064 0.10654 0.15925 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16018 0.16061 0.21924 0.21998 0.22003 Eigenvalues --- 0.22546 0.22944 0.23411 0.23964 0.24352 Eigenvalues --- 0.24837 0.24976 0.24998 0.25000 0.25000 Eigenvalues --- 0.25183 0.34481 0.34484 0.34826 0.35144 Eigenvalues --- 0.35149 0.35250 0.35463 0.35584 0.35633 Eigenvalues --- 0.35729 0.35853 0.35919 0.35968 0.35977 Eigenvalues --- 0.36088 0.36350 0.40237 0.41354 0.41704 Eigenvalues --- 0.42233 0.42399 0.43592 0.45588 0.45689 Eigenvalues --- 0.45780 0.46089 0.46633 0.47534 0.48408 Eigenvalues --- 0.48662 0.53041 0.58684 0.89986 0.90871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-9.90929844D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.65210 0.34790 Iteration 1 RMS(Cart)= 0.00210371 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69715 -0.00002 0.00004 -0.00007 -0.00004 2.69712 R2 2.05443 0.00000 -0.00000 0.00000 0.00000 2.05443 R3 2.06523 0.00000 -0.00000 0.00001 0.00001 2.06524 R4 2.06519 0.00000 -0.00000 0.00001 0.00001 2.06520 R5 2.56875 0.00002 -0.00002 0.00004 0.00002 2.56877 R6 2.64732 -0.00001 0.00001 -0.00003 -0.00002 2.64731 R7 2.63702 0.00001 0.00001 -0.00001 0.00000 2.63702 R8 2.60927 0.00002 -0.00000 0.00002 0.00001 2.60928 R9 2.04667 -0.00000 -0.00000 -0.00000 -0.00000 2.04666 R10 2.65713 -0.00004 -0.00000 -0.00003 -0.00003 2.65710 R11 2.04481 0.00003 0.00001 0.00001 0.00002 2.04483 R12 2.64430 -0.00002 0.00002 -0.00005 -0.00003 2.64427 R13 2.77195 -0.00003 -0.00005 0.00005 -0.00000 2.77194 R14 2.62819 0.00000 -0.00001 0.00002 0.00001 2.62820 R15 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 R16 2.04208 0.00000 0.00001 -0.00001 -0.00000 2.04208 R17 2.54573 -0.00014 -0.00002 -0.00007 -0.00008 2.54565 R18 2.05459 0.00001 0.00000 0.00000 0.00001 2.05460 R19 2.77316 -0.00003 -0.00005 0.00004 -0.00001 2.77315 R20 2.05303 0.00001 0.00000 0.00000 0.00001 2.05304 R21 2.65667 -0.00001 0.00001 -0.00002 -0.00002 2.65665 R22 2.65676 -0.00005 0.00000 -0.00004 -0.00004 2.65672 R23 2.61466 0.00001 -0.00003 0.00006 0.00003 2.61470 R24 2.04718 0.00000 0.00001 -0.00001 -0.00000 2.04718 R25 2.62827 0.00000 0.00004 -0.00006 -0.00002 2.62825 R26 2.04123 -0.00000 0.00001 -0.00002 -0.00001 2.04123 R27 2.63188 -0.00001 0.00003 -0.00005 -0.00002 2.63186 R28 2.75799 0.00006 -0.00006 0.00016 0.00009 2.75808 R29 2.61241 0.00003 -0.00003 0.00006 0.00004 2.61244 R30 2.04136 -0.00000 0.00001 -0.00002 -0.00001 2.04135 R31 2.04294 0.00003 0.00001 0.00001 0.00002 2.04297 R32 2.32528 -0.00004 0.00002 -0.00005 -0.00003 2.32525 R33 2.32507 -0.00004 0.00002 -0.00006 -0.00003 2.32504 A1 1.84617 0.00000 0.00002 -0.00002 -0.00001 1.84616 A2 1.93946 0.00000 -0.00001 0.00002 0.00001 1.93947 A3 1.93947 0.00000 -0.00002 0.00002 0.00001 1.93948 A4 1.91115 -0.00000 -0.00000 0.00000 0.00000 1.91115 A5 1.91122 -0.00000 0.00000 -0.00000 -0.00000 1.91122 A6 1.91506 -0.00000 0.00001 -0.00002 -0.00001 1.91506 A7 2.06831 -0.00000 0.00000 -0.00001 -0.00001 2.06830 A8 2.02338 -0.00000 0.00001 -0.00002 -0.00001 2.02337 A9 2.17616 -0.00000 -0.00001 0.00000 -0.00000 2.17616 A10 2.08356 0.00001 -0.00000 0.00002 0.00002 2.08357 A11 2.10156 -0.00001 0.00001 -0.00002 -0.00001 2.10155 A12 2.07234 0.00000 -0.00001 0.00002 0.00001 2.07235 A13 2.10922 0.00000 -0.00000 0.00001 0.00001 2.10923 A14 2.11727 -0.00001 -0.00001 -0.00001 -0.00002 2.11725 A15 2.07430 0.00003 0.00001 0.00005 0.00006 2.07435 A16 2.09137 -0.00001 0.00000 -0.00004 -0.00004 2.09134 A17 2.04751 0.00004 0.00001 0.00005 0.00006 2.04757 A18 2.15851 -0.00013 -0.00001 -0.00017 -0.00018 2.15833 A19 2.07536 0.00010 0.00002 0.00012 0.00014 2.07550 A20 2.13079 -0.00003 0.00000 -0.00004 -0.00004 2.13074 A21 2.08079 0.00001 -0.00000 0.00003 0.00003 2.08082 A22 2.07156 0.00001 0.00000 0.00002 0.00002 2.07158 A23 2.08491 0.00000 -0.00000 0.00001 0.00001 2.08492 A24 2.11496 -0.00000 -0.00000 -0.00000 -0.00000 2.11496 A25 2.08325 -0.00000 0.00000 -0.00001 -0.00000 2.08325 A26 2.29447 -0.00028 -0.00010 -0.00031 -0.00041 2.29406 A27 1.98218 0.00014 0.00006 0.00016 0.00022 1.98239 A28 2.00626 0.00013 0.00005 0.00015 0.00020 2.00645 A29 2.28420 -0.00025 -0.00013 -0.00023 -0.00036 2.28384 A30 2.01818 0.00013 0.00005 0.00013 0.00018 2.01836 A31 1.98070 0.00013 0.00007 0.00010 0.00018 1.98088 A32 2.07123 0.00008 0.00005 0.00005 0.00011 2.07134 A33 2.14941 -0.00011 -0.00005 -0.00007 -0.00012 2.14929 A34 2.06001 0.00003 0.00001 0.00004 0.00005 2.06006 A35 2.12023 -0.00002 -0.00001 -0.00001 -0.00003 2.12020 A36 2.08207 0.00001 0.00002 -0.00001 0.00000 2.08208 A37 2.08086 0.00001 -0.00000 0.00003 0.00002 2.08088 A38 2.07322 0.00000 0.00004 -0.00005 -0.00001 2.07321 A39 2.11617 0.00000 -0.00001 0.00001 0.00000 2.11617 A40 2.09379 -0.00000 -0.00003 0.00003 0.00001 2.09379 A41 2.11872 0.00000 -0.00005 0.00008 0.00003 2.11875 A42 2.08213 -0.00000 0.00003 -0.00004 -0.00002 2.08212 A43 2.08227 -0.00000 0.00002 -0.00004 -0.00001 2.08226 A44 2.07896 -0.00000 0.00003 -0.00004 -0.00001 2.07894 A45 2.09124 0.00000 -0.00002 0.00003 0.00001 2.09125 A46 2.11295 0.00000 -0.00000 0.00001 0.00000 2.11296 A47 2.11473 -0.00001 -0.00001 -0.00001 -0.00002 2.11471 A48 2.08995 -0.00001 0.00000 -0.00003 -0.00003 2.08992 A49 2.07835 0.00002 0.00001 0.00005 0.00006 2.07840 A50 2.06350 0.00001 0.00006 -0.00008 -0.00002 2.06347 A51 2.06320 0.00001 0.00006 -0.00008 -0.00002 2.06318 A52 2.15649 -0.00002 -0.00012 0.00016 0.00004 2.15653 D1 3.13750 0.00000 -0.00002 0.00004 0.00002 3.13751 D2 -1.07306 0.00000 -0.00002 0.00003 0.00001 -1.07304 D3 1.06478 0.00000 -0.00002 0.00004 0.00002 1.06479 D4 3.13256 0.00000 0.00004 -0.00004 0.00000 3.13257 D5 0.00492 -0.00000 0.00000 -0.00009 -0.00009 0.00483 D6 3.13438 -0.00000 0.00000 0.00000 0.00001 3.13438 D7 -0.01852 0.00000 0.00002 0.00002 0.00004 -0.01847 D8 -0.02038 0.00001 0.00004 0.00005 0.00009 -0.02028 D9 3.10992 0.00001 0.00006 0.00007 0.00013 3.11005 D10 3.13388 0.00000 0.00001 0.00001 0.00003 3.13391 D11 0.00353 0.00000 0.00001 -0.00001 -0.00001 0.00353 D12 0.00668 -0.00000 -0.00003 -0.00004 -0.00007 0.00661 D13 -3.12367 -0.00001 -0.00004 -0.00007 -0.00010 -3.12377 D14 0.00218 0.00000 0.00003 0.00003 0.00006 0.00224 D15 3.11996 0.00001 0.00007 0.00010 0.00017 3.12013 D16 -3.12787 0.00000 0.00001 0.00001 0.00002 -3.12784 D17 -0.01009 0.00001 0.00005 0.00009 0.00014 -0.00996 D18 0.02872 -0.00001 -0.00012 -0.00011 -0.00023 0.02849 D19 3.10488 0.00001 0.00010 0.00008 0.00018 3.10506 D20 -3.08883 -0.00002 -0.00015 -0.00019 -0.00034 -3.08917 D21 -0.01267 0.00001 0.00006 0.00000 0.00007 -0.01260 D22 -0.04294 0.00002 0.00013 0.00013 0.00026 -0.04268 D23 3.10908 0.00001 0.00010 0.00009 0.00019 3.10927 D24 -3.12232 -0.00000 -0.00008 -0.00005 -0.00012 -3.12245 D25 0.02969 -0.00001 -0.00011 -0.00009 -0.00019 0.02950 D26 0.56116 -0.00005 -0.00096 0.00019 -0.00077 0.56039 D27 -2.55322 -0.00005 -0.00098 0.00005 -0.00092 -2.55414 D28 -2.64685 -0.00002 -0.00074 0.00039 -0.00035 -2.64720 D29 0.52196 -0.00003 -0.00076 0.00025 -0.00051 0.52145 D30 0.02578 -0.00001 -0.00006 -0.00005 -0.00011 0.02567 D31 -3.12685 -0.00001 -0.00005 -0.00003 -0.00008 -3.12693 D32 -3.12619 -0.00000 -0.00003 -0.00001 -0.00004 -3.12623 D33 0.00437 -0.00000 -0.00002 0.00001 -0.00001 0.00436 D34 0.14225 -0.00008 -0.00034 -0.00058 -0.00092 0.14133 D35 -3.01640 -0.00007 -0.00027 -0.00048 -0.00075 -3.01715 D36 -3.02685 -0.00007 -0.00032 -0.00044 -0.00076 -3.02762 D37 0.09768 -0.00006 -0.00025 -0.00034 -0.00059 0.09708 D38 -2.63131 -0.00002 -0.00042 -0.00022 -0.00064 -2.63195 D39 0.58822 -0.00005 -0.00062 -0.00048 -0.00110 0.58713 D40 0.52706 -0.00003 -0.00050 -0.00032 -0.00081 0.52624 D41 -2.53659 -0.00006 -0.00069 -0.00058 -0.00127 -2.53786 D42 -3.10192 -0.00000 -0.00007 -0.00009 -0.00015 -3.10208 D43 0.04742 -0.00001 -0.00009 -0.00014 -0.00023 0.04720 D44 -0.03425 0.00002 0.00012 0.00015 0.00027 -0.03398 D45 3.11510 0.00001 0.00009 0.00010 0.00020 3.11529 D46 3.08817 0.00002 0.00007 0.00019 0.00026 3.08843 D47 -0.03437 0.00001 0.00004 0.00010 0.00014 -0.03423 D48 0.02405 -0.00001 -0.00013 -0.00007 -0.00020 0.02385 D49 -3.09849 -0.00002 -0.00016 -0.00016 -0.00032 -3.09881 D50 0.01908 -0.00001 -0.00004 -0.00013 -0.00016 0.01892 D51 -3.12697 -0.00001 -0.00003 -0.00007 -0.00010 -3.12707 D52 -3.13026 -0.00000 -0.00001 -0.00008 -0.00009 -3.13035 D53 0.00687 -0.00000 -0.00000 -0.00002 -0.00003 0.00685 D54 0.00707 -0.00000 -0.00004 0.00001 -0.00003 0.00704 D55 3.13711 0.00000 0.00000 0.00005 0.00005 3.13717 D56 -3.13012 -0.00000 -0.00005 -0.00004 -0.00009 -3.13021 D57 -0.00008 -0.00000 -0.00000 -0.00000 -0.00001 -0.00008 D58 -0.01690 0.00000 0.00003 0.00007 0.00010 -0.01680 D59 3.11541 0.00001 0.00006 0.00007 0.00012 3.11554 D60 3.13624 -0.00000 -0.00001 0.00003 0.00002 3.13626 D61 -0.01463 0.00000 0.00002 0.00003 0.00004 -0.01459 D62 -0.00587 -0.00005 0.00021 -0.00080 -0.00059 -0.00646 D63 3.13448 0.00003 0.00046 -0.00074 -0.00028 3.13420 D64 3.12442 -0.00004 0.00025 -0.00076 -0.00051 3.12391 D65 -0.01841 0.00004 0.00050 -0.00070 -0.00020 -0.01861 D66 0.00080 0.00000 0.00006 -0.00004 0.00002 0.00082 D67 3.12347 0.00001 0.00009 0.00005 0.00014 3.12360 D68 -3.13139 -0.00000 0.00003 -0.00004 -0.00001 -3.13140 D69 -0.00873 0.00001 0.00006 0.00005 0.00011 -0.00862 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.007383 0.001800 NO RMS Displacement 0.002104 0.001200 NO Predicted change in Energy=-4.954688D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000640 -0.002857 0.002544 2 8 0 -0.000010 -0.001237 1.429797 3 6 0 1.194826 -0.000523 2.077995 4 6 0 1.132542 0.012435 3.477445 5 6 0 2.291027 0.005653 4.228712 6 6 0 3.557612 -0.011587 3.618374 7 6 0 3.596926 0.013828 2.219869 8 6 0 2.439993 0.004282 1.448055 9 1 0 2.521813 0.011080 0.370555 10 1 0 4.557794 0.032089 1.717503 11 6 0 4.820152 0.025121 4.364221 12 6 0 5.155077 -0.462032 5.574667 13 6 0 4.416280 -1.331650 6.497418 14 6 0 4.656584 -1.210192 7.877232 15 6 0 4.027020 -2.031880 8.795344 16 6 0 3.155799 -3.011360 8.330645 17 6 0 2.915697 -3.182217 6.969460 18 6 0 3.543495 -2.345638 6.065489 19 1 0 3.369893 -2.489462 5.008165 20 1 0 2.252637 -3.966812 6.635287 21 7 0 2.489979 -3.887919 9.289030 22 8 0 2.730997 -3.731850 10.485530 23 8 0 1.717324 -4.742215 8.856635 24 1 0 4.204324 -1.926534 9.855642 25 1 0 5.344673 -0.451784 8.230697 26 1 0 6.141015 -0.184423 5.936839 27 1 0 5.613680 0.561791 3.850019 28 1 0 2.213896 0.036318 5.307603 29 1 0 0.160922 0.038509 3.955218 30 1 0 -1.046964 -0.007441 -0.292581 31 1 0 0.485940 0.892428 -0.392535 32 1 0 0.493266 -0.894987 -0.390515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427254 0.000000 3 C 2.395129 1.359336 0.000000 4 C 3.655034 2.340026 1.400895 0.000000 5 C 4.807526 3.617018 2.413975 1.380773 0.000000 6 C 5.073013 4.176919 2.820576 2.429280 1.406075 7 C 4.226025 3.682714 2.406329 2.766710 2.396015 8 C 2.836590 2.440078 1.395453 2.414108 2.784645 9 H 2.549195 2.735276 2.162494 3.403357 3.865057 10 H 4.870485 4.566997 3.382391 3.850990 3.383060 11 C 6.501157 5.643182 4.286079 3.792756 2.532828 12 C 7.605315 6.630777 5.303140 4.561167 3.198923 13 C 7.966069 6.852328 5.628585 4.659371 3.384097 14 C 9.228115 8.044555 6.861357 5.768173 4.515068 15 C 9.881918 8.636652 7.567728 6.390405 5.293330 16 C 9.400610 8.163436 7.211532 6.065514 5.164887 17 C 8.194588 7.021955 6.083667 5.057629 4.250227 18 C 7.403298 6.288266 5.188055 4.251020 3.235892 19 H 6.526863 5.509286 4.417197 3.688947 2.827914 20 H 8.048818 6.920790 6.133459 5.202017 4.644734 21 N 10.369943 9.114488 8.293871 7.129511 6.387982 22 O 11.456886 10.167703 9.325732 8.104813 7.301389 23 O 10.188614 8.976861 8.288945 7.203080 6.655003 24 H 10.884199 9.611350 8.559111 7.340085 6.249512 25 H 9.822241 8.661459 7.435093 6.367963 5.054690 26 H 8.542175 7.619657 6.276089 5.583205 4.216188 27 H 6.829530 6.139055 4.794011 4.530033 3.390092 28 H 5.748857 4.465442 3.386773 2.125883 1.082080 29 H 3.956191 2.530856 2.143466 1.083048 2.147842 30 H 1.087158 2.015623 3.262714 4.354737 5.620004 31 H 1.092879 2.087027 2.720919 4.021098 5.039904 32 H 1.092856 2.087018 2.717682 4.024078 5.037892 6 7 8 9 10 6 C 0.000000 7 C 1.399288 0.000000 8 C 2.441231 1.390784 0.000000 9 H 3.409064 2.139120 1.080623 0.000000 10 H 2.148390 1.084422 2.135054 2.441296 0.000000 11 C 1.466848 2.468736 3.764255 4.607811 2.659698 12 C 2.565518 3.729471 4.961659 5.851555 3.934287 13 C 3.281581 4.558408 5.584487 6.552127 4.972665 14 C 4.558757 5.884459 6.908150 7.899300 6.284527 15 C 5.577002 6.899766 7.787635 8.798658 7.391719 16 C 5.600500 6.832858 7.548280 8.538156 7.413624 17 C 4.657760 5.765188 6.392651 7.341514 6.372699 18 C 3.381770 4.512065 5.297220 6.247417 5.058396 19 H 2.847214 3.754012 4.444981 5.336607 4.312515 20 H 5.142814 6.094959 6.535447 7.425830 6.744594 21 N 6.951413 8.149970 8.754006 9.733571 8.773274 22 O 7.853757 9.115981 9.783626 10.787307 9.715077 23 O 7.294168 8.378516 8.828281 9.759845 9.045963 24 H 6.556583 7.901834 8.805023 9.826091 8.377974 25 H 4.965973 6.277059 7.392523 8.364485 6.578374 26 H 3.475504 4.508610 5.820856 6.642316 4.511792 27 H 2.147053 2.650462 4.019022 4.687173 2.437848 28 H 2.159019 3.383398 3.866298 4.946705 4.287504 29 H 3.413719 3.849437 3.388393 4.292362 4.933547 30 H 6.041333 5.280016 3.897284 3.629912 5.954436 31 H 5.132232 4.156299 2.827526 2.346031 4.666095 32 H 5.122676 4.156051 2.824672 2.348444 4.671574 11 12 13 14 15 11 C 0.000000 12 C 1.347098 0.000000 13 C 2.560170 1.467490 0.000000 14 C 3.727465 2.471850 1.405839 0.000000 15 C 4.949259 3.756287 2.433579 1.383637 0.000000 16 C 5.265245 4.253422 2.787644 2.387917 1.390810 17 C 4.549861 3.789417 2.428821 2.782737 2.427379 18 C 3.185069 2.527069 1.405876 2.410523 2.790044 19 H 2.973389 2.760123 2.157158 3.394650 3.870907 20 H 5.261692 4.672532 3.412394 3.862686 3.399741 21 N 6.707856 5.712788 4.247146 3.722577 2.459899 22 O 7.479962 6.378436 4.950371 4.107295 2.725125 23 O 7.248229 6.396048 4.947951 4.698263 3.561512 24 H 5.860368 4.623358 3.417087 2.152160 1.080170 25 H 3.930929 2.662808 2.154144 1.083322 2.133481 26 H 2.064393 1.086420 2.145947 2.649690 4.006634 27 H 1.087247 2.057412 3.468085 4.502710 5.805244 28 H 2.771762 2.995032 2.852628 3.758125 4.441755 29 H 4.677166 5.273968 5.142780 6.095278 6.531465 30 H 7.490655 8.549653 8.815024 10.036080 10.603492 31 H 6.493408 7.696942 8.238055 9.497596 10.271706 32 H 6.494310 7.583096 7.938787 9.262193 9.907570 16 17 18 19 20 16 C 0.000000 17 C 1.392719 0.000000 18 C 2.392577 1.382446 0.000000 19 H 3.370028 2.129056 1.081091 0.000000 20 H 2.145420 1.080235 2.149229 2.465431 0.000000 21 N 1.459512 2.461637 3.725553 4.588653 2.665503 22 O 2.311513 3.563560 4.703031 5.652720 3.886953 23 O 2.311220 2.726009 4.107186 4.755692 2.412923 24 H 2.145196 3.401080 3.870091 4.950878 4.282814 25 H 3.369360 3.865994 3.393973 4.293787 4.945851 26 H 4.757456 4.522803 3.381496 3.722198 5.469349 27 H 6.235752 5.570245 4.200848 3.960560 6.289879 28 H 4.394804 3.689615 2.831243 2.793842 4.217735 29 H 6.116809 5.200722 4.645341 4.218629 5.253631 30 H 10.052203 8.861102 8.183186 7.332596 8.634775 31 H 9.922782 8.758164 7.844730 6.994422 8.724891 32 H 9.360917 8.078913 7.286170 6.321636 7.867236 21 22 23 24 25 21 N 0.000000 22 O 1.230471 0.000000 23 O 1.230359 2.168333 0.000000 24 H 2.665907 2.413839 3.887318 0.000000 25 H 4.590901 4.761765 5.653075 2.473000 0.000000 26 H 6.187336 6.700974 6.990545 4.705607 2.442832 27 H 7.690272 8.412802 8.269237 6.651734 4.504447 28 H 5.597108 6.424750 5.972988 5.338468 4.310972 29 H 7.020747 7.966547 7.021510 7.417917 6.737312 30 H 10.925902 12.012989 10.666186 11.586430 10.662867 31 H 10.981831 12.031481 10.900123 11.260465 9.988710 32 H 10.326573 11.460524 10.090058 10.946222 9.902418 26 27 28 29 30 26 H 0.000000 27 H 2.278100 0.000000 28 H 3.983331 3.736202 0.000000 29 H 6.303811 5.478819 2.458384 0.000000 30 H 9.513361 7.864435 6.480524 4.416435 0.000000 31 H 8.555727 6.663506 6.017503 4.442722 1.780323 32 H 8.511016 6.806099 6.024654 4.457271 1.780347 31 32 31 H 0.000000 32 H 1.787431 0.000000 Stoichiometry C15H13NO3 Framework group C1[X(C15H13NO3)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.849756 -1.833949 -0.181944 2 8 0 -4.576993 -1.834893 0.463909 3 6 0 -3.752529 -0.770887 0.274321 4 6 0 -2.522105 -0.822704 0.942062 5 6 0 -1.610177 0.205346 0.807773 6 6 0 -1.886463 1.327115 0.006306 7 6 0 -3.136206 1.375877 -0.621206 8 6 0 -4.059582 0.341832 -0.509813 9 1 0 -5.006697 0.419517 -1.024286 10 1 0 -3.393503 2.241167 -1.222074 11 6 0 -0.975385 2.467633 -0.137910 12 6 0 0.369383 2.543092 -0.113856 13 6 0 1.389728 1.488649 -0.089901 14 6 0 2.621442 1.755736 0.532938 15 6 0 3.640916 0.820389 0.548760 16 6 0 3.440328 -0.399735 -0.087962 17 6 0 2.245130 -0.689090 -0.741752 18 6 0 1.231921 0.251419 -0.738627 19 1 0 0.310657 0.033112 -1.260520 20 1 0 2.125593 -1.635484 -1.248662 21 7 0 4.510306 -1.392355 -0.082928 22 8 0 5.564718 -1.108637 0.484328 23 8 0 4.308552 -2.467886 -0.645342 24 1 0 4.581064 1.024526 1.039898 25 1 0 2.773879 2.712518 1.017621 26 1 0 0.784287 3.547065 -0.128014 27 1 0 -1.486135 3.419100 -0.264199 28 1 0 -0.675910 0.148839 1.350773 29 1 0 -2.306786 -1.677416 1.571425 30 1 0 -6.327045 -2.767929 0.104047 31 1 0 -6.461700 -0.993433 0.154868 32 1 0 -5.739936 -1.798100 -1.268677 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7640874 0.1566639 0.1353045 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1273.9306627040 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 591 RedAO= T EigKep= 1.06D-06 NBF= 591 NBsUse= 590 1.00D-06 EigRej= 6.74D-07 NBFU= 590 Initial guess from the checkpoint file: "/scratch/webmo-1704971/238648/Gau-101930.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000022 -0.000049 0.000009 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. Inv3: Mode=1 IEnd= 18975675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1147. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2173 339. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1147. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2359 2351. Error on total polarization charges = 0.01659 SCF Done: E(RB3LYP) = -859.993499665 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003951 0.000000983 0.000011784 2 8 -0.000008114 -0.000001904 -0.000011700 3 6 0.000014827 0.000001594 0.000009794 4 6 -0.000002983 -0.000000353 -0.000006041 5 6 0.000009720 0.000006612 0.000004489 6 6 -0.000017903 -0.000010556 -0.000023967 7 6 0.000001906 -0.000006758 0.000010449 8 6 -0.000009460 -0.000001931 0.000001592 9 1 -0.000000813 -0.000001980 -0.000001762 10 1 -0.000000274 -0.000002812 -0.000002174 11 6 0.000018993 0.000004705 0.000023020 12 6 0.000002991 0.000001519 -0.000024346 13 6 -0.000012523 -0.000010513 0.000011967 14 6 0.000000217 0.000004101 -0.000011442 15 6 -0.000003885 -0.000002630 -0.000002315 16 6 0.000029747 0.000014664 -0.000026763 17 6 0.000004842 -0.000001090 0.000008251 18 6 0.000005637 0.000009035 -0.000003786 19 1 -0.000000267 0.000000642 -0.000000604 20 1 -0.000000961 0.000001783 0.000001935 21 7 -0.000062641 0.000023694 0.000025945 22 8 0.000001819 -0.000034481 -0.000020664 23 8 0.000025370 0.000002865 0.000029895 24 1 0.000001391 0.000000446 -0.000001327 25 1 0.000001713 0.000002554 -0.000000437 26 1 0.000002378 -0.000003961 -0.000000980 27 1 -0.000001613 0.000005155 0.000002274 28 1 0.000003857 -0.000000977 0.000002473 29 1 0.000001537 0.000001361 -0.000000534 30 1 -0.000001128 0.000000145 -0.000002580 31 1 0.000000655 0.000000293 -0.000001512 32 1 -0.000001085 -0.000002205 -0.000000934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062641 RMS 0.000012395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044989 RMS 0.000008287 Search for a local minimum. Step number 5 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 DE= -4.99D-07 DEPred=-4.95D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.22D-03 DXMaxT set to 7.50D-02 ITU= 0 -1 1 -1 0 Eigenvalues --- 0.00644 0.01122 0.01330 0.01354 0.01774 Eigenvalues --- 0.01827 0.01884 0.02008 0.02020 0.02057 Eigenvalues --- 0.02089 0.02125 0.02144 0.02148 0.02155 Eigenvalues --- 0.02173 0.02182 0.02186 0.02199 0.02217 Eigenvalues --- 0.02222 0.02230 0.02248 0.02259 0.02265 Eigenvalues --- 0.03784 0.10064 0.10654 0.11978 0.15864 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16015 0.16083 0.21666 0.21998 0.22003 Eigenvalues --- 0.22659 0.22945 0.23451 0.23986 0.24403 Eigenvalues --- 0.24687 0.24998 0.24999 0.25000 0.25007 Eigenvalues --- 0.27006 0.31954 0.34482 0.34486 0.35130 Eigenvalues --- 0.35146 0.35227 0.35463 0.35567 0.35618 Eigenvalues --- 0.35635 0.35826 0.35920 0.35966 0.35973 Eigenvalues --- 0.36099 0.36271 0.39998 0.41372 0.41715 Eigenvalues --- 0.42165 0.42326 0.42906 0.45502 0.45631 Eigenvalues --- 0.45750 0.45920 0.46652 0.47520 0.48343 Eigenvalues --- 0.48633 0.52952 0.57534 0.88744 0.90871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-9.05635466D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.13313 -0.39556 -0.73757 Iteration 1 RMS(Cart)= 0.00116664 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69712 -0.00001 -0.00011 0.00007 -0.00005 2.69707 R2 2.05443 0.00000 0.00000 0.00000 0.00001 2.05444 R3 2.06524 0.00000 0.00002 -0.00000 0.00001 2.06525 R4 2.06520 0.00000 0.00002 -0.00000 0.00001 2.06521 R5 2.56877 0.00001 0.00006 0.00000 0.00006 2.56883 R6 2.64731 -0.00000 -0.00004 0.00002 -0.00002 2.64729 R7 2.63702 -0.00001 -0.00002 -0.00001 -0.00003 2.63700 R8 2.60928 0.00000 0.00002 -0.00000 0.00002 2.60930 R9 2.04666 -0.00000 -0.00000 -0.00000 -0.00001 2.04666 R10 2.65710 -0.00001 -0.00003 -0.00000 -0.00003 2.65707 R11 2.04483 0.00000 -0.00000 0.00001 0.00001 2.04485 R12 2.64427 -0.00001 -0.00007 0.00002 -0.00005 2.64422 R13 2.77194 0.00001 0.00010 -0.00000 0.00010 2.77204 R14 2.62820 0.00000 0.00004 -0.00001 0.00003 2.62823 R15 2.04926 0.00000 -0.00001 0.00001 0.00000 2.04926 R16 2.04208 0.00000 -0.00001 0.00002 0.00000 2.04208 R17 2.54565 -0.00002 -0.00006 -0.00001 -0.00007 2.54558 R18 2.05460 0.00000 -0.00000 0.00000 -0.00000 2.05460 R19 2.77315 0.00001 0.00010 -0.00002 0.00008 2.77323 R20 2.05304 0.00000 -0.00000 0.00001 0.00000 2.05304 R21 2.65665 -0.00001 -0.00003 -0.00001 -0.00004 2.65661 R22 2.65672 -0.00001 -0.00005 0.00001 -0.00004 2.65668 R23 2.61470 0.00001 0.00010 -0.00006 0.00004 2.61474 R24 2.04718 0.00000 -0.00001 0.00002 0.00001 2.04719 R25 2.62825 -0.00000 -0.00010 0.00007 -0.00004 2.62821 R26 2.04123 -0.00000 -0.00003 0.00001 -0.00001 2.04121 R27 2.63186 -0.00000 -0.00009 0.00005 -0.00004 2.63182 R28 2.75808 0.00004 0.00024 0.00005 0.00029 2.75837 R29 2.61244 0.00001 0.00010 -0.00006 0.00004 2.61249 R30 2.04135 -0.00000 -0.00003 0.00002 -0.00001 2.04134 R31 2.04297 0.00000 -0.00000 0.00000 0.00000 2.04297 R32 2.32525 -0.00003 -0.00008 0.00000 -0.00008 2.32518 R33 2.32504 -0.00003 -0.00009 0.00001 -0.00008 2.32496 A1 1.84616 0.00000 -0.00004 0.00010 0.00006 1.84621 A2 1.93947 0.00000 0.00003 -0.00002 0.00001 1.93948 A3 1.93948 0.00000 0.00004 -0.00002 0.00002 1.93950 A4 1.91115 -0.00000 0.00000 -0.00002 -0.00002 1.91113 A5 1.91122 -0.00000 -0.00000 -0.00003 -0.00003 1.91119 A6 1.91506 -0.00000 -0.00003 -0.00001 -0.00004 1.91502 A7 2.06830 -0.00000 -0.00001 0.00001 -0.00000 2.06830 A8 2.02337 0.00000 -0.00004 0.00004 0.00001 2.02338 A9 2.17616 -0.00000 0.00001 -0.00004 -0.00003 2.17613 A10 2.08357 0.00000 0.00003 -0.00001 0.00002 2.08359 A11 2.10155 -0.00000 -0.00004 0.00002 -0.00002 2.10153 A12 2.07235 0.00000 0.00003 -0.00001 0.00001 2.07236 A13 2.10923 0.00000 0.00001 -0.00000 0.00001 2.10924 A14 2.11725 -0.00000 -0.00000 -0.00001 -0.00002 2.11724 A15 2.07435 0.00000 0.00004 0.00001 0.00005 2.07441 A16 2.09134 -0.00000 -0.00004 0.00000 -0.00004 2.09130 A17 2.04757 0.00000 0.00005 -0.00000 0.00005 2.04762 A18 2.15833 -0.00002 -0.00017 -0.00000 -0.00018 2.15815 A19 2.07550 0.00001 0.00012 0.00001 0.00013 2.07563 A20 2.13074 -0.00000 -0.00005 0.00002 -0.00004 2.13071 A21 2.08082 0.00000 0.00004 -0.00000 0.00004 2.08085 A22 2.07158 0.00000 0.00002 -0.00001 0.00000 2.07158 A23 2.08492 0.00000 0.00001 -0.00001 0.00000 2.08493 A24 2.11496 -0.00000 -0.00000 0.00000 -0.00000 2.11496 A25 2.08325 0.00000 -0.00001 0.00001 -0.00000 2.08325 A26 2.29406 -0.00002 -0.00025 0.00001 -0.00024 2.29383 A27 1.98239 0.00001 0.00013 -0.00001 0.00012 1.98251 A28 2.00645 0.00001 0.00012 -0.00001 0.00012 2.00657 A29 2.28384 -0.00001 -0.00014 0.00001 -0.00013 2.28371 A30 2.01836 0.00001 0.00009 -0.00000 0.00009 2.01845 A31 1.98088 0.00001 0.00004 -0.00001 0.00004 1.98092 A32 2.07134 0.00000 0.00000 -0.00000 0.00000 2.07134 A33 2.14929 -0.00000 -0.00003 0.00001 -0.00003 2.14926 A34 2.06006 0.00000 0.00003 -0.00000 0.00003 2.06009 A35 2.12020 -0.00000 -0.00000 -0.00001 -0.00001 2.12019 A36 2.08208 0.00000 -0.00003 0.00003 0.00000 2.08208 A37 2.08088 0.00000 0.00003 -0.00002 0.00001 2.08089 A38 2.07321 0.00000 -0.00009 0.00008 -0.00001 2.07320 A39 2.11617 -0.00000 0.00002 -0.00003 -0.00001 2.11616 A40 2.09379 -0.00000 0.00007 -0.00005 0.00002 2.09381 A41 2.11875 -0.00001 0.00015 -0.00012 0.00002 2.11878 A42 2.08212 0.00000 -0.00008 0.00007 -0.00001 2.08211 A43 2.08226 0.00000 -0.00007 0.00005 -0.00002 2.08224 A44 2.07894 0.00000 -0.00008 0.00007 -0.00001 2.07893 A45 2.09125 -0.00000 0.00006 -0.00004 0.00002 2.09126 A46 2.11296 -0.00000 0.00001 -0.00002 -0.00001 2.11295 A47 2.11471 -0.00000 -0.00001 -0.00000 -0.00001 2.11469 A48 2.08992 -0.00000 -0.00004 0.00003 -0.00001 2.08991 A49 2.07840 0.00000 0.00005 -0.00003 0.00002 2.07843 A50 2.06347 0.00002 -0.00015 0.00023 0.00009 2.06356 A51 2.06318 0.00002 -0.00015 0.00023 0.00008 2.06326 A52 2.15653 -0.00003 0.00030 -0.00046 -0.00016 2.15637 D1 3.13751 0.00000 0.00006 0.00002 0.00008 3.13759 D2 -1.07304 0.00000 0.00005 0.00004 0.00009 -1.07295 D3 1.06479 -0.00000 0.00006 0.00000 0.00007 1.06486 D4 3.13257 -0.00000 -0.00008 -0.00001 -0.00009 3.13248 D5 0.00483 -0.00000 -0.00010 -0.00002 -0.00012 0.00471 D6 3.13438 0.00000 0.00000 0.00000 0.00001 3.13439 D7 -0.01847 0.00000 -0.00000 0.00001 0.00001 -0.01847 D8 -0.02028 0.00000 0.00002 0.00001 0.00003 -0.02025 D9 3.11005 0.00000 0.00002 0.00001 0.00003 3.11007 D10 3.13391 -0.00000 0.00000 -0.00000 0.00000 3.13391 D11 0.00353 -0.00000 -0.00002 0.00001 -0.00002 0.00351 D12 0.00661 -0.00000 -0.00002 -0.00001 -0.00003 0.00659 D13 -3.12377 -0.00000 -0.00004 -0.00000 -0.00004 -3.12381 D14 0.00224 0.00000 -0.00000 -0.00001 -0.00001 0.00223 D15 3.12013 0.00000 0.00005 0.00002 0.00006 3.12020 D16 -3.12784 -0.00000 0.00000 -0.00001 -0.00001 -3.12786 D17 -0.00996 0.00000 0.00005 0.00001 0.00006 -0.00989 D18 0.02849 -0.00000 -0.00001 0.00001 -0.00001 0.02848 D19 3.10506 0.00000 -0.00001 0.00005 0.00004 3.10510 D20 -3.08917 -0.00000 -0.00007 -0.00002 -0.00009 -3.08926 D21 -0.01260 0.00000 -0.00006 0.00002 -0.00004 -0.01264 D22 -0.04268 0.00000 0.00002 -0.00001 0.00001 -0.04267 D23 3.10927 0.00000 0.00000 0.00003 0.00003 3.10930 D24 -3.12245 0.00000 0.00002 -0.00004 -0.00002 -3.12246 D25 0.02950 0.00000 0.00001 -0.00001 -0.00000 0.02950 D26 0.56039 0.00000 0.00117 0.00003 0.00120 0.56159 D27 -2.55414 0.00000 0.00103 0.00010 0.00113 -2.55301 D28 -2.64720 0.00001 0.00117 0.00007 0.00124 -2.64596 D29 0.52145 0.00001 0.00103 0.00014 0.00117 0.52262 D30 0.02567 0.00000 -0.00000 0.00001 0.00000 0.02567 D31 -3.12693 0.00000 0.00002 0.00000 0.00002 -3.12691 D32 -3.12623 -0.00000 0.00001 -0.00003 -0.00001 -3.12624 D33 0.00436 -0.00000 0.00003 -0.00003 0.00000 0.00436 D34 0.14133 -0.00000 -0.00032 0.00002 -0.00030 0.14103 D35 -3.01715 -0.00000 -0.00027 0.00007 -0.00020 -3.01736 D36 -3.02762 -0.00000 -0.00018 -0.00005 -0.00023 -3.02784 D37 0.09708 -0.00000 -0.00014 0.00001 -0.00013 0.09696 D38 -2.63195 0.00000 0.00017 0.00000 0.00018 -2.63178 D39 0.58713 -0.00000 0.00007 0.00003 0.00011 0.58723 D40 0.52624 -0.00000 0.00013 -0.00005 0.00008 0.52632 D41 -2.53786 -0.00000 0.00003 -0.00002 0.00001 -2.53785 D42 -3.10208 0.00000 -0.00003 0.00004 0.00001 -3.10207 D43 0.04720 0.00000 -0.00006 0.00006 -0.00001 0.04719 D44 -0.03398 0.00000 0.00006 0.00001 0.00007 -0.03391 D45 3.11529 0.00000 0.00003 0.00003 0.00006 3.11535 D46 3.08843 0.00000 0.00014 -0.00005 0.00010 3.08853 D47 -0.03423 0.00000 0.00008 -0.00002 0.00006 -0.03417 D48 0.02385 0.00000 0.00005 -0.00002 0.00003 0.02388 D49 -3.09881 -0.00000 -0.00002 0.00001 -0.00001 -3.09882 D50 0.01892 -0.00000 -0.00011 0.00000 -0.00010 0.01882 D51 -3.12707 -0.00000 -0.00005 -0.00001 -0.00006 -3.12713 D52 -3.13035 -0.00000 -0.00007 -0.00002 -0.00009 -3.13044 D53 0.00685 -0.00000 -0.00002 -0.00003 -0.00005 0.00680 D54 0.00704 0.00000 0.00005 -0.00001 0.00004 0.00708 D55 3.13717 0.00000 0.00005 -0.00000 0.00005 3.13722 D56 -3.13021 0.00000 -0.00000 -0.00000 -0.00000 -3.13021 D57 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D58 -0.01680 -0.00000 0.00005 0.00000 0.00005 -0.01675 D59 3.11554 -0.00000 0.00002 0.00000 0.00002 3.11556 D60 3.13626 -0.00000 0.00005 -0.00001 0.00004 3.13630 D61 -0.01459 -0.00000 0.00002 -0.00001 0.00001 -0.01458 D62 -0.00646 -0.00003 -0.00111 -0.00033 -0.00143 -0.00789 D63 3.13420 0.00002 -0.00130 0.00019 -0.00111 3.13310 D64 3.12391 -0.00003 -0.00110 -0.00032 -0.00142 3.12249 D65 -0.01861 0.00002 -0.00129 0.00019 -0.00109 -0.01971 D66 0.00082 -0.00000 -0.00010 0.00001 -0.00009 0.00074 D67 3.12360 0.00000 -0.00003 -0.00001 -0.00005 3.12356 D68 -3.13140 -0.00000 -0.00007 0.00001 -0.00005 -3.13145 D69 -0.00862 -0.00000 -0.00000 -0.00001 -0.00002 -0.00863 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004271 0.001800 NO RMS Displacement 0.001167 0.001200 YES Predicted change in Energy=-4.021173D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000833 -0.004085 0.003440 2 8 0 0.000021 -0.001438 1.430665 3 6 0 1.194984 -0.000525 2.078690 4 6 0 1.132934 0.013571 3.478129 5 6 0 2.291563 0.007089 4.229195 6 6 0 3.558007 -0.010988 3.618627 7 6 0 3.597117 0.013269 2.220123 8 6 0 2.440026 0.003411 1.448525 9 1 0 2.521648 0.009283 0.371003 10 1 0 4.557897 0.030833 1.717564 11 6 0 4.820620 0.025950 4.364446 12 6 0 5.155463 -0.461499 5.574757 13 6 0 4.416424 -1.331342 6.497166 14 6 0 4.656373 -1.210168 7.877045 15 6 0 4.026571 -2.032081 8.794826 16 6 0 3.155411 -3.011378 8.329684 17 6 0 2.915604 -3.181903 6.968425 18 6 0 3.543720 -2.345175 6.064780 19 1 0 3.370400 -2.488746 5.007375 20 1 0 2.252560 -3.966357 6.633908 21 7 0 2.489231 -3.888211 9.287801 22 8 0 2.731075 -3.733538 10.484274 23 8 0 1.715726 -4.741572 8.855201 24 1 0 4.203642 -1.926994 9.855183 25 1 0 5.344367 -0.451825 8.230845 26 1 0 6.141343 -0.183992 5.937167 27 1 0 5.614046 0.562926 3.850408 28 1 0 2.214694 0.038578 5.308088 29 1 0 0.161406 0.040284 3.956049 30 1 0 -1.047191 -0.008565 -0.291579 31 1 0 0.485971 0.890762 -0.392376 32 1 0 0.492751 -0.896640 -0.389077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427228 0.000000 3 C 2.395132 1.359366 0.000000 4 C 3.655024 2.340048 1.400884 0.000000 5 C 4.807516 3.617044 2.413962 1.380784 0.000000 6 C 5.072964 4.176905 2.820530 2.429264 1.406059 7 C 4.226018 3.682738 2.406332 2.766727 2.396014 8 C 2.836568 2.440076 1.395440 2.414101 2.784633 9 H 2.549154 2.735252 2.162482 3.403348 3.865047 10 H 4.870468 4.567011 3.382392 3.851008 3.383065 11 C 6.501206 5.643226 4.286095 3.792722 2.532742 12 C 7.605011 6.630516 5.302864 4.560952 3.198756 13 C 7.965064 6.851474 5.627759 4.658829 3.383804 14 C 9.227018 8.043535 6.860420 5.767376 4.514515 15 C 9.880346 8.635247 7.566478 6.389453 5.292774 16 C 9.398512 8.161660 7.209953 6.064513 5.164435 17 C 8.192383 7.020168 6.082039 5.056791 4.249997 18 C 7.401649 6.286965 5.186796 4.250452 3.235802 19 H 6.525191 5.508086 4.415979 3.688691 2.828188 20 H 8.046147 6.918689 6.131582 5.201186 4.644614 21 N 10.367556 9.112506 8.292192 7.128516 6.387639 22 O 11.455131 10.166369 9.324633 8.104378 7.301470 23 O 10.185482 8.974199 8.286724 7.201663 6.654420 24 H 10.882648 9.609927 8.557870 7.339064 6.248877 25 H 9.821498 8.660677 7.434383 6.367187 5.054050 26 H 8.542120 7.619562 6.275983 5.583016 4.215980 27 H 6.829899 6.139295 4.794222 4.529983 3.389886 28 H 5.748884 4.465511 3.386789 2.125930 1.082085 29 H 3.956187 2.530880 2.143461 1.083045 2.147854 30 H 1.087162 2.015646 3.262758 4.354782 5.620046 31 H 1.092886 2.087019 2.720893 4.021048 5.039837 32 H 1.092863 2.087014 2.717725 4.024127 5.037944 6 7 8 9 10 6 C 0.000000 7 C 1.399261 0.000000 8 C 2.441194 1.390798 0.000000 9 H 3.409034 2.139134 1.080625 0.000000 10 H 2.148387 1.084423 2.135067 2.441312 0.000000 11 C 1.466903 2.468854 3.764350 4.607943 2.659893 12 C 2.565399 3.729265 4.961404 5.851297 3.934134 13 C 3.281190 4.557668 5.583592 6.551132 4.971934 14 C 4.558351 5.883841 6.907303 7.898403 6.284026 15 C 5.576506 6.898885 7.786431 8.797316 7.390911 16 C 5.599865 6.831568 7.546594 8.536196 7.412296 17 C 4.657095 5.763675 6.390751 7.339267 6.371054 18 C 3.381169 4.510709 5.295641 6.245575 5.056902 19 H 2.846595 3.752367 4.443181 5.334461 4.310601 20 H 5.142087 6.093173 6.533177 7.423079 6.742592 21 N 6.950876 8.148683 8.752222 9.731433 8.771931 22 O 7.853553 9.115085 9.782344 10.785676 9.714060 23 O 7.293431 8.376897 8.826003 9.757139 9.044316 24 H 6.556109 7.901053 8.803903 9.824864 8.377316 25 H 4.965680 6.276781 7.392043 8.364059 6.578322 26 H 3.475513 4.508705 5.820892 6.642419 4.512039 27 H 2.147184 2.651029 4.019515 4.687825 2.438770 28 H 2.158987 3.383380 3.866295 4.946704 4.287484 29 H 3.413704 3.849452 3.388384 4.292349 4.933562 30 H 6.041321 5.280030 3.897279 3.629868 5.954428 31 H 5.132124 4.156245 2.827479 2.346004 4.666038 32 H 5.122681 4.156073 2.824668 2.348369 4.671569 11 12 13 14 15 11 C 0.000000 12 C 1.347063 0.000000 13 C 2.560100 1.467530 0.000000 14 C 3.727374 2.471867 1.405818 0.000000 15 C 4.949169 3.756324 2.433570 1.383660 0.000000 16 C 5.265111 4.253435 2.787615 2.387912 1.390791 17 C 4.549737 3.789443 2.428810 2.782733 2.427361 18 C 3.184940 2.527068 1.405855 2.410507 2.790041 19 H 2.973246 2.760092 2.157134 3.394627 3.870903 20 H 5.261550 4.672545 3.412376 3.862678 3.399721 21 N 6.707865 5.712954 4.247269 3.722721 2.460012 22 O 7.480123 6.378656 4.950553 4.107531 2.725343 23 O 7.248208 6.396259 4.948107 4.698405 3.561599 24 H 5.860277 4.623385 3.417069 2.152170 1.080164 25 H 3.930855 2.662815 2.154129 1.083325 2.133511 26 H 2.064422 1.086421 2.146010 2.649774 4.006733 27 H 1.087246 2.057456 3.468123 4.502755 5.805292 28 H 2.771546 2.994881 2.852754 3.757752 4.441607 29 H 4.677100 5.273766 5.142354 6.094469 6.530541 30 H 7.490725 8.549384 8.814073 10.034984 10.601908 31 H 6.493415 7.696716 8.237232 9.496814 10.270518 32 H 6.494428 7.582713 7.937538 9.260821 9.905614 16 17 18 19 20 16 C 0.000000 17 C 1.392700 0.000000 18 C 2.392572 1.382468 0.000000 19 H 3.370030 2.129089 1.081091 0.000000 20 H 2.145409 1.080230 2.149240 2.465463 0.000000 21 N 1.459665 2.461741 3.725690 4.588791 2.665570 22 O 2.311673 3.563642 4.703176 5.652845 3.886965 23 O 2.311371 2.726206 4.107399 4.755937 2.413150 24 H 2.145186 3.401060 3.870081 4.950869 4.282795 25 H 3.369362 3.865995 3.393956 4.293757 4.945847 26 H 4.757524 4.522870 3.381515 3.722168 5.469403 27 H 6.235739 5.570221 4.200803 3.960458 6.289822 28 H 4.395136 3.690459 2.832168 2.795255 4.218855 29 H 6.115994 5.200240 4.645127 4.218877 5.253287 30 H 10.050121 8.858977 8.181657 7.331120 8.632198 31 H 9.921035 8.756204 7.843212 6.992733 8.722448 32 H 9.358347 8.076228 7.284156 6.319601 7.863994 21 22 23 24 25 21 N 0.000000 22 O 1.230431 0.000000 23 O 1.230316 2.168166 0.000000 24 H 2.665990 2.414085 3.887356 0.000000 25 H 4.591046 4.762024 5.653210 2.473024 0.000000 26 H 6.187561 6.701148 6.990890 4.705698 2.442921 27 H 7.690405 8.413043 8.269374 6.651787 4.504517 28 H 5.597603 6.425606 5.973343 5.338114 4.310204 29 H 7.019930 7.966344 7.020239 7.416848 6.736403 30 H 10.923482 12.011233 10.662957 11.584835 10.662092 31 H 10.979866 12.030218 10.897393 11.259364 9.988317 32 H 10.323632 11.458090 10.086419 10.944277 9.901469 26 27 28 29 30 26 H 0.000000 27 H 2.278265 0.000000 28 H 3.982945 3.735688 0.000000 29 H 6.303552 5.478649 2.458455 0.000000 30 H 9.513310 7.864778 6.480616 4.416497 0.000000 31 H 8.555784 6.663771 6.017473 4.442686 1.780318 32 H 8.510924 6.806704 6.024732 4.457324 1.780338 31 32 31 H 0.000000 32 H 1.787419 0.000000 Stoichiometry C15H13NO3 Framework group C1[X(C15H13NO3)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.848252 -1.834994 -0.182430 2 8 0 -4.575911 -1.835107 0.464199 3 6 0 -3.751704 -0.770880 0.274521 4 6 0 -2.521730 -0.821805 0.943137 5 6 0 -1.610121 0.206541 0.808828 6 6 0 -1.886328 1.327669 0.006468 7 6 0 -3.135619 1.375562 -0.621950 8 6 0 -4.058658 0.341200 -0.510534 9 1 0 -5.005441 0.418159 -1.025732 10 1 0 -3.392844 2.240355 -1.223566 11 6 0 -0.975408 2.468386 -0.137732 12 6 0 0.369336 2.543715 -0.113887 13 6 0 1.389473 1.489016 -0.089961 14 6 0 2.621241 1.755817 0.532846 15 6 0 3.640513 0.820216 0.548623 16 6 0 3.439566 -0.399876 -0.088006 17 6 0 2.244277 -0.688981 -0.741699 18 6 0 1.231313 0.251823 -0.738628 19 1 0 0.309971 0.033755 -1.260481 20 1 0 2.124457 -1.635378 -1.248524 21 7 0 4.509396 -1.392881 -0.082966 22 8 0 5.564471 -1.108917 0.482844 23 8 0 4.306994 -2.468839 -0.644235 24 1 0 4.580733 1.024153 1.039692 25 1 0 2.773907 2.712565 1.017531 26 1 0 0.784426 3.547612 -0.128124 27 1 0 -1.486203 3.419854 -0.263828 28 1 0 -0.676154 0.150774 1.352432 29 1 0 -2.306501 -1.676039 1.573174 30 1 0 -6.325457 -2.768942 0.103821 31 1 0 -6.460692 -0.994461 0.153456 32 1 0 -5.737791 -1.799782 -1.269126 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7637373 0.1567227 0.1353401 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1273.9710027721 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 591 RedAO= T EigKep= 1.06D-06 NBF= 591 NBsUse= 590 1.00D-06 EigRej= 6.75D-07 NBFU= 590 Initial guess from the checkpoint file: "/scratch/webmo-1704971/238648/Gau-101930.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000061 -0.000007 0.000001 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. Inv3: Mode=1 IEnd= 18990768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2171 999. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 1548 719. Error on total polarization charges = 0.01658 SCF Done: E(RB3LYP) = -859.993499761 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002722 0.000000471 -0.000005610 2 8 -0.000002548 -0.000000894 0.000005141 3 6 -0.000002163 0.000000591 -0.000000595 4 6 -0.000000494 0.000000632 -0.000000756 5 6 0.000001818 0.000002148 0.000000137 6 6 -0.000002755 -0.000003766 -0.000004717 7 6 -0.000000446 -0.000002949 -0.000001203 8 6 0.000001999 -0.000001561 0.000000384 9 1 -0.000000302 -0.000001646 0.000000024 10 1 0.000000090 -0.000002307 -0.000001130 11 6 0.000003441 0.000001567 0.000002335 12 6 0.000000427 -0.000002763 -0.000002715 13 6 0.000001468 0.000001562 -0.000001618 14 6 -0.000001581 -0.000003879 0.000004191 15 6 0.000003467 0.000005766 -0.000004313 16 6 -0.000009790 -0.000015009 0.000016972 17 6 0.000003609 0.000004480 -0.000003947 18 6 -0.000004645 -0.000005856 0.000003265 19 1 -0.000001628 -0.000001670 0.000001621 20 1 -0.000004174 -0.000002284 0.000001412 21 7 -0.000007549 0.000008460 0.000003064 22 8 0.000027000 0.000024887 0.000013110 23 8 -0.000006857 -0.000003951 -0.000033700 24 1 0.000000982 0.000000306 0.000004720 25 1 0.000000494 -0.000000391 0.000000740 26 1 0.000000606 -0.000001698 -0.000000803 27 1 0.000000431 -0.000000779 -0.000000940 28 1 0.000000992 0.000000895 -0.000000090 29 1 -0.000000292 0.000001330 0.000000299 30 1 -0.000000800 0.000000257 0.000003059 31 1 -0.000001061 -0.000000886 0.000000566 32 1 -0.000002461 -0.000001062 0.000001100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033700 RMS 0.000006428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047284 RMS 0.000006138 Search for a local minimum. Step number 6 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 DE= -9.64D-08 DEPred=-4.02D-08 R= 2.40D+00 Trust test= 2.40D+00 RLast= 3.59D-03 DXMaxT set to 7.50D-02 ITU= 0 0 -1 1 -1 0 Eigenvalues --- 0.00424 0.01094 0.01327 0.01346 0.01773 Eigenvalues --- 0.01827 0.01880 0.02008 0.02020 0.02058 Eigenvalues --- 0.02088 0.02125 0.02144 0.02147 0.02155 Eigenvalues --- 0.02173 0.02182 0.02186 0.02199 0.02216 Eigenvalues --- 0.02221 0.02229 0.02248 0.02259 0.02265 Eigenvalues --- 0.03759 0.10068 0.10654 0.11521 0.15906 Eigenvalues --- 0.15997 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.16033 0.16110 0.21661 0.21998 0.22006 Eigenvalues --- 0.22827 0.22946 0.23504 0.23989 0.24379 Eigenvalues --- 0.24521 0.24998 0.24999 0.25000 0.25023 Eigenvalues --- 0.28784 0.33577 0.34482 0.34486 0.35134 Eigenvalues --- 0.35146 0.35230 0.35464 0.35591 0.35635 Eigenvalues --- 0.35718 0.35853 0.35921 0.35970 0.36020 Eigenvalues --- 0.36100 0.39169 0.39992 0.41491 0.41815 Eigenvalues --- 0.42252 0.42357 0.43115 0.45486 0.45674 Eigenvalues --- 0.45756 0.46117 0.46645 0.47532 0.48383 Eigenvalues --- 0.49422 0.52932 0.57297 0.90871 0.91365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.36853364D-08. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.32238 -0.31071 -0.01167 0.00000 Iteration 1 RMS(Cart)= 0.00038449 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69707 0.00000 -0.00002 0.00001 -0.00000 2.69707 R2 2.05444 -0.00000 0.00000 -0.00000 -0.00000 2.05444 R3 2.06525 -0.00000 0.00000 -0.00000 0.00000 2.06526 R4 2.06521 -0.00000 0.00000 -0.00000 0.00000 2.06521 R5 2.56883 -0.00000 0.00002 -0.00001 0.00001 2.56884 R6 2.64729 -0.00000 -0.00001 0.00000 -0.00000 2.64728 R7 2.63700 0.00000 -0.00001 0.00001 0.00000 2.63700 R8 2.60930 0.00000 0.00001 -0.00000 0.00001 2.60931 R9 2.04666 0.00000 -0.00000 0.00000 0.00000 2.04666 R10 2.65707 -0.00000 -0.00001 0.00000 -0.00001 2.65706 R11 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 R12 2.64422 -0.00000 -0.00002 0.00001 -0.00001 2.64421 R13 2.77204 0.00000 0.00003 -0.00000 0.00003 2.77207 R14 2.62823 -0.00000 0.00001 -0.00000 0.00000 2.62823 R15 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R16 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R17 2.54558 -0.00000 -0.00002 0.00001 -0.00002 2.54556 R18 2.05460 0.00000 -0.00000 0.00000 -0.00000 2.05460 R19 2.77323 -0.00000 0.00002 -0.00001 0.00001 2.77324 R20 2.05304 -0.00000 0.00000 -0.00000 -0.00000 2.05304 R21 2.65661 0.00000 -0.00001 0.00001 0.00000 2.65661 R22 2.65668 0.00001 -0.00001 0.00002 0.00000 2.65669 R23 2.61474 -0.00001 0.00001 -0.00002 -0.00001 2.61473 R24 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 R25 2.62821 -0.00000 -0.00001 0.00000 -0.00001 2.62820 R26 2.04121 0.00000 -0.00000 0.00001 0.00001 2.04122 R27 2.63182 -0.00000 -0.00001 0.00000 -0.00001 2.63181 R28 2.75837 -0.00003 0.00009 -0.00013 -0.00003 2.75833 R29 2.61249 -0.00001 0.00001 -0.00002 -0.00001 2.61248 R30 2.04134 0.00000 -0.00000 0.00001 0.00001 2.04135 R31 2.04297 -0.00000 0.00000 -0.00000 -0.00000 2.04296 R32 2.32518 0.00002 -0.00003 0.00003 0.00001 2.32518 R33 2.32496 0.00002 -0.00003 0.00003 0.00001 2.32497 A1 1.84621 -0.00000 0.00002 -0.00003 -0.00001 1.84620 A2 1.93948 0.00000 0.00000 0.00000 0.00001 1.93949 A3 1.93950 0.00000 0.00001 0.00000 0.00001 1.93951 A4 1.91113 0.00000 -0.00001 0.00000 -0.00000 1.91113 A5 1.91119 0.00000 -0.00001 0.00000 -0.00001 1.91119 A6 1.91502 0.00000 -0.00001 0.00002 0.00000 1.91502 A7 2.06830 -0.00000 -0.00000 -0.00000 -0.00000 2.06830 A8 2.02338 -0.00000 0.00000 -0.00001 -0.00000 2.02337 A9 2.17613 0.00000 -0.00001 0.00001 -0.00000 2.17613 A10 2.08359 -0.00000 0.00001 -0.00000 0.00000 2.08360 A11 2.10153 -0.00000 -0.00001 -0.00000 -0.00001 2.10152 A12 2.07236 -0.00000 0.00000 -0.00000 0.00000 2.07237 A13 2.10924 0.00000 0.00000 0.00000 0.00000 2.10924 A14 2.11724 0.00000 -0.00001 0.00000 -0.00000 2.11723 A15 2.07441 0.00000 0.00002 -0.00001 0.00001 2.07442 A16 2.09130 -0.00000 -0.00001 0.00000 -0.00001 2.09129 A17 2.04762 0.00000 0.00002 -0.00000 0.00002 2.04763 A18 2.15815 -0.00000 -0.00006 0.00001 -0.00005 2.15810 A19 2.07563 0.00000 0.00004 -0.00001 0.00004 2.07567 A20 2.13071 -0.00000 -0.00001 -0.00000 -0.00001 2.13069 A21 2.08085 0.00000 0.00001 -0.00000 0.00001 2.08087 A22 2.07158 0.00000 0.00000 0.00000 0.00000 2.07158 A23 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A24 2.11496 0.00000 -0.00000 0.00000 0.00000 2.11496 A25 2.08325 -0.00000 -0.00000 -0.00000 -0.00000 2.08325 A26 2.29383 -0.00000 -0.00008 0.00001 -0.00007 2.29376 A27 1.98251 0.00000 0.00004 -0.00000 0.00004 1.98255 A28 2.00657 0.00000 0.00004 -0.00001 0.00003 2.00660 A29 2.28371 0.00000 -0.00005 0.00001 -0.00004 2.28367 A30 2.01845 0.00000 0.00003 -0.00000 0.00003 2.01848 A31 1.98092 -0.00000 0.00001 -0.00001 0.00001 1.98092 A32 2.07134 -0.00000 0.00000 -0.00001 -0.00001 2.07134 A33 2.14926 0.00000 -0.00001 0.00000 -0.00001 2.14926 A34 2.06009 0.00000 0.00001 0.00000 0.00001 2.06010 A35 2.12019 -0.00000 -0.00001 -0.00000 -0.00001 2.12018 A36 2.08208 0.00000 0.00000 0.00002 0.00002 2.08209 A37 2.08089 -0.00000 0.00000 -0.00001 -0.00001 2.08088 A38 2.07320 -0.00000 -0.00000 -0.00001 -0.00002 2.07318 A39 2.11616 0.00000 -0.00000 0.00002 0.00001 2.11618 A40 2.09381 -0.00000 0.00001 -0.00000 0.00000 2.09382 A41 2.11878 0.00001 0.00001 0.00003 0.00004 2.11881 A42 2.08211 -0.00000 -0.00000 -0.00002 -0.00002 2.08209 A43 2.08224 -0.00000 -0.00001 -0.00001 -0.00002 2.08223 A44 2.07893 -0.00000 -0.00000 -0.00001 -0.00002 2.07891 A45 2.09126 -0.00000 0.00001 -0.00000 0.00001 2.09127 A46 2.11295 0.00000 -0.00000 0.00002 0.00001 2.11296 A47 2.11469 -0.00000 -0.00001 -0.00000 -0.00001 2.11469 A48 2.08991 0.00000 -0.00000 0.00002 0.00001 2.08993 A49 2.07843 -0.00000 0.00001 -0.00001 -0.00001 2.07842 A50 2.06356 -0.00002 0.00003 -0.00011 -0.00008 2.06348 A51 2.06326 -0.00002 0.00002 -0.00010 -0.00008 2.06318 A52 2.15637 0.00005 -0.00005 0.00021 0.00016 2.15653 D1 3.13759 0.00000 0.00003 0.00002 0.00004 3.13763 D2 -1.07295 -0.00000 0.00003 0.00000 0.00003 -1.07291 D3 1.06486 0.00000 0.00002 0.00003 0.00005 1.06491 D4 3.13248 -0.00000 -0.00003 -0.00001 -0.00004 3.13244 D5 0.00471 -0.00000 -0.00004 -0.00001 -0.00004 0.00467 D6 3.13439 -0.00000 0.00000 -0.00000 0.00000 3.13439 D7 -0.01847 -0.00000 0.00000 -0.00000 0.00000 -0.01847 D8 -0.02025 -0.00000 0.00001 -0.00000 0.00001 -0.02025 D9 3.11007 -0.00000 0.00001 -0.00001 0.00001 3.11008 D10 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D11 0.00351 0.00000 -0.00001 0.00000 -0.00000 0.00351 D12 0.00659 -0.00000 -0.00001 0.00000 -0.00001 0.00658 D13 -3.12381 0.00000 -0.00001 0.00001 -0.00001 -3.12382 D14 0.00223 -0.00000 -0.00000 0.00000 -0.00000 0.00223 D15 3.12020 -0.00000 0.00002 -0.00001 0.00001 3.12021 D16 -3.12786 0.00000 -0.00000 0.00000 -0.00000 -3.12786 D17 -0.00989 -0.00000 0.00002 -0.00001 0.00001 -0.00988 D18 0.02848 0.00000 -0.00000 0.00000 -0.00000 0.02848 D19 3.10510 -0.00000 0.00001 -0.00001 0.00000 3.10510 D20 -3.08926 0.00000 -0.00003 0.00002 -0.00001 -3.08927 D21 -0.01264 0.00000 -0.00001 0.00000 -0.00001 -0.01265 D22 -0.04267 -0.00000 0.00001 -0.00001 0.00000 -0.04267 D23 3.10930 -0.00000 0.00001 -0.00001 0.00000 3.10930 D24 -3.12246 0.00000 -0.00001 0.00001 -0.00000 -3.12246 D25 0.02950 0.00000 -0.00000 0.00000 0.00000 0.02950 D26 0.56159 0.00000 0.00038 0.00004 0.00042 0.56201 D27 -2.55301 0.00000 0.00035 0.00002 0.00037 -2.55264 D28 -2.64596 0.00000 0.00040 0.00003 0.00042 -2.64554 D29 0.52262 0.00000 0.00037 0.00001 0.00038 0.52299 D30 0.02567 0.00000 -0.00000 0.00000 0.00000 0.02567 D31 -3.12691 0.00000 0.00001 -0.00000 0.00000 -3.12691 D32 -3.12624 0.00000 -0.00001 0.00001 0.00000 -3.12624 D33 0.00436 0.00000 0.00000 0.00000 0.00000 0.00436 D34 0.14103 0.00000 -0.00011 0.00002 -0.00009 0.14094 D35 -3.01736 0.00000 -0.00007 0.00001 -0.00006 -3.01742 D36 -3.02784 0.00000 -0.00008 0.00004 -0.00004 -3.02789 D37 0.09696 0.00000 -0.00005 0.00003 -0.00002 0.09694 D38 -2.63178 -0.00000 0.00005 -0.00004 0.00001 -2.63176 D39 0.58723 0.00000 0.00002 -0.00003 -0.00001 0.58723 D40 0.52632 0.00000 0.00002 -0.00003 -0.00001 0.52631 D41 -2.53785 0.00000 -0.00001 -0.00002 -0.00003 -2.53789 D42 -3.10207 0.00000 -0.00000 0.00000 0.00000 -3.10207 D43 0.04719 0.00000 -0.00000 0.00001 0.00001 0.04720 D44 -0.03391 0.00000 0.00003 -0.00000 0.00002 -0.03389 D45 3.11535 0.00000 0.00002 0.00000 0.00002 3.11538 D46 3.08853 0.00000 0.00003 -0.00000 0.00003 3.08856 D47 -0.03417 -0.00000 0.00002 -0.00000 0.00002 -0.03416 D48 0.02388 0.00000 0.00001 0.00000 0.00001 0.02389 D49 -3.09882 0.00000 -0.00001 0.00000 -0.00000 -3.09882 D50 0.01882 -0.00000 -0.00003 0.00000 -0.00003 0.01879 D51 -3.12713 -0.00000 -0.00002 -0.00000 -0.00002 -3.12715 D52 -3.13044 -0.00000 -0.00003 -0.00000 -0.00004 -3.13047 D53 0.00680 -0.00000 -0.00002 -0.00001 -0.00002 0.00677 D54 0.00708 0.00000 0.00001 0.00000 0.00001 0.00709 D55 3.13722 0.00000 0.00002 -0.00001 0.00001 3.13723 D56 -3.13021 0.00000 -0.00000 0.00000 0.00000 -3.13021 D57 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D58 -0.01675 -0.00000 0.00002 -0.00000 0.00002 -0.01673 D59 3.11556 -0.00000 0.00001 -0.00000 0.00001 3.11557 D60 3.13630 0.00000 0.00001 0.00001 0.00002 3.13632 D61 -0.01458 0.00000 0.00000 0.00000 0.00001 -0.01457 D62 -0.00789 -0.00000 -0.00047 0.00001 -0.00046 -0.00836 D63 3.13310 0.00000 -0.00036 -0.00001 -0.00037 3.13272 D64 3.12249 -0.00001 -0.00046 -0.00000 -0.00046 3.12202 D65 -0.01971 0.00000 -0.00036 -0.00002 -0.00038 -0.02008 D66 0.00074 -0.00000 -0.00003 -0.00000 -0.00003 0.00071 D67 3.12356 -0.00000 -0.00001 -0.00000 -0.00002 3.12354 D68 -3.13145 -0.00000 -0.00002 -0.00000 -0.00002 -3.13147 D69 -0.00863 -0.00000 -0.00000 -0.00000 -0.00000 -0.00864 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001489 0.001800 YES RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-1.058506D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4272 -DE/DX = 0.0 ! ! R2 R(1,30) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,31) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,32) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3594 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4009 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3954 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3808 -DE/DX = 0.0 ! ! R9 R(4,29) 1.083 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4061 -DE/DX = 0.0 ! ! R11 R(5,28) 1.0821 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3993 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4669 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3908 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0844 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0806 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3471 -DE/DX = 0.0 ! ! R18 R(11,27) 1.0872 -DE/DX = 0.0 ! ! R19 R(12,13) 1.4675 -DE/DX = 0.0 ! ! R20 R(12,26) 1.0864 -DE/DX = 0.0 ! ! R21 R(13,14) 1.4058 -DE/DX = 0.0 ! ! R22 R(13,18) 1.4059 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3837 -DE/DX = 0.0 ! ! R24 R(14,25) 1.0833 -DE/DX = 0.0 ! ! R25 R(15,16) 1.3908 -DE/DX = 0.0 ! ! R26 R(15,24) 1.0802 -DE/DX = 0.0 ! ! R27 R(16,17) 1.3927 -DE/DX = 0.0 ! ! R28 R(16,21) 1.4597 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3825 -DE/DX = 0.0 ! ! R30 R(17,20) 1.0802 -DE/DX = 0.0 ! ! R31 R(18,19) 1.0811 -DE/DX = 0.0 ! ! R32 R(21,22) 1.2304 -DE/DX = 0.0 ! ! R33 R(21,23) 1.2303 -DE/DX = 0.0 ! ! A1 A(2,1,30) 105.7802 -DE/DX = 0.0 ! ! A2 A(2,1,31) 111.1241 -DE/DX = 0.0 ! ! A3 A(2,1,32) 111.1252 -DE/DX = 0.0 ! ! A4 A(30,1,31) 109.4998 -DE/DX = 0.0 ! ! A5 A(30,1,32) 109.5033 -DE/DX = 0.0 ! ! A6 A(31,1,32) 109.7225 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5051 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.931 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.6833 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.381 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.4088 -DE/DX = 0.0 ! ! A12 A(3,4,29) 118.7377 -DE/DX = 0.0 ! ! A13 A(5,4,29) 120.8503 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.3087 -DE/DX = 0.0 ! ! A15 A(4,5,28) 118.8549 -DE/DX = 0.0 ! ! A16 A(6,5,28) 119.8227 -DE/DX = 0.0 ! ! A17 A(5,6,7) 117.3199 -DE/DX = 0.0 ! ! A18 A(5,6,11) 123.653 -DE/DX = 0.0 ! ! A19 A(7,6,11) 118.9248 -DE/DX = 0.0 ! ! A20 A(6,7,8) 122.0806 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.2242 -DE/DX = 0.0 ! ! A22 A(8,7,10) 118.6926 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.4575 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.178 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.3614 -DE/DX = 0.0 ! ! A26 A(6,11,12) 131.4265 -DE/DX = 0.0 ! ! A27 A(6,11,27) 113.5896 -DE/DX = 0.0 ! ! A28 A(12,11,27) 114.968 -DE/DX = 0.0 ! ! A29 A(11,12,13) 130.8469 -DE/DX = 0.0 ! ! A30 A(11,12,26) 115.6489 -DE/DX = 0.0 ! ! A31 A(13,12,26) 113.4982 -DE/DX = 0.0 ! ! A32 A(12,13,14) 118.6791 -DE/DX = 0.0 ! ! A33 A(12,13,18) 123.1438 -DE/DX = 0.0 ! ! A34 A(14,13,18) 118.0342 -DE/DX = 0.0 ! ! A35 A(13,14,15) 121.478 -DE/DX = 0.0 ! ! A36 A(13,14,25) 119.2943 -DE/DX = 0.0 ! ! A37 A(15,14,25) 119.2263 -DE/DX = 0.0 ! ! A38 A(14,15,16) 118.7857 -DE/DX = 0.0 ! ! A39 A(14,15,24) 121.2471 -DE/DX = 0.0 ! ! A40 A(16,15,24) 119.9667 -DE/DX = 0.0 ! ! A41 A(15,16,17) 121.397 -DE/DX = 0.0 ! ! A42 A(15,16,21) 119.2961 -DE/DX = 0.0 ! ! A43 A(17,16,21) 119.3037 -DE/DX = 0.0 ! ! A44 A(16,17,18) 119.1141 -DE/DX = 0.0 ! ! A45 A(16,17,20) 119.8206 -DE/DX = 0.0 ! ! A46 A(18,17,20) 121.0631 -DE/DX = 0.0 ! ! A47 A(13,18,17) 121.163 -DE/DX = 0.0 ! ! A48 A(13,18,19) 119.7432 -DE/DX = 0.0 ! ! A49 A(17,18,19) 119.0851 -DE/DX = 0.0 ! ! A50 A(16,21,22) 118.2332 -DE/DX = 0.0 ! ! A51 A(16,21,23) 118.2159 -DE/DX = 0.0 ! ! A52 A(22,21,23) 123.5509 -DE/DX = 0.0 ! ! D1 D(30,1,2,3) 179.7708 -DE/DX = 0.0 ! ! D2 D(31,1,2,3) -61.4754 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) 61.0121 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 179.4776 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.2699 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.5873 -DE/DX = 0.0 ! ! D7 D(2,3,4,29) -1.0582 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -1.1604 -DE/DX = 0.0 ! ! D9 D(8,3,4,29) 178.1941 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 179.5598 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.201 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.3775 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -178.9813 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.1278 -DE/DX = 0.0 ! ! D15 D(3,4,5,28) 178.774 -DE/DX = 0.0 ! ! D16 D(29,4,5,6) -179.213 -DE/DX = 0.0 ! ! D17 D(29,4,5,28) -0.5667 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 1.632 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 177.9088 -DE/DX = 0.0 ! ! D20 D(28,5,6,7) -177.0013 -DE/DX = 0.0 ! ! D21 D(28,5,6,11) -0.7245 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -2.4446 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 178.1497 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -178.904 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 1.6904 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 32.1768 -DE/DX = 0.0 ! ! D27 D(5,6,11,27) -146.277 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) -151.6026 -DE/DX = 0.0 ! ! D29 D(7,6,11,27) 29.9437 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 1.4707 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -179.1587 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) -179.1206 -DE/DX = 0.0 ! ! D33 D(10,7,8,9) 0.25 -DE/DX = 0.0 ! ! D34 D(6,11,12,13) 8.0804 -DE/DX = 0.0 ! ! D35 D(6,11,12,26) -172.8817 -DE/DX = 0.0 ! ! D36 D(27,11,12,13) -173.4827 -DE/DX = 0.0 ! ! D37 D(27,11,12,26) 5.5552 -DE/DX = 0.0 ! ! D38 D(11,12,13,14) -150.7897 -DE/DX = 0.0 ! ! D39 D(11,12,13,18) 33.6459 -DE/DX = 0.0 ! ! D40 D(26,12,13,14) 30.1561 -DE/DX = 0.0 ! ! D41 D(26,12,13,18) -145.4083 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -177.7356 -DE/DX = 0.0 ! ! D43 D(12,13,14,25) 2.7038 -DE/DX = 0.0 ! ! D44 D(18,13,14,15) -1.9428 -DE/DX = 0.0 ! ! D45 D(18,13,14,25) 178.4966 -DE/DX = 0.0 ! ! D46 D(12,13,18,17) 176.9595 -DE/DX = 0.0 ! ! D47 D(12,13,18,19) -1.9579 -DE/DX = 0.0 ! ! D48 D(14,13,18,17) 1.3682 -DE/DX = 0.0 ! ! D49 D(14,13,18,19) -177.5492 -DE/DX = 0.0 ! ! D50 D(13,14,15,16) 1.0783 -DE/DX = 0.0 ! ! D51 D(13,14,15,24) -179.1715 -DE/DX = 0.0 ! ! D52 D(25,14,15,16) -179.3608 -DE/DX = 0.0 ! ! D53 D(25,14,15,24) 0.3894 -DE/DX = 0.0 ! ! D54 D(14,15,16,17) 0.4056 -DE/DX = 0.0 ! ! D55 D(14,15,16,21) 179.7494 -DE/DX = 0.0 ! ! D56 D(24,15,16,17) -179.3479 -DE/DX = 0.0 ! ! D57 D(24,15,16,21) -0.0041 -DE/DX = 0.0 ! ! D58 D(15,16,17,18) -0.9595 -DE/DX = 0.0 ! ! D59 D(15,16,17,20) 178.5085 -DE/DX = 0.0 ! ! D60 D(21,16,17,18) 179.6967 -DE/DX = 0.0 ! ! D61 D(21,16,17,20) -0.8352 -DE/DX = 0.0 ! ! D62 D(15,16,21,22) -0.4522 -DE/DX = 0.0 ! ! D63 D(15,16,21,23) 179.5131 -DE/DX = 0.0 ! ! D64 D(17,16,21,22) 178.9055 -DE/DX = 0.0 ! ! D65 D(17,16,21,23) -1.1292 -DE/DX = 0.0 ! ! D66 D(16,17,18,13) 0.0421 -DE/DX = 0.0 ! ! D67 D(16,17,18,19) 178.9665 -DE/DX = 0.0 ! ! D68 D(20,17,18,13) -179.4191 -DE/DX = 0.0 ! ! D69 D(20,17,18,19) -0.4947 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000833 -0.004085 0.003440 2 8 0 0.000021 -0.001438 1.430665 3 6 0 1.194984 -0.000525 2.078690 4 6 0 1.132934 0.013571 3.478129 5 6 0 2.291563 0.007089 4.229195 6 6 0 3.558007 -0.010988 3.618627 7 6 0 3.597117 0.013269 2.220123 8 6 0 2.440026 0.003411 1.448525 9 1 0 2.521648 0.009283 0.371003 10 1 0 4.557897 0.030833 1.717564 11 6 0 4.820620 0.025950 4.364446 12 6 0 5.155463 -0.461499 5.574757 13 6 0 4.416424 -1.331342 6.497166 14 6 0 4.656373 -1.210168 7.877045 15 6 0 4.026571 -2.032081 8.794826 16 6 0 3.155411 -3.011378 8.329684 17 6 0 2.915604 -3.181903 6.968425 18 6 0 3.543720 -2.345175 6.064780 19 1 0 3.370400 -2.488746 5.007375 20 1 0 2.252560 -3.966357 6.633908 21 7 0 2.489231 -3.888211 9.287801 22 8 0 2.731075 -3.733538 10.484274 23 8 0 1.715726 -4.741572 8.855201 24 1 0 4.203642 -1.926994 9.855183 25 1 0 5.344367 -0.451825 8.230845 26 1 0 6.141343 -0.183992 5.937167 27 1 0 5.614046 0.562926 3.850408 28 1 0 2.214694 0.038578 5.308088 29 1 0 0.161406 0.040284 3.956049 30 1 0 -1.047191 -0.008565 -0.291579 31 1 0 0.485971 0.890762 -0.392376 32 1 0 0.492751 -0.896640 -0.389077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427228 0.000000 3 C 2.395132 1.359366 0.000000 4 C 3.655024 2.340048 1.400884 0.000000 5 C 4.807516 3.617044 2.413962 1.380784 0.000000 6 C 5.072964 4.176905 2.820530 2.429264 1.406059 7 C 4.226018 3.682738 2.406332 2.766727 2.396014 8 C 2.836568 2.440076 1.395440 2.414101 2.784633 9 H 2.549154 2.735252 2.162482 3.403348 3.865047 10 H 4.870468 4.567011 3.382392 3.851008 3.383065 11 C 6.501206 5.643226 4.286095 3.792722 2.532742 12 C 7.605011 6.630516 5.302864 4.560952 3.198756 13 C 7.965064 6.851474 5.627759 4.658829 3.383804 14 C 9.227018 8.043535 6.860420 5.767376 4.514515 15 C 9.880346 8.635247 7.566478 6.389453 5.292774 16 C 9.398512 8.161660 7.209953 6.064513 5.164435 17 C 8.192383 7.020168 6.082039 5.056791 4.249997 18 C 7.401649 6.286965 5.186796 4.250452 3.235802 19 H 6.525191 5.508086 4.415979 3.688691 2.828188 20 H 8.046147 6.918689 6.131582 5.201186 4.644614 21 N 10.367556 9.112506 8.292192 7.128516 6.387639 22 O 11.455131 10.166369 9.324633 8.104378 7.301470 23 O 10.185482 8.974199 8.286724 7.201663 6.654420 24 H 10.882648 9.609927 8.557870 7.339064 6.248877 25 H 9.821498 8.660677 7.434383 6.367187 5.054050 26 H 8.542120 7.619562 6.275983 5.583016 4.215980 27 H 6.829899 6.139295 4.794222 4.529983 3.389886 28 H 5.748884 4.465511 3.386789 2.125930 1.082085 29 H 3.956187 2.530880 2.143461 1.083045 2.147854 30 H 1.087162 2.015646 3.262758 4.354782 5.620046 31 H 1.092886 2.087019 2.720893 4.021048 5.039837 32 H 1.092863 2.087014 2.717725 4.024127 5.037944 6 7 8 9 10 6 C 0.000000 7 C 1.399261 0.000000 8 C 2.441194 1.390798 0.000000 9 H 3.409034 2.139134 1.080625 0.000000 10 H 2.148387 1.084423 2.135067 2.441312 0.000000 11 C 1.466903 2.468854 3.764350 4.607943 2.659893 12 C 2.565399 3.729265 4.961404 5.851297 3.934134 13 C 3.281190 4.557668 5.583592 6.551132 4.971934 14 C 4.558351 5.883841 6.907303 7.898403 6.284026 15 C 5.576506 6.898885 7.786431 8.797316 7.390911 16 C 5.599865 6.831568 7.546594 8.536196 7.412296 17 C 4.657095 5.763675 6.390751 7.339267 6.371054 18 C 3.381169 4.510709 5.295641 6.245575 5.056902 19 H 2.846595 3.752367 4.443181 5.334461 4.310601 20 H 5.142087 6.093173 6.533177 7.423079 6.742592 21 N 6.950876 8.148683 8.752222 9.731433 8.771931 22 O 7.853553 9.115085 9.782344 10.785676 9.714060 23 O 7.293431 8.376897 8.826003 9.757139 9.044316 24 H 6.556109 7.901053 8.803903 9.824864 8.377316 25 H 4.965680 6.276781 7.392043 8.364059 6.578322 26 H 3.475513 4.508705 5.820892 6.642419 4.512039 27 H 2.147184 2.651029 4.019515 4.687825 2.438770 28 H 2.158987 3.383380 3.866295 4.946704 4.287484 29 H 3.413704 3.849452 3.388384 4.292349 4.933562 30 H 6.041321 5.280030 3.897279 3.629868 5.954428 31 H 5.132124 4.156245 2.827479 2.346004 4.666038 32 H 5.122681 4.156073 2.824668 2.348369 4.671569 11 12 13 14 15 11 C 0.000000 12 C 1.347063 0.000000 13 C 2.560100 1.467530 0.000000 14 C 3.727374 2.471867 1.405818 0.000000 15 C 4.949169 3.756324 2.433570 1.383660 0.000000 16 C 5.265111 4.253435 2.787615 2.387912 1.390791 17 C 4.549737 3.789443 2.428810 2.782733 2.427361 18 C 3.184940 2.527068 1.405855 2.410507 2.790041 19 H 2.973246 2.760092 2.157134 3.394627 3.870903 20 H 5.261550 4.672545 3.412376 3.862678 3.399721 21 N 6.707865 5.712954 4.247269 3.722721 2.460012 22 O 7.480123 6.378656 4.950553 4.107531 2.725343 23 O 7.248208 6.396259 4.948107 4.698405 3.561599 24 H 5.860277 4.623385 3.417069 2.152170 1.080164 25 H 3.930855 2.662815 2.154129 1.083325 2.133511 26 H 2.064422 1.086421 2.146010 2.649774 4.006733 27 H 1.087246 2.057456 3.468123 4.502755 5.805292 28 H 2.771546 2.994881 2.852754 3.757752 4.441607 29 H 4.677100 5.273766 5.142354 6.094469 6.530541 30 H 7.490725 8.549384 8.814073 10.034984 10.601908 31 H 6.493415 7.696716 8.237232 9.496814 10.270518 32 H 6.494428 7.582713 7.937538 9.260821 9.905614 16 17 18 19 20 16 C 0.000000 17 C 1.392700 0.000000 18 C 2.392572 1.382468 0.000000 19 H 3.370030 2.129089 1.081091 0.000000 20 H 2.145409 1.080230 2.149240 2.465463 0.000000 21 N 1.459665 2.461741 3.725690 4.588791 2.665570 22 O 2.311673 3.563642 4.703176 5.652845 3.886965 23 O 2.311371 2.726206 4.107399 4.755937 2.413150 24 H 2.145186 3.401060 3.870081 4.950869 4.282795 25 H 3.369362 3.865995 3.393956 4.293757 4.945847 26 H 4.757524 4.522870 3.381515 3.722168 5.469403 27 H 6.235739 5.570221 4.200803 3.960458 6.289822 28 H 4.395136 3.690459 2.832168 2.795255 4.218855 29 H 6.115994 5.200240 4.645127 4.218877 5.253287 30 H 10.050121 8.858977 8.181657 7.331120 8.632198 31 H 9.921035 8.756204 7.843212 6.992733 8.722448 32 H 9.358347 8.076228 7.284156 6.319601 7.863994 21 22 23 24 25 21 N 0.000000 22 O 1.230431 0.000000 23 O 1.230316 2.168166 0.000000 24 H 2.665990 2.414085 3.887356 0.000000 25 H 4.591046 4.762024 5.653210 2.473024 0.000000 26 H 6.187561 6.701148 6.990890 4.705698 2.442921 27 H 7.690405 8.413043 8.269374 6.651787 4.504517 28 H 5.597603 6.425606 5.973343 5.338114 4.310204 29 H 7.019930 7.966344 7.020239 7.416848 6.736403 30 H 10.923482 12.011233 10.662957 11.584835 10.662092 31 H 10.979866 12.030218 10.897393 11.259364 9.988317 32 H 10.323632 11.458090 10.086419 10.944277 9.901469 26 27 28 29 30 26 H 0.000000 27 H 2.278265 0.000000 28 H 3.982945 3.735688 0.000000 29 H 6.303552 5.478649 2.458455 0.000000 30 H 9.513310 7.864778 6.480616 4.416497 0.000000 31 H 8.555784 6.663771 6.017473 4.442686 1.780318 32 H 8.510924 6.806704 6.024732 4.457324 1.780338 31 32 31 H 0.000000 32 H 1.787419 0.000000 Stoichiometry C15H13NO3 Framework group C1[X(C15H13NO3)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.848252 -1.834994 -0.182430 2 8 0 -4.575911 -1.835107 0.464199 3 6 0 -3.751704 -0.770880 0.274521 4 6 0 -2.521730 -0.821805 0.943137 5 6 0 -1.610121 0.206541 0.808828 6 6 0 -1.886328 1.327669 0.006468 7 6 0 -3.135619 1.375562 -0.621950 8 6 0 -4.058658 0.341200 -0.510534 9 1 0 -5.005441 0.418159 -1.025732 10 1 0 -3.392844 2.240355 -1.223566 11 6 0 -0.975408 2.468386 -0.137732 12 6 0 0.369336 2.543715 -0.113887 13 6 0 1.389473 1.489016 -0.089961 14 6 0 2.621241 1.755817 0.532846 15 6 0 3.640513 0.820216 0.548623 16 6 0 3.439566 -0.399876 -0.088006 17 6 0 2.244277 -0.688981 -0.741699 18 6 0 1.231313 0.251823 -0.738628 19 1 0 0.309971 0.033755 -1.260481 20 1 0 2.124457 -1.635378 -1.248524 21 7 0 4.509396 -1.392881 -0.082966 22 8 0 5.564471 -1.108917 0.482844 23 8 0 4.306994 -2.468839 -0.644235 24 1 0 4.580733 1.024153 1.039692 25 1 0 2.773907 2.712565 1.017531 26 1 0 0.784426 3.547612 -0.128124 27 1 0 -1.486203 3.419854 -0.263828 28 1 0 -0.676154 0.150774 1.352432 29 1 0 -2.306501 -1.676039 1.573174 30 1 0 -6.325457 -2.768942 0.103821 31 1 0 -6.460692 -0.994461 0.153456 32 1 0 -5.737791 -1.799782 -1.269126 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7637373 0.1567227 0.1353401 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16749 -19.16650 -19.16641 -14.56100 -10.24676 Alpha occ. eigenvalues -- -10.24052 -10.22730 -10.21350 -10.20422 -10.20342 Alpha occ. eigenvalues -- -10.19654 -10.19574 -10.19428 -10.19036 -10.18878 Alpha occ. eigenvalues -- -10.18746 -10.18580 -10.18256 -10.18015 -1.23999 Alpha occ. eigenvalues -- -1.08051 -1.06541 -0.90065 -0.87417 -0.83516 Alpha occ. eigenvalues -- -0.79861 -0.77847 -0.76725 -0.75636 -0.72115 Alpha occ. eigenvalues -- -0.69522 -0.64123 -0.62755 -0.62543 -0.60291 Alpha occ. eigenvalues -- -0.57658 -0.56838 -0.54624 -0.54605 -0.53182 Alpha occ. eigenvalues -- -0.51178 -0.50660 -0.48792 -0.47939 -0.46971 Alpha occ. eigenvalues -- -0.46236 -0.45326 -0.44820 -0.44241 -0.43528 Alpha occ. eigenvalues -- -0.42304 -0.40241 -0.39958 -0.39403 -0.37449 Alpha occ. eigenvalues -- -0.37029 -0.36063 -0.34682 -0.34050 -0.32936 Alpha occ. eigenvalues -- -0.32861 -0.31588 -0.30820 -0.28457 -0.27308 Alpha occ. eigenvalues -- -0.26694 -0.22155 Alpha virt. eigenvalues -- -0.11055 -0.05381 -0.03878 -0.02284 -0.00501 Alpha virt. eigenvalues -- -0.00315 0.00751 0.01180 0.02184 0.02379 Alpha virt. eigenvalues -- 0.02684 0.03095 0.03700 0.04082 0.04522 Alpha virt. eigenvalues -- 0.04949 0.04989 0.05377 0.06343 0.06748 Alpha virt. eigenvalues -- 0.07118 0.08012 0.08130 0.08813 0.09009 Alpha virt. eigenvalues -- 0.09790 0.10051 0.10589 0.11035 0.11134 Alpha virt. eigenvalues -- 0.11763 0.12392 0.12909 0.13155 0.13297 Alpha virt. eigenvalues -- 0.13684 0.13774 0.14018 0.14515 0.14581 Alpha virt. eigenvalues -- 0.15109 0.15413 0.15630 0.16308 0.16518 Alpha virt. eigenvalues -- 0.16653 0.17092 0.17483 0.18003 0.18301 Alpha virt. eigenvalues -- 0.18518 0.18958 0.19398 0.19472 0.19865 Alpha virt. eigenvalues -- 0.20109 0.20393 0.20706 0.20787 0.20992 Alpha virt. eigenvalues -- 0.21189 0.21645 0.21771 0.22063 0.22410 Alpha virt. eigenvalues -- 0.22933 0.23347 0.23510 0.23740 0.24073 Alpha virt. eigenvalues -- 0.24550 0.24661 0.25140 0.25815 0.26088 Alpha virt. eigenvalues -- 0.26229 0.26772 0.27008 0.27259 0.27702 Alpha virt. eigenvalues -- 0.28100 0.28198 0.28607 0.28810 0.29004 Alpha virt. eigenvalues -- 0.29508 0.29886 0.30386 0.30703 0.30859 Alpha virt. eigenvalues -- 0.30924 0.31964 0.32072 0.32537 0.32659 Alpha virt. eigenvalues -- 0.33346 0.33819 0.34338 0.34561 0.35429 Alpha virt. eigenvalues -- 0.35959 0.36688 0.37544 0.38730 0.39026 Alpha virt. eigenvalues -- 0.39673 0.40707 0.41516 0.42670 0.43055 Alpha virt. eigenvalues -- 0.43406 0.45033 0.45097 0.46633 0.48286 Alpha virt. eigenvalues -- 0.48524 0.49200 0.50386 0.50414 0.51050 Alpha virt. eigenvalues -- 0.51860 0.51951 0.52409 0.52621 0.53852 Alpha virt. eigenvalues -- 0.53945 0.54159 0.54590 0.55416 0.55788 Alpha virt. eigenvalues -- 0.56616 0.57175 0.57323 0.58388 0.59161 Alpha virt. eigenvalues -- 0.59615 0.59916 0.60833 0.61398 0.61774 Alpha virt. eigenvalues -- 0.62100 0.62422 0.62908 0.63554 0.64005 Alpha virt. eigenvalues -- 0.64421 0.64853 0.66047 0.66139 0.66440 Alpha virt. eigenvalues -- 0.67148 0.67290 0.67743 0.68300 0.68671 Alpha virt. eigenvalues -- 0.69214 0.69620 0.70066 0.70459 0.71126 Alpha virt. eigenvalues -- 0.71518 0.72214 0.72957 0.74170 0.75225 Alpha virt. eigenvalues -- 0.75265 0.76165 0.77197 0.77946 0.78364 Alpha virt. eigenvalues -- 0.78677 0.79591 0.79941 0.80340 0.80776 Alpha virt. eigenvalues -- 0.81405 0.81911 0.82322 0.82655 0.82852 Alpha virt. eigenvalues -- 0.83403 0.84349 0.84913 0.84979 0.85520 Alpha virt. eigenvalues -- 0.85715 0.86030 0.86712 0.88012 0.88175 Alpha virt. eigenvalues -- 0.88948 0.89717 0.90372 0.91698 0.91950 Alpha virt. eigenvalues -- 0.92642 0.94871 0.95177 0.95392 0.97634 Alpha virt. eigenvalues -- 0.99059 1.00879 1.01927 1.02583 1.02931 Alpha virt. eigenvalues -- 1.04067 1.04431 1.05467 1.06407 1.07422 Alpha virt. eigenvalues -- 1.07927 1.09388 1.10788 1.11270 1.11998 Alpha virt. eigenvalues -- 1.12556 1.13003 1.13548 1.14786 1.15433 Alpha virt. eigenvalues -- 1.16136 1.16745 1.16969 1.17207 1.18322 Alpha virt. eigenvalues -- 1.19666 1.20841 1.21307 1.22622 1.23621 Alpha virt. eigenvalues -- 1.24020 1.24650 1.25445 1.27662 1.27931 Alpha virt. eigenvalues -- 1.28533 1.29121 1.30026 1.30859 1.31365 Alpha virt. eigenvalues -- 1.32574 1.32933 1.33571 1.34910 1.35440 Alpha virt. eigenvalues -- 1.35838 1.36107 1.36974 1.37971 1.39557 Alpha virt. eigenvalues -- 1.40315 1.41386 1.42231 1.43341 1.44604 Alpha virt. eigenvalues -- 1.48040 1.49422 1.50625 1.51293 1.51607 Alpha virt. eigenvalues -- 1.52006 1.52623 1.53981 1.55743 1.57709 Alpha virt. eigenvalues -- 1.59797 1.60004 1.61176 1.62692 1.63860 Alpha virt. eigenvalues -- 1.64223 1.65344 1.66806 1.67562 1.67813 Alpha virt. eigenvalues -- 1.69832 1.72259 1.73232 1.73877 1.75470 Alpha virt. eigenvalues -- 1.75810 1.76578 1.77611 1.79584 1.80064 Alpha virt. eigenvalues -- 1.80885 1.82010 1.83487 1.84223 1.84916 Alpha virt. eigenvalues -- 1.85371 1.88071 1.88606 1.89322 1.90584 Alpha virt. eigenvalues -- 1.92980 1.94318 1.96801 1.97626 2.00136 Alpha virt. eigenvalues -- 2.02469 2.04763 2.05205 2.09159 2.14816 Alpha virt. eigenvalues -- 2.16569 2.17243 2.19335 2.20385 2.22545 Alpha virt. eigenvalues -- 2.24045 2.24757 2.26405 2.28022 2.31845 Alpha virt. eigenvalues -- 2.32813 2.36007 2.37144 2.38966 2.39182 Alpha virt. eigenvalues -- 2.40263 2.45084 2.49325 2.52066 2.52510 Alpha virt. eigenvalues -- 2.54448 2.57173 2.58856 2.59693 2.61868 Alpha virt. eigenvalues -- 2.63355 2.63520 2.65275 2.65811 2.67645 Alpha virt. eigenvalues -- 2.68004 2.70884 2.72019 2.72638 2.75959 Alpha virt. eigenvalues -- 2.76889 2.77850 2.78718 2.78961 2.80935 Alpha virt. eigenvalues -- 2.81428 2.82536 2.83108 2.83851 2.84295 Alpha virt. eigenvalues -- 2.85215 2.86523 2.87185 2.88387 2.89822 Alpha virt. eigenvalues -- 2.92503 2.94313 2.96317 2.97969 3.00053 Alpha virt. eigenvalues -- 3.03199 3.04289 3.04756 3.07039 3.07183 Alpha virt. eigenvalues -- 3.09573 3.09925 3.10249 3.11074 3.11824 Alpha virt. eigenvalues -- 3.13503 3.13866 3.16493 3.18055 3.18309 Alpha virt. eigenvalues -- 3.18775 3.21261 3.22858 3.24101 3.25938 Alpha virt. eigenvalues -- 3.26052 3.26881 3.28834 3.29850 3.30638 Alpha virt. eigenvalues -- 3.32889 3.33829 3.34732 3.35194 3.36166 Alpha virt. eigenvalues -- 3.36536 3.37250 3.39066 3.41185 3.42483 Alpha virt. eigenvalues -- 3.43597 3.44813 3.45753 3.45797 3.46019 Alpha virt. eigenvalues -- 3.47483 3.48119 3.50206 3.50985 3.51596 Alpha virt. eigenvalues -- 3.53873 3.54273 3.56714 3.56865 3.57542 Alpha virt. eigenvalues -- 3.58040 3.58452 3.59197 3.60389 3.60869 Alpha virt. eigenvalues -- 3.61868 3.62156 3.62823 3.63563 3.63874 Alpha virt. eigenvalues -- 3.65587 3.66407 3.67607 3.68886 3.70177 Alpha virt. eigenvalues -- 3.70723 3.72408 3.73083 3.75588 3.77041 Alpha virt. eigenvalues -- 3.78310 3.78594 3.80336 3.80558 3.80861 Alpha virt. eigenvalues -- 3.82492 3.84888 3.85226 3.86093 3.86955 Alpha virt. eigenvalues -- 3.88641 3.92033 3.93240 3.94294 3.95302 Alpha virt. eigenvalues -- 3.96297 3.97536 3.99982 4.00913 4.04288 Alpha virt. eigenvalues -- 4.05336 4.10035 4.10799 4.12061 4.13975 Alpha virt. eigenvalues -- 4.16504 4.17037 4.17687 4.23506 4.27315 Alpha virt. eigenvalues -- 4.32522 4.41636 4.46902 4.54167 4.55811 Alpha virt. eigenvalues -- 4.62423 4.65212 4.66743 4.75712 4.79859 Alpha virt. eigenvalues -- 4.81258 4.81696 4.83287 4.85063 5.00848 Alpha virt. eigenvalues -- 5.01712 5.03351 5.03976 5.04841 5.10611 Alpha virt. eigenvalues -- 5.12998 5.26065 5.28814 5.49076 5.49366 Alpha virt. eigenvalues -- 5.51472 5.89510 5.99139 6.32504 6.71834 Alpha virt. eigenvalues -- 6.73620 6.80759 6.83761 6.91437 6.95183 Alpha virt. eigenvalues -- 6.97527 7.02788 7.04258 7.07438 7.16068 Alpha virt. eigenvalues -- 7.25508 7.28893 7.43945 7.51061 23.67554 Alpha virt. eigenvalues -- 23.73055 23.87729 23.98987 24.00585 24.02905 Alpha virt. eigenvalues -- 24.04300 24.06547 24.07803 24.10555 24.13418 Alpha virt. eigenvalues -- 24.14669 24.16251 24.17777 24.25684 35.55362 Alpha virt. eigenvalues -- 49.93995 50.04193 50.05615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882287 0.203704 -0.050023 0.120217 0.048628 -0.014895 2 O 0.203704 8.432963 0.509974 -0.684580 0.076871 -0.063657 3 C -0.050023 0.509974 6.960390 -1.378985 1.184589 -0.963853 4 C 0.120217 -0.684580 -1.378985 10.119973 -2.053264 0.533242 5 C 0.048628 0.076871 1.184589 -2.053264 9.040589 -0.950261 6 C -0.014895 -0.063657 -0.963853 0.533242 -0.950261 7.370505 7 C -0.036729 0.072754 0.440617 -1.602058 0.268092 0.766900 8 C -0.205893 0.038717 -0.086751 -0.433596 -0.641014 -0.085757 9 H -0.003670 -0.006865 -0.145631 0.010764 -0.017014 0.040264 10 H 0.000539 -0.000464 0.009921 -0.015741 0.025634 -0.067513 11 C -0.005811 -0.008458 -0.405885 0.631459 0.229534 0.187550 12 C -0.000613 -0.001315 -0.135589 0.251049 -0.768224 -0.521520 13 C -0.000564 -0.000124 -0.093965 0.163677 0.159203 -0.704802 14 C -0.000197 -0.000010 -0.028251 0.164578 -0.014851 -0.353192 15 C -0.000004 0.000015 -0.006371 -0.020020 -0.053327 -0.004546 16 C 0.000104 0.000172 -0.009857 0.072648 -0.015728 -0.131676 17 C 0.000590 0.001606 0.040558 -0.238971 0.130670 0.210667 18 C 0.000057 -0.001929 -0.046010 0.268743 -0.487170 -0.050847 19 H 0.000041 0.000025 0.002324 -0.014285 -0.011977 0.028473 20 H -0.000001 0.000000 -0.000184 0.001108 -0.000103 -0.002122 21 N 0.000000 -0.000000 0.000474 -0.000779 -0.000672 0.001035 22 O -0.000000 -0.000000 0.000022 -0.000156 -0.000126 0.000508 23 O -0.000000 -0.000000 -0.000169 -0.000779 0.000064 0.001211 24 H 0.000000 -0.000000 0.000009 0.000002 0.000110 0.000239 25 H -0.000000 0.000000 0.000020 -0.000225 -0.001851 0.003702 26 H -0.000002 0.000000 -0.000591 0.001464 -0.002828 0.017777 27 H 0.000010 -0.000006 -0.000096 -0.001335 -0.005284 -0.107104 28 H 0.000088 -0.000807 0.032802 -0.122217 0.515632 -0.072325 29 H -0.001881 0.007968 -0.096080 0.502772 -0.117651 0.031311 30 H 0.407085 -0.047120 0.020095 -0.000607 0.002236 -0.001296 31 H 0.413637 -0.030970 -0.045742 0.013594 -0.006369 0.002881 32 H 0.414595 -0.032290 -0.043390 0.000749 -0.002146 0.002027 7 8 9 10 11 12 1 C -0.036729 -0.205893 -0.003670 0.000539 -0.005811 -0.000613 2 O 0.072754 0.038717 -0.006865 -0.000464 -0.008458 -0.001315 3 C 0.440617 -0.086751 -0.145631 0.009921 -0.405885 -0.135589 4 C -1.602058 -0.433596 0.010764 -0.015741 0.631459 0.251049 5 C 0.268092 -0.641014 -0.017014 0.025634 0.229534 -0.768224 6 C 0.766900 -0.085757 0.040264 -0.067513 0.187550 -0.521520 7 C 8.205743 -0.370874 0.017810 0.433208 -0.998475 -0.098769 8 C -0.370874 7.057881 0.437560 -0.030890 0.346897 -0.208583 9 H 0.017810 0.437560 0.556603 -0.006322 0.009616 0.001416 10 H 0.433208 -0.030890 -0.006322 0.563640 -0.009854 -0.007426 11 C -0.998475 0.346897 0.009616 -0.009854 9.393253 -2.013965 12 C -0.098769 -0.208583 0.001416 -0.007426 -2.013965 11.808811 13 C -0.592503 0.129466 -0.000073 0.000106 -0.627208 -1.851422 14 C -0.070700 -0.034528 -0.000003 0.000045 0.060964 0.196311 15 C 0.011552 0.014485 -0.000006 -0.000043 -0.169346 -0.249796 16 C -0.077201 0.014990 0.000009 0.000029 -0.038153 -0.837886 17 C 0.088841 0.034159 0.000040 0.000240 0.090080 0.438498 18 C -0.211255 0.016288 0.000263 -0.001248 -0.744859 0.089385 19 H 0.008397 -0.001634 -0.000003 0.000019 0.018776 -0.030659 20 H -0.000286 0.000060 -0.000000 -0.000000 -0.000248 -0.001458 21 N 0.000547 -0.000031 -0.000000 0.000000 -0.001893 -0.009844 22 O 0.000056 -0.000017 0.000000 -0.000000 -0.000422 0.010619 23 O 0.000262 -0.000082 0.000000 -0.000000 -0.000486 0.013214 24 H 0.000027 -0.000004 0.000000 -0.000000 0.001231 0.004717 25 H 0.000465 -0.000099 -0.000000 0.000000 -0.008309 0.031257 26 H -0.001003 -0.000475 -0.000001 -0.000075 0.028708 0.389596 27 H -0.006114 0.018856 -0.000023 0.004908 0.404397 -0.007752 28 H 0.020042 -0.010217 0.000107 -0.000479 -0.037495 0.010283 29 H -0.010580 0.031084 -0.000347 0.000094 0.005879 -0.001088 30 H 0.000177 -0.009084 0.000268 -0.000002 -0.000126 -0.000002 31 H 0.016469 0.012738 -0.001466 0.000052 0.000189 0.000053 32 H 0.007582 0.028452 -0.001395 0.000038 -0.000019 -0.000074 13 14 15 16 17 18 1 C -0.000564 -0.000197 -0.000004 0.000104 0.000590 0.000057 2 O -0.000124 -0.000010 0.000015 0.000172 0.001606 -0.001929 3 C -0.093965 -0.028251 -0.006371 -0.009857 0.040558 -0.046010 4 C 0.163677 0.164578 -0.020020 0.072648 -0.238971 0.268743 5 C 0.159203 -0.014851 -0.053327 -0.015728 0.130670 -0.487170 6 C -0.704802 -0.353192 -0.004546 -0.131676 0.210667 -0.050847 7 C -0.592503 -0.070700 0.011552 -0.077201 0.088841 -0.211255 8 C 0.129466 -0.034528 0.014485 0.014990 0.034159 0.016288 9 H -0.000073 -0.000003 -0.000006 0.000009 0.000040 0.000263 10 H 0.000106 0.000045 -0.000043 0.000029 0.000240 -0.001248 11 C -0.627208 0.060964 -0.169346 -0.038153 0.090080 -0.744859 12 C -1.851422 0.196311 -0.249796 -0.837886 0.438498 0.089385 13 C 10.449095 -0.859734 0.686630 -1.717101 -0.025712 -0.291129 14 C -0.859734 11.686874 -1.831958 -0.222317 -2.615688 -0.162311 15 C 0.686630 -1.831958 10.683703 -0.570466 -1.065335 -1.867157 16 C -1.717101 -0.222317 -0.570466 10.668365 -0.713603 -0.104492 17 C -0.025712 -2.615688 -1.065335 -0.713603 11.066689 -1.717385 18 C -0.291129 -0.162311 -1.867157 -0.104492 -1.717385 11.597111 19 H -0.084056 0.027174 -0.010644 0.037774 -0.116137 0.491960 20 H 0.034832 -0.015092 0.009056 -0.110896 0.513963 -0.073568 21 N -0.038208 0.009687 -0.076707 0.080749 -0.067869 0.092308 22 O 0.054462 0.082536 0.270814 -0.509613 0.035853 0.003245 23 O 0.062169 0.011393 0.052768 -0.513832 0.273237 0.049666 24 H 0.026364 -0.048585 0.480161 -0.104467 0.003454 -0.009060 25 H -0.147667 0.480134 -0.048527 0.033657 0.000560 -0.001192 26 H -0.115720 0.007510 0.010051 0.001620 -0.004803 -0.006195 27 H 0.024202 -0.005316 0.000664 -0.000447 0.002696 0.003390 28 H 0.021588 0.005924 -0.001109 0.001503 -0.012014 -0.011187 29 H -0.001547 -0.000429 0.000105 0.000128 0.001719 -0.000112 30 H -0.000005 -0.000000 0.000000 0.000000 0.000003 -0.000002 31 H -0.000024 -0.000001 0.000000 0.000001 0.000030 -0.000012 32 H 0.000032 -0.000001 0.000000 -0.000005 -0.000093 0.000071 19 20 21 22 23 24 1 C 0.000041 -0.000001 0.000000 -0.000000 -0.000000 0.000000 2 O 0.000025 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 3 C 0.002324 -0.000184 0.000474 0.000022 -0.000169 0.000009 4 C -0.014285 0.001108 -0.000779 -0.000156 -0.000779 0.000002 5 C -0.011977 -0.000103 -0.000672 -0.000126 0.000064 0.000110 6 C 0.028473 -0.002122 0.001035 0.000508 0.001211 0.000239 7 C 0.008397 -0.000286 0.000547 0.000056 0.000262 0.000027 8 C -0.001634 0.000060 -0.000031 -0.000017 -0.000082 -0.000004 9 H -0.000003 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 H 0.000019 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 