Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/238228/Gau-107470.inp" -scrdir="/scratch/webmo-1704971/238228/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 107471. 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 3-Apr-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=64GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcfc) SCRF=(PCM,Solvent=W ater) freq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,26=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=2,72=1,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=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=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=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=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=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; ---------------------------------------------------- C15H14O4N(-1) (E) to (Z) intermediate E1cB (H2O) TS1 ---------------------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 N 7 B11 6 A10 5 D9 0 O 12 B12 7 A11 6 D10 0 O 12 B13 7 A12 6 D11 0 H 6 B14 7 A13 8 D12 0 H 5 B15 6 A14 7 D13 0 C 1 B16 2 A15 3 D14 0 C 17 B17 1 A16 2 D15 0 C 18 B18 17 A17 1 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 H 21 B21 20 A20 19 D19 0 H 20 B22 19 A21 18 D20 0 O 19 B23 18 A22 17 D21 0 C 24 B24 19 A23 18 D22 0 H 25 B25 24 A24 19 D23 0 H 25 B26 24 A25 19 D24 0 H 25 B27 24 A26 19 D25 0 H 18 B28 17 A27 1 D26 0 H 17 B29 1 A28 2 D27 0 H 3 B30 4 A29 5 D28 0 H 2 B31 1 A30 17 D29 0 O 2 B32 1 A31 17 D30 0 H 33 B33 2 A32 3 D31 0 Variables: B1 1.51844 B2 1.50246 B3 1.36982 B4 1.45883 B5 1.35567 B6 1.42858 B7 1.42588 B8 1.45541 B9 1.07866 B10 1.0813 B11 1.36716 B12 1.27776 B13 1.2777 B14 1.08108 B15 1.08489 B16 1.39769 B17 1.38647 B18 1.39789 B19 1.39539 B20 1.39378 B21 1.08509 B22 1.08081 B23 1.36575 B24 1.42736 B25 1.08737 B26 1.09291 B27 1.09294 B28 1.0835 B29 1.08269 B30 1.08746 B31 1.09911 B32 1.45508 B33 0.96714 A1 119.15533 A2 133.45742 A3 118.26379 A4 123.20102 A5 120.66826 A6 117.89034 A7 114.3873 A8 119.28523 A9 120.06137 A10 121.06956 A11 120.31807 A12 120.17916 A13 118.74448 A14 119.20674 A15 122.12844 A16 121.14583 A17 120.28743 A18 119.35871 A19 119.48533 A20 118.61711 A21 121.15248 A22 116.07972 A23 118.27004 A24 105.84986 A25 111.17919 A26 111.19931 A27 120.80992 A28 119.44887 A29 115.44654 A30 106.39408 A31 111.30346 A32 107.71809 D1 11.99997 D2 -179.91624 D3 179.77006 D4 -0.24326 D5 0.20303 D6 0.09704 D7 -179.74335 D8 -179.97299 D9 -179.69028 D10 179.70168 D11 -0.21992 D12 -179.84761 D13 179.83424 D14 -97.0125 D15 179.97116 D16 0.18712 D17 0.50735 D18 -0.24512 D19 179.559 D20 179.16547 D21 -179.99895 D22 179.90878 D23 -179.62653 D24 -60.83418 D25 61.587 D26 -179.90679 D27 0.25286 D28 0.54641 D29 143.26579 D30 27.37901 D31 -166.08488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5184 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.3977 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.3921 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5025 calculate D2E/DX2 analytically ! ! R5 R(2,32) 1.0991 calculate D2E/DX2 analytically ! ! R6 R(2,33) 1.4551 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3698 calculate D2E/DX2 analytically ! ! R8 R(3,31) 1.0875 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4588 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4554 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3557 calculate D2E/DX2 analytically ! ! R12 R(5,16) 1.0849 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4286 calculate D2E/DX2 analytically ! ! R14 R(6,15) 1.0811 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.4259 calculate D2E/DX2 