C 0.018776 -0.000248 -0.001893 -0.000422 -0.000486 0.001231 12 C -0.030659 -0.001458 -0.009844 0.010619 0.013214 0.004717 13 C -0.084056 0.034832 -0.038208 0.054462 0.062169 0.026364 14 C 0.027174 -0.015092 0.009687 0.082536 0.011393 -0.048585 15 C -0.010644 0.009056 -0.076707 0.270814 0.052768 0.480161 16 C 0.037774 -0.110896 0.080749 -0.509613 -0.513832 -0.104467 17 C -0.116137 0.513963 -0.067869 0.035853 0.273237 0.003454 18 C 0.491960 -0.073568 0.092308 0.003245 0.049666 -0.009060 19 H 0.531470 -0.004862 -0.000735 0.000046 0.000200 0.000084 20 H -0.004862 0.511956 -0.009774 0.000166 0.003238 -0.000293 21 N -0.000735 -0.009774 6.222921 0.426661 0.430242 -0.009325 22 O 0.000046 0.000166 0.426661 7.873751 -0.063967 0.002525 23 O 0.000200 0.003238 0.430242 -0.063967 7.868361 0.000052 24 H 0.000084 -0.000293 -0.009325 0.002525 0.000052 0.513773 25 H -0.000372 0.000078 -0.000564 0.000166 0.000047 -0.005386 26 H 0.000062 0.000025 -0.000026 0.000001 0.000001 -0.000019 27 H -0.000164 -0.000001 0.000002 -0.000000 0.000000 -0.000001 28 H -0.000401 0.000022 -0.000005 -0.000005 -0.000008 -0.000004 29 H 0.000030 -0.000001 0.000000 -0.000000 0.000001 -0.000000 30 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 31 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 32 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 25 26 27 28 29 30 1 C -0.000000 -0.000002 0.000010 0.000088 -0.001881 0.407085 2 O 0.000000 0.000000 -0.000006 -0.000807 0.007968 -0.047120 3 C 0.000020 -0.000591 -0.000096 0.032802 -0.096080 0.020095 4 C -0.000225 0.001464 -0.001335 -0.122217 0.502772 -0.000607 5 C -0.001851 -0.002828 -0.005284 0.515632 -0.117651 0.002236 6 C 0.003702 0.017777 -0.107104 -0.072325 0.031311 -0.001296 7 C 0.000465 -0.001003 -0.006114 0.020042 -0.010580 0.000177 8 C -0.000099 -0.000475 0.018856 -0.010217 0.031084 -0.009084 9 H -0.000000 -0.000001 -0.000023 0.000107 -0.000347 0.000268 10 H 0.000000 -0.000075 0.004908 -0.000479 0.000094 -0.000002 11 C -0.008309 0.028708 0.404397 -0.037495 0.005879 -0.000126 12 C 0.031257 0.389596 -0.007752 0.010283 -0.001088 -0.000002 13 C -0.147667 -0.115720 0.024202 0.021588 -0.001547 -0.000005 14 C 0.480134 0.007510 -0.005316 0.005924 -0.000429 -0.000000 15 C -0.048527 0.010051 0.000664 -0.001109 0.000105 0.000000 16 C 0.033657 0.001620 -0.000447 0.001503 0.000128 0.000000 17 C 0.000560 -0.004803 0.002696 -0.012014 0.001719 0.000003 18 C -0.001192 -0.006195 0.003390 -0.011187 -0.000112 -0.000002 19 H -0.000372 0.000062 -0.000164 -0.000401 0.000030 -0.000000 20 H 0.000078 0.000025 -0.000001 0.000022 -0.000001 0.000000 21 N -0.000564 -0.000026 0.000002 -0.000005 0.000000 0.000000 22 O 0.000166 0.000001 -0.000000 -0.000005 -0.000000 0.000000 23 O 0.000047 0.000001 0.000000 -0.000008 0.000001 -0.000000 24 H -0.005386 -0.000019 -0.000001 -0.000004 -0.000000 -0.000000 25 H 0.547454 0.004665 -0.000066 0.000011 -0.000000 0.000000 26 H 0.004665 0.574281 -0.013194 -0.000193 -0.000002 -0.000000 27 H -0.000066 -0.013194 0.579211 0.000089 0.000024 0.000000 28 H 0.000011 -0.000193 0.000089 0.548687 -0.005785 -0.000001 29 H -0.000000 -0.000002 0.000024 -0.005785 0.548074 -0.000045 30 H 0.000000 -0.000000 0.000000 -0.000001 -0.000045 0.531953 31 H 0.000000 -0.000000 0.000001 -0.000001 0.000096 -0.025771 32 H 0.000000 -0.000000 -0.000001 -0.000002 0.000080 -0.025523 31 32 1 C 0.413637 0.414595 2 O -0.030970 -0.032290 3 C -0.045742 -0.043390 4 C 0.013594 0.000749 5 C -0.006369 -0.002146 6 C 0.002881 0.002027 7 C 0.016469 0.007582 8 C 0.012738 0.028452 9 H -0.001466 -0.001395 10 H 0.000052 0.000038 11 C 0.000189 -0.000019 12 C 0.000053 -0.000074 13 C -0.000024 0.000032 14 C -0.000001 -0.000001 15 C 0.000000 0.000000 16 C 0.000001 -0.000005 17 C 0.000030 -0.000093 18 C -0.000012 0.000071 19 H 0.000000 -0.000000 20 H -0.000000 0.000000 21 N -0.000000 0.000000 22 O -0.000000 0.000000 23 O 0.000000 -0.000000 24 H -0.000000 0.000000 25 H 0.000000 0.000000 26 H -0.000000 -0.000000 27 H 0.000001 -0.000001 28 H -0.000001 -0.000002 29 H 0.000096 0.000080 30 H -0.025771 -0.025523 31 H 0.550816 -0.046012 32 H -0.046012 0.552033 Mulliken charges: 1 1 C -0.171296 2 O -0.466172 3 C 0.335630 4 C -0.288439 5 C -0.531989 6 C 0.897077 7 C -0.282993 8 C -0.062104 9 H 0.108098 10 H 0.101585 11 C -0.337521 12 C -0.499227 13 C 1.339741 14 C -0.469965 15 C -0.244642 16 C 0.765991 17 C -0.356543 18 C -0.825366 19 H 0.129077 20 H 0.144385 21 N -0.048195 22 O -0.187123 23 O -0.186803 24 H 0.144397 25 H 0.112044 26 H 0.109364 27 H 0.108455 28 H 0.117477 29 H 0.106184 30 H 0.147768 31 H 0.145812 32 H 0.145294 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267577 2 O -0.466172 3 C 0.335630 4 C -0.182255 5 C -0.414512 6 C 0.897077 7 C -0.181409 8 C 0.045994 11 C -0.229066 12 C -0.389863 13 C 1.339741 14 C -0.357920 15 C -0.100245 16 C 0.765991 17 C -0.212158 18 C -0.696289 21 N -0.048195 22 O -0.187123 23 O -0.186803 Electronic spatial extent (au): = 7525.2430 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.7892 Y= 4.1909 Z= -0.8070 Tot= 8.8818 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.3272 YY= -110.2625 ZZ= -111.3997 XY= 20.5736 XZ= 8.5349 YZ= 0.1139 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6641 YY= 3.4006 ZZ= 2.2634 XY= 20.5736 XZ= 8.5349 YZ= 0.1139 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -348.6959 YYY= 21.1986 ZZZ= 0.4570 XYY= -35.3522 XXY= 59.5439 XXZ= -31.6640 XZZ= 7.2614 YZZ= -12.7560 YYZ= 2.6725 XYZ= 3.0501 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8075.4359 YYYY= -1595.2774 ZZZZ= -344.9869 XXXY= 700.4297 XXXZ= 141.9018 YYYX= 107.6219 YYYZ= -11.7029 ZZZX= 6.4115 ZZZY= 2.9137 XXYY= -1680.0454 XXZZ= -1391.0225 YYZZ= -334.4473 XXYZ= 22.4583 YYXZ= 59.1429 ZZXY= -2.5218 N-N= 1.273971002772D+03 E-N=-4.552535169240D+03 KE= 8.565629618576D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C15H13N1O3\ESSELMAN\04- Apr-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Chlorofo rm)\\C15H13O3N cis-Knoevenagel 1 Cs (chloroform)\\0,1\C,-0.0008326399, -0.0040847981,0.0034397175\O,0.0000205825,-0.0014381847,1.4306649939\C ,1.1949843988,-0.0005251331,2.0786904028\C,1.1329337249,0.0135710767,3 .478128744\C,2.2915625096,0.0070889011,4.2291951967\C,3.5580066615,-0. 0109880159,3.6186265552\C,3.5971168949,0.0132689699,2.2201229271\C,2.4 400260328,0.0034112312,1.4485247277\H,2.5216475565,0.0092829864,0.3710 030451\H,4.5578970285,0.030832606,1.7175641317\C,4.8206199417,0.025949 8334,4.3644458979\C,5.1554631525,-0.4614990779,5.5747569992\C,4.416424 168,-1.3313423955,6.497165944\C,4.6563726893,-1.2101679673,7.877044964 5\C,4.0265711737,-2.0320813734,8.7948263848\C,3.1554112492,-3.01137780 91,8.3296839598\C,2.9156036747,-3.1819025845,6.9684249104\C,3.54371995 74,-2.3451753901,6.0647798916\H,3.3703996648,-2.4887463445,5.007375218 5\H,2.2525595208,-3.96635661,6.6339083178\N,2.4892312468,-3.8882114585 ,9.2878006692\O,2.731074924,-3.7335375576,10.4842736952\O,1.7157263939 ,-4.7415723921,8.8552010897\H,4.2036415727,-1.9269938665,9.8551832412\ H,5.3443665439,-0.4518254103,8.2308450662\H,6.1413431284,-0.1839919542 ,5.9371671033\H,5.6140457933,0.5629261469,3.8504080394\H,2.2146941337, 0.0385780227,5.3080875503\H,0.1614064862,0.0402843169,3.9560494867\H,- 1.0471907805,-0.0085647369,-0.2915790343\H,0.4859708601,0.8907623856,- 0.3923756415\H,0.492751025,-0.8966403577,-0.3890765379\\Version=ES64L- G16RevC.01\State=1-A\HF=-859.9934998\RMSD=7.483e-09\RMSF=6.428e-06\Dip ole=0.9654631,1.7279479,-2.879711\Quadrupole=6.606113,-8.6740112,2.067 8983,-1.0996209,9.4049514,11.6823577\PG=C01 [X(C15H13N1O3)]\\@ The archive entry for this job was punched. PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 4 hours 18 minutes 9.5 seconds. Elapsed time: 0 days 0 hours 16 minutes 17.6 seconds. File lengths (MBytes): RWF= 318 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 4 09:02:00 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 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=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/238648/Gau-101930.chk" ------------------------------------------- C15H13O3N cis-Knoevenagel 1 Cs (chloroform) ------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0008326399,-0.0040847981,0.0034397175 O,0,0.0000205825,-0.0014381847,1.4306649939 C,0,1.1949843988,-0.0005251331,2.0786904028 C,0,1.1329337249,0.0135710767,3.478128744 C,0,2.2915625096,0.0070889011,4.2291951967 C,0,3.5580066615,-0.0109880159,3.6186265552 C,0,3.5971168949,0.0132689699,2.2201229271 C,0,2.4400260328,0.0034112312,1.4485247277 H,0,2.5216475565,0.0092829864,0.3710030451 H,0,4.5578970285,0.030832606,1.7175641317 C,0,4.8206199417,0.0259498334,4.3644458979 C,0,5.1554631525,-0.4614990779,5.5747569992 C,0,4.416424168,-1.3313423955,6.497165944 C,0,4.6563726893,-1.2101679673,7.8770449645 C,0,4.0265711737,-2.0320813734,8.7948263848 C,0,3.1554112492,-3.0113778091,8.3296839598 C,0,2.9156036747,-3.1819025845,6.9684249104 C,0,3.5437199574,-2.3451753901,6.0647798916 H,0,3.3703996648,-2.4887463445,5.0073752185 H,0,2.2525595208,-3.96635661,6.6339083178 N,0,2.4892312468,-3.8882114585,9.2878006692 O,0,2.731074924,-3.7335375576,10.4842736952 O,0,1.7157263939,-4.7415723921,8.8552010897 H,0,4.2036415727,-1.9269938665,9.8551832412 H,0,5.3443665439,-0.4518254103,8.2308450662 H,0,6.1413431284,-0.1839919542,5.9371671033 H,0,5.6140457933,0.5629261469,3.8504080394 H,0,2.2146941337,0.0385780227,5.3080875503 H,0,0.1614064862,0.0402843169,3.9560494867 H,0,-1.0471907805,-0.0085647369,-0.2915790343 H,0,0.4859708601,0.8907623856,-0.3923756415 H,0,0.492751025,-0.8966403577,-0.3890765379 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4272 calculate D2E/DX2 analytically ! ! R2 R(1,30) 1.0872 calculate D2E/DX2 analytically ! ! R3 R(1,31) 1.0929 calculate D2E/DX2 analytically ! ! R4 R(1,32) 1.0929 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3594 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4009 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3954 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3808 calculate D2E/DX2 analytically ! ! R9 R(4,29) 1.083 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4061 calculate D2E/DX2 analytically ! ! R11 R(5,28) 1.0821 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3993 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.4669 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3908 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0844 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0806 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3471 calculate D2E/DX2 analytically ! ! R18 R(11,27) 1.0872 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.4675 calculate D2E/DX2 analytically ! ! R20 R(12,26) 1.0864 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.4058 calculate D2E/DX2 analytically ! ! R22 R(13,18) 1.4059 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.3837 calculate D2E/DX2 analytically ! ! R24 R(14,25) 1.0833 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.3908 calculate D2E/DX2 analytically ! ! R26 R(15,24) 1.0802 calculate D2E/DX2 analytically ! ! R27 R(16,17) 1.3927 calculate D2E/DX2 analytically ! ! R28 R(16,21) 1.4597 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3825 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.0802 calculate D2E/DX2 analytically ! ! R31 R(18,19) 1.0811 calculate D2E/DX2 analytically ! ! R32 R(21,22) 1.2304 calculate D2E/DX2 analytically ! ! R33 R(21,23) 1.2303 calculate D2E/DX2 analytically ! ! A1 A(2,1,30) 105.7802 calculate D2E/DX2 analytically ! ! A2 A(2,1,31) 111.1241 calculate D2E/DX2 analytically ! ! A3 A(2,1,32) 111.1252 calculate D2E/DX2 analytically ! ! A4 A(30,1,31) 109.4998 calculate D2E/DX2 analytically ! ! A5 A(30,1,32) 109.5033 calculate D2E/DX2 analytically ! ! A6 A(31,1,32) 109.7225 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.5051 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 115.931 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 124.6833 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.381 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 120.4088 calculate D2E/DX2 analytically ! ! A12 A(3,4,29) 118.7377 calculate D2E/DX2 analytically ! ! A13 A(5,4,29) 120.8503 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 121.3087 calculate D2E/DX2 analytically ! ! A15 A(4,5,28) 118.8549 calculate D2E/DX2 analytically ! ! A16 A(6,5,28) 119.8227 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 117.3199 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 123.653 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 118.9248 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 122.0806 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 119.2242 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 118.6926 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 119.4575 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 121.178 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.3614 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 131.4265 calculate D2E/DX2 analytically ! ! A27 A(6,11,27) 113.5896 calculate D2E/DX2 analytically ! ! A28 A(12,11,27) 114.968 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 130.8469 calculate D2E/DX2 analytically ! ! A30 A(11,12,26) 115.6489 calculate D2E/DX2 analytically ! ! A31 A(13,12,26) 113.4982 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 118.6791 calculate D2E/DX2 analytically ! ! A33 A(12,13,18) 123.1438 calculate D2E/DX2 analytically ! ! A34 A(14,13,18) 118.0342 calculate D2E/DX2 analytically ! ! A35 A(13,14,15) 121.478 calculate D2E/DX2 analytically ! ! A36 A(13,14,25) 119.2943 calculate D2E/DX2 analytically ! ! A37 A(15,14,25) 119.2263 calculate D2E/DX2 analytically ! ! A38 A(14,15,16) 118.7857 calculate D2E/DX2 analytically ! ! A39 A(14,15,24) 121.2471 calculate D2E/DX2 analytically ! ! A40 A(16,15,24) 119.9667 calculate D2E/DX2 analytically ! ! A41 A(15,16,17) 121.397 calculate D2E/DX2 analytically ! ! A42 A(15,16,21) 119.2961 calculate D2E/DX2 analytically ! ! A43 A(17,16,21) 119.3037 calculate D2E/DX2 analytically ! ! A44 A(16,17,18) 119.1141 calculate D2E/DX2 analytically ! ! A45 A(16,17,20) 119.8206 calculate D2E/DX2 analytically ! ! A46 A(18,17,20) 121.0631 calculate D2E/DX2 analytically ! ! A47 A(13,18,17) 121.163 calculate D2E/DX2 analytically ! ! A48 A(13,18,19) 119.7432 calculate D2E/DX2 analytically ! ! A49 A(17,18,19) 119.0851 calculate D2E/DX2 analytically ! ! A50 A(16,21,22) 118.2332 calculate D2E/DX2 analytically ! ! A51 A(16,21,23) 118.2159 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 123.5509 calculate D2E/DX2 analytically ! ! D1 D(30,1,2,3) 179.7708 calculate D2E/DX2 analytically ! ! D2 D(31,1,2,3) -61.4754 calculate D2E/DX2 analytically ! ! D3 D(32,1,2,3) 61.0121 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 179.4776 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 0.2699 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 179.5873 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,29) -1.0582 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) -1.1604 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,29) 178.1941 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) 179.5598 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.201 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.3775 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) -178.9813 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 0.1278 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,28) 178.774 calculate D2E/DX2 analytically ! ! D16 D(29,4,5,6) -179.213 calculate D2E/DX2 analytically ! ! D17 D(29,4,5,28) -0.5667 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 1.632 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,11) 177.9088 calculate D2E/DX2 analytically ! ! D20 D(28,5,6,7) -177.0013 calculate D2E/DX2 analytically ! ! D21 D(28,5,6,11) -0.7245 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) -2.4446 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,10) 178.1497 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) -178.904 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,10) 1.6904 calculate D2E/DX2 analytically ! ! D26 D(5,6,11,12) 32.1768 calculate D2E/DX2 analytically ! ! D27 D(5,6,11,27) -146.277 calculate D2E/DX2 analytically ! ! D28 D(7,6,11,12) -151.6026 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,27) 29.9437 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,3) 1.4707 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) -179.1587 calculate D2E/DX2 analytically ! ! D32 D(10,7,8,3) -179.1206 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,9) 0.25 calculate D2E/DX2 analytically ! ! D34 D(6,11,12,13) 8.0804 calculate D2E/DX2 analytically ! ! D35 D(6,11,12,26) -172.8817 calculate D2E/DX2 analytically ! ! D36 D(27,11,12,13) -173.4827 calculate D2E/DX2 analytically ! ! D37 D(27,11,12,26) 5.5552 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,14) -150.7897 calculate D2E/DX2 analytically ! ! D39 D(11,12,13,18) 33.6459 calculate D2E/DX2 analytically ! ! D40 D(26,12,13,14) 30.1561 calculate D2E/DX2 analytically ! ! D41 D(26,12,13,18) -145.4083 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) -177.7356 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,25) 2.7038 calculate D2E/DX2 analytically ! ! D44 D(18,13,14,15) -1.9428 calculate D2E/DX2 analytically ! ! D45 D(18,13,14,25) 178.4966 calculate D2E/DX2 analytically ! ! D46 D(12,13,18,17) 176.9595 calculate D2E/DX2 analytically ! ! D47 D(12,13,18,19) -1.9579 calculate D2E/DX2 analytically ! ! D48 D(14,13,18,17) 1.3682 calculate D2E/DX2 analytically ! ! D49 D(14,13,18,19) -177.5492 calculate D2E/DX2 analytically ! ! D50 D(13,14,15,16) 1.0783 calculate D2E/DX2 analytically ! ! D51 D(13,14,15,24) -179.1715 calculate D2E/DX2 analytically ! ! D52 D(25,14,15,16) -179.3608 calculate D2E/DX2 analytically ! ! D53 D(25,14,15,24) 0.3894 calculate D2E/DX2 analytically ! ! D54 D(14,15,16,17) 0.4056 calculate D2E/DX2 analytically ! ! D55 D(14,15,16,21) 179.7494 calculate D2E/DX2 analytically ! ! D56 D(24,15,16,17) -179.3479 calculate D2E/DX2 analytically ! ! D57 D(24,15,16,21) -0.0041 calculate D2E/DX2 analytically ! ! D58 D(15,16,17,18) -0.9595 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,20) 178.5085 calculate D2E/DX2 analytically ! ! D60 D(21,16,17,18) 179.6967 calculate D2E/DX2 analytically ! ! D61 D(21,16,17,20) -0.8352 calculate D2E/DX2 analytically ! ! D62 D(15,16,21,22) -0.4522 calculate D2E/DX2 analytically ! ! D63 D(15,16,21,23) 179.5131 calculate D2E/DX2 analytically ! ! D64 D(17,16,21,22) 178.9055 calculate D2E/DX2 analytically ! ! D65 D(17,16,21,23) -1.1292 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,13) 0.0421 calculate D2E/DX2 analytically ! ! D67 D(16,17,18,19) 178.9665 calculate D2E/DX2 analytically ! ! D68 D(20,17,18,13) -179.4191 calculate D2E/DX2 analytically ! ! D69 D(20,17,18,19) -0.4947 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 -0.000833 -0.004085 0.003440 2 8 0 0.000021 -0.001438 1.430665 3 6 0 1.194984 -0.000525 2.078690 4 6 0 1.132934 0.013571 3.478129 5 6 0 2.291563 0.007089 4.229195 6 6 0 3.558007 -0.010988 3.618627 7 6 0 3.597117 0.013269 2.220123 8 6 0 2.440026 0.003411 1.448525 9 1 0 2.521648 0.009283 0.371003 10 1 0 4.557897 0.030833 1.717564 11 6 0 4.820620 0.025950 4.364446 12 6 0 5.155463 -0.461499 5.574757 13 6 0 4.416424 -1.331342 6.497166 14 6 0 4.656373 -1.210168 7.877045 15 6 0 4.026571 -2.032081 8.794826 16 6 0 3.155411 -3.011378 8.329684 17 6 0 2.915604 -3.181903 6.968425 18 6 0 3.543720 -2.345175 6.064780 19 1 0 3.370400 -2.488746 5.007375 20 1 0 2.252560 -3.966357 6.633908 21 7 0 2.489231 -3.888211 9.287801 22 8 0 2.731075 -3.733538 10.484274 23 8 0 1.715726 -4.741572 8.855201 24 1 0 4.203642 -1.926994 9.855183 25 1 0 5.344367 -0.451825 8.230845 26 1 0 6.141343 -0.183992 5.937167 27 1 0 5.614046 0.562926 3.850408 28 1 0 2.214694 0.038578 5.308088 29 1 0 0.161406 0.040284 3.956049 30 1 0 -1.047191 -0.008565 -0.291579 31 1 0 0.485971 0.890762 -0.392376 32 1 0 0.492751 -0.896640 -0.389077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427228 0.000000 3 C 2.395132 1.359366 0.000000 4 C 3.655024 2.340048 1.400884 0.000000 5 C 4.807516 3.617044 2.413962 1.380784 0.000000 6 C 5.072964 4.176905 2.820530 2.429264 1.406059 7 C 4.226018 3.682738 2.406332 2.766727 2.396014 8 C 2.836568 2.440076 1.395440 2.414101 2.784633 9 H 2.549154 2.735252 2.162482 3.403348 3.865047 10 H 4.870468 4.567011 3.382392 3.851008 3.383065 11 C 6.501206 5.643226 4.286095 3.792722 2.532742 12 C 7.605011 6.630516 5.302864 4.560952 3.198756 13 C 7.965064 6.851474 5.627759 4.658829 3.383804 14 C 9.227018 8.043535 6.860420 5.767376 4.514515 15 C 9.880346 8.635247 7.566478 6.389453 5.292774 16 C 9.398512 8.161660 7.209953 6.064513 5.164435 17 C 8.192383 7.020168 6.082039 5.056791 4.249997 18 C 7.401649 6.286965 5.186796 4.250452 3.235802 19 H 6.525191 5.508086 4.415979 3.688691 2.828188 20 H 8.046147 6.918689 6.131582 5.201186 4.644614 21 N 10.367556 9.112506 8.292192 7.128516 6.387639 22 O 11.455131 10.166369 9.324633 8.104378 7.301470 23 O 10.185482 8.974199 8.286724 7.201663 6.654420 24 H 10.882648 9.609927 8.557870 7.339064 6.248877 25 H 9.821498 8.660677 7.434383 6.367187 5.054050 26 H 8.542120 7.619562 6.275983 5.583016 4.215980 27 H 6.829899 6.139295 4.794222 4.529983 3.389886 28 H 5.748884 4.465511 3.386789 2.125930 1.082085 29 H 3.956187 2.530880 2.143461 1.083045 2.147854 30 H 1.087162 2.015646 3.262758 4.354782 5.620046 31 H 1.092886 2.087019 2.720893 4.021048 5.039837 32 H 1.092863 2.087014 2.717725 4.024127 5.037944 6 7 8 9 10 6 C 0.000000 7 C 1.399261 0.000000 8 C 2.441194 1.390798 0.000000 9 H 3.409034 2.139134 1.080625 0.000000 10 H 2.148387 1.084423 2.135067 2.441312 0.000000 11 C 1.466903 2.468854 3.764350 4.607943 2.659893 12 C 2.565399 3.729265 4.961404 5.851297 3.934134 13 C 3.281190 4.557668 5.583592 6.551132 4.971934 14 C 4.558351 5.883841 6.907303 7.898403 6.284026 15 C 5.576506 6.898885 7.786431 8.797316 7.390911 16 C 5.599865 6.831568 7.546594 8.536196 7.412296 17 C 4.657095 5.763675 6.390751 7.339267 6.371054 18 C 3.381169 4.510709 5.295641 6.245575 5.056902 19 H 2.846595 3.752367 4.443181 5.334461 4.310601 20 H 5.142087 6.093173 6.533177 7.423079 6.742592 21 N 6.950876 8.148683 8.752222 9.731433 8.771931 22 O 7.853553 9.115085 9.782344 10.785676 9.714060 23 O 7.293431 8.376897 8.826003 9.757139 9.044316 24 H 6.556109 7.901053 8.803903 9.824864 8.377316 25 H 4.965680 6.276781 7.392043 8.364059 6.578322 26 H 3.475513 4.508705 5.820892 6.642419 4.512039 27 H 2.147184 2.651029 4.019515 4.687825 2.438770 28 H 2.158987 3.383380 3.866295 4.946704 4.287484 29 H 3.413704 3.849452 3.388384 4.292349 4.933562 30 H 6.041321 5.280030 3.897279 3.629868 5.954428 31 H 5.132124 4.156245 2.827479 2.346004 4.666038 32 H 5.122681 4.156073 2.824668 2.348369 4.671569 11 12 13 14 15 11 C 0.000000 12 C 1.347063 0.000000 13 C 2.560100 1.467530 0.000000 14 C 3.727374 2.471867 1.405818 0.000000 15 C 4.949169 3.756324 2.433570 1.383660 0.000000 16 C 5.265111 4.253435 2.787615 2.387912 1.390791 17 C 4.549737 3.789443 2.428810 2.782733 2.427361 18 C 3.184940 2.527068 1.405855 2.410507 2.790041 19 H 2.973246 2.760092 2.157134 3.394627 3.870903 20 H 5.261550 4.672545 3.412376 3.862678 3.399721 21 N 6.707865 5.712954 4.247269 3.722721 2.460012 22 O 7.480123 6.378656 4.950553 4.107531 2.725343 23 O 7.248208 6.396259 4.948107 4.698405 3.561599 24 H 5.860277 4.623385 3.417069 2.152170 1.080164 25 H 3.930855 2.662815 2.154129 1.083325 2.133511 26 H 2.064422 1.086421 2.146010 2.649774 4.006733 27 H 1.087246 2.057456 3.468123 4.502755 5.805292 28 H 2.771546 2.994881 2.852754 3.757752 4.441607 29 H 4.677100 5.273766 5.142354 6.094469 6.530541 30 H 7.490725 8.549384 8.814073 10.034984 10.601908 31 H 6.493415 7.696716 8.237232 9.496814 10.270518 32 H 6.494428 7.582713 7.937538 9.260821 9.905614 16 17 18 19 20 16 C 0.000000 17 C 1.392700 0.000000 18 C 2.392572 1.382468 0.000000 19 H 3.370030 2.129089 1.081091 0.000000 20 H 2.145409 1.080230 2.149240 2.465463 0.000000 21 N 1.459665 2.461741 3.725690 4.588791 2.665570 22 O 2.311673 3.563642 4.703176 5.652845 3.886965 23 O 2.311371 2.726206 4.107399 4.755937 2.413150 24 H 2.145186 3.401060 3.870081 4.950869 4.282795 25 H 3.369362 3.865995 3.393956 4.293757 4.945847 26 H 4.757524 4.522870 3.381515 3.722168 5.469403 27 H 6.235739 5.570221 4.200803 3.960458 6.289822 28 H 4.395136 3.690459 2.832168 2.795255 4.218855 29 H 6.115994 5.200240 4.645127 4.218877 5.253287 30 H 10.050121 8.858977 8.181657 7.331120 8.632198 31 H 9.921035 8.756204 7.843212 6.992733 8.722448 32 H 9.358347 8.076228 7.284156 6.319601 7.863994 21 22 23 24 25 21 N 0.000000 22 O 1.230431 0.000000 23 O 1.230316 2.168166 0.000000 24 H 2.665990 2.414085 3.887356 0.000000 25 H 4.591046 4.762024 5.653210 2.473024 0.000000 26 H 6.187561 6.701148 6.990890 4.705698 2.442921 27 H 7.690405 8.413043 8.269374 6.651787 4.504517 28 H 5.597603 6.425606 5.973343 5.338114 4.310204 29 H 7.019930 7.966344 7.020239 7.416848 6.736403 30 H 10.923482 12.011233 10.662957 11.584835 10.662092 31 H 10.979866 12.030218 10.897393 11.259364 9.988317 32 H 10.323632 11.458090 10.086419 10.944277 9.901469 26 27 28 29 30 26 H 0.000000 27 H 2.278265 0.000000 28 H 3.982945 3.735688 0.000000 29 H 6.303552 5.478649 2.458455 0.000000 30 H 9.513310 7.864778 6.480616 4.416497 0.000000 31 H 8.555784 6.663771 6.017473 4.442686 1.780318 32 H 8.510924 6.806704 6.024732 4.457324 1.780338 31 32 31 H 0.000000 32 H 1.787419 0.000000 Stoichiometry C15H13NO3 Framework group C1[X(C15H13NO3)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.848252 -1.834994 -0.182430 2 8 0 -4.575911 -1.835107 0.464199 3 6 0 -3.751704 -0.770880 0.274521 4 6 0 -2.521730 -0.821805 0.943137 5 6 0 -1.610121 0.206541 0.808828 6 6 0 -1.886328 1.327669 0.006468 7 6 0 -3.135619 1.375562 -0.621950 8 6 0 -4.058658 0.341200 -0.510534 9 1 0 -5.005441 0.418159 -1.025732 10 1 0 -3.392844 2.240355 -1.223566 11 6 0 -0.975408 2.468386 -0.137732 12 6 0 0.369336 2.543715 -0.113887 13 6 0 1.389473 1.489016 -0.089961 14 6 0 2.621241 1.755817 0.532846 15 6 0 3.640513 0.820216 0.548623 16 6 0 3.439566 -0.399876 -0.088006 17 6 0 2.244277 -0.688981 -0.741699 18 6 0 1.231313 0.251823 -0.738628 19 1 0 0.309971 0.033755 -1.260481 20 1 0 2.124457 -1.635378 -1.248524 21 7 0 4.509396 -1.392881 -0.082966 22 8 0 5.564471 -1.108917 0.482844 23 8 0 4.306994 -2.468839 -0.644235 24 1 0 4.580733 1.024153 1.039692 25 1 0 2.773907 2.712565 1.017531 26 1 0 0.784426 3.547612 -0.128124 27 1 0 -1.486203 3.419854 -0.263828 28 1 0 -0.676154 0.150774 1.352432 29 1 0 -2.306501 -1.676039 1.573174 30 1 0 -6.325457 -2.768942 0.103821 31 1 0 -6.460692 -0.994461 0.153456 32 1 0 -5.737791 -1.799782 -1.269126 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7637373 0.1567227 0.1353401 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1273.9710027721 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 591 RedAO= T EigKep= 1.06D-06 NBF= 591 NBsUse= 590 1.00D-06 EigRej= 6.75D-07 NBFU= 590 Initial guess from the checkpoint file: "/scratch/webmo-1704971/238648/Gau-101930.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18990768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 2171 999. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2414 619. Error on total polarization charges = 0.01658 SCF Done: E(RB3LYP) = -859.993499761 A.U. after 1 cycles NFock= 1 Conv=0.51D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 590 NBasis= 591 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 590 NOA= 67 NOB= 67 NVA= 523 NVB= 523 **** Warning!!: The largest alpha MO coefficient is 0.16575280D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.54D-14 1.01D-09 XBig12= 6.16D+02 1.72D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.54D-14 1.01D-09 XBig12= 9.92D+01 3.30D+00. 96 vectors produced by pass 2 Test12= 3.54D-14 1.01D-09 XBig12= 1.65D+00 1.56D-01. 96 vectors produced by pass 3 Test12= 3.54D-14 1.01D-09 XBig12= 9.71D-03 1.23D-02. 96 vectors produced by pass 4 Test12= 3.54D-14 1.01D-09 XBig12= 2.84D-05 4.05D-04. 92 vectors produced by pass 5 Test12= 3.54D-14 1.01D-09 XBig12= 4.72D-08 1.83D-05. 46 vectors produced by pass 6 Test12= 3.54D-14 1.01D-09 XBig12= 6.97D-11 6.94D-07. 3 vectors produced by pass 7 Test12= 3.54D-14 1.01D-09 XBig12= 1.09D-13 4.10D-08. 1 vectors produced by pass 8 Test12= 3.54D-14 1.01D-09 XBig12= 1.68D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 622 with 99 vectors. Isotropic polarizability for W= 0.000000 294.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16749 -19.16650 -19.16641 -14.56100 -10.24676 Alpha occ. eigenvalues -- -10.24052 -10.22730 -10.21350 -10.20422 -10.20342 Alpha occ. eigenvalues -- -10.19654 -10.19574 -10.19428 -10.19036 -10.18878 Alpha occ. eigenvalues -- -10.18746 -10.18580 -10.18256 -10.18015 -1.23999 Alpha occ. eigenvalues -- -1.08051 -1.06541 -0.90065 -0.87417 -0.83516 Alpha occ. eigenvalues -- -0.79861 -0.77847 -0.76725 -0.75636 -0.72115 Alpha occ. eigenvalues -- -0.69522 -0.64123 -0.62755 -0.62543 -0.60291 Alpha occ. eigenvalues -- -0.57658 -0.56838 -0.54624 -0.54605 -0.53182 Alpha occ. eigenvalues -- -0.51178 -0.50660 -0.48792 -0.47939 -0.46971 Alpha occ. eigenvalues -- -0.46236 -0.45326 -0.44820 -0.44241 -0.43528 Alpha occ. eigenvalues -- -0.42304 -0.40241 -0.39958 -0.39403 -0.37449 Alpha occ. eigenvalues -- -0.37029 -0.36063 -0.34682 -0.34050 -0.32936 Alpha occ. eigenvalues -- -0.32861 -0.31588 -0.30820 -0.28457 -0.27308 Alpha occ. eigenvalues -- -0.26694 -0.22155 Alpha virt. eigenvalues -- -0.11055 -0.05381 -0.03878 -0.02284 -0.00501 Alpha virt. eigenvalues -- -0.00315 0.00751 0.01180 0.02184 0.02380 Alpha virt. eigenvalues -- 0.02684 0.03095 0.03700 0.04082 0.04522 Alpha virt. eigenvalues -- 0.04949 0.04989 0.05377 0.06343 0.06748 Alpha virt. eigenvalues -- 0.07118 0.08012 0.08130 0.08813 0.09009 Alpha virt. eigenvalues -- 0.09790 0.10051 0.10589 0.11035 0.11134 Alpha virt. eigenvalues -- 0.11763 0.12392 0.12909 0.13155 0.13297 Alpha virt. eigenvalues -- 0.13684 0.13774 0.14018 0.14515 0.14581 Alpha virt. eigenvalues -- 0.15109 0.15413 0.15630 0.16308 0.16518 Alpha virt. eigenvalues -- 0.16653 0.17092 0.17483 0.18003 0.18301 Alpha virt. eigenvalues -- 0.18518 0.18958 0.19398 0.19472 0.19865 Alpha virt. eigenvalues -- 0.20109 0.20393 0.20706 0.20787 0.20992 Alpha virt. eigenvalues -- 0.21189 0.21645 0.21771 0.22063 0.22410 Alpha virt. eigenvalues -- 0.22933 0.23347 0.23510 0.23740 0.24073 Alpha virt. eigenvalues -- 0.24550 0.24661 0.25140 0.25815 0.26088 Alpha virt. eigenvalues -- 0.26229 0.26772 0.27008 0.27259 0.27702 Alpha virt. eigenvalues -- 0.28100 0.28198 0.28607 0.28810 0.29004 Alpha virt. eigenvalues -- 0.29508 0.29886 0.30386 0.30703 0.30859 Alpha virt. eigenvalues -- 0.30924 0.31964 0.32073 0.32537 0.32659 Alpha virt. eigenvalues -- 0.33346 0.33819 0.34338 0.34561 0.35429 Alpha virt. eigenvalues -- 0.35959 0.36688 0.37544 0.38730 0.39026 Alpha virt. eigenvalues -- 0.39673 0.40707 0.41516 0.42670 0.43055 Alpha virt. eigenvalues -- 0.43406 0.45033 0.45097 0.46633 0.48286 Alpha virt. eigenvalues -- 0.48524 0.49200 0.50386 0.50414 0.51050 Alpha virt. eigenvalues -- 0.51860 0.51951 0.52409 0.52621 0.53852 Alpha virt. eigenvalues -- 0.53945 0.54159 0.54590 0.55416 0.55788 Alpha virt. eigenvalues -- 0.56616 0.57175 0.57323 0.58388 0.59161 Alpha virt. eigenvalues -- 0.59615 0.59916 0.60833 0.61398 0.61774 Alpha virt. eigenvalues -- 0.62100 0.62422 0.62908 0.63554 0.64005 Alpha virt. eigenvalues -- 0.64421 0.64853 0.66047 0.66139 0.66440 Alpha virt. eigenvalues -- 0.67148 0.67290 0.67743 0.68300 0.68671 Alpha virt. eigenvalues -- 0.69214 0.69620 0.70066 0.70459 0.71126 Alpha virt. eigenvalues -- 0.71518 0.72214 0.72957 0.74170 0.75225 Alpha virt. eigenvalues -- 0.75265 0.76165 0.77197 0.77946 0.78364 Alpha virt. eigenvalues -- 0.78677 0.79591 0.79941 0.80340 0.80776 Alpha virt. eigenvalues -- 0.81405 0.81911 0.82322 0.82656 0.82852 Alpha virt. eigenvalues -- 0.83403 0.84349 0.84913 0.84979 0.85520 Alpha virt. eigenvalues -- 0.85715 0.86030 0.86712 0.88012 0.88175 Alpha virt. eigenvalues -- 0.88948 0.89717 0.90372 0.91698 0.91950 Alpha virt. eigenvalues -- 0.92642 0.94871 0.95177 0.95392 0.97634 Alpha virt. eigenvalues -- 0.99059 1.00879 1.01927 1.02583 1.02931 Alpha virt. eigenvalues -- 1.04067 1.04431 1.05467 1.06407 1.07422 Alpha virt. eigenvalues -- 1.07927 1.09388 1.10788 1.11270 1.11998 Alpha virt. eigenvalues -- 1.12556 1.13003 1.13548 1.14786 1.15433 Alpha virt. eigenvalues -- 1.16136 1.16745 1.16969 1.17207 1.18322 Alpha virt. eigenvalues -- 1.19666 1.20841 1.21307 1.22622 1.23621 Alpha virt. eigenvalues -- 1.24020 1.24650 1.25445 1.27662 1.27931 Alpha virt. eigenvalues -- 1.28533 1.29121 1.30026 1.30859 1.31365 Alpha virt. eigenvalues -- 1.32574 1.32933 1.33571 1.34910 1.35440 Alpha virt. eigenvalues -- 1.35838 1.36107 1.36974 1.37971 1.39557 Alpha virt. eigenvalues -- 1.40315 1.41386 1.42231 1.43341 1.44604 Alpha virt. eigenvalues -- 1.48040 1.49422 1.50625 1.51293 1.51607 Alpha virt. eigenvalues -- 1.52006 1.52623 1.53981 1.55743 1.57709 Alpha virt. eigenvalues -- 1.59797 1.60004 1.61176 1.62692 1.63860 Alpha virt. eigenvalues -- 1.64223 1.65344 1.66806 1.67562 1.67813 Alpha virt. eigenvalues -- 1.69832 1.72259 1.73232 1.73877 1.75470 Alpha virt. eigenvalues -- 1.75810 1.76578 1.77611 1.79584 1.80064 Alpha virt. eigenvalues -- 1.80885 1.82010 1.83487 1.84223 1.84916 Alpha virt. eigenvalues -- 1.85371 1.88071 1.88606 1.89322 1.90584 Alpha virt. eigenvalues -- 1.92980 1.94318 1.96801 1.97626 2.00136 Alpha virt. eigenvalues -- 2.02469 2.04763 2.05205 2.09159 2.14816 Alpha virt. eigenvalues -- 2.16569 2.17243 2.19335 2.20385 2.22545 Alpha virt. eigenvalues -- 2.24045 2.24757 2.26405 2.28022 2.31845 Alpha virt. eigenvalues -- 2.32813 2.36007 2.37144 2.38966 2.39182 Alpha virt. eigenvalues -- 2.40263 2.45084 2.49325 2.52066 2.52510 Alpha virt. eigenvalues -- 2.54448 2.57173 2.58856 2.59693 2.61868 Alpha virt. eigenvalues -- 2.63355 2.63520 2.65275 2.65811 2.67645 Alpha virt. eigenvalues -- 2.68004 2.70884 2.72019 2.72638 2.75959 Alpha virt. eigenvalues -- 2.76889 2.77850 2.78718 2.78961 2.80935 Alpha virt. eigenvalues -- 2.81428 2.82536 2.83108 2.83851 2.84295 Alpha virt. eigenvalues -- 2.85215 2.86523 2.87185 2.88387 2.89822 Alpha virt. eigenvalues -- 2.92503 2.94313 2.96317 2.97969 3.00053 Alpha virt. eigenvalues -- 3.03199 3.04289 3.04756 3.07039 3.07183 Alpha virt. eigenvalues -- 3.09573 3.09925 3.10249 3.11074 3.11824 Alpha virt. eigenvalues -- 3.13503 3.13866 3.16493 3.18055 3.18309 Alpha virt. eigenvalues -- 3.18775 3.21261 3.22858 3.24101 3.25938 Alpha virt. eigenvalues -- 3.26052 3.26881 3.28834 3.29850 3.30638 Alpha virt. eigenvalues -- 3.32889 3.33829 3.34732 3.35194 3.36166 Alpha virt. eigenvalues -- 3.36536 3.37250 3.39066 3.41185 3.42483 Alpha virt. eigenvalues -- 3.43597 3.44813 3.45753 3.45797 3.46019 Alpha virt. eigenvalues -- 3.47483 3.48119 3.50206 3.50985 3.51596 Alpha virt. eigenvalues -- 3.53873 3.54273 3.56714 3.56865 3.57542 Alpha virt. eigenvalues -- 3.58040 3.58452 3.59197 3.60389 3.60869 Alpha virt. eigenvalues -- 3.61868 3.62156 3.62823 3.63563 3.63874 Alpha virt. eigenvalues -- 3.65587 3.66407 3.67607 3.68886 3.70177 Alpha virt. eigenvalues -- 3.70723 3.72408 3.73083 3.75588 3.77041 Alpha virt. eigenvalues -- 3.78310 3.78594 3.80336 3.80558 3.80861 Alpha virt. eigenvalues -- 3.82492 3.84888 3.85226 3.86093 3.86955 Alpha virt. eigenvalues -- 3.88641 3.92033 3.93240 3.94294 3.95302 Alpha virt. eigenvalues -- 3.96297 3.97536 3.99982 4.00913 4.04288 Alpha virt. eigenvalues -- 4.05336 4.10035 4.10799 4.12061 4.13975 Alpha virt. eigenvalues -- 4.16504 4.17037 4.17687 4.23506 4.27315 Alpha virt. eigenvalues -- 4.32522 4.41636 4.46902 4.54167 4.55811 Alpha virt. eigenvalues -- 4.62423 4.65212 4.66743 4.75712 4.79859 Alpha virt. eigenvalues -- 4.81259 4.81696 4.83287 4.85063 5.00848 Alpha virt. eigenvalues -- 5.01712 5.03351 5.03976 5.04841 5.10611 Alpha virt. eigenvalues -- 5.12998 5.26065 5.28814 5.49076 5.49366 Alpha virt. eigenvalues -- 5.51472 5.89510 5.99139 6.32504 6.71834 Alpha virt. eigenvalues -- 6.73620 6.80759 6.83761 6.91437 6.95183 Alpha virt. eigenvalues -- 6.97527 7.02788 7.04258 7.07438 7.16068 Alpha virt. eigenvalues -- 7.25508 7.28893 7.43945 7.51061 23.67554 Alpha virt. eigenvalues -- 23.73055 23.87729 23.98987 24.00585 24.02905 Alpha virt. eigenvalues -- 24.04300 24.06547 24.07803 24.10555 24.13418 Alpha virt. eigenvalues -- 24.14669 24.16251 24.17777 24.25684 35.55362 Alpha virt. eigenvalues -- 49.93995 50.04193 50.05615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882287 0.203704 -0.050023 0.120217 0.048628 -0.014895 2 O 0.203704 8.432963 0.509974 -0.684580 0.076871 -0.063657 3 C -0.050023 0.509974 6.960390 -1.378985 1.184589 -0.963853 4 C 0.120217 -0.684580 -1.378985 10.119973 -2.053264 0.533242 5 C 0.048628 0.076871 1.184589 -2.053264 9.040588 -0.950261 6 C -0.014895 -0.063657 -0.963853 0.533242 -0.950261 7.370506 7 C -0.036729 0.072754 0.440617 -1.602059 0.268092 0.766900 8 C -0.205893 0.038718 -0.086751 -0.433596 -0.641014 -0.085757 9 H -0.003670 -0.006865 -0.145631 0.010764 -0.017014 0.040264 10 H 0.000539 -0.000464 0.009921 -0.015741 0.025634 -0.067513 11 C -0.005811 -0.008458 -0.405885 0.631459 0.229534 0.187550 12 C -0.000613 -0.001315 -0.135589 0.251049 -0.768224 -0.521520 13 C -0.000564 -0.000124 -0.093965 0.163677 0.159203 -0.704803 14 C -0.000197 -0.000010 -0.028251 0.164578 -0.014851 -0.353192 15 C -0.000004 0.000015 -0.006371 -0.020020 -0.053327 -0.004546 16 C 0.000104 0.000172 -0.009857 0.072648 -0.015728 -0.131676 17 C 0.000590 0.001606 0.040558 -0.238971 0.130670 0.210667 18 C 0.000057 -0.001929 -0.046010 0.268743 -0.487170 -0.050847 19 H 0.000041 0.000025 0.002324 -0.014285 -0.011977 0.028473 20 H -0.000001 0.000000 -0.000184 0.001108 -0.000103 -0.002122 21 N 0.000000 -0.000000 0.000474 -0.000779 -0.000672 0.001035 22 O -0.000000 -0.000000 0.000022 -0.000156 -0.000126 0.000508 23 O -0.000000 -0.000000 -0.000169 -0.000779 0.000064 0.001211 24 H 0.000000 -0.000000 0.000009 0.000002 0.000110 0.000239 25 H -0.000000 0.000000 0.000020 -0.000225 -0.001851 0.003702 26 H -0.000002 0.000000 -0.000591 0.001464 -0.002828 0.017777 27 H 0.000010 -0.000006 -0.000096 -0.001335 -0.005284 -0.107104 28 H 0.000088 -0.000807 0.032802 -0.122217 0.515632 -0.072325 29 H -0.001881 0.007968 -0.096080 0.502772 -0.117651 0.031311 30 H 0.407085 -0.047120 0.020095 -0.000607 0.002236 -0.001296 31 H 0.413637 -0.030970 -0.045742 0.013594 -0.006369 0.002881 32 H 0.414595 -0.032290 -0.043390 0.000749 -0.002146 0.002027 7 8 9 10 11 12 1 C -0.036729 -0.205893 -0.003670 0.000539 -0.005811 -0.000613 2 O 0.072754 0.038718 -0.006865 -0.000464 -0.008458 -0.001315 3 C 0.440617 -0.086751 -0.145631 0.009921 -0.405885 -0.135589 4 C -1.602059 -0.433596 0.010764 -0.015741 0.631459 0.251049 5 C 0.268092 -0.641014 -0.017014 0.025634 0.229534 -0.768224 6 C 0.766900 -0.085757 0.040264 -0.067513 0.187550 -0.521520 7 C 8.205743 -0.370874 0.017810 0.433208 -0.998475 -0.098769 8 C -0.370874 7.057882 0.437560 -0.030890 0.346897 -0.208583 9 H 0.017810 0.437560 0.556603 -0.006322 0.009616 0.001416 10 H 0.433208 -0.030890 -0.006322 0.563640 -0.009854 -0.007426 11 C -0.998475 0.346897 0.009616 -0.009854 9.393254 -2.013966 12 C -0.098769 -0.208583 0.001416 -0.007426 -2.013966 11.808813 13 C -0.592504 0.129466 -0.000073 0.000106 -0.627209 -1.851422 14 C -0.070700 -0.034528 -0.000003 0.000045 0.060964 0.196310 15 C 0.011552 0.014485 -0.000006 -0.000043 -0.169346 -0.249795 16 C -0.077201 0.014990 0.000009 0.000029 -0.038153 -0.837886 17 C 0.088841 0.034159 0.000040 0.000240 0.090080 0.438498 18 C -0.211255 0.016288 0.000263 -0.001248 -0.744859 0.089386 19 H 0.008397 -0.001634 -0.000003 0.000019 0.018776 -0.030659 20 H -0.000286 0.000060 -0.000000 -0.000000 -0.000248 -0.001458 21 N 0.000547 -0.000031 -0.000000 0.000000 -0.001893 -0.009844 22 O 0.000056 -0.000017 0.000000 -0.000000 -0.000422 0.010619 23 O 0.000262 -0.000082 0.000000 -0.000000 -0.000486 0.013214 24 H 0.000027 -0.000004 0.000000 -0.000000 0.001231 0.004717 25 H 0.000465 -0.000099 -0.000000 0.000000 -0.008309 0.031257 26 H -0.001003 -0.000475 -0.000001 -0.000075 0.028708 0.389596 27 H -0.006114 0.018856 -0.000023 0.004908 0.404397 -0.007752 28 H 0.020042 -0.010217 0.000107 -0.000479 -0.037495 0.010283 29 H -0.010580 0.031084 -0.000347 0.000094 0.005879 -0.001088 30 H 0.000177 -0.009084 0.000268 -0.000002 -0.000126 -0.000002 31 H 0.016469 0.012738 -0.001466 0.000052 0.000189 0.000053 32 H 0.007582 0.028452 -0.001395 0.000038 -0.000019 -0.000074 13 14 15 16 17 18 1 C -0.000564 -0.000197 -0.000004 0.000104 0.000590 0.000057 2 O -0.000124 -0.000010 0.000015 0.000172 0.001606 -0.001929 3 C -0.093965 -0.028251 -0.006371 -0.009857 0.040558 -0.046010 4 C 0.163677 0.164578 -0.020020 0.072648 -0.238971 0.268743 5 C 0.159203 -0.014851 -0.053327 -0.015728 0.130670 -0.487170 6 C -0.704803 -0.353192 -0.004546 -0.131676 0.210667 -0.050847 7 C -0.592504 -0.070700 0.011552 -0.077201 0.088841 -0.211255 8 C 0.129466 -0.034528 0.014485 0.014990 0.034159 0.016288 9 H -0.000073 -0.000003 -0.000006 0.000009 0.000040 0.000263 10 H 0.000106 0.000045 -0.000043 0.000029 0.000240 -0.001248 11 C -0.627209 0.060964 -0.169346 -0.038153 0.090080 -0.744859 12 C -1.851422 0.196310 -0.249795 -0.837886 0.438498 0.089386 13 C 10.449096 -0.859734 0.686630 -1.717101 -0.025713 -0.291129 14 C -0.859734 11.686873 -1.831958 -0.222317 -2.615688 -0.162311 15 C 0.686630 -1.831958 10.683703 -0.570466 -1.065335 -1.867157 16 C -1.717101 -0.222317 -0.570466 10.668364 -0.713602 -0.104493 17 C -0.025713 -2.615688 -1.065335 -0.713602 11.066688 -1.717385 18 C -0.291129 -0.162311 -1.867157 -0.104493 -1.717385 11.597110 19 H -0.084056 0.027174 -0.010644 0.037774 -0.116137 0.491960 20 H 0.034833 -0.015092 0.009056 -0.110896 0.513963 -0.073568 21 N -0.038208 0.009687 -0.076707 0.080749 -0.067869 0.092308 22 O 0.054462 0.082536 0.270814 -0.509613 0.035853 0.003245 23 O 0.062169 0.011393 0.052768 -0.513832 0.273237 0.049666 24 H 0.026364 -0.048585 0.480161 -0.104467 0.003454 -0.009060 25 H -0.147667 0.480134 -0.048527 0.033657 0.000560 -0.001192 26 H -0.115720 0.007510 0.010051 0.001620 -0.004803 -0.006195 27 H 0.024202 -0.005316 0.000664 -0.000447 0.002696 0.003390 28 H 0.021588 0.005924 -0.001109 0.001503 -0.012014 -0.011187 29 H -0.001547 -0.000429 0.000105 0.000128 0.001719 -0.000112 30 H -0.000005 -0.000000 0.000000 0.000000 0.000003 -0.000002 31 H -0.000024 -0.000001 0.000000 0.000001 0.000030 -0.000012 32 H 0.000032 -0.000001 0.000000 -0.000005 -0.000093 0.000071 19 20 21 22 23 24 1 C 0.000041 -0.000001 0.000000 -0.000000 -0.000000 0.000000 2 O 0.000025 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 3 C 0.002324 -0.000184 0.000474 0.000022 -0.000169 0.000009 4 C -0.014285 0.001108 -0.000779 -0.000156 -0.000779 0.000002 5 C -0.011977 -0.000103 -0.000672 -0.000126 0.000064 0.000110 6 C 0.028473 -0.002122 0.001035 0.000508 0.001211 0.000239 7 C 0.008397 -0.000286 0.000547 0.000056 0.000262 0.000027 8 C -0.001634 0.000060 -0.000031 -0.000017 -0.000082 -0.000004 9 H -0.000003 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 H 0.000019 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 C 0.018776 -0.000248 -0.001893 -0.000422 -0.000486 0.001231 12 C -0.030659 -0.001458 -0.009844 0.010619 0.013214 0.004717 13 C -0.084056 0.034833 -0.038208 0.054462 0.062169 0.026364 14 C 0.027174 -0.015092 0.009687 0.082536 0.011393 -0.048585 15 C -0.010644 0.009056 -0.076707 0.270814 0.052768 0.480161 16 C 0.037774 -0.110896 0.080749 -0.509613 -0.513832 -0.104467 17 C -0.116137 0.513963 -0.067869 0.035853 0.273237 0.003454 18 C 0.491960 -0.073568 0.092308 0.003245 0.049666 -0.009060 19 H 0.531470 -0.004862 -0.000735 0.000046 0.000200 0.000084 20 H -0.004862 0.511956 -0.009774 0.000166 0.003238 -0.000293 21 N -0.000735 -0.009774 6.222921 0.426661 0.430242 -0.009325 22 O 0.000046 0.000166 0.426661 7.873751 -0.063967 0.002525 23 O 0.000200 0.003238 0.430242 -0.063967 7.868361 0.000052 24 H 0.000084 -0.000293 -0.009325 0.002525 0.000052 0.513773 25 H -0.000372 0.000078 -0.000564 0.000166 0.000047 -0.005386 26 H 0.000062 0.000025 -0.000026 0.000001 0.000001 -0.000019 27 H -0.000164 -0.000001 0.000002 -0.000000 0.000000 -0.000001 28 H -0.000401 0.000022 -0.000005 -0.000005 -0.000008 -0.000004 29 H 0.000030 -0.000001 0.000000 -0.000000 0.000001 -0.000000 30 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 31 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 32 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 25 26 27 28 29 30 1 C -0.000000 -0.000002 0.000010 0.000088 -0.001881 0.407085 2 O 0.000000 0.000000 -0.000006 -0.000807 0.007968 -0.047120 3 C 0.000020 -0.000591 -0.000096 0.032802 -0.096080 0.020095 4 C -0.000225 0.001464 -0.001335 -0.122217 0.502772 -0.000607 5 C -0.001851 -0.002828 -0.005284 0.515632 -0.117651 0.002236 6 C 0.003702 0.017777 -0.107104 -0.072325 0.031311 -0.001296 7 C 0.000465 -0.001003 -0.006114 0.020042 -0.010580 0.000177 8 C -0.000099 -0.000475 0.018856 -0.010217 0.031084 -0.009084 9 H -0.000000 -0.000001 -0.000023 0.000107 -0.000347 0.000268 10 H 0.000000 -0.000075 0.004908 -0.000479 0.000094 -0.000002 11 C -0.008309 0.028708 0.404397 -0.037495 0.005879 -0.000126 12 C 0.031257 0.389596 -0.007752 0.010283 -0.001088 -0.000002 13 C -0.147667 -0.115720 0.024202 0.021588 -0.001547 -0.000005 14 C 0.480134 0.007510 -0.005316 0.005924 -0.000429 -0.000000 15 C -0.048527 0.010051 0.000664 -0.001109 0.000105 0.000000 16 C 0.033657 0.001620 -0.000447 0.001503 0.000128 0.000000 17 C 0.000560 -0.004803 0.002696 -0.012014 0.001719 0.000003 18 C -0.001192 -0.006195 0.003390 -0.011187 -0.000112 -0.000002 19 H -0.000372 0.000062 -0.000164 -0.000401 0.000030 -0.000000 20 H 0.000078 0.000025 -0.000001 0.000022 -0.000001 0.000000 21 N -0.000564 -0.000026 0.000002 -0.000005 0.000000 0.000000 22 O 0.000166 0.000001 -0.000000 -0.000005 -0.000000 0.000000 23 O 0.000047 0.000001 0.000000 -0.000008 0.000001 -0.000000 24 H -0.005386 -0.000019 -0.000001 -0.000004 -0.000000 -0.000000 25 H 0.547454 0.004665 -0.000066 0.000011 -0.000000 0.000000 26 H 0.004665 0.574281 -0.013194 -0.000193 -0.000002 -0.000000 27 H -0.000066 -0.013194 0.579211 0.000089 0.000024 0.000000 28 H 0.000011 -0.000193 0.000089 0.548687 -0.005785 -0.000001 29 H -0.000000 -0.000002 0.000024 -0.005785 0.548074 -0.000045 30 H 0.000000 -0.000000 0.000000 -0.000001 -0.000045 0.531953 31 H 0.000000 -0.000000 0.000001 -0.000001 0.000096 -0.025771 32 H 0.000000 -0.000000 -0.000001 -0.000002 0.000080 -0.025523 31 32 1 C 0.413637 0.414595 2 O -0.030970 -0.032290 3 C -0.045742 -0.043390 4 C 0.013594 0.000749 5 C -0.006369 -0.002146 6 C 0.002881 0.002027 7 C 0.016469 0.007582 8 C 0.012738 0.028452 9 H -0.001466 -0.001395 10 H 0.000052 0.000038 11 C 0.000189 -0.000019 12 C 0.000053 -0.000074 13 C -0.000024 0.000032 14 C -0.000001 -0.000001 15 C 0.000000 0.000000 16 C 0.000001 -0.000005 17 C 0.000030 -0.000093 18 C -0.000012 0.000071 19 H 0.000000 -0.000000 20 H -0.000000 0.000000 21 N -0.000000 0.000000 22 O -0.000000 0.000000 23 O 0.000000 -0.000000 24 H -0.000000 0.000000 25 H 0.000000 0.000000 26 H -0.000000 -0.000000 27 H 0.000001 -0.000001 28 H -0.000001 -0.000002 29 H 0.000096 0.000080 30 H -0.025771 -0.025523 31 H 0.550816 -0.046012 32 H -0.046012 0.552033 Mulliken charges: 1 1 C -0.171296 2 O -0.466172 3 C 0.335630 4 C -0.288438 5 C -0.531989 6 C 0.897077 7 C -0.282993 8 C -0.062105 9 H 0.108098 10 H 0.101585 11 C -0.337521 12 C -0.499227 13 C 1.339740 14 C -0.469965 15 C -0.244642 16 C 0.765991 17 C -0.356543 18 C -0.825365 19 H 0.129077 20 H 0.144385 21 N -0.048195 22 O -0.187123 23 O -0.186803 24 H 0.144397 25 H 0.112044 26 H 0.109364 27 H 0.108455 28 H 0.117477 29 H 0.106184 30 H 0.147768 31 H 0.145812 32 H 0.145294 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267577 2 O -0.466172 3 C 0.335630 4 C -0.182255 5 C -0.414512 6 C 0.897077 7 C -0.181408 8 C 0.045994 11 C -0.229066 12 C -0.389863 13 C 1.339740 14 C -0.357920 15 C -0.100245 16 C 0.765991 17 C -0.212158 18 C -0.696288 21 N -0.048195 22 O -0.187123 23 O -0.186803 APT charges: 1 1 C 0.659772 2 O -1.251519 3 C 0.892907 4 C -0.295306 5 C 0.046914 6 C -0.290044 7 C 0.235983 8 C -0.270540 9 H 0.058379 10 H 0.045037 11 C 0.427298 12 C -0.421257 13 C 0.492600 14 C -0.314399 15 C 0.140751 16 C -0.525028 17 C 0.191588 18 C -0.258470 19 H 0.067126 20 H 0.106471 21 N 2.015934 22 O -1.028899 23 O -0.927335 24 H 0.112064 25 H 0.058121 26 H -0.005455 27 H 0.001603 28 H 0.057073 29 H 0.062479 30 H -0.005129 31 H -0.040296 32 H -0.038426 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.575922 2 O -1.251519 3 C 0.892907 4 C -0.232828 5 C 0.103987 6 C -0.290044 7 C 0.281020 8 C -0.212161 11 C 0.428902 12 C -0.426711 13 C 0.492600 14 C -0.256278 15 C 0.252815 16 C -0.525028 17 C 0.298060 18 C -0.191344 21 N 2.015934 22 O -1.028899 23 O -0.927335 Electronic spatial extent (au): = 7525.2430 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.7892 Y= 4.1909 Z= -0.8070 Tot= 8.8818 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.3272 YY= -110.2625 ZZ= -111.3997 XY= 20.5736 XZ= 8.5349 YZ= 0.1139 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6640 YY= 3.4006 ZZ= 2.2634 XY= 20.5736 XZ= 8.5349 YZ= 0.1139 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -348.6958 YYY= 21.1986 ZZZ= 0.4570 XYY= -35.3523 XXY= 59.5439 XXZ= -31.6639 XZZ= 7.2614 YZZ= -12.7559 YYZ= 2.6725 XYZ= 3.0501 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8075.4367 YYYY= -1595.2775 ZZZZ= -344.9869 XXXY= 700.4297 XXXZ= 141.9015 YYYX= 107.6219 YYYZ= -11.7030 ZZZX= 6.4115 ZZZY= 2.9136 XXYY= -1680.0455 XXZZ= -1391.0226 YYZZ= -334.4474 XXYZ= 22.4582 YYXZ= 59.1429 ZZXY= -2.5218 N-N= 1.273971002772D+03 E-N=-4.552535155959D+03 KE= 8.565629560325D+02 Exact polarizability: 444.207 -11.604 276.930 29.905 2.824 163.834 Approx polarizability: 502.413 -11.185 375.217 49.537 7.964 227.792 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0004 -0.0002 0.0004 2.7558 3.2533 6.6059 Low frequencies --- 23.0269 26.5659 44.7292 Diagonal vibrational polarizability: 131.1949763 35.2787421 41.4148751 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 -- 23.0020 26.5046 44.7215 Red. masses -- 6.5541 4.8716 6.0937 Frc consts -- 0.0020 0.0020 0.0072 IR Inten -- 1.3612 0.1544 0.1814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.15 0.01 -0.10 0.08 0.18 0.02 0.00 0.03 2 8 -0.19 0.06 -0.04 -0.03 0.01 0.03 0.09 -0.07 -0.10 3 6 -0.14 0.02 -0.03 -0.02 -0.01 0.00 0.05 -0.03 -0.04 4 6 -0.12 -0.07 -0.07 0.04 -0.07 -0.12 0.12 -0.11 -0.17 5 6 -0.07 -0.11 -0.05 0.05 -0.09 -0.14 0.09 -0.08 -0.13 6 6 -0.03 -0.07 -0.00 0.00 -0.03 -0.06 0.01 0.01 0.03 7 6 -0.05 0.02 0.03 -0.05 0.02 0.05 -0.06 0.08 0.17 8 6 -0.10 0.06 0.02 -0.07 0.04 0.09 -0.04 0.07 0.14 9 1 -0.11 0.13 0.05 -0.11 0.09 0.18 -0.10 0.13 0.25 10 1 -0.02 0.05 0.07 -0.09 0.06 0.12 -0.12 0.16 0.30 11 6 -0.00 -0.09 0.02 -0.00 -0.03 -0.07 -0.00 0.02 0.04 12 6 0.00 -0.10 0.03 -0.00 -0.02 -0.07 -0.00 0.04 -0.02 13 6 0.02 -0.07 0.03 0.01 -0.01 -0.05 0.01 0.05 -0.06 14 6 0.05 0.01 -0.05 -0.05 -0.04 0.08 0.00 0.03 -0.04 15 6 0.09 0.05 -0.06 -0.04 -0.03 0.11 -0.01 0.02 -0.02 16 6 0.11 0.01 0.01 0.02 0.01 0.01 -0.02 0.01 -0.01 17 6 0.08 -0.07 0.10 0.08 0.04 -0.12 -0.01 0.04 -0.05 18 6 0.04 -0.11 0.11 0.07 0.04 -0.14 0.02 0.07 -0.09 19 1 0.02 -0.18 0.17 0.12 0.07 -0.23 0.03 0.09 -0.13 20 1 0.09 -0.10 0.16 0.13 0.08 -0.19 -0.01 0.04 -0.05 21 7 0.15 0.06 -0.01 0.03 0.02 0.04 -0.06 -0.03 0.07 22 8 0.19 0.16 -0.14 -0.06 -0.05 0.23 0.01 0.05 -0.12 23 8 0.15 0.01 0.09 0.12 0.09 -0.13 -0.18 -0.14 0.32 24 1 0.11 0.12 -0.13 -0.09 -0.06 0.21 -0.02 0.00 0.01 25 1 0.04 0.04 -0.11 -0.09 -0.07 0.15 0.00 0.03 -0.02 26 1 -0.01 -0.09 0.04 -0.01 -0.01 -0.07 -0.02 0.05 -0.01 27 1 0.02 -0.09 0.02 -0.01 -0.04 -0.07 -0.02 0.02 0.09 28 1 -0.06 -0.18 -0.08 0.10 -0.14 -0.23 0.15 -0.15 -0.22 29 1 -0.14 -0.11 -0.10 0.08 -0.11 -0.18 0.19 -0.18 -0.30 30 1 -0.26 0.17 -0.00 -0.11 0.09 0.19 0.06 -0.05 -0.05 31 1 -0.15 0.18 0.06 -0.04 0.09 0.29 0.04 -0.05 0.22 32 1 -0.25 0.18 0.01 -0.22 0.13 0.17 -0.10 0.16 0.03 4 5 6 A A A Frequencies -- 61.8783 82.9667 102.5874 Red. masses -- 4.9688 3.8268 5.3716 Frc consts -- 0.0112 0.0155 0.0333 IR Inten -- 0.6861 3.3311 5.4731 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.12 -0.11 0.12 0.20 0.03 -0.00 0.15 2 8 0.02 -0.03 -0.07 0.02 -0.05 -0.07 0.17 -0.07 -0.12 3 6 -0.01 0.00 0.01 0.05 -0.07 -0.09 0.07 0.01 -0.07 4 6 0.01 -0.03 -0.02 0.02 -0.06 -0.05 0.09 0.05 -0.10 5 6 0.00 -0.02 0.02 0.02 -0.05 -0.01 0.02 0.10 -0.07 6 6 -0.02 0.02 0.09 0.04 -0.05 -0.02 -0.04 0.11 -0.05 7 6 -0.05 0.07 0.15 0.08 -0.08 -0.10 -0.07 0.09 0.01 8 6 -0.04 0.06 0.11 0.08 -0.09 -0.14 -0.02 0.05 0.01 9 1 -0.06 0.10 0.15 0.11 -0.11 -0.19 -0.05 0.02 0.06 10 1 -0.07 0.11 0.21 0.10 -0.10 -0.13 -0.12 0.10 0.05 11 6 -0.00 0.00 0.06 0.00 -0.01 0.08 -0.01 0.07 -0.11 12 6 -0.00 -0.00 -0.03 -0.00 