analytically ! ! R16 R(7,12) 1.3672 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.3593 calculate D2E/DX2 analytically ! ! R18 R(8,11) 1.0813 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.0787 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.2778 calculate D2E/DX2 analytically ! ! R21 R(12,14) 1.2777 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3865 calculate D2E/DX2 analytically ! ! R23 R(17,30) 1.0827 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3979 calculate D2E/DX2 analytically ! ! R25 R(18,29) 1.0835 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.3954 calculate D2E/DX2 analytically ! ! R27 R(19,24) 1.3658 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.3938 calculate D2E/DX2 analytically ! ! R29 R(20,23) 1.0808 calculate D2E/DX2 analytically ! ! R30 R(21,22) 1.0851 calculate D2E/DX2 analytically ! ! R31 R(24,25) 1.4274 calculate D2E/DX2 analytically ! ! R32 R(25,26) 1.0874 calculate D2E/DX2 analytically ! ! R33 R(25,27) 1.0929 calculate D2E/DX2 analytically ! ! R34 R(25,28) 1.0929 calculate D2E/DX2 analytically ! ! R35 R(33,34) 0.9671 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 122.1284 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 119.956 calculate D2E/DX2 analytically ! ! A3 A(17,1,21) 117.9067 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.1553 calculate D2E/DX2 analytically ! ! A5 A(1,2,32) 106.3941 calculate D2E/DX2 analytically ! ! A6 A(1,2,33) 111.3035 calculate D2E/DX2 analytically ! ! A7 A(3,2,32) 106.1329 calculate D2E/DX2 analytically ! ! A8 A(3,2,33) 106.4141 calculate D2E/DX2 analytically ! ! A9 A(32,2,33) 106.7193 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 133.4574 calculate D2E/DX2 analytically ! ! A11 A(2,3,31) 111.0947 calculate D2E/DX2 analytically ! ! A12 A(4,3,31) 115.4465 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.2638 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 127.348 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 114.3873 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 123.201 calculate D2E/DX2 analytically ! ! A17 A(4,5,16) 117.5922 calculate D2E/DX2 analytically ! ! A18 A(6,5,16) 119.2067 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.6683 calculate D2E/DX2 analytically ! ! A20 A(5,6,15) 120.5872 calculate D2E/DX2 analytically ! ! A21 A(7,6,15) 118.7445 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 117.8903 calculate D2E/DX2 analytically ! ! A23 A(6,7,12) 121.0696 calculate D2E/DX2 analytically ! ! A24 A(8,7,12) 121.04 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 121.6128 calculate D2E/DX2 analytically ! ! A26 A(7,8,11) 118.3257 calculate D2E/DX2 analytically ! ! A27 A(9,8,11) 120.0614 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 122.2398 calculate D2E/DX2 analytically ! ! A29 A(4,9,10) 119.2852 calculate D2E/DX2 analytically ! ! A30 A(8,9,10) 118.4747 calculate D2E/DX2 analytically ! ! A31 A(7,12,13) 120.3181 calculate D2E/DX2 analytically ! ! A32 A(7,12,14) 120.1792 calculate D2E/DX2 analytically ! ! A33 A(13,12,14) 119.5027 calculate D2E/DX2 analytically ! ! A34 A(1,17,18) 121.1458 calculate D2E/DX2 analytically ! ! A35 A(1,17,30) 119.4489 calculate D2E/DX2 analytically ! ! A36 A(18,17,30) 119.4047 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 120.2874 calculate D2E/DX2 analytically ! ! A38 A(17,18,29) 120.8099 calculate D2E/DX2 analytically ! ! A39 A(19,18,29) 118.9026 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 119.3587 calculate D2E/DX2 analytically ! ! A41 A(18,19,24) 116.0797 calculate D2E/DX2 analytically ! ! A42 A(20,19,24) 124.5594 calculate D2E/DX2 analytically ! ! A43 A(19,20,21) 119.4853 