0.04 0.11 -0.01 -0.01 -0.06 13 6 0.01 0.01 -0.07 0.02 0.06 0.04 -0.06 -0.07 0.07 14 6 0.08 0.09 -0.24 0.06 0.08 -0.06 -0.06 -0.05 0.05 15 6 0.07 0.09 -0.20 0.05 0.06 -0.08 -0.05 -0.05 0.07 16 6 0.01 0.01 -0.03 -0.01 0.04 -0.01 -0.06 -0.07 0.11 17 6 -0.04 -0.06 0.09 -0.04 0.04 0.05 -0.09 -0.12 0.20 18 6 -0.04 -0.06 0.08 -0.03 0.05 0.07 -0.09 -0.12 0.18 19 1 -0.09 -0.13 0.19 -0.06 0.04 0.13 -0.11 -0.16 0.22 20 1 -0.08 -0.12 0.21 -0.09 0.02 0.09 -0.11 -0.15 0.25 21 7 -0.01 -0.01 0.04 -0.05 -0.00 0.00 0.01 0.00 -0.03 22 8 -0.09 -0.09 0.23 -0.06 -0.06 0.04 0.03 0.04 -0.08 23 8 0.06 0.04 -0.08 -0.08 0.01 -0.02 0.06 0.04 -0.11 24 1 0.12 0.14 -0.31 0.08 0.07 -0.15 -0.04 -0.02 0.02 25 1 0.13 0.15 -0.37 0.11 0.10 -0.11 -0.04 -0.03 -0.00 26 1 -0.00 -0.00 -0.07 -0.03 0.05 0.18 0.05 -0.04 -0.13 27 1 0.00 0.01 0.09 -0.03 -0.01 0.13 0.04 0.08 -0.22 28 1 0.02 -0.06 -0.01 -0.01 -0.03 0.04 0.03 0.14 -0.09 29 1 0.03 -0.08 -0.09 0.00 -0.05 -0.02 0.15 0.04 -0.14 30 1 0.08 -0.09 -0.23 -0.19 0.20 0.32 0.10 -0.04 0.14 31 1 -0.02 -0.10 -0.07 0.08 0.22 0.32 0.10 -0.05 0.39 32 1 0.08 0.07 -0.11 -0.35 0.09 0.17 -0.21 0.13 0.13 7 8 9 A A A Frequencies -- 131.5053 169.3637 181.4966 Red. masses -- 5.1745 4.8777 4.0611 Frc consts -- 0.0527 0.0824 0.0788 IR Inten -- 0.2323 0.3819 1.0459 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.11 -0.06 0.01 0.21 -0.12 0.06 0.00 0.00 2 8 -0.09 0.09 0.20 -0.05 0.04 0.01 -0.01 0.11 0.14 3 6 -0.03 0.02 0.04 0.06 -0.05 0.04 0.05 0.02 -0.03 4 6 0.05 -0.06 -0.12 0.06 -0.11 0.04 0.10 -0.03 -0.12 5 6 0.08 -0.10 -0.21 0.10 -0.12 0.06 0.07 -0.00 -0.10 6 6 0.04 -0.06 -0.16 0.11 -0.10 0.08 0.00 0.04 -0.01 7 6 -0.01 -0.02 -0.05 0.13 -0.07 0.07 0.02 0.03 -0.04 8 6 -0.05 0.02 0.05 0.11 -0.04 0.04 0.05 0.00 -0.06 9 1 -0.11 0.07 0.16 0.13 0.00 0.03 0.04 -0.01 -0.06 10 1 -0.05 -0.01 -0.01 0.16 -0.05 0.08 0.01 0.04 -0.02 11 6 0.02 -0.04 -0.11 0.03 -0.05 -0.02 -0.03 0.07 0.16 12 6 0.02 0.04 0.06 0.02 0.04 -0.18 -0.03 -0.02 0.14 13 6 0.04 0.08 0.10 -0.01 0.03 -0.09 -0.08 -0.08 -0.01 14 6 0.08 0.07 0.05 -0.06 0.02 -0.02 -0.07 -0.07 -0.05 15 6 0.06 0.04 0.02 -0.10 -0.02 0.08 -0.06 -0.04 -0.08 16 6 -0.00 0.03 0.07 -0.11 -0.03 0.11 -0.05 -0.05 -0.06 17 6 -0.04 0.04 0.15 -0.10 -0.05 0.10 -0.06 -0.07 -0.05 18 6 -0.01 0.06 0.15 -0.06 -0.01 -0.01 -0.08 -0.08 -0.02 19 1 -0.03 0.07 0.19 -0.05 0.01 -0.03 -0.09 -0.10 0.00 20 1 -0.09 0.02 0.18 -0.10 -0.07 0.14 -0.06 -0.07 -0.04 21 7 -0.04 -0.01 -0.02 -0.06 0.04 0.01 0.00 0.02 0.01 22 8 -0.00 -0.09 -0.06 -0.04 0.10 -0.05 -0.05 0.13 0.05 23 8 -0.12 0.03 -0.08 -0.00 0.07 -0.06 0.12 -0.02 0.05 24 1 0.09 0.04 -0.04 -0.11 -0.03 0.10 -0.06 -0.03 -0.10 25 1 0.13 0.08 0.01 -0.06 0.04 -0.06 -0.07 -0.07 -0.05 26 1 -0.03 0.07 0.11 -0.01 0.05 -0.33 0.04 -0.05 0.32 27 1 -0.01 -0.06 -0.17 -0.05 -0.10 -0.05 0.00 0.11 0.34 28 1 0.13 -0.15 -0.30 0.10 -0.17 0.05 0.08 -0.00 -0.13 29 1 0.09 -0.07 -0.16 0.04 -0.13 0.02 0.12 -0.05 -0.16 30 1 0.07 -0.12 -0.03 -0.17 0.29 -0.15 -0.04 0.13 0.25 31 1 -0.11 -0.13 -0.30 0.10 0.31 -0.21 0.09 0.15 -0.34 32 1 0.28 -0.25 -0.04 0.13 0.17 -0.11 0.20 -0.35 0.01 10 11 12 A A A Frequencies -- 229.1591 246.2408 275.0758 Red. masses -- 1.3221 3.6964 4.1008 Frc consts -- 0.0409 0.1321 0.1828 IR Inten -- 0.5647 4.0559 4.0124 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 0.07 0.21 -0.09 -0.04 -0.07 0.01 2 8 0.00 0.01 0.02 0.04 -0.03 -0.01 0.03 -0.05 -0.11 3 6 0.00 0.01 0.03 0.07 -0.04 0.06 -0.05 0.03 0.02 4 6 0.01 0.01 0.02 0.08 -0.01 0.05 -0.07 0.03 0.07 5 6 0.02 -0.01 -0.02 0.02 0.04 -0.01 0.01 -0.04 0.01 6 6 0.03 -0.03 -0.05 -0.04 -0.01 -0.05 0.08 -0.06 -0.06 7 6 0.03 -0.03 -0.05 -0.06 -0.03 0.01 0.04 0.01 0.03 8 6 0.01 0.00 0.01 -0.01 -0.05 0.08 -0.03 0.07 0.08 9 1 -0.01 0.02 0.05 -0.03 -0.09 0.12 -0.04 0.11 0.09 10 1 0.04 -0.04 -0.06 -0.11 -0.05 0.01 0.06 0.02 0.04 11 6 0.01 -0.01 -0.01 -0.05 -0.03 -0.14 0.09 -0.06 -0.13 12 6 0.00 -0.00 0.05 -0.06 -0.07 0.04 0.08 0.04 0.04 13 6 -0.01 -0.01 0.02 -0.07 -0.08 0.13 0.07 0.05 0.10 14 6 -0.01 -0.01 0.00 -0.05 -0.03 0.08 0.09 -0.02 0.06 15 6 -0.01 -0.01 -0.03 0.03 0.06 -0.08 0.02 -0.09 -0.07 16 6 -0.02 -0.01 -0.03 0.07 0.08 -0.13 -0.08 -0.05 -0.10 17 6 -0.03 -0.01 -0.02 0.05 0.04 -0.07 -0.12 0.01 -0.06 18 6 -0.03 -0.00 0.01 -0.03 -0.06 0.08 -0.04 0.09 0.05 19 1 -0.03 0.01 0.02 -0.05 -0.10 0.13 -0.08 0.20 0.08 20 1 -0.04 -0.00 -0.03 0.08 0.05 -0.11 -0.21 0.03 -0.09 21 7 -0.01 0.01 -0.00 0.01 0.02 -0.03 -0.04 0.01 -0.03 22 8 -0.03 0.04 0.02 -0.01 -0.05 0.04 -0.12 0.16 0.04 23 8 0.02 -0.01 0.02 -0.06 -0.01 0.04 0.11 -0.05 0.04 24 1 0.00 -0.02 -0.05 0.05 0.10 -0.12 0.06 -0.19 -0.12 25 1 0.00 -0.02 0.01 -0.09 -0.04 0.12 0.18 -0.05 0.09 26 1 0.01 -0.01 0.12 -0.03 -0.08 -0.01 0.03 0.06 0.01 27 1 -0.00 -0.02 0.01 -0.03 -0.04 -0.32 0.05 -0.10 -0.28 28 1 0.02 -0.00 -0.02 0.04 0.10 -0.03 0.00 -0.08 0.01 29 1 0.00 0.02 0.04 0.13 0.02 0.06 -0.11 0.04 0.10 30 1 0.23 -0.22 -0.48 -0.18 0.36 -0.01 -0.13 0.08 0.35 31 1 -0.18 -0.27 0.40 0.27 0.40 -0.22 0.10 0.10 -0.19 32 1 0.01 0.59 0.01 0.16 0.06 -0.08 -0.13 -0.42 -0.01 13 14 15 A A A Frequencies -- 298.5187 321.8731 383.8054 Red. masses -- 4.3090 4.3340 6.6692 Frc consts -- 0.2262 0.2646 0.5788 IR Inten -- 1.9097 6.6948 2.0939 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.14 -0.07 -0.05 0.00 -0.01 0.00 0.04 -0.01 2 8 0.01 -0.09 -0.00 -0.10 0.02 0.10 -0.05 -0.03 0.09 3 6 0.01 -0.07 0.09 0.03 -0.09 -0.07 0.03 -0.11 -0.05 4 6 0.02 0.03 0.07 0.06 -0.09 -0.12 0.05 -0.04 -0.09 5 6 -0.04 0.07 -0.07 -0.04 0.04 0.06 -0.10 0.12 0.03 6 6 -0.09 0.02 -0.12 -0.08 0.11 0.15 -0.12 0.12 0.06 7 6 -0.13 -0.05 -0.05 -0.04 -0.00 0.06 -0.12 0.03 0.03 8 6 -0.07 -0.09 0.08 0.05 -0.10 -0.09 -0.00 -0.10 -0.05 9 1 -0.09 -0.15 0.12 0.07 -0.12 -0.13 -0.00 -0.15 -0.05 10 1 -0.23 -0.09 -0.07 -0.07 -0.02 0.05 -0.20 -0.00 0.01 11 6 -0.06 0.04 0.02 -0.05 0.08 -0.05 0.12 -0.06 -0.03 12 6 -0.04 0.07 0.10 -0.03 0.11 -0.13 0.15 -0.19 0.04 13 6 0.05 0.12 -0.07 0.01 0.10 0.08 0.18 -0.11 0.03 14 6 0.09 0.04 -0.09 0.04 -0.00 0.08 0.20 -0.01 -0.03 15 6 -0.01 -0.07 0.03 0.02 -0.06 -0.04 0.11 -0.06 0.05 16 6 -0.05 -0.12 0.12 0.02 -0.03 -0.10 -0.06 -0.02 0.07 17 6 -0.04 -0.00 0.05 -0.05 0.04 -0.02 0.04 -0.06 -0.06 18 6 0.05 0.12 -0.08 -0.01 0.10 0.10 0.10 -0.05 -0.04 19 1 0.07 0.16 -0.13 -0.04 0.14 0.13 0.08 0.06 -0.05 20 1 -0.12 0.00 0.05 -0.15 0.07 -0.05 0.13 -0.04 -0.10 21 7 0.03 -0.08 0.04 0.05 -0.06 -0.04 -0.15 0.10 0.02 22 8 0.05 -0.00 -0.04 0.01 -0.01 0.02 -0.16 0.19 -0.01 23 8 0.13 -0.07 -0.03 0.13 -0.11 0.03 -0.15 0.12 -0.03 24 1 -0.00 -0.10 0.04 0.04 -0.10 -0.06 0.14 -0.17 0.02 25 1 0.18 0.05 -0.13 0.13 -0.05 0.15 0.20 0.04 -0.13 26 1 -0.10 0.10 0.34 -0.05 0.11 -0.47 0.16 -0.19 0.00 27 1 -0.06 0.06 0.19 -0.05 0.05 -0.31 0.30 0.03 -0.14 28 1 -0.02 0.15 -0.10 -0.05 0.04 0.08 -0.11 0.19 0.06 29 1 0.10 0.09 0.12 0.13 -0.12 -0.19 0.15 -0.03 -0.11 30 1 -0.16 0.23 -0.11 0.02 -0.10 -0.21 -0.04 0.03 -0.15 31 1 0.18 0.25 -0.09 -0.16 -0.11 0.08 -0.01 0.03 0.01 32 1 0.11 0.14 -0.06 0.04 0.19 0.01 0.10 0.15 0.00 16 17 18 A A A Frequencies -- 412.3958 420.0434 429.2280 Red. masses -- 4.8188 2.9452 3.0652 Frc consts -- 0.4829 0.3062 0.3327 IR Inten -- 16.6727 0.6909 0.9785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.06 -0.07 0.01 0.01 0.00 0.01 -0.00 0.00 2 8 -0.14 -0.13 -0.04 0.00 -0.00 0.01 0.01 0.02 -0.00 3 6 -0.04 -0.11 0.12 0.00 -0.00 -0.01 0.01 0.02 -0.02 4 6 0.06 0.00 -0.00 -0.02 0.03 0.04 0.08 -0.10 -0.16 5 6 0.01 0.11 -0.06 0.01 -0.02 -0.04 -0.07 0.08 0.19 6 6 0.08 0.12 -0.08 -0.02 0.01 0.01 -0.00 -0.02 0.02 7 6 0.06 -0.06 -0.06 -0.03 0.03 0.04 0.08 -0.08 -0.15 8 6 0.04 -0.05 0.17 0.02 -0.03 -0.05 -0.08 0.11 0.15 9 1 0.02 -0.03 0.21 0.04 -0.06 -0.10 -0.16 0.20 0.31 10 1 -0.05 -0.18 -0.18 -0.06 0.06 0.10 0.21 -0.18 -0.34 11 6 0.11 0.20 0.06 0.01 -0.01 0.01 -0.02 -0.03 -0.03 12 6 0.12 0.10 -0.05 0.01 -0.01 -0.01 -0.02 -0.02 0.03 13 6 0.01 -0.02 -0.07 0.02 -0.01 -0.01 -0.02 -0.01 0.02 14 6 -0.05 -0.06 0.05 -0.06 -0.08 0.18 -0.02 -0.01 0.02 15 6 0.00 0.00 0.01 0.08 0.07 -0.16 0.02 0.03 -0.06 16 6 0.05 0.06 -0.10 0.00 0.00 -0.00 -0.02 -0.02 0.05 17 6 0.00 -0.04 0.03 -0.07 -0.09 0.17 -0.02 -0.01 0.03 18 6 -0.03 -0.07 0.02 0.08 0.07 -0.17 0.03 0.04 -0.08 19 1 -0.06 -0.14 0.10 0.16 0.17 -0.35 0.06 0.08 -0.17 20 1 -0.01 -0.09 0.14 -0.15 -0.19 0.39 -0.03 -0.02 0.06 21 7 0.02 0.04 -0.03 -0.01 0.01 -0.00 -0.00 -0.01 0.02 22 8 -0.00 -0.01 0.03 -0.01 0.01 0.01 0.01 -0.01 -0.01 23 8 -0.05 0.03 0.02 -0.01 0.01 -0.01 0.01 0.00 -0.01 24 1 -0.03 -0.01 0.06 0.18 0.16 -0.38 0.06 0.08 -0.15 25 1 -0.12 -0.10 0.15 -0.15 -0.17 0.37 -0.03 -0.01 0.03 26 1 0.24 0.06 0.08 -0.00 -0.01 0.00 -0.03 -0.01 0.02 27 1 0.14 0.25 0.30 0.01 -0.00 0.03 -0.02 -0.04 -0.11 28 1 -0.01 0.11 -0.03 0.04 -0.04 -0.09 -0.17 0.19 0.37 29 1 0.26 0.06 0.00 -0.04 0.05 0.08 0.12 -0.20 -0.32 30 1 -0.22 -0.03 -0.04 0.01 0.00 -0.02 0.01 0.01 0.06 31 1 -0.14 -0.03 -0.08 0.01 0.00 0.02 0.01 0.01 -0.04 32 1 -0.18 -0.09 -0.06 0.01 0.03 0.00 0.01 -0.06 0.00 19 20 21 A A A Frequencies -- 449.5235 507.7320 521.8971 Red. masses -- 3.8120 2.8556 5.4271 Frc consts -- 0.4538 0.4337 0.8709 IR Inten -- 11.8411 50.9785 10.0982 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.07 0.03 0.02 0.00 -0.00 0.13 0.06 0.03 2 8 0.10 -0.04 0.04 0.03 -0.05 -0.04 0.04 -0.16 0.12 3 6 -0.05 0.05 0.01 -0.10 0.09 0.17 -0.13 -0.04 -0.06 4 6 -0.07 -0.01 -0.05 -0.02 0.01 0.00 -0.16 0.02 -0.09 5 6 -0.08 -0.04 -0.02 0.03 -0.05 -0.10 -0.08 -0.04 -0.01 6 6 -0.06 -0.05 -0.01 -0.04 0.07 0.10 0.07 0.03 0.02 7 6 -0.03 -0.03 -0.10 0.05 -0.04 -0.09 0.04 -0.01 0.04 8 6 -0.12 0.04 -0.01 -0.01 0.01 0.01 -0.07 0.01 -0.05 9 1 -0.12 0.05 -0.00 0.11 -0.11 -0.23 -0.02 0.17 -0.11 10 1 0.04 -0.06 -0.17 0.16 -0.18 -0.33 0.04 0.00 0.06 11 6 0.01 -0.05 0.16 -0.02 0.07 0.08 0.11 0.07 -0.03 12 6 0.02 0.00 -0.15 -0.02 -0.02 -0.08 0.11 0.10 0.02 13 6 0.11 0.07 -0.11 -0.03 -0.05 0.12 -0.04 -0.02 0.06 14 6 0.04 -0.01 0.09 0.02 0.01 0.02 -0.02 -0.06 -0.02 15 6 0.01 -0.04 0.07 0.05 0.03 -0.04 -0.05 -0.07 -0.09 16 6 0.06 0.07 -0.16 -0.03 -0.04 0.10 -0.08 -0.06 0.01 17 6 -0.01 -0.03 0.05 0.05 0.02 -0.04 -0.10 -0.02 -0.09 18 6 0.01 -0.01 0.09 0.03 -0.00 0.02 -0.10 0.01 -0.03 19 1 -0.08 -0.07 0.27 0.09 0.07 -0.12 -0.08 0.11 -0.10 20 1 -0.10 -0.10 0.22 0.13 0.10 -0.21 -0.12 0.05 -0.22 21 7 -0.00 0.02 -0.07 -0.04 -0.03 0.02 0.09 0.08 0.10 22 8 -0.06 0.03 0.03 -0.04 0.04 -0.02 0.20 -0.09 0.03 23 8 -0.01 -0.02 0.02 0.01 -0.02 -0.02 -0.07 0.17 0.04 24 1 -0.05 -0.16 0.24 0.12 0.11 -0.22 0.02 -0.08 -0.21 25 1 -0.02 -0.10 0.27 0.07 0.07 -0.13 0.06 -0.04 -0.10 26 1 -0.06 0.04 -0.16 0.04 -0.04 -0.36 0.18 0.07 -0.05 27 1 0.00 -0.01 0.43 0.01 0.07 -0.02 0.09 0.04 -0.13 28 1 -0.08 -0.04 -0.02 0.15 -0.22 -0.32 -0.12 -0.20 0.05 29 1 -0.10 -0.07 -0.12 0.11 -0.12 -0.22 -0.20 0.00 -0.10 30 1 0.03 0.12 -0.02 -0.03 0.03 -0.00 -0.12 0.14 -0.15 31 1 0.22 0.13 0.03 0.07 0.03 0.02 0.27 0.16 0.04 32 1 0.19 0.10 0.04 -0.01 0.01 -0.01 0.27 0.18 0.05 22 23 24 A A A Frequencies -- 538.5107 571.0261 601.1164 Red. masses -- 4.6085 2.6943 5.8538 Frc consts -- 0.7874 0.5176 1.2463 IR Inten -- 22.8631 5.3054 1.7966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.02 0.02 0.01 0.00 -0.01 -0.01 0.00 2 8 -0.00 0.12 -0.11 0.01 -0.05 0.01 -0.00 0.02 -0.01 3 6 0.04 0.09 0.13 -0.09 0.05 0.09 0.04 -0.00 0.07 4 6 0.10 -0.03 0.06 -0.02 0.00 -0.05 0.03 -0.08 0.04 5 6 0.05 -0.00 -0.01 0.01 -0.01 0.02 -0.11 0.02 -0.05 6 6 -0.11 0.01 0.07 -0.02 0.07 0.13 -0.08 0.04 -0.02 7 6 -0.04 -0.01 -0.06 0.03 -0.01 0.04 -0.06 0.12 -0.07 8 6 0.03 -0.02 0.01 0.00 -0.01 -0.04 0.08 -0.00 0.02 9 1 0.08 -0.24 -0.12 0.15 -0.09 -0.32 0.10 -0.18 -0.04 10 1 0.04 -0.10 -0.23 0.14 -0.12 -0.16 -0.08 0.04 -0.17 11 6 -0.08 -0.07 0.00 0.03 -0.00 -0.15 0.20 -0.18 0.06 12 6 -0.06 -0.04 0.01 0.02 -0.00 0.17 0.17 -0.18 -0.05 13 6 0.07 0.06 -0.02 0.01 0.01 -0.10 0.04 -0.05 0.01 14 6 0.08 -0.04 -0.01 -0.02 0.01 -0.06 -0.06 0.14 0.05 15 6 -0.03 -0.16 -0.04 -0.02 0.02 0.08 -0.08 0.15 0.02 16 6 -0.03 -0.06 -0.10 0.05 0.07 -0.06 -0.13 0.12 0.01 17 6 -0.11 -0.09 -0.04 -0.01 -0.00 0.08 -0.16 0.10 -0.04 18 6 0.00 0.04 0.00 -0.02 -0.00 -0.07 -0.18 0.05 -0.03 19 1 -0.07 0.10 0.10 -0.06 -0.11 0.04 -0.21 0.22 -0.04 20 1 -0.27 -0.10 0.02 -0.04 -0.11 0.28 -0.10 0.10 -0.07 21 7 0.08 0.10 0.05 -0.00 -0.00 -0.04 0.02 -0.01 0.00 22 8 0.15 -0.05 0.05 -0.03 -0.01 -0.00 0.07 -0.14 -0.03 23 8 -0.11 0.17 0.04 0.02 -0.04 0.00 0.14 -0.05 0.04 24 1 -0.04 -0.33 0.04 -0.12 -0.01 0.28 -0.04 0.13 -0.03 25 1 0.16 -0.11 0.11 -0.12 -0.03 0.05 -0.20 0.20 -0.02 26 1 -0.15 -0.00 -0.05 0.03 -0.00 0.29 0.13 -0.17 -0.04 27 1 -0.05 -0.06 -0.07 0.06 -0.01 -0.37 0.35 -0.09 0.16 28 1 0.17 0.02 -0.21 0.10 -0.20 -0.16 -0.05 0.08 -0.15 29 1 0.21 -0.13 -0.11 0.09 -0.16 -0.30 0.17 -0.10 -0.03 30 1 0.11 -0.08 0.11 -0.03 0.02 -0.04 0.03 -0.02 0.02 31 1 -0.15 -0.10 -0.01 0.06 0.03 0.02 -0.03 -0.02 0.01 32 1 -0.19 -0.11 -0.03 0.03 0.04 0.00 -0.03 -0.02 -0.00 25 26 27 A A A Frequencies -- 640.6137 652.4965 685.8645 Red. masses -- 6.7756 6.8255 3.6296 Frc consts -- 1.6383 1.7121 1.0060 IR Inten -- 4.2192 1.3120 13.7027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 -0.02 -0.07 0.01 -0.04 0.04 0.01 0.01 2 8 -0.02 -0.08 0.03 -0.01 0.02 -0.02 0.03 0.13 -0.06 3 6 -0.05 -0.01 -0.03 -0.05 0.05 -0.06 -0.01 0.06 0.06 4 6 0.01 0.14 -0.07 0.09 0.29 -0.12 0.02 -0.07 -0.00 5 6 0.11 0.07 0.01 0.31 0.11 0.07 -0.03 -0.02 0.09 6 6 0.05 0.01 0.02 0.04 -0.05 0.06 -0.01 -0.04 -0.02 7 6 0.05 -0.05 0.05 -0.06 -0.27 0.12 -0.12 -0.07 0.07 8 6 -0.04 0.00 -0.02 -0.27 -0.10 -0.08 -0.10 -0.10 -0.05 9 1 -0.01 0.11 -0.05 -0.25 -0.01 -0.09 -0.03 -0.28 -0.19 10 1 0.08 -0.04 0.06 0.02 -0.23 0.14 -0.11 -0.12 -0.01 11 6 -0.01 -0.01 0.01 0.02 -0.05 0.06 0.11 0.01 -0.07 12 6 -0.03 -0.11 0.02 0.03 -0.11 -0.06 0.13 0.16 -0.01 13 6 0.09 0.05 0.07 0.03 -0.06 -0.02 0.02 0.06 -0.08 14 6 -0.06 0.35 0.10 0.05 -0.05 0.01 -0.08 -0.01 0.08 15 6 -0.30 0.08 -0.07 0.11 0.02 0.05 -0.04 0.05 -0.10 16 6 -0.09 -0.03 -0.08 -0.04 0.06 0.02 -0.02 -0.05 0.07 17 6 0.03 -0.28 -0.09 -0.10 0.12 0.01 0.08 -0.02 -0.08 18 6 0.28 -0.03 0.07 -0.16 0.03 -0.04 0.02 -0.07 0.10 19 1 0.21 0.12 0.13 -0.17 0.09 -0.05 0.02 -0.13 0.13 20 1 -0.10 -0.28 -0.07 -0.03 0.12 -0.01 0.12 0.04 -0.20 21 7 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.03 -0.03 0.05 22 8 0.00 -0.05 -0.02 0.03 -0.04 -0.01 -0.00 0.02 -0.02 23 8 0.02 -0.02 0.00 0.05 0.00 0.02 -0.01 -0.00 -0.03 24 1 -0.27 -0.10 -0.05 0.13 0.01 0.02 -0.00 0.13 -0.21 25 1 0.01 0.32 0.14 -0.03 -0.02 -0.04 -0.08 -0.04 0.13 26 1 -0.05 -0.10 0.07 0.02 -0.10 -0.04 0.12 0.17 0.43 27 1 0.04 0.02 0.04 0.07 -0.01 0.21 0.05 0.03 0.26 28 1 0.09 0.02 0.04 0.28 0.07 0.10 0.01 -0.06 0.01 29 1 0.01 0.15 -0.05 0.01 0.26 -0.11 0.04 -0.22 -0.21 30 1 -0.12 0.02 -0.07 -0.03 -0.00 -0.02 0.17 -0.03 0.09 31 1 0.02 0.03 -0.01 -0.07 -0.00 -0.03 -0.04 -0.04 0.01 32 1 0.02 0.03 -0.01 -0.07 -0.01 -0.04 -0.06 -0.04 -0.00 28 29 30 A A A Frequencies -- 712.9310 730.0592 761.8198 Red. masses -- 3.6086 2.9070 4.7816 Frc consts -- 1.0806 0.9129 1.6350 IR Inten -- 5.2789 27.8328 9.7128 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.02 0.01 0.00 0.01 0.05 0.01 0.02 2 8 0.02 0.14 -0.06 0.00 0.03 -0.00 0.01 0.05 -0.03 3 6 0.05 -0.03 -0.08 0.05 -0.06 -0.10 -0.06 0.04 0.07 4 6 -0.04 -0.05 0.07 -0.04 0.01 0.06 -0.04 -0.09 -0.03 5 6 -0.01 -0.09 -0.04 0.03 -0.07 -0.08 -0.07 -0.03 0.04 6 6 -0.03 0.03 0.05 -0.05 0.07 0.10 0.07 -0.02 -0.09 7 6 -0.05 -0.13 -0.04 0.03 -0.06 -0.06 0.04 -0.03 0.08 8 6 -0.11 -0.07 0.04 -0.03 0.01 0.06 0.07 -0.04 -0.01 9 1 -0.22 -0.06 0.24 -0.13 0.10 0.25 0.09 0.00 -0.05 10 1 -0.12 -0.15 -0.04 0.03 -0.09 -0.11 -0.06 0.03 0.22 11 6 0.07 0.12 0.03 -0.02 0.06 -0.00 -0.15 0.22 -0.10 12 6 0.09 0.07 0.04 -0.00 -0.01 0.08 -0.10 -0.04 -0.07 13 6 -0.04 -0.07 0.12 0.07 0.02 -0.09 0.07 -0.07 0.01 14 6 0.01 0.06 -0.06 0.01 0.02 0.04 0.15 0.08 0.09 15 6 -0.06 -0.01 0.09 0.05 0.06 -0.05 0.15 0.04 0.10 16 6 0.01 0.04 -0.06 -0.04 0.03 0.01 -0.11 0.09 -0.00 17 6 -0.03 -0.08 0.07 0.01 0.00 -0.09 -0.07 -0.10 -0.08 18 6 0.04 0.00 -0.08 -0.03 -0.04 -0.00 -0.06 -0.08 -0.07 19 1 0.13 0.13 -0.30 -0.19 -0.17 0.33 -0.13 0.03 0.00 20 1 0.03 -0.07 0.05 -0.03 -0.12 0.14 0.08 -0.17 -0.00 21 7 0.04 0.05 -0.12 -0.08 -0.06 0.17 -0.06 0.06 -0.00 22 8 -0.02 -0.03 0.03 0.02 -0.01 -0.06 -0.01 -0.10 -0.05 23 8 -0.00 -0.02 0.04 0.05 0.03 -0.04 0.10 0.03 0.05 24 1 -0.04 0.01 0.05 -0.03 -0.09 0.17 0.26 -0.17 -0.01 25 1 0.08 0.17 -0.32 -0.18 -0.13 0.39 0.08 0.13 0.02 26 1 0.23 0.01 -0.26 0.02 -0.02 -0.22 -0.00 -0.08 0.38 27 1 0.09 0.10 -0.25 0.03 0.04 -0.32 -0.17 0.26 0.29 28 1 -0.02 -0.12 -0.03 0.03 -0.10 -0.09 -0.14 -0.06 0.17 29 1 -0.18 0.01 0.21 -0.16 0.12 0.25 -0.06 -0.14 -0.10 30 1 0.19 -0.02 0.11 0.04 -0.00 0.03 0.09 -0.01 0.05 31 1 -0.05 -0.05 0.00 -0.01 -0.01 -0.00 0.02 -0.01 0.02 32 1 -0.03 -0.05 0.01 0.01 -0.01 0.01 0.01 -0.02 0.01 31 32 33 A A A Frequencies -- 766.3973 790.8517 817.3826 Red. masses -- 2.6463 2.7581 3.7165 Frc consts -- 0.9158 1.0164 1.4630 IR Inten -- 8.0652 20.5595 13.4997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 0.02 0.00 0.01 -0.07 -0.02 -0.03 2 8 -0.01 -0.01 0.03 -0.00 0.03 -0.01 -0.01 -0.10 0.07 3 6 0.06 -0.06 -0.12 0.01 -0.03 -0.05 0.06 0.01 -0.05 4 6 -0.03 0.02 0.05 -0.04 -0.00 0.01 0.10 -0.05 0.07 5 6 0.04 -0.04 -0.03 -0.02 -0.01 -0.01 0.13 -0.04 0.07 6 6 -0.07 0.07 0.13 -0.00 0.03 0.03 -0.05 -0.06 0.01 7 6 0.04 0.00 -0.03 0.02 -0.03 0.04 -0.09 0.15 -0.06 8 6 -0.01 0.06 0.06 0.00 0.00 0.05 -0.12 0.12 -0.03 9 1 0.01 0.06 0.03 0.08 -0.05 -0.10 0.07 -0.21 -0.44 10 1 0.18 -0.12 -0.28 0.09 -0.15 -0.16 0.21 0.03 -0.37 11 6 -0.03 -0.01 -0.11 0.01 0.03 -0.09 0.01 -0.02 -0.01 12 6 -0.02 -0.03 -0.04 0.00 -0.09 -0.13 0.03 0.17 -0.01 13 6 0.03 0.04 -0.08 -0.06 -0.04 0.11 -0.03 -0.02 0.07 14 6 -0.00 -0.01 0.06 -0.00 0.00 -0.04 0.03 -0.00 0.01 15 6 0.01 -0.00 0.00 -0.04 -0.03 -0.00 0.04 0.00 0.06 16 6 -0.04 -0.04 0.09 0.08 0.02 -0.12 0.00 0.08 -0.08 17 6 -0.01 0.01 -0.01 -0.01 0.06 0.05 -0.00 -0.09 -0.02 18 6 -0.02 -0.02 0.05 0.03 0.08 0.00 -0.00 -0.07 -0.04 19 1 0.02 0.04 -0.05 0.06 0.11 -0.05 0.06 -0.01 -0.18 20 1 0.09 0.13 -0.25 -0.19 0.01 0.19 0.11 -0.14 0.03 21 7 0.06 0.07 -0.14 -0.04 -0.09 0.16 -0.08 0.01 0.08 22 8 -0.02 -0.02 0.04 0.03 0.06 -0.02 -0.02 -0.05 -0.06 23 8 -0.02 -0.02 0.04 -0.02 0.01 -0.06 0.06 0.03 0.01 24 1 0.13 0.09 -0.27 -0.11 -0.05 0.14 0.09 -0.03 -0.01 25 1 0.06 0.04 -0.07 0.08 0.04 -0.14 0.11 0.11 -0.23 26 1 -0.08 0.00 0.57 0.05 -0.11 0.55 0.01 0.18 0.06 27 1 0.01 0.06 0.32 0.07 0.14 0.52 -0.11 -0.07 0.08 28 1 0.12 -0.13 -0.18 0.00 -0.10 -0.06 0.15 0.11 0.06 29 1 -0.08 0.06 0.12 -0.05 -0.00 0.01 -0.06 -0.03 0.17 30 1 -0.03 0.00 -0.02 0.05 -0.01 0.02 -0.18 0.01 -0.12 31 1 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.01 0.04 -0.02 32 1 0.02 0.01 0.00 0.00 -0.01 0.01 0.01 0.05 -0.01 34 35 36 A A A Frequencies -- 821.0833 842.2420 847.2759 Red. masses -- 1.4047 1.2798 2.1949 Frc consts -- 0.5580 0.5349 0.9283 IR Inten -- 8.3205 1.2200 49.7227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 2 8 -0.00 -0.03 0.01 -0.00 0.01 0.00 0.01 -0.04 -0.00 3 6 0.01 0.01 0.01 0.01 -0.01 -0.02 -0.04 0.08 0.09 4 6 -0.00 0.01 0.08 -0.01 0.02 0.01 0.08 -0.12 -0.03 5 6 0.02 0.01 0.06 -0.01 0.01 0.01 0.09 -0.09 0.00 6 6 -0.03 0.00 0.03 0.01 -0.01 -0.01 -0.03 0.03 0.04 7 6 0.01 0.00 -0.09 0.00 -0.00 0.01 -0.02 0.04 -0.06 8 6 0.01 -0.02 -0.10 0.00 0.00 0.02 -0.04 0.01 -0.10 9 1 -0.30 0.29 0.51 0.03 -0.03 -0.05 -0.16 0.09 0.13 10 1 -0.13 0.23 0.30 0.02 -0.03 -0.04 -0.05 0.15 0.11 11 6 0.01 0.00 -0.02 -0.00 -0.00 0.00 0.00 0.08 -0.05 12 6 0.01 0.02 -0.02 -0.00 0.01 -0.00 0.02 -0.06 -0.02 13 6 -0.01 -0.00 0.01 -0.01 -0.00 0.01 0.01 -0.01 -0.00 14 6 0.00 -0.00 0.00 0.03 0.03 -0.06 0.00 0.03 -0.02 15 6 0.00 -0.00 0.01 0.04 0.03 -0.06 -0.01 0.02 -0.04 16 6 0.01 0.01 -0.02 0.00 0.01 -0.00 0.00 -0.03 0.02 17 6 -0.00 -0.01 0.00 -0.03 -0.04 0.07 -0.02 0.03 0.02 18 6 -0.00 -0.01 0.00 -0.02 -0.03 0.05 -0.01 0.02 0.01 19 1 0.02 0.02 -0.06 0.18 0.19 -0.41 -0.00 0.07 -0.02 20 1 0.01 -0.00 -0.01 0.20 0.19 -0.42 -0.03 0.09 -0.09 21 7 -0.01 -0.01 0.02 -0.01 0.01 0.00 0.04 -0.02 -0.02 22 8 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.02 0.04 0.03 23 8 0.01 0.00 -0.00 0.01 0.00 0.00 -0.04 -0.03 -0.02 24 1 0.01 0.00 -0.01 -0.17 -0.19 0.42 -0.10 -0.04 0.15 25 1 0.03 0.03 -0.06 -0.16 -0.18 0.40 -0.10 -0.06 0.20 26 1 0.01 0.02 0.14 -0.01 0.01 -0.00 0.10 -0.09 0.15 27 1 0.01 0.02 0.07 -0.02 -0.01 0.03 0.09 0.14 0.04 28 1 0.20 -0.16 -0.27 0.03 -0.05 -0.08 -0.13 0.22 0.42 29 1 0.17 -0.23 -0.31 0.05 -0.04 -0.09 -0.30 0.17 0.50 30 1 -0.06 0.02 -0.01 0.01 -0.00 0.00 -0.07 0.01 -0.03 31 1 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.02 0.02 -0.01 32 1 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 37 38 39 A A A Frequencies -- 864.2471 871.9885 905.5380 Red. masses -- 3.4528 3.1048 2.5404 Frc consts -- 1.5195 1.3909 1.2273 IR Inten -- 97.4804 15.0172 70.6861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 2 8 -0.01 -0.01 0.03 -0.00 -0.01 0.01 0.01 0.00 -0.01 3 6 0.05 -0.03 -0.08 0.02 -0.01 -0.03 -0.01 0.00 0.03 4 6 -0.01 -0.01 0.11 0.00 -0.03 0.07 0.00 0.04 -0.06 5 6 0.02 -0.01 0.09 0.03 -0.02 0.05 -0.03 0.03 -0.04 6 6 0.04 -0.05 -0.09 0.02 -0.01 -0.05 -0.04 0.00 0.07 7 6 -0.04 0.04 -0.00 -0.02 0.02 -0.01 0.01 -0.01 0.01 8 6 -0.08 0.05 0.01 -0.06 0.02 -0.01 0.06 -0.03 -0.01 9 1 0.08 -0.17 -0.32 -0.00 -0.07 -0.13 -0.05 0.11 0.22 10 1 0.05 0.01 -0.10 0.01 0.03 -0.03 0.04 -0.06 -0.07 11 6 -0.02 0.11 0.01 0.01 0.08 -0.00 0.03 -0.13 -0.02 12 6 -0.01 -0.04 0.01 0.01 -0.07 -0.03 0.01 0.14 -0.07 13 6 0.02 -0.04 0.02 -0.04 -0.03 0.06 -0.08 -0.03 0.14 14 6 0.04 0.10 0.02 -0.01 -0.05 -0.11 0.04 0.05 -0.04 15 6 0.03 0.06 0.01 -0.04 -0.03 -0.09 0.07 0.04 -0.01 16 6 -0.02 -0.04 0.06 -0.04 -0.05 0.09 -0.03 -0.02 0.07 17 6 -0.04 -0.00 -0.06 0.06 0.11 0.00 0.01 -0.05 -0.09 18 6 -0.07 0.00 -0.07 0.11 0.09 0.01 -0.01 -0.02 -0.10 19 1 -0.22 -0.04 0.22 -0.05 -0.17 0.43 -0.15 -0.19 0.21 20 1 -0.13 -0.11 0.14 -0.18 -0.04 0.35 -0.07 -0.27 0.33 21 7 0.14 -0.08 -0.05 -0.05 0.12 -0.08 0.04 0.01 -0.05 22 8 0.07 0.12 0.10 -0.06 -0.11 -0.05 0.01 0.01 0.03 23 8 -0.12 -0.09 -0.07 0.08 0.06 0.09 -0.02 -0.02 -0.00 24 1 -0.01 -0.02 0.13 -0.19 -0.13 0.21 -0.08 -0.15 0.35 25 1 -0.13 0.04 0.21 -0.11 -0.27 0.33 -0.10 -0.08 0.27 26 1 0.10 -0.09 -0.17 0.14 -0.13 -0.02 -0.09 0.18 0.22 27 1 0.00 0.11 -0.03 0.08 0.12 0.09 -0.11 -0.17 0.25 28 1 0.18 -0.16 -0.20 0.09 -0.08 -0.05 -0.03 0.05 -0.04 29 1 0.16 -0.33 -0.37 0.05 -0.18 -0.15 -0.02 0.19 0.14 30 1 -0.04 -0.00 -0.04 -0.03 0.00 -0.02 0.01 -0.00 0.02 31 1 0.00 0.01 0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.00 32 1 0.00 0.02 -0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.00 40 41 42 A A A Frequencies -- 959.8337 983.8773 990.7602 Red. masses -- 1.3936 1.3391 1.3683 Frc consts -- 0.7565 0.7637 0.7914 IR Inten -- 8.6528 8.6238 0.4819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 2 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 4 6 -0.01 0.01 0.00 -0.04 0.05 0.08 0.00 -0.01 -0.00 5 6 0.00 -0.01 -0.02 0.05 -0.06 -0.10 -0.00 0.00 0.01 6 6 -0.02 0.02 0.04 -0.01 0.01 0.02 0.01 -0.00 -0.01 7 6 0.06 -0.06 -0.11 -0.01 0.01 0.02 -0.00 0.00 0.01 8 6 -0.03 0.04 0.08 0.01 -0.01 -0.02 -0.00 -0.00 -0.00 9 1 0.21 -0.24 -0.41 -0.04 0.05 0.08 -0.01 0.01 0.01 10 1 -0.31 0.35 0.64 0.05 -0.07 -0.12 0.01 -0.02 -0.03 11 6 0.01 -0.02 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.03 12 6 0.01 0.02 -0.02 0.01 0.01 -0.01 -0.00 -0.01 -0.01 13 6 -0.01 0.00 0.01 -0.00 0.00 0.00 0.01 0.01 -0.02 14 6 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.04 -0.04 0.10 15 6 0.01 0.00 -0.00 0.01 0.00 -0.01 0.04 0.04 -0.10 16 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.03 17 6 0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.02 18 6 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.02 19 1 -0.00 -0.01 -0.01 -0.01 -0.02 0.03 0.04 0.05 -0.09 20 1 -0.00 -0.02 0.03 0.01 0.01 -0.04 -0.07 -0.06 0.13 21 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 23 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 1 -0.02 -0.01 0.05 -0.02 -0.01 0.04 -0.25 -0.26 0.59 25 1 0.01 0.00 -0.01 0.01 0.01 -0.03 0.22 0.24 -0.55 26 1 -0.02 0.03 0.16 -0.01 0.02 0.10 -0.00 -0.01 0.10 27 1 0.01 -0.03 -0.06 0.00 -0.02 -0.06 0.01 -0.01 -0.17 28 1 -0.06 0.08 0.10 -0.32 0.38 0.59 0.02 -0.03 -0.04 29 1 0.04 -0.02 -0.06 0.23 -0.27 -0.45 -0.02 0.01 0.03 30 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 31 1 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 999.2875 1002.2157 1025.6641 Red. masses -- 1.3528 1.3314 2.7176 Frc consts -- 0.7959 0.7879 1.6844 IR Inten -- 0.1585 56.0933 0.2643 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 0.02 0.01 0.00 2 8 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 3 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 4 6 -0.00 0.00 -0.01 -0.01 0.00 0.00 -0.11 0.11 -0.12 5 6 -0.00 0.00 0.01 0.01 -0.01 -0.01 0.14 -0.07 0.12 6 6 -0.00 -0.00 0.00 -0.02 0.00 0.02 -0.01 -0.02 -0.01 7 6 0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.10 0.11 -0.11 8 6 0.00 0.00 0.00 0.01 0.00 0.01 0.14 -0.08 0.12 9 1 0.01 -0.01 -0.01 0.02 -0.01 -0.02 0.05 -0.41 0.25 10 1 -0.02 0.02 0.03 -0.02 0.05 0.08 -0.37 -0.00 -0.17 11 6 0.01 -0.01 -0.02 0.01 -0.01 -0.12 -0.00 0.01 0.00 12 6 -0.00 0.01 0.01 -0.01 0.01 0.10 0.01 -0.00 -0.00 13 6 -0.00 -0.01 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 14 6 -0.01 -0.01 0.03 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 15 6 0.01 0.01 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 16 6 0.00 0.01 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 17 6 -0.04 -0.04 0.10 0.01 0.00 -0.02 -0.00 -0.00 -0.01 18 6 0.04 0.05 -0.10 -0.00 -0.00 0.02 0.01 0.00 0.01 19 1 -0.25 -0.29 0.56 0.06 0.08 -0.11 0.00 0.03 0.00 20 1 0.23 0.26 -0.54 -0.05 -0.07 0.12 -0.03 -0.00 -0.00 21 7 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 22 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 24 1 -0.04 -0.06 0.11 -0.04 -0.03 0.10 -0.00 0.02 0.01 25 1 0.06 0.07 -0.15 0.01 0.04 -0.11 -0.02 -0.00 -0.00 26 1 0.00 0.00 -0.10 0.00 -0.01 -0.61 0.03 -0.01 0.02 27 1 -0.00 0.01 0.15 0.00 0.09 0.70 0.02 0.02 -0.03 28 1 0.02 -0.02 -0.03 -0.04 0.06 0.08 0.06 -0.33 0.24 29 1 -0.02 0.02 0.02 0.01 -0.03 -0.05 -0.46 -0.05 -0.22 30 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 0.00 0.02 31 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 0.00 32 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 46 47 48 A A A Frequencies -- 1029.3581 1042.6457 1118.8591 Red. masses -- 2.7344 7.0801 3.2884 Frc consts -- 1.7070 4.5349 2.4254 IR Inten -- 3.6274 104.5774 276.8429 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.40 0.00 -0.21 -0.00 0.00 -0.00 2 8 -0.00 -0.00 -0.00 0.38 -0.01 0.20 0.01 0.00 0.00 3 6 -0.00 0.00 0.00 0.17 0.16 -0.00 -0.01 -0.01 0.00 4 6 -0.01 0.01 -0.00 -0.05 0.04 -0.05 0.00 -0.00 0.00 5 6 0.01 -0.00 0.00 -0.15 -0.06 -0.05 -0.00 -0.01 0.01 6 6 -0.00 -0.00 0.00 -0.01 -0.02 0.00 0.03 0.02 -0.00 7 6 -0.00 0.01 -0.01 0.00 -0.09 0.05 -0.00 0.01 -0.01 8 6 0.01 -0.00 0.01 0.03 -0.02 0.03 -0.02 -0.01 -0.01 9 1 0.00 -0.02 0.01 -0.01 -0.18 0.09 -0.03 -0.03 0.00 10 1 -0.02 0.00 -0.01 -0.04 -0.11 0.04 -0.02 0.00 -0.01 11 6 -0.00 -0.00 -0.01 -0.00 0.04 -0.01 0.02 -0.01 -0.00 12 6 0.00 0.00 0.01 0.01 -0.00 0.01 -0.00 -0.03 0.01 13 6 0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.05 0.04 -0.01 14 6 0.09 0.14 0.10 -0.00 -0.00 0.00 0.02 0.12 0.06 15 6 -0.13 -0.11 -0.11 -0.01 0.00 -0.00 0.05 0.03 0.04 16 6 0.03 -0.03 -0.00 0.00 -0.00 -0.00 0.26 -0.25 0.00 17 6 0.09 0.14 0.10 0.00 0.01 0.00 -0.03 -0.04 -0.04 18 6 -0.13 -0.10 -0.10 0.00 0.00 0.00 -0.10 -0.03 -0.06 19 1 -0.01 -0.38 -0.21 0.00 0.03 -0.01 -0.07 -0.13 -0.09 20 1 0.42 0.04 0.23 -0.01 0.01 0.00 -0.61 0.11 -0.20 21 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.05 0.05 -0.00 22 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.06 -0.03 -0.04 23 8 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.03 0.07 0.04 24 1 -0.02 -0.45 -0.19 -0.01 0.01 -0.00 -0.10 0.50 0.17 25 1 0.38 0.07 0.16 -0.00 0.01 -0.01 0.05 0.13 0.07 26 1 -0.01 0.01 -0.05 0.08 -0.03 -0.03 -0.02 -0.02 -0.08 27 1 -0.01 0.00 0.05 -0.01 0.04 0.02 0.07 0.03 0.05 28 1 -0.00 -0.01 0.02 -0.22 -0.20 0.05 -0.02 -0.09 0.03 29 1 -0.02 -0.01 -0.02 -0.31 -0.07 -0.13 0.05 0.01 0.01 30 1 0.00 0.00 0.00 -0.25 -0.03 -0.11 0.02 -0.00 0.01 31 1 -0.00 -0.00 -0.00 -0.26 0.03 -0.11 -0.01 -0.00 0.00 32 1 -0.00 -0.00 -0.00 -0.23 -0.00 -0.16 -0.00 -0.01 -0.00 49 50 51 A A A Frequencies -- 1134.1559 1139.1154 1169.4619 Red. masses -- 1.3409 1.3432 1.2715 Frc consts -- 1.0162 1.0269 1.0246 IR Inten -- 14.4102 14.3100 1.5475 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.01 0.00 0.02 -0.01 -0.06 0.06 0.11 2 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 -0.03 -0.05 3 6 -0.00 0.01 -0.01 0.01 -0.03 0.02 -0.00 -0.00 -0.00 4 6 -0.00 -0.01 0.01 0.02 0.05 -0.02 -0.00 0.00 0.00 5 6 0.02 0.01 0.00 -0.05 -0.04 -0.00 0.00 -0.00 0.00 6 6 -0.03 -0.01 -0.01 0.05 -0.01 0.03 0.00 0.00 -0.00 7 6 -0.00 -0.02 0.01 0.02 0.07 -0.03 -0.00 0.00 -0.00 8 6 0.03 0.01 0.01 -0.07 -0.04 -0.02 -0.00 -0.00 -0.00 9 1 0.06 0.13 -0.04 -0.18 -0.36 0.12 0.01 -0.00 -0.02 10 1 -0.07 -0.06 -0.00 0.29 0.20 0.02 -0.01 -0.00 -0.00 11 6 -0.02 0.01 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 12 6 0.01 -0.00 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 13 6 0.06 0.01 0.03 0.01 0.01 0.00 -0.00 0.00 0.00 14 6 0.03 -0.06 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 15 6 -0.07 0.02 -0.02 -0.02 0.01 -0.01 0.00 -0.00 0.00 16 6 0.04 0.00 0.02 -0.00 0.01 0.00 -0.00 0.00 0.00 17 6 0.02 -0.05 -0.01 0.01 -0.02 -0.00 0.00 -0.00 -0.00 18 6 -0.07 0.02 -0.02 -0.02 0.01 -0.00 -0.00 0.00 0.00 19 1 -0.22 0.36 0.10 -0.07 0.13 0.04 0.00 -0.00 -0.00 20 1 0.41 -0.16 0.09 0.18 -0.07 0.04 0.01 -0.00 0.00 21 7 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 22 8 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 1 -0.26 0.51 0.12 -0.07 0.13 0.03 0.00 -0.00 -0.00 25 1 0.35 -0.15 0.07 0.13 -0.06 0.02 0.00 -0.00 0.00 26 1 -0.03 0.01 0.01 -0.02 -0.01 0.01 -0.01 0.00 -0.00 27 1 0.00 0.02 0.00 -0.03 -0.00 0.03 0.01 0.00 0.00 28 1 0.06 0.13 -0.06 -0.18 -0.42 0.18 -0.00 -0.01 0.00 29 1 -0.14 -0.07 -0.03 0.47 0.25 0.09 0.01 -0.00 -0.00 30 1 -0.04 0.00 -0.02 0.11 -0.01 0.06 0.13 -0.13 -0.23 31 1 0.02 0.01 -0.00 -0.06 -0.03 0.01 -0.50 -0.03 -0.45 32 1 0.02 0.02 0.01 -0.06 -0.05 -0.02 0.63 -0.13 0.17 52 53 54 A A A Frequencies -- 1171.8446 1199.0461 1202.8763 Red. masses -- 2.6996 1.2424 1.3992 Frc consts -- 2.1842 1.0524 1.1928 IR Inten -- 50.0391 158.4758 4.5688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 -0.02 0.01 -0.02 0.02 0.12 -0.06 2 8 0.04 0.02 0.01 0.03 0.02 0.01 0.02 -0.05 0.04 3 6 -0.03 -0.02 -0.01 -0.04 -0.05 0.01 -0.02 -0.07 0.03 4 6 0.00 -0.07 0.04 0.02 0.01 0.00 -0.03 -0.02 -0.01 5 6 0.04 -0.00 0.02 0.01 -0.04 0.03 0.03 0.03 -0.01 6 6 0.13 0.17 -0.04 -0.01 -0.00 -0.00 0.01 -0.00 0.01 7 6 -0.00 0.01 -0.01 -0.05 -0.01 -0.02 0.00 0.02 -0.01 8 6 -0.06 -0.02 -0.02 0.03 0.05 -0.01 -0.02 0.01 -0.01 9 1 -0.03 0.10 -0.07 0.17 0.52 -0.21 0.00 0.09 -0.05 10 1 -0.37 -0.15 -0.09 -0.45 -0.19 -0.11 0.11 0.07 0.01 11 6 0.08 -0.07 0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 12 6 -0.07 -0.08 -0.00 0.01 0.02 0.00 -0.00 0.00 0.00 13 6 -0.16 0.16 0.01 0.03 -0.03 0.00 0.01 -0.01 0.00 14 6 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 15 6 0.07 -0.01 0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.00 16 6 -0.03 0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 17 6 0.02 -0.08 -0.03 -0.00 0.02 0.01 -0.00 0.01 0.00 18 6 -0.02 0.02 0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.00 19 1 0.02 -0.10 -0.04 0.00 0.02 0.01 0.01 -0.02 -0.01 20 1 0.31 -0.17 0.06 -0.05 0.03 -0.00 -0.03 0.01 -0.01 21 7 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 1 0.12 -0.14 -0.01 -0.02 0.02 -0.00 -0.02 0.04 0.01 25 1 0.23 -0.07 0.06 -0.04 0.01 -0.01 0.02 -0.01 0.00 26 1 -0.40 0.04 -0.06 0.05 0.00 -0.01 -0.00 0.00 0.00 27 1 0.41 0.10 0.05 -0.10 -0.04 0.03 -0.04 -0.02 -0.00 28 1 -0.01 -0.19 0.10 -0.07 -0.31 0.16 0.09 0.20 -0.09 29 1 -0.13 -0.14 0.01 0.41 0.18 0.10 -0.19 -0.09 -0.04 30 1 0.03 -0.00 0.04 0.11 -0.02 0.07 0.61 -0.05 0.34 31 1 0.01 0.00 0.02 -0.02 -0.01 0.01 -0.36 -0.20 0.04 32 1 -0.04 -0.00 -0.02 -0.02 -0.02 -0.02 -0.29 -0.27 -0.11 55 56 57 A A A Frequencies -- 1205.6458 1233.1782 1263.9621 Red. masses -- 1.3179 2.4207 2.4219 Frc consts -- 1.1287 2.1690 2.2797 IR Inten -- 31.7806 5.1186 118.9573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.00 -0.01 0.01 0.05 0.02 0.02 2 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.09 -0.07 -0.00 3 6 0.00 0.00 -0.00 0.03 0.01 0.01 0.17 0.09 0.04 4 6 0.00 0.00 -0.00 -0.01 -0.06 0.03 -0.02 -0.01 -0.01 5 6 -0.00 -0.00 -0.00 0.00 0.04 -0.02 -0.04 0.05 -0.06 6 6 0.00 -0.00 0.00 0.16 0.15 0.02 0.12 -0.02 0.09 7 6 0.00 -0.00 -0.00 0.01 0.02 -0.01 -0.07 -0.05 -0.01 8 6 0.00 -0.00 0.00 -0.06 -0.01 -0.03 0.00 0.09 -0.05 9 1 -0.00 -0.02 0.01 -0.13 -0.22 0.06 -0.06 -0.12 0.03 10 1 0.00 0.00 0.00 -0.25 -0.09 -0.07 -0.40 -0.19 -0.08 11 6 -0.00 -0.00 -0.00 -0.03 -0.05 0.00 0.00 -0.00 -0.01 12 6 0.00 -0.00 0.00 -0.04 0.04 -0.01 0.01 -0.03 0.01 13 6 -0.02 0.01 -0.00 0.18 -0.11 0.05 -0.09 -0.01 -0.06 14 6 0.06 -0.04 0.01 0.00 -0.02 -0.01 0.02 0.01 0.02 15 6 -0.03 0.04 0.01 -0.05 -0.01 -0.03 0.01 0.02 0.02 16 6 -0.07 0.06 -0.00 0.01 0.01 0.01 -0.01 -0.02 -0.01 17 6 -0.04 0.02 -0.01 -0.03 0.07 0.02 0.03 -0.03 0.00 18 6 0.05 -0.05 -0.00 0.02 -0.06 -0.02 -0.01 0.05 0.02 19 1 0.23 -0.49 -0.15 -0.01 0.03 0.00 -0.04 0.13 0.04 20 1 -0.36 0.12 -0.10 -0.17 0.11 -0.01 0.05 -0.03 0.00 21 7 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 22 8 0.03 0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 23 8 -0.00 -0.03 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 24 1 -0.15 0.35 0.10 -0.13 0.16 0.02 0.06 -0.09 -0.01 25 1 0.53 -0.18 0.13 -0.28 0.05 -0.09 0.22 -0.04 0.07 26 1 0.04 -0.02 -0.02 -0.48 0.22 0.03 0.45 -0.21 0.01 27 1 -0.01 -0.00 0.01 -0.36 -0.22 0.08 -0.44 -0.24 0.04 28 1 -0.00 -0.00 -0.00 -0.03 -0.10 0.03 -0.11 -0.11 0.03 29 1 0.00 0.00 -0.00 -0.21 -0.15 -0.02 -0.09 -0.02 -0.02 30 1 -0.04 0.00 -0.02 -0.08 0.01 -0.05 -0.00 0.02 -0.02 31 1 0.02 0.01 -0.00 0.03 0.02 -0.01 -0.12 -0.08 -0.02 32 1 0.02 0.02 0.01 0.02 0.02 0.01 -0.12 -0.08 -0.01 58 59 60 A A A Frequencies -- 1277.3591 1325.2171 1337.0245 Red. masses -- 2.2284 4.4195 6.0703 Frc consts -- 2.1423 4.5729 6.3935 IR Inten -- 511.6777 95.0577 1151.4548 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.01 -0.03 -0.04 0.01 -0.01 0.00 -0.01 2 8 -0.10 -0.10 0.01 0.04 0.07 -0.02 0.03 0.01 0.01 3 6 0.13 0.14 -0.01 0.08 -0.16 0.14 -0.05 0.00 -0.03 4 6 0.03 0.04 -0.00 -0.14 -0.03 -0.06 -0.04 -0.02 -0.01 5 6 -0.04 -0.03 -0.00 0.03 0.11 -0.05 0.00 -0.02 0.01 6 6 -0.07 -0.03 -0.04 0.11 -0.16 0.13 0.05 -0.07 0.06 7 6 -0.01 -0.07 0.04 -0.15 -0.02 -0.06 -0.00 0.02 -0.01 8 6 0.04 0.05 -0.01 0.02 0.10 -0.05 0.01 0.02 -0.01 9 1 0.04 0.05 -0.01 0.01 0.09 -0.06 -0.05 -0.20 0.08 10 1 -0.00 -0.08 0.04 0.15 0.13 0.01 -0.31 -0.12 -0.09 11 6 0.02 0.03 0.00 0.00 0.08 -0.02 0.03 0.03 -0.01 12 6 -0.01 -0.00 -0.01 0.02 -0.08 -0.00 -0.01 -0.03 -0.00 13 6 0.07 0.04 0.06 0.08 0.18 0.10 0.01 0.03 0.02 14 6 -0.03 -0.01 -0.02 -0.09 0.01 -0.03 -0.03 0.02 -0.00 15 6 0.01 -0.03 -0.01 0.06 -0.10 -0.02 0.04 -0.04 -0.00 16 6 0.01 0.02 0.01 0.03 0.01 0.02 -0.08 0.07 -0.00 17 6 -0.03 0.01 -0.01 -0.11 0.02 -0.04 -0.01 -0.01 -0.01 18 6 -0.00 -0.04 -0.02 0.01 -0.06 -0.02 -0.01 0.00 -0.00 19 1 0.05 -0.18 -0.06 0.14 -0.37 -0.13 0.09 -0.24 -0.08 20 1 0.00 0.00 0.00 0.37 -0.13 0.11 -0.04 -0.00 -0.03 21 7 0.02 -0.01 0.00 -0.04 0.05 0.00 0.32 -0.30 0.00 22 8 -0.02 -0.00 -0.01 0.03 0.00 0.01 -0.24 -0.02 -0.11 23 8 0.00 0.01 0.00 0.00 -0.04 -0.02 -0.00 0.24 0.11 24 1 -0.04 0.09 0.02 -0.06 0.23 0.07 -0.06 0.22 0.08 25 1 -0.16 0.02 -0.05 -0.31 0.08 -0.09 0.09 -0.02 0.03 26 1 -0.45 0.18 0.01 -0.05 -0.05 -0.00 -0.00 -0.03 0.05 27 1 0.48 0.27 -0.05 0.05 0.11 0.01 -0.04 -0.01 -0.02 28 1 -0.15 -0.35 0.14 0.04 0.15 -0.07 0.12 0.38 -0.16 29 1 0.01 0.03 -0.01 0.03 0.06 -0.01 0.32 0.15 0.08 30 1 0.08 0.02 0.03 -0.13 -0.01 -0.06 -0.00 -0.00 -0.00 31 1 -0.18 -0.12 -0.02 0.15 0.09 -0.01 0.00 0.01 0.00 32 1 -0.18 -0.12 -0.03 0.13 0.11 0.04 0.01 0.00 -0.00 61 62 63 A A A Frequencies -- 1337.9972 1344.3286 1358.0684 Red. masses -- 1.6033 1.8011 2.1343 Frc consts -- 1.6911 1.9178 2.3192 IR Inten -- 82.4931 44.7446 23.9058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.00 0.01 -0.00 0.01 0.00 0.00 2 8 0.00 0.03 -0.02 0.01 -0.01 0.01 -0.01 -0.01 -0.00 3 6 0.07 -0.08 0.09 -0.04 0.03 -0.04 -0.00 0.01 -0.01 4 6 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.08 0.02 0.03 5 6 0.02 0.06 -0.03 -0.01 -0.02 0.01 -0.01 -0.01 0.00 6 6 -0.00 0.00 -0.00 0.03 -0.04 0.03 -0.06 0.09 -0.06 7 6 -0.06 -0.02 -0.02 0.01 0.01 0.00 0.04 0.01 0.01 8 6 -0.01 0.01 -0.01 0.02 0.02 -0.00 -0.02 -0.06 0.02 9 1 0.07 0.29 -0.13 -0.06 -0.23 0.10 0.05 0.19 -0.08 10 1 0.35 0.17 0.08 -0.24 -0.11 -0.06 0.16 0.07 0.04 11 6 0.01 -0.01 0.00 0.01 0.02 -0.01 -0.04 -0.03 0.01 12 6 -0.02 0.02 0.00 -0.00 -0.01 0.00 0.04 -0.03 -0.00 13 6 -0.02 -0.06 -0.03 0.03 0.04 0.03 0.05 0.12 0.06 14 6 -0.01 -0.00 -0.01 -0.09 0.00 -0.04 -0.10 0.02 -0.03 15 6 -0.03 0.03 0.00 -0.01 -0.02 -0.01 0.04 -0.08 -0.02 16 6 0.03 0.05 0.04 0.11 0.11 0.10 0.06 0.07 0.06 17 6 0.04 -0.01 0.01 -0.02 -0.01 -0.02 -0.09 0.01 -0.03 18 6 -0.00 -0.02 -0.01 0.01 -0.09 -0.04 0.02 -0.07 -0.02 19 1 -0.13 0.29 0.08 -0.17 0.35 0.10 0.02 -0.06 -0.02 20 1 -0.32 0.09 -0.10 -0.33 0.07 -0.10 0.09 -0.05 0.02 21 7 0.05 -0.04 0.00 -0.02 0.04 0.01 0.03 -0.01 0.01 22 8 -0.04 -0.00 -0.02 -0.00 0.00 0.00 -0.03 -0.00 -0.01 23 8 0.00 0.03 0.01 0.00 -0.05 -0.02 0.00 0.00 0.00 24 1 0.07 -0.23 -0.07 0.11 -0.35 -0.11 0.01 0.01 0.00 25 1 0.30 -0.10 0.08 0.35 -0.14 0.09 0.07 -0.03 0.02 26 1 -0.13 0.07 0.00 -0.08 0.02 -0.00 0.51 -0.22 -0.01 27 1 0.15 0.07 -0.02 0.06 0.05 0.00 -0.47 -0.25 0.05 28 1 -0.10 -0.32 0.15 0.10 0.29 -0.14 -0.10 -0.29 0.13 29 1 -0.27 -0.11 -0.07 0.25 0.12 0.06 -0.27 -0.13 -0.06 30 1 -0.04 -0.01 -0.01 0.01 0.01 -0.00 0.03 -0.00 0.02 31 1 0.07 0.04 -0.01 -0.03 -0.02 0.01 -0.01 -0.00 -0.01 32 1 0.05 0.06 0.02 -0.02 -0.03 -0.01 -0.01 -0.00 -0.00 64 65 66 A A A Frequencies -- 1434.2917 1447.9304 1466.1632 Red. masses -- 2.6092 2.6866 1.7031 Frc consts -- 3.1625 3.3185 2.1571 IR Inten -- 4.0564 39.6520 3.8768 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.01 -0.01 -0.00 2 8 0.01 -0.00 0.00 0.03 -0.01 0.02 -0.02 0.00 -0.01 3 6 -0.02 0.00 -0.01 -0.07 0.02 -0.05 0.03 -0.03 0.03 4 6 -0.03 -0.04 0.01 -0.10 -0.13 0.02 0.04 0.04 -0.00 5 6 0.03 0.03 -0.00 0.11 0.11 -0.00 -0.05 -0.02 -0.01 6 6 0.00 0.03 -0.02 -0.04 0.09 -0.07 0.06 -0.03 0.03 7 6 -0.01 -0.03 0.01 -0.06 -0.11 0.03 0.06 0.06 -0.00 8 6 0.02 0.04 -0.01 0.09 0.13 -0.03 -0.05 -0.03 -0.01 9 1 -0.04 -0.15 0.07 -0.07 -0.44 0.21 -0.04 0.04 -0.04 10 1 0.03 -0.02 0.02 0.24 0.01 0.11 -0.25 -0.08 -0.08 11 6 -0.02 -0.07 0.01 -0.07 -0.07 0.02 -0.07 -0.07 -0.00 12 6 -0.07 0.09 0.01 0.00 0.03 -0.01 -0.09 0.07 -0.01 13 6 -0.04 -0.10 -0.06 0.04 0.04 0.03 0.05 0.02 0.02 14 6 -0.07 0.11 0.02 0.04 -0.05 -0.00 0.05 -0.04 0.01 15 6 0.10 -0.11 -0.01 -0.05 0.04 -0.01 -0.04 0.00 -0.02 16 6 -0.05 -0.04 -0.04 0.03 0.03 0.02 0.02 0.03 0.02 17 6 -0.10 0.12 0.01 0.03 -0.05 -0.01 0.02 -0.02 -0.00 18 6 0.13 -0.11 0.01 -0.05 0.04 -0.00 -0.03 0.00 -0.01 19 1 -0.07 0.41 0.17 0.03 -0.18 -0.08 -0.01 -0.06 -0.04 20 1 0.24 0.03 0.12 -0.10 -0.01 -0.05 -0.10 0.01 -0.04 21 7 -0.02 -0.03 -0.02 0.02 0.01 0.02 0.02 0.02 0.02 22 8 0.03 0.01 0.01 -0.02 -0.00 -0.01 -0.02 -0.00 -0.01 23 8 0.00 0.02 0.01 -0.00 -0.01 -0.01 -0.00 -0.02 -0.01 24 1 -0.07 0.37 0.13 0.00 -0.13 -0.06 -0.04 -0.01 -0.02 25 1 0.25 0.03 0.12 -0.17 0.01 -0.07 -0.20 0.04 -0.07 26 1 0.30 -0.07 0.02 0.39 -0.13 -0.00 0.55 -0.19 0.04 27 1 0.42 0.16 -0.03 0.13 0.03 0.01 0.55 0.26 -0.01 28 1 0.01 -0.07 0.04 0.00 -0.29 0.18 -0.03 0.06 -0.06 29 1 0.09 0.01 0.04 0.27 0.03 0.13 -0.17 -0.05 -0.06 30 1 -0.01 0.01 -0.01 -0.01 0.02 -0.03 0.09 -0.04 0.06 31 1 -0.00 -0.01 0.03 0.00 -0.04 0.13 0.08 0.06 0.01 32 1 0.01 -0.03 -0.00 0.06 -0.13 -0.01 0.08 0.05 0.01 67 68 69 A A A Frequencies -- 1474.9287 1488.8806 1498.6276 Red. masses -- 1.1917 1.0451 1.0597 Frc consts -- 1.5275 1.3650 1.4022 IR Inten -- 12.8597 12.4894 43.0615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.04 0.02 -0.02 -0.05 -0.01 -0.05 0.02 2 8 -0.04 -0.02 -0.01 0.00 -0.00 -0.01 -0.01 -0.02 0.01 3 6 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 4 6 0.03 0.01 0.01 -0.00 0.00 0.00 -0.02 -0.01 -0.00 5 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.01 0.01 0.00 6 6 -0.02 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 7 6 0.01 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 8 6 0.01 0.03 -0.01 -0.00 0.00 0.00 0.01 0.01 -0.00 9 1 -0.04 -0.13 0.05 0.01 -0.01 -0.02 -0.01 -0.06 0.03 10 1 -0.06 -0.05 -0.00 0.00 0.00 0.00 0.02 -0.00 0.01 11 6 0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 6 0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 13 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 -0.01 -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 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 1 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 1 0.02 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 7 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 22 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 24 1 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 1 0.04 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 26 1 -0.10 0.04 -0.01 0.00 -0.00 0.00 0.01 -0.00 -0.00 27 1 -0.07 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 28 1 -0.04 -0.06 0.02 0.00 -0.00 -0.00 0.01 -0.01 0.01 29 1 -0.07 -0.03 -0.02 0.00 -0.00 -0.00 0.05 0.01 0.02 30 1 0.44 -0.16 0.29 -0.29 0.33 0.57 0.32 -0.12 0.27 31 1 0.41 0.18 0.36 -0.35 -0.33 0.12 0.06 0.26 -0.56 32 1 0.55 -0.02 0.04 0.32 0.36 0.02 -0.20 0.61 0.01 70 71 72 A A A Frequencies -- 1518.4295 1525.3127 1542.8001 Red. masses -- 8.5977 2.3861 2.3910 Frc consts -- 11.6795 3.2709 3.3531 IR Inten -- 460.1702 27.9399 141.4964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.01 2 8 -0.01 -0.01 0.00 -0.00 -0.01 0.00 0.03 0.03 0.00 3 6 0.01 0.03 -0.01 0.01 0.02 -0.01 -0.12 -0.12 0.01 4 6 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 0.13 0.03 0.05 5 6 0.01 -0.02 0.01 0.00 -0.01 0.01 -0.01 0.10 -0.07 6 6 -0.01 0.02 -0.01 0.00 0.01 -0.00 -0.09 -0.12 0.02 7 6 -0.04 -0.02 -0.01 -0.02 -0.01 -0.01 0.11 0.02 0.04 8 6 0.01 -0.02 0.02 0.01 -0.01 0.01 0.01 0.11 -0.06 9 1 0.05 0.08 -0.02 0.03 0.04 -0.01 -0.16 -0.39 0.14 10 1 0.13 0.06 0.03 0.08 0.04 0.02 -0.37 -0.21 -0.07 11 6 0.07 0.02 0.00 0.03 0.01 0.00 0.00 0.04 -0.01 12 6 -0.01 -0.01 0.01 0.00 -0.04 -0.00 0.05 -0.02 0.00 13 6 -0.14 -0.08 -0.09 -0.08 0.12 0.02 -0.03 0.01 -0.00 14 6 0.11 0.06 0.07 0.10 -0.00 0.04 0.01 0.01 0.01 15 6 0.03 -0.17 -0.06 0.01 -0.12 -0.05 0.01 -0.02 -0.01 16 6 -0.02 0.07 0.02 -0.09 0.09 0.00 -0.02 0.01 -0.01 17 6 -0.04 0.01 -0.01 0.16 -0.02 0.06 0.02 0.00 0.01 18 6 0.05 0.02 0.03 -0.02 -0.10 -0.06 0.00 -0.01 -0.01 19 1 0.00 0.14 0.07 -0.23 0.38 0.09 -0.03 0.06 0.02 20 1 -0.01 0.02 0.00 -0.44 0.16 -0.12 -0.05 0.02 -0.01 21 7 0.33 0.37 0.30 -0.05 -0.04 -0.04 0.01 0.01 0.01 22 8 -0.21 -0.07 -0.12 0.04 0.01 0.02 -0.01 -0.00 -0.00 23 8 -0.05 -0.23 -0.13 0.01 0.02 0.01 -0.00 -0.01 -0.00 24 1 -0.17 0.37 0.10 -0.18 0.36 0.08 -0.02 0.06 0.02 25 1 -0.26 0.18 -0.03 -0.44 0.17 -0.11 -0.03 0.02 -0.00 26 1 -0.19 0.06 -0.01 0.05 -0.06 -0.01 -0.14 0.06 -0.01 27 1 -0.14 -0.10 -0.02 -0.11 -0.07 0.01 -0.02 0.03 -0.02 28 1 0.03 0.06 -0.02 0.02 0.03 -0.01 -0.17 -0.37 0.15 29 1 0.09 0.04 0.02 0.05 0.02 0.01 -0.36 -0.20 -0.07 30 1 0.04 -0.02 0.03 0.02 -0.01 0.02 -0.11 0.05 -0.08 31 1 0.04 0.02 0.04 0.02 0.01 0.01 -0.12 -0.04 -0.14 32 1 0.05 -0.01 0.00 0.02 0.00 0.00 -0.18 0.03 -0.01 73 74 75 A A A Frequencies -- 1596.6672 1616.7996 1622.1145 Red. masses -- 6.1597 7.0244 5.5243 Frc consts -- 9.2521 10.8186 8.5643 IR Inten -- 31.7643 38.3189 395.8940 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 2 8 -0.01 0.03 -0.03 0.00 0.01 -0.00 -0.00 -0.00 0.00 3 6 0.22 -0.20 0.23 0.03 -0.03 0.04 -0.06 -0.02 -0.02 4 6 -0.15 0.07 -0.12 -0.04 -0.00 -0.02 0.10 0.06 0.02 5 6 0.02 -0.21 0.14 0.02 -0.01 0.02 -0.06 -0.07 0.01 6 6 -0.15 0.18 -0.17 -0.08 0.00 -0.03 0.08 0.03 0.02 7 6 0.18 -0.02 0.10 0.05 0.00 0.02 -0.10 -0.05 -0.02 8 6 -0.08 0.19 -0.14 -0.02 0.03 -0.02 0.06 0.05 -0.00 9 1 -0.23 -0.28 0.04 -0.04 -0.05 0.00 0.02 -0.08 0.05 10 1 -0.24 -0.23 0.00 -0.08 -0.06 -0.00 0.16 0.07 0.04 11 6 -0.09 -0.04 0.01 0.13 0.02 0.00 -0.08 -0.01 -0.00 12 6 0.13 -0.01 0.00 -0.10 0.03 0.01 0.10 -0.02 0.01 13 6 -0.03 0.03 0.01 -0.10 -0.20 -0.13 -0.18 0.09 -0.03 14 6 -0.00 -0.00 -0.00 0.13 0.06 0.08 0.26 -0.13 0.06 15 6 0.01 0.02 0.01 -0.05 -0.23 -0.12 -0.15 0.15 0.00 16 6 -0.03 -0.03 -0.02 0.24 0.28 0.23 0.12 -0.01 0.05 17 6 0.01 0.02 0.01 -0.15 -0.11 -0.12 -0.25 0.11 -0.06 18 6 0.01 -0.03 -0.01 -0.01 0.22 0.10 0.17 -0.18 -0.01 19 1 -0.04 0.08 0.03 0.23 -0.35 -0.07 -0.02 0.30 0.14 20 1 -0.01 0.02 0.01 0.12 -0.22 -0.05 0.30 -0.05 0.12 21 7 0.02 0.01 0.01 -0.12 -0.10 -0.10 0.02 -0.06 -0.02 22 8 -0.01 -0.00 -0.01 0.05 0.03 0.03 -0.02 0.00 -0.01 23 8 -0.00 -0.00 -0.00 0.02 0.04 0.03 0.01 0.04 0.02 24 1 0.02 -0.01 0.01 -0.23 0.18 -0.01 -0.02 -0.23 -0.11 25 1 -0.00 -0.01 -0.00 -0.21 0.17 -0.02 -0.40 0.07 -0.14 26 1 -0.06 0.07 -0.06 -0.08 0.01 0.02 -0.11 0.07 -0.07 27 1 -0.11 -0.04 0.02 -0.10 -0.11 -0.04 0.05 0.07 0.03 28 1 0.21 0.35 -0.12 0.02 -0.01 0.02 -0.01 0.11 -0.08 29 1 0.11 0.21 -0.07 0.03 0.03 0.00 -0.14 -0.05 -0.05 30 1 -0.09 0.01 -0.05 -0.01 0.00 -0.01 -0.01 0.01 -0.01 31 1 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.03 -0.01 -0.04 32 1 0.00 -0.01 0.01 0.01 -0.00 0.00 -0.05 0.01 -0.00 76 77 78 A A A Frequencies -- 1640.4704 1659.8378 3018.3793 Red. masses -- 5.5179 6.5590 1.0332 Frc consts -- 8.7491 10.6467 5.5463 IR Inten -- 150.6422 37.3594 86.2429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.01 0.00 -0.00 0.00 -0.03 0.02 -0.03 2 8 -0.01 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 3 6 0.13 0.10 0.01 -0.02 -0.07 0.03 0.00 0.00 -0.00 4 6 -0.23 -0.16 -0.02 0.04 0.05 -0.01 -0.00 -0.00 -0.00 5 6 0.15 0.22 -0.06 -0.01 -0.07 0.03 -0.00 0.00 -0.00 6 6 -0.15 -0.12 -0.00 -0.10 0.02 -0.04 -0.00 -0.00 -0.00 7 6 0.23 0.15 0.03 -0.03 -0.06 0.02 0.00 -0.00 0.00 8 6 -0.13 -0.18 0.04 0.03 0.10 -0.04 0.00 -0.00 0.00 9 1 -0.01 0.24 -0.14 -0.04 -0.14 0.06 -0.02 0.00 -0.01 10 1 -0.35 -0.12 -0.11 0.05 -0.02 0.05 -0.00 -0.00 0.00 11 6 0.05 0.03 0.00 0.44 0.08 0.01 0.00 -0.00 0.00 12 6 -0.01 -0.01 0.00 -0.44 0.02 -0.02 -0.00 -0.00 0.00 13 6 -0.06 0.07 0.00 0.10 0.06 0.04 0.00 -0.00 -0.00 14 6 0.10 -0.06 0.01 0.04 -0.07 -0.01 -0.00 0.00 -0.00 15 6 -0.06 0.09 0.02 -0.04 0.12 0.03 0.00 -0.00 -0.00 16 6 0.03 -0.04 -0.01 -0.01 -0.08 -0.04 -0.00 0.00 -0.00 17 6 -0.09 0.06 -0.01 -0.03 0.05 0.01 0.00 -0.00 0.00 18 6 0.07 -0.11 -0.02 0.02 -0.09 -0.03 -0.00 0.00 0.00 19 1 -0.04 0.16 0.07 -0.03 0.07 -0.01 0.00 -0.00 -0.00 20 1 0.11 0.01 0.05 0.04 0.04 0.03 -0.00 -0.00 -0.00 21 7 0.01 -0.01 0.00 0.01 0.01 0.01 0.00 -0.00 -0.00 22 8 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 23 8 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 24 1 0.01 -0.12 -0.05 0.05 -0.14 -0.04 0.00 0.00 0.00 25 1 -0.15 0.01 -0.06 -0.06 -0.05 -0.05 0.00 0.00 0.00 26 1 -0.00 -0.02 -0.00 0.30 -0.31 0.09 -0.00 -0.00 -0.00 27 1 -0.06 -0.04 -0.03 -0.30 -0.36 -0.02 -0.00 0.00 -0.00 28 1 -0.02 -0.31 0.19 0.02 0.05 0.00 0.00 -0.00 0.00 29 1 0.30 0.07 0.12 -0.06 0.01 -0.03 0.00 0.00 -0.00 30 1 0.03 -0.02 0.03 -0.02 0.01 -0.01 0.14 0.28 -0.09 31 1 0.06 0.03 0.07 -0.02 -0.01 -0.01 0.37 -0.52 -0.22 32 1 0.09 -0.02 0.00 -0.02 0.00 0.00 -0.08 -0.01 0.66 79 80 81 A A A Frequencies -- 3080.9059 3121.4269 3140.7618 Red. masses -- 1.1070 1.0838 1.1009 Frc consts -- 6.1910 6.2219 6.3985 IR Inten -- 37.3513 2.8239 23.8850 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.08 0.00 -0.00 0.00 -0.03 -0.08 0.03 2 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 4 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.00 0.01 10 1 -0.00 0.00 -0.00 0.01 -0.03 0.02 -0.00 0.01 -0.01 11 6 -0.00 -0.00 0.00 0.03 -0.06 0.01 0.00 -0.00 0.00 12 6 0.00 -0.00 0.00 0.02 0.04 -0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 1 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 20 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 21 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 23 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 24 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 1 -0.00 -0.00 -0.00 0.00 0.02 0.01 -0.00 -0.00 -0.00 26 1 0.00 0.00 -0.00 -0.21 -0.51 0.01 0.01 0.02 -0.00 27 1 -0.00 0.00 -0.00 -0.39 0.73 -0.10 -0.01 0.01 -0.00 28 1 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 29 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 1 0.01 -0.01 -0.02 0.00 0.00 -0.00 0.41 0.82 -0.26 31 1 -0.38 0.55 0.21 -0.00 0.00 0.00 -0.12 0.15 0.08 32 1 -0.08 -0.04 0.70 0.00 0.00 -0.00 0.03 -0.01 -0.21 82 83 84 A A A Frequencies -- 3141.6281 3164.3116 3178.3271 Red. masses -- 1.0906 1.0894 1.0903 Frc consts -- 6.3421 6.4269 6.4894 IR Inten -- 24.1665 16.4755 9.2677 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 6 -0.00 0.00 -0.00 0.02 -0.07 0.05 -0.00 0.00 -0.00 8 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 9 1 -0.00 0.00 -0.00 0.14 -0.01 0.08 0.00 -0.00 0.00 10 1 0.01 -0.03 0.02 -0.23 0.78 -0.54 0.00 -0.00 0.00 11 6 0.03 -0.04 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 -0.03 -0.07 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.08 -0.04 15 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 19 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 20 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 21 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 23 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 -0.03 -0.06 25 1 -0.00 -0.04 -0.02 -0.00 -0.00 -0.00 0.14 0.87 0.44 26 1 0.32 0.77 -0.01 0.01 0.01 -0.00 0.02 0.04 -0.00 27 1 -0.26 0.48 -0.06 -0.02 0.04 -0.01 -0.00 0.01 -0.00 28 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.01 29 1 -0.00 0.00 -0.00 -0.01 0.03 -0.03 -0.01 0.02 -0.02 30 1 -0.01 -0.02 0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.00 31 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 32 1 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 85 86 87 A A A Frequencies -- 3180.3482 3195.7077 3202.2633 Red. masses -- 1.0880 1.0939 1.0896 Frc consts -- 6.4837 6.5820 6.5830 IR Inten -- 8.0787 5.8769 2.1303 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 0.02 -0.06 0.04 -0.01 0.04 -0.03 0.00 -0.00 0.00 5 6 -0.04 0.00 -0.02 -0.06 0.00 -0.04 0.01 -0.00 0.00 6 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 9 1 0.01 -0.00 0.01 0.03 -0.00 0.02 -0.01 0.00 -0.00 10 1 0.01 -0.03 0.02 -0.00 0.01 -0.01 -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 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 18 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.07 -0.02 -0.04 19 1 0.02 0.00 0.01 0.07 0.02 0.04 0.81 0.19 0.45 20 1 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.04 -0.26 -0.14 21 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 23 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 25 1 -0.00 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 26 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 27 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 28 1 0.47 -0.03 0.27 0.72 -0.04 0.41 -0.07 0.00 -0.04 29 1 -0.17 0.66 -0.49 0.11 -0.42 0.31 -0.01 0.02 -0.02 30 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 31 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 88 89 90 A A A Frequencies -- 3208.9727 3222.4133 3222.9992 Red. masses -- 1.0913 1.0931 1.0928 Frc consts -- 6.6212 6.6874 6.6881 IR Inten -- 12.4096 1.1720 1.8861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 6 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 8 6 -0.07 0.01 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 1 0.86 -0.07 0.47 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 0.04 -0.13 0.09 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 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 15 6 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.07 -0.02 -0.04 16 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 -0.07 -0.04 0.00 0.02 0.01 18 6 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.01 0.00 0.00 19 1 0.01 0.00 0.00 0.24 0.06 0.14 -0.08 -0.02 -0.04 20 1 -0.00 -0.00 -0.00 0.11 0.81 0.44 -0.02 -0.18 -0.10 21 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 24 1 0.00 0.00 0.00 0.20 0.04 0.10 0.83 0.19 0.44 25 1 0.00 -0.00 -0.00 0.00 0.02 0.01 0.02 0.12 0.06 26 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 28 1 -0.04 0.00 -0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 29 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 30 1 -0.01 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 31 1 0.01 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 7 and mass 14.00307 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Molecular mass: 255.08954 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2363.039238 11515.507679 13334.857892 X 0.999899 0.013304 0.004959 Y -0.013312 0.999910 0.001670 Z -0.004936 -0.001736 0.999986 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03665 0.00752 0.00650 Rotational constants (GHZ): 0.76374 0.15672 0.13534 Zero-point vibrational energy 653187.6 (Joules/Mol) 156.11559 (Kcal/Mol) Warning -- explicit consideration of 24 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 33.09 38.13 64.34 89.03 119.37 (Kelvin) 147.60 189.21 243.68 261.13 329.71 354.29 395.77 429.50 463.10 552.21 593.35 604.35 617.56 646.76 730.51 750.89 774.80 821.58 864.87 921.70 938.80 986.81 1025.75 1050.39 1096.09 1102.67 1137.86 1176.03 1181.36 1211.80 1219.04 1243.46 1254.60 1302.87 1380.99 1415.58 1425.48 1437.75 1441.96 1475.70 1481.02 1500.13 1609.79 1631.80 1638.93 1682.59 1686.02 1725.16 1730.67 1734.66 1774.27 1818.56 1837.83 1906.69 1923.68 1925.08 1934.19 1953.96 2063.63 2083.25 2109.48 2122.09 2142.17 2156.19 2184.68 2194.58 2219.75 2297.25 2326.21 2333.86 2360.27 2388.14 4342.77 4432.74 4491.04 4518.86 4520.10 4552.74 4572.90 4575.81 4597.91 4607.34 4617.00 4636.33 4637.18 Zero-point correction= 0.248786 (Hartree/Particle) Thermal correction to Energy= 0.265029 Thermal correction to Enthalpy= 0.265973 Thermal correction to Gibbs Free Energy= 0.202441 Sum of electronic and zero-point Energies= -859.744714 Sum of electronic and thermal Energies= -859.728471 Sum of electronic and thermal Enthalpies= -859.727527 Sum of electronic and thermal Free Energies= -859.791059 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 166.308 62.207 133.715 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.509 Rotational 0.889 2.981 34.250 Vibrational 164.531 56.246 56.956 Vibration 1 0.593 1.985 6.357 Vibration 2 0.593 1.984 6.075 Vibration 3 0.595 1.980 5.038 Vibration 4 0.597 1.973 4.396 Vibration 5 0.600 1.961 3.819 Vibration 6 0.605 1.947 3.405 Vibration 7 0.612 1.922 2.924 Vibration 8 0.625 1.880 2.443 Vibration 9 0.630 1.865 2.313 Vibration 10 0.652 1.796 1.886 Vibration 11 0.661 1.769 1.757 Vibration 12 0.677 1.719 1.564 Vibration 13 0.692 1.676 1.425 Vibration 14 0.707 1.632 1.301 Vibration 15 0.753 1.505 1.024 Vibration 16 0.776 1.443 0.918 Vibration 17 0.783 1.427 0.892 Vibration 18 0.791 1.407 0.861 Vibration 19 0.808 1.362 0.797 Vibration 20 0.863 1.233 0.639 Vibration 21 0.877 1.202 0.606 Vibration 22 0.894 1.165 0.568 Vibration 23 0.927 1.094 0.502 Vibration 24 0.959 1.029 0.448 Q Log10(Q) Ln(Q) Total Bot 0.765223D-93 -93.116212 -214.408001 Total V=0 0.207643D+22 21.317317 49.084936 Vib (Bot) 0.700775-108 -108.154422 -249.034759 Vib (Bot) 1 0.900436D+01 0.954453 2.197709 Vib (Bot) 2 0.781310D+01 0.892824 2.055802 Vib (Bot) 3 0.462469D+01 0.665083 1.531409 Vib (Bot) 4 0.333650D+01 0.523291 1.204922 Vib (Bot) 5 0.248108D+01 0.394641 0.908694 Vib (Bot) 6 0.199950D+01 0.300921 0.692897 Vib (Bot) 7 0.154965D+01 0.190235 0.438032 Vib (Bot) 8 0.119015D+01 0.075600 0.174076 Vib (Bot) 9 0.110606D+01 0.043779 0.100805 Vib (Bot) 10 0.859798D+00 -0.065604 -0.151058 Vib (Bot) 11 0.794007D+00 -0.100176 -0.230663 Vib (Bot) 12 0.700743D+00 -0.154441 -0.355614 Vib (Bot) 13 0.637597D+00 -0.195453 -0.450048 Vib (Bot) 14 0.583371D+00 -0.234055 -0.538933 Vib (Bot) 15 0.469829D+00 -0.328061 -0.755387 Vib (Bot) 16 0.428240D+00 -0.368313 -0.848072 Vib (Bot) 17 0.418012D+00 -0.378811 -0.872244 Vib (Bot) 18 0.406179D+00 -0.391283 -0.900961 Vib (Bot) 19 0.381634D+00 -0.418353 -0.963294 Vib (Bot) 20 0.321472D+00 -0.492857 -1.134845 Vib (Bot) 21 0.308744D+00 -0.510401 -1.175243 Vib (Bot) 22 0.294623D+00 -0.530733 -1.222058 Vib (Bot) 23 0.269251D+00 -0.569843 -1.312113 Vib (Bot) 24 0.248118D+00 -0.605341 -1.393850 Vib (V=0) 0.190155D+07 6.279107 14.458179 Vib (V=0) 1 0.951823D+01 0.978556 2.253209 Vib (V=0) 2 0.832908D+01 0.920597 2.119754 Vib (V=0) 3 0.515164D+01 0.711945 1.639315 Vib (V=0) 4 0.387375D+01 0.588132 1.354224 Vib (V=0) 5 0.303096D+01 0.481580 1.108879 Vib (V=0) 6 0.256107D+01 0.408421 0.940424 Vib (V=0) 7 0.212832D+01 0.328037 0.755333 Vib (V=0) 8 0.179091D+01 0.253074 0.582724 Vib (V=0) 9 0.171383D+01 0.233967 0.538728 Vib (V=0) 10 0.149461D+01 0.174528 0.401866 Vib (V=0) 11 0.143832D+01 0.157856 0.363477 Vib (V=0) 12 0.136084D+01 0.133806 0.308100 Vib (V=0) 13 0.131027D+01 0.117359 0.270230 Vib (V=0) 14 0.126832D+01 0.103230 0.237696 Vib (V=0) 15 0.118610D+01 0.074123 0.170674 Vib (V=0) 16 0.115832D+01 0.063830 0.146973 Vib (V=0) 17 0.115172D+01 0.061346 0.141253 Vib (V=0) 18 0.114419D+01 0.058498 0.134697 Vib (V=0) 19 0.112900D+01 0.052695 0.121335 Vib (V=0) 20 0.109443D+01 0.039187 0.090232 Vib (V=0) 21 0.108764D+01 0.036486 0.084012 Vib (V=0) 22 0.108035D+01 0.033563 0.077282 Vib (V=0) 23 0.106789D+01 0.028525 0.065682 Vib (V=0) 24 0.105818D+01 0.024559 0.056549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.160137D+09 8.204493 18.891543 Rotational 0.681894D+07 6.833717 15.735214 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002736 0.000000474 -0.000005561 2 8 -0.000002524 -0.000000895 0.000005148 3 6 -0.000002306 0.000000595 -0.000000677 4 6 -0.000000382 0.000000626 -0.000000676 5 6 0.000001712 0.000002153 0.000000100 6 6 -0.000002743 -0.000003761 -0.000004705 7 6 -0.000000436 -0.000002927 -0.000001204 8 6 0.000001980 -0.000001563 0.000000416 9 1 -0.000000299 -0.000001644 -0.000000004 10 1 0.000000094 -0.000002305 -0.000001132 11 6 0.000003457 0.000001581 0.000002300 12 6 0.000000471 -0.000002755 -0.000002707 13 6 0.000001446 0.000001530 -0.000001588 14 6 -0.000001588 -0.000003914 0.000004211 15 6 0.000003456 0.000005756 -0.000004344 16 6 -0.000009780 -0.000014994 0.000016938 17 6 0.000003635 0.000004510 -0.000003939 18 6 -0.000004692 -0.000005912 0.000003319 19 1 -0.000001624 -0.000001666 0.000001631 20 1 -0.000004171 -0.000002283 0.000001412 21 7 -0.000007563 0.000008437 0.000003139 22 8 0.000026992 0.000024881 0.000013017 23 8 -0.000006823 -0.000003906 -0.000033693 24 1 0.000000982 0.000000307 0.000004719 25 1 0.000000493 -0.000000393 0.000000736 26 1 0.000000620 -0.000001693 -0.000000800 27 1 0.000000445 -0.000000771 -0.000000948 28 1 0.000000997 0.000000894 -0.000000102 29 1 -0.000000275 0.000001329 0.000000287 30 1 -0.000000781 0.000000257 0.000003055 31 1 -0.000001066 -0.000000896 0.000000560 32 1 -0.000002464 -0.000001054 0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033693 RMS 0.000006424 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047303 RMS 0.000006138 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 --- 0.00246 0.00336 0.00414 0.00587 0.01299 Eigenvalues --- 0.01550 0.01611 0.01726 0.01735 0.01746 Eigenvalues --- 0.01800 0.01946 0.01988 0.02131 0.02198 Eigenvalues --- 0.02232 0.02401 0.02428 0.02549 0.02625 Eigenvalues --- 0.02776 0.02792 0.02819 0.02830 0.03105 Eigenvalues --- 0.03132 0.08534 0.08592 0.10871 0.10998 Eigenvalues --- 0.11182 0.11464 0.11664 0.11889 0.11937 Eigenvalues --- 0.12579 0.12659 0.12810 0.12923 0.12930 Eigenvalues --- 0.15699 0.17001 0.17233 0.17441 0.18247 Eigenvalues --- 0.18313 0.18769 0.19025 0.19372 0.19720 Eigenvalues --- 0.19822 0.21940 0.22416 0.24235 0.26716 Eigenvalues --- 0.27333 0.29437 0.31976 0.32200 0.32752 Eigenvalues --- 0.32856 0.33618 0.34016 0.34257 0.34793 Eigenvalues --- 0.34962 0.35391 0.35617 0.35714 0.35978 Eigenvalues --- 0.36199 0.36343 0.36667 0.37169 0.37423 Eigenvalues --- 0.38741 0.39460 0.40892 0.41365 0.43520 Eigenvalues --- 0.44140 0.45165 0.45257 0.45858 0.48888 Eigenvalues --- 0.50921 0.52439 0.53424 0.57996 0.73181 Angle between quadratic step and forces= 79.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049240 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69707 0.00000 0.00000 0.00001 0.00001 2.69708 R2 2.05444 -0.00000 0.00000 -0.00000 -0.00000 2.05444 R3 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 R4 2.06521 -0.00000 0.00000 -0.00000 -0.00000 2.06521 R5 2.56883 -0.00000 0.00000 0.00000 0.00000 2.56883 R6 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64728 R7 2.63700 0.00000 0.00000 0.00001 0.00001 2.63701 R8 2.60930 0.00000 0.00000 0.00001 0.00001 2.60931 R9 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R10 2.65707 -0.00000 0.00000 -0.00001 -0.00001 2.65706 R11 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 R12 2.64422 -0.00000 0.00000 -0.00001 -0.00001 2.64421 R13 2.77204 0.00000 0.00000 0.00003 0.00003 2.77207 R14 2.62823 -0.00000 0.00000 0.00000 0.00000 2.62823 R15 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R16 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R17 2.54558 -0.00000 0.00000 -0.00001 -0.00001 2.54557 R18 2.05460 0.00000 0.00000 0.00000 0.00000 2.05460 R19 2.77323 -0.00000 0.00000 -0.00000 -0.00000 2.77322 R20 2.05304 -0.00000 0.00000 -0.00000 -0.00000 2.05304 R21 2.65661 0.00000 0.00000 0.00001 0.00001 2.65662 R22 2.65668 0.00001 0.00000 0.00001 0.00001 2.65669 R23 2.61474 -0.00001 0.00000 -0.00002 -0.00002 2.61472 R24 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 R25 2.62821 -0.00000 0.00000 0.00001 0.00001 2.62822 R26 2.04121 0.00000 0.00000 0.00001 0.00001 2.04122 R27 2.63182 -0.00000 0.00000 0.00001 0.00001 2.63183 R28 2.75837 -0.00003 0.00000 -0.00011 -0.00011 2.75826 R29 2.61249 -0.00001 0.00000 -0.00002 -0.00002 2.61247 R30 2.04134 0.00000 0.00000 0.00001 0.00001 2.04135 R31 2.04297 -0.00000 0.00000 -0.00000 -0.00000 2.04296 R32 2.32518 0.00002 0.00000 0.00003 0.00003 2.32521 R33 2.32496 0.00002 0.00000 0.00003 0.00003 2.32499 A1 1.84621 -0.00000 0.00000 -0.00002 -0.00002 1.84619 A2 1.93948 0.00000 0.00000 -0.00000 -0.00000 1.93948 A3 1.93950 0.00000 0.00000 -0.00000 -0.00000 1.93950 A4 1.91113 0.00000 0.00000 0.00001 0.00001 1.91114 A5 1.91119 0.00000 0.00000 0.00000 0.00000 1.91120 A6 1.91502 0.00000 0.00000 0.00002 0.00002 1.91503 A7 2.06830 -0.00000 0.00000 -0.00001 -0.00001 2.06830 A8 2.02338 -0.00000 0.00000 -0.00000 -0.00000 2.02337 A9 2.17613 0.00000 0.00000 0.00000 0.00000 2.17614 A10 2.08359 -0.00000 0.00000 0.00000 0.00000 2.08359 A11 2.10153 -0.00000 0.00000 -0.00001 -0.00001 2.10152 A12 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 A13 2.10924 0.00000 0.00000 0.00001 0.00001 2.10924 A14 2.11724 0.00000 0.00000 -0.00000 -0.00000 2.11723 A15 2.07441 0.00000 0.00000 0.00002 0.00002 2.07442 A16 2.09130 -0.00000 0.00000 -0.00001 -0.00001 2.09129 A17 2.04762 0.00000 0.00000 0.00002 0.00002 2.04764 A18 2.15815 -0.00000 0.00000 -0.00006 -0.00006 2.15809 A19 2.07563 0.00000 0.00000 0.00005 0.00005 2.07567 A20 2.13071 -0.00000 0.00000 -0.00002 -0.00002 2.13069 A21 2.08085 0.00000 0.00000 0.00001 0.00001 2.08086 A22 2.07158 0.00000 0.00000 0.00001 0.00001 2.07158 A23 2.08493 0.00000 0.00000 0.00001 0.00001 2.08493 A24 2.11496 0.00000 0.00000 -0.00000 -0.00000 2.11495 A25 2.08325 -0.00000 0.00000 -0.00001 -0.00001 2.08324 A26 2.29383 -0.00000 0.00000 -0.00007 -0.00007 2.29376 A27 1.98251 0.00000 0.00000 0.00004 0.00004 1.98255 A28 2.00657 0.00000 0.00000 0.00003 0.00003 2.00660 A29 2.28371 0.00000 0.00000 -0.00001 -0.00001 2.28370 A30 2.01845 0.00000 0.00000 0.00002 0.00002 2.01847 A31 1.98092 -0.00000 0.00000 -0.00000 -0.00000 1.98091 A32 2.07134 -0.00000 0.00000 -0.00002 -0.00002 2.07132 A33 2.14926 0.00000 0.00000 0.00002 0.00002 2.14929 A34 2.06009 0.00000 0.00000 -0.00000 -0.00000 2.06008 A35 2.12019 -0.00000 0.00000 0.00000 0.00000 2.12020 A36 2.08208 0.00000 0.00000 0.00001 0.00001 2.08209 A37 2.08089 -0.00000 0.00000 -0.00001 -0.00001 2.08088 A38 2.07320 -0.00000 0.00000 0.00000 0.00000 2.07320 A39 2.11616 0.00000 0.00000 0.00002 0.00002 2.11618 A40 2.09381 -0.00000 0.00000 -0.00002 -0.00002 2.09380 A41 2.11878 0.00001 0.00000 -0.00000 -0.00000 2.11877 A42 2.08211 -0.00000 0.00000 -0.00000 -0.00000 2.08211 A43 2.08224 -0.00000 0.00000 0.00000 0.00000 2.08225 A44 2.07893 -0.00000 0.00000 0.00001 0.00001 2.07894 A45 2.09126 -0.00000 0.00000 -0.00002 -0.00002 2.09125 A46 2.11295 0.00000 0.00000 0.00001 0.00001 2.11296 A47 2.11469 -0.00000 0.00000 -0.00000 -0.00000 2.11469 A48 2.08991 0.00000 0.00000 0.00001 0.00001 2.08993 A49 2.07843 -0.00000 0.00000 -0.00001 -0.00001 2.07841 A50 2.06356 -0.00002 0.00000 -0.00005 -0.00005 2.06351 A51 2.06326 -0.00002 0.00000 -0.00005 -0.00005 2.06320 A52 2.15637 0.00005 0.00000 0.00011 0.00011 2.15648 D1 3.13759 0.00000 0.00000 0.00009 0.00009 3.13768 D2 -1.07295 -0.00000 0.00000 0.00008 0.00008 -1.07287 D3 1.06486 0.00000 0.00000 0.00010 0.00010 1.06496 D4 3.13248 -0.00000 0.00000 -0.00009 -0.00009 3.13239 D5 0.00471 -0.00000 0.00000 -0.00010 -0.00010 0.00461 D6 3.13439 -0.00000 0.00000 -0.00001 -0.00001 3.13438 D7 -0.01847 -0.00000 0.00000 -0.00001 -0.00001 -0.01848 D8 -0.02025 -0.00000 0.00000 0.00000 0.00000 -0.02025 D9 3.11007 -0.00000 0.00000 0.00000 0.00000 3.11008 D10 3.13391 -0.00000 0.00000 0.00000 0.00000 3.13391 D11 0.00351 0.00000 0.00000 0.00000 0.00000 0.00351 D12 0.00659 -0.00000 0.00000 -0.00001 -0.00001 0.00658 D13 -3.12381 0.00000 0.00000 -0.00001 -0.00001 -3.12382 D14 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D15 3.12020 -0.00000 0.00000 0.00001 0.00001 3.12021 D16 -3.12786 0.00000 0.00000 -0.00000 -0.00000 -3.12786 D17 -0.00989 -0.00000 0.00000 0.00001 0.00001 -0.00988 D18 0.02848 0.00000 0.00000 0.00001 0.00001 0.02849 D19 3.10510 -0.00000 0.00000 -0.00001 -0.00001 3.10509 D20 -3.08926 0.00000 0.00000 -0.00001 -0.00001 -3.08926 D21 -0.01264 0.00000 0.00000 -0.00002 -0.00002 -0.01266 D22 -0.04267 -0.00000 0.00000 -0.00001 -0.00001 -0.04268 D23 3.10930 -0.00000 0.00000 -0.00000 -0.00000 3.10930 D24 -3.12246 0.00000 0.00000 0.00000 0.00000 -3.12246 D25 0.02950 0.00000 0.00000 0.00001 0.00001 0.02951 D26 0.56159 0.00000 0.00000 0.00055 0.00055 0.56214 D27 -2.55301 0.00000 0.00000 0.00051 0.00051 -2.55251 D28 -2.64596 0.00000 0.00000 0.00054 0.00054 -2.64543 D29 0.52262 0.00000 0.00000 0.00050 0.00050 0.52311 D30 0.02567 0.00000 0.00000 0.00001 0.00001 0.02568 D31 -3.12691 0.00000 0.00000 0.00001 0.00001 -3.12690 D32 -3.12624 0.00000 0.00000 0.00000 0.00000 -3.12624 D33 0.00436 0.00000 0.00000 0.00001 0.00001 0.00437 D34 0.14103 0.00000 0.00000 -0.00005 -0.00005 0.14098 D35 -3.01736 0.00000 0.00000 -0.00004 -0.00004 -3.01739 D36 -3.02784 0.00000 0.00000 -0.00001 -0.00001 -3.02786 D37 0.09696 0.00000 0.00000 0.00000 0.00000 0.09696 D38 -2.63178 -0.00000 0.00000 -0.00021 -0.00021 -2.63198 D39 0.58723 0.00000 0.00000 -0.00022 -0.00022 0.58701 D40 0.52632 0.00000 0.00000 -0.00022 -0.00022 0.52610 D41 -2.53785 0.00000 0.00000 -0.00024 -0.00024 -2.53809 D42 -3.10207 0.00000 0.00000 0.00001 0.00001 -3.10207 D43 0.04719 0.00000 0.00000 0.00001 0.00001 0.04720 D44 -0.03391 0.00000 0.00000 0.00002 0.00002 -0.03389 D45 3.11535 0.00000 0.00000 0.00003 0.00003 3.11538 D46 3.08853 0.00000 0.00000 0.00003 0.00003 3.08856 D47 -0.03417 -0.00000 0.00000 0.00002 0.00002 -0.03415 D48 0.02388 0.00000 0.00000 0.00002 0.00002 0.02390 D49 -3.09882 0.00000 0.00000 0.00001 0.00001 -3.09881 D50 0.01882 -0.00000 0.00000 -0.00004 -0.00004 0.01878 D51 -3.12713 -0.00000 0.00000 -0.00002 -0.00002 -3.12716 D52 -3.13044 -0.00000 0.00000 -0.00005 -0.00005 -3.13048 D53 0.00680 -0.00000 0.00000 -0.00003 -0.00003 0.00677 D54 0.00708 0.00000 0.00000 0.00002 0.00002 0.00710 D55 3.13722 0.00000 0.00000 0.00002 0.00002 3.13724 D56 -3.13021 0.00000 0.00000 0.00000 0.00000 -3.13021 D57 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D58 -0.01675 -0.00000 0.00000 0.00002 0.00002 -0.01673 D59 3.11556 -0.00000 0.00000 0.00000 0.00000 3.11556 D60 3.13630 0.00000 0.00000 0.00002 0.00002 3.13632 D61 -0.01458 0.00000 0.00000 0.00000 0.00000 -0.01457 D62 -0.00789 -0.00000 0.00000 -0.00063 -0.00063 -0.00852 D63 3.13310 0.00000 0.00000 -0.00057 -0.00057 3.13253 D64 3.12249 -0.00001 0.00000 -0.00063 -0.00063 3.12186 D65 -0.01971 0.00000 0.00000 -0.00057 -0.00057 -0.02028 D66 0.00074 -0.00000 0.00000 -0.00004 -0.00004 0.00070 D67 3.12356 -0.00000 0.00000 -0.00003 -0.00003 3.12352 D68 -3.13145 -0.00000 0.00000 -0.00002 -0.00002 -3.13148 D69 -0.00863 -0.00000 0.00000 -0.00001 -0.00001 -0.00865 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002032 0.001800 NO RMS Displacement 0.000492 0.001200 YES Predicted change in Energy=-1.133878D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4272 -DE/DX = 0.0 ! ! R2 R(1,30) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,31) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,32) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3594 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4009 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3954 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3808 -DE/DX = 0.0 ! ! R9 R(4,29) 1.083 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4061 -DE/DX = 0.0 ! ! R11 R(5,28) 1.0821 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3993 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4669 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3908 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0844 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0806 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3471 -DE/DX = 0.0 ! ! R18 R(11,27) 1.0872 -DE/DX = 0.0 ! ! R19 R(12,13) 1.4675 -DE/DX = 0.0 ! ! R20 R(12,26) 1.0864 -DE/DX = 0.0 ! ! R21 R(13,14) 1.4058 -DE/DX = 0.0 ! ! R22 R(13,18) 1.4059 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3836 -DE/DX = 0.0 ! ! R24 R(14,25) 1.0833 -DE/DX = 0.0 ! ! R25 R(15,16) 1.3908 -DE/DX = 0.0 ! ! R26 R(15,24) 1.0802 -DE/DX = 0.0 ! ! R27 R(16,17) 1.3927 -DE/DX = 0.0 ! ! R28 R(16,21) 1.4596 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3825 -DE/DX = 0.0 ! ! R30 R(17,20) 1.0802 -DE/DX = 0.0 ! ! R31 R(18,19) 1.0811 -DE/DX = 0.0 ! ! R32 R(21,22) 1.2304 -DE/DX = 0.0 ! ! R33 R(21,23) 1.2303 -DE/DX = 0.0 ! ! A1 A(2,1,30) 105.7789 -DE/DX = 0.0 ! ! A2 A(2,1,31) 111.1239 -DE/DX = 0.0 ! ! A3 A(2,1,32) 111.1252 -DE/DX = 0.0 ! ! A4 A(30,1,31) 109.5001 -DE/DX = 0.0 ! ! A5 A(30,1,32) 109.5034 -DE/DX = 0.0 ! ! A6 A(31,1,32) 109.7234 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5047 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.9308 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.6835 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.381 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.4084 -DE/DX = 0.0 ! ! A12 A(3,4,29) 118.7377 -DE/DX = 0.0 ! ! A13 A(5,4,29) 120.8507 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.3085 -DE/DX = 0.0 ! ! A15 A(4,5,28) 118.8557 -DE/DX = 0.0 ! ! A16 A(6,5,28) 119.8219 -DE/DX = 0.0 ! ! A17 A(5,6,7) 117.3209 -DE/DX = 0.0 ! ! A18 A(5,6,11) 123.6495 -DE/DX = 0.0 ! ! A19 A(7,6,11) 118.9274 -DE/DX = 0.0 ! ! A20 A(6,7,8) 122.0797 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.2247 -DE/DX = 0.0 ! ! A22 A(8,7,10) 118.693 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.4579 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.178 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.3611 -DE/DX = 0.0 ! ! A26 A(6,11,12) 131.4226 -DE/DX = 0.0 ! ! A27 A(6,11,27) 113.5919 -DE/DX = 0.0 ! ! A28 A(12,11,27) 114.9697 -DE/DX = 0.0 ! ! A29 A(11,12,13) 130.8462 -DE/DX = 0.0 ! ! A30 A(11,12,26) 115.6498 -DE/DX = 0.0 ! ! A31 A(13,12,26) 113.498 -DE/DX = 0.0 ! ! A32 A(12,13,14) 118.678 -DE/DX = 0.0 ! ! A33 A(12,13,18) 123.1452 -DE/DX = 0.0 ! ! A34 A(14,13,18) 118.034 -DE/DX = 0.0 ! ! A35 A(13,14,15) 121.4782 -DE/DX = 0.0 ! ! A36 A(13,14,25) 119.2947 -DE/DX = 0.0 ! ! A37 A(15,14,25) 119.2256 -DE/DX = 0.0 ! ! A38 A(14,15,16) 118.7857 -DE/DX = 0.0 ! ! A39 A(14,15,24) 121.248 -DE/DX = 0.0 ! ! A40 A(16,15,24) 119.9658 -DE/DX = 0.0 ! ! A41 A(15,16,17) 121.3967 -DE/DX = 0.0 ! ! A42 A(15,16,21) 119.2961 -DE/DX = 0.0 ! ! A43 A(17,16,21) 119.304 -DE/DX = 0.0 ! ! A44 A(16,17,18) 119.1144 -DE/DX = 0.0 ! ! A45 A(16,17,20) 119.8197 -DE/DX = 0.0 ! ! A46 A(18,17,20) 121.0637 -DE/DX = 0.0 ! ! A47 A(13,18,17) 121.1629 -DE/DX = 0.0 ! ! A48 A(13,18,19) 119.744 -DE/DX = 0.0 ! ! A49 A(17,18,19) 119.0844 -DE/DX = 0.0 ! ! A50 A(16,21,22) 118.2302 -DE/DX = 0.0 ! ! A51 A(16,21,23) 118.2128 -DE/DX = 0.0 ! ! A52 A(22,21,23) 123.557 -DE/DX = 0.0 ! ! D1 D(30,1,2,3) 179.7759 -DE/DX = 0.0 ! ! D2 D(31,1,2,3) -61.4707 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) 61.0179 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 179.4725 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.2642 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.5868 -DE/DX = 0.0 ! ! D7 D(2,3,4,29) -1.0587 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -1.1603 -DE/DX = 0.0 ! ! D9 D(8,3,4,29) 178.1942 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 179.5601 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.2012 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.3772 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -178.9817 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.1277 -DE/DX = 0.0 ! ! D15 D(3,4,5,28) 178.7747 -DE/DX = 0.0 ! ! D16 D(29,4,5,6) -179.213 -DE/DX = 0.0 ! ! D17 D(29,4,5,28) -0.5661 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 1.6323 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 177.9085 -DE/DX = 0.0 ! ! D20 D(28,5,6,7) -177.0017 -DE/DX = 0.0 ! ! D21 D(28,5,6,11) -0.7255 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -2.4452 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 178.1495 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -178.9037 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 1.691 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 32.2082 -DE/DX = 0.0 ! ! D27 D(5,6,11,27) -146.2478 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) -151.5719 -DE/DX = 0.0 ! ! D29 D(7,6,11,27) 29.9721 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 1.4714 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -179.158 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) -179.1203 -DE/DX = 0.0 ! ! D33 D(10,7,8,9) 0.2503 -DE/DX = 0.0 ! ! D34 D(6,11,12,13) 8.0775 -DE/DX = 0.0 ! ! D35 D(6,11,12,26) -172.8839 -DE/DX = 0.0 ! ! D36 D(27,11,12,13) -173.4834 -DE/DX = 0.0 ! ! D37 D(27,11,12,26) 5.5552 -DE/DX = 0.0 ! ! D38 D(11,12,13,14) -150.8016 -DE/DX = 0.0 ! ! D39 D(11,12,13,18) 33.6332 -DE/DX = 0.0 ! ! D40 D(26,12,13,14) 30.1434 -DE/DX = 0.0 ! ! D41 D(26,12,13,18) -145.4218 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -177.7352 -DE/DX = 0.0 ! ! D43 D(12,13,14,25) 2.7045 -DE/DX = 0.0 ! ! D44 D(18,13,14,15) -1.9416 -DE/DX = 0.0 ! ! D45 D(18,13,14,25) 178.4981 -DE/DX = 0.0 ! ! D46 D(12,13,18,17) 176.9614 -DE/DX = 0.0 ! ! D47 D(12,13,18,19) -1.9565 -DE/DX = 0.0 ! ! D48 D(14,13,18,17) 1.3693 -DE/DX = 0.0 ! ! D49 D(14,13,18,19) -177.5486 -DE/DX = 0.0 ! ! D50 D(13,14,15,16) 1.0759 -DE/DX = 0.0 ! ! D51 D(13,14,15,24) -179.1729 -DE/DX = 0.0 ! ! D52 D(25,14,15,16) -179.3635 -DE/DX = 0.0 ! ! D53 D(25,14,15,24) 0.3877 -DE/DX = 0.0 ! ! D54 D(14,15,16,17) 0.4068 -DE/DX = 0.0 ! ! D55 D(14,15,16,21) 179.7505 -DE/DX = 0.0 ! ! D56 D(24,15,16,17) -179.3477 -DE/DX = 0.0 ! ! D57 D(24,15,16,21) -0.004 -DE/DX = 0.0 ! ! D58 D(15,16,17,18) -0.9585 -DE/DX = 0.0 ! ! D59 D(15,16,17,20) 178.5087 -DE/DX = 0.0 ! ! D60 D(21,16,17,18) 179.6979 -DE/DX = 0.0 ! ! D61 D(21,16,17,20) -0.8349 -DE/DX = 0.0 ! ! D62 D(15,16,21,22) -0.4882 -DE/DX = 0.0 ! ! D63 D(15,16,21,23) 179.4807 -DE/DX = 0.0 ! ! D64 D(17,16,21,22) 178.8694 -DE/DX = 0.0 ! ! D65 D(17,16,21,23) -1.1618 -DE/DX = 0.0 ! ! D66 D(16,17,18,13) 0.0399 -DE/DX = 0.0 ! ! D67 D(16,17,18,19) 178.9648 -DE/DX = 0.0 ! ! D68 D(20,17,18,13) -179.4204 -DE/DX = 0.0 ! ! D69 D(20,17,18,19) -0.4955 -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 0.349437D+01 0.888181D+01 0.296265D+02 x 0.965460D+00 0.245395D+01 0.818551D+01 y 0.172795D+01 0.439200D+01 0.146501D+02 z -0.287971D+01 -0.731949D+01 -0.244152D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.294990D+03 0.437130D+02 0.486373D+02 aniso 0.250602D+03 0.371354D+02 0.413188D+02 xx 0.254265D+03 0.376782D+02 0.419226D+02 yx 0.368151D+02 0.545544D+01 0.607000D+01 yy 0.219604D+03 0.325420D+02 0.362078D+02 zx 0.353600D+02 0.523982D+01 0.583008D+01 zy -0.889744D+02 -0.131846D+02 -0.146699D+02 zz 0.411102D+03 0.609190D+02 0.677815D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00086646 0.00335226 -0.00960855 8 0.74720874 -1.33454097 -2.22933862 6 3.24907515 -1.77245382 -2.61376394 6 3.86539242 -3.11202083 -4.81236454 6 6.35631475 -3.63926253 -5.38313941 6 8.33316685 -2.85987869 -3.78795365 6 7.67037217 -1.58719342 -1.56694671 6 5.17382732 -1.01380928 -0.97866332 1 4.75819631 -0.00496570 0.74748695 1 9.14512442 -1.01032612 -0.26625337 6 11.00348283 -3.43855200 -4.25569127 6 12.31067609 -3.72448088 -6.42120992 6 11.57725799 -3.26762175 -9.05639131 6 12.71502023 -4.72138990 -10.96679407 6 12.17019220 -4.32317786 -13.49294616 6 10.48858432 -2.40930006 -14.13852528 6 9.36778402 -0.89215444 -12.30316208 6 9.91484475 -1.32805624 -9.78606192 1 9.06926032 -0.12954677 -8.36399662 1 8.10362314 0.61027453 -12.86143562 7 9.90672074 -1.96405695 -16.79780674 8 10.94741440 -3.30099021 -18.39029403 8 8.40109760 -0.27284845 -17.32539710 1 13.02955502 -5.46094076 -14.95361217 1 14.03812008 -6.19557824 -10.44992469 1 14.24569399 -4.37771126 -6.21153990 1 12.09570550 -3.72461423 -2.53912938 1 6.77597964 -4.70985168 -7.07403038 1 2.35205024 -3.73984089 -6.03892480 1 -2.04711403 0.13826536 -0.10067235 1 0.54897801 -1.02220447 1.69716710 1 0.81596458 1.90058552 0.02531532 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.349437D+01 0.888181D+01 0.296265D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.349437D+01 0.888181D+01 0.296265D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.294990D+03 0.437130D+02 0.486373D+02 aniso 0.250602D+03 0.371354D+02 0.413188D+02 xx 0.283163D+03 0.419604D+02 0.466872D+02 yx -0.524579D+02 -0.777347D+01 -0.864915D+01 yy 0.183031D+03 0.271224D+02 0.301777D+02 zx -0.606146D+02 -0.898216D+01 -0.999400D+01 zy 0.225586D+02 0.334283D+01 0.371940D+01 zz 0.418777D+03 0.620564D+02 0.690470D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C15H13N1O3\ESSELMAN\04- Apr-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C15H13O3N cis-Knoevenagel 1 Cs (chloroform)\\0,1\C,-0 .0008326399,-0.0040847981,0.0034397175\O,0.0000205825,-0.0014381847,1. 4306649939\C,1.1949843988,-0.0005251331,2.0786904028\C,1.1329337249,0. 0135710767,3.478128744\C,2.2915625096,0.0070889011,4.2291951967\C,3.55 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BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 7 hours 40 minutes 55.8 seconds. Elapsed time: 0 days 0 hours 29 minutes 0.6 seconds. File lengths (MBytes): RWF= 1016 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 4 09:31:01 2025.