calculate D2E/DX2 analytically ! ! A44 A(19,20,23) 121.1525 calculate D2E/DX2 analytically ! ! A45 A(21,20,23) 119.3596 calculate D2E/DX2 analytically ! ! A46 A(1,21,20) 121.8021 calculate D2E/DX2 analytically ! ! A47 A(1,21,22) 119.5802 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 118.6171 calculate D2E/DX2 analytically ! ! A49 A(19,24,25) 118.27 calculate D2E/DX2 analytically ! ! A50 A(24,25,26) 105.8499 calculate D2E/DX2 analytically ! ! A51 A(24,25,27) 111.1792 calculate D2E/DX2 analytically ! ! A52 A(24,25,28) 111.1993 calculate D2E/DX2 analytically ! ! A53 A(26,25,27) 109.4726 calculate D2E/DX2 analytically ! ! A54 A(26,25,28) 109.4587 calculate D2E/DX2 analytically ! ! A55 A(27,25,28) 109.5998 calculate D2E/DX2 analytically ! ! A56 A(2,33,34) 107.7181 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) -97.0125 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,32) 143.2658 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,33) 27.379 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,3) 84.0957 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,32) -35.626 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,33) -151.5128 calculate D2E/DX2 analytically ! ! D7 D(2,1,17,18) 179.9712 calculate D2E/DX2 analytically ! ! D8 D(2,1,17,30) 0.2529 calculate D2E/DX2 analytically ! ! D9 D(21,1,17,18) -1.1153 calculate D2E/DX2 analytically ! ! D10 D(21,1,17,30) 179.1664 calculate D2E/DX2 analytically ! ! D11 D(2,1,21,20) -179.6722 calculate D2E/DX2 analytically ! ! D12 D(2,1,21,22) 0.0415 calculate D2E/DX2 analytically ! ! D13 D(17,1,21,20) 1.3898 calculate D2E/DX2 analytically ! ! D14 D(17,1,21,22) -178.8966 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 12.0 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,31) -168.4478 calculate D2E/DX2 analytically ! ! D17 D(32,2,3,4) 131.8548 calculate D2E/DX2 analytically ! ! D18 D(32,2,3,31) -48.593 calculate D2E/DX2 analytically ! ! D19 D(33,2,3,4) -114.7288 calculate D2E/DX2 analytically ! ! D20 D(33,2,3,31) 64.8234 calculate D2E/DX2 analytically ! ! D21 D(1,2,33,34) 62.6152 calculate D2E/DX2 analytically ! ! D22 D(3,2,33,34) -166.0849 calculate D2E/DX2 analytically ! ! D23 D(32,2,33,34) -53.0715 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) -179.9162 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,9) -0.2908 calculate D2E/DX2 analytically ! ! D26 D(31,3,4,5) 0.5464 calculate D2E/DX2 analytically ! ! D27 D(31,3,4,9) -179.8282 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 179.7701 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,16) -0.3063 calculate D2E/DX2 analytically ! ! D30 D(9,4,5,6) 0.097 calculate D2E/DX2 analytically ! ! D31 D(9,4,5,16) -179.9793 calculate D2E/DX2 analytically ! ! D32 D(3,4,9,8) -179.5506 calculate D2E/DX2 analytically ! ! D33 D(3,4,9,10) 0.6189 calculate D2E/DX2 analytically ! ! D34 D(5,4,9,8) 0.0871 calculate D2E/DX2 analytically ! ! D35 D(5,4,9,10) -179.7434 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,7) -0.2433 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,15) 179.8083 calculate D2E/DX2 analytically ! ! D38 D(16,5,6,7) 179.8342 calculate D2E/DX2 analytically ! ! D39 D(16,5,6,15) -0.1142 calculate D2E/DX2 analytically ! ! D40 D(5,6,7,8) 0.203 calculate D2E/DX2 analytically ! ! D41 D(5,6,7,12) -179.6903 calculate D2E/DX2 analytically ! ! D42 D(15,6,7,8) -179.8476 calculate D2E/DX2 analytically ! ! D43 D(15,6,7,12) 0.2591 calculate D2E/DX2 analytically ! ! D44 D(6,7,8,9) -0.0229 calculate D2E/DX2 analytically ! ! D45 D(6,7,8,11) 179.8313 calculate D2E/DX2 analytically ! ! D46 D(12,7,8,9) 179.8705 calculate D2E/DX2 analytically ! ! D47 D(12,7,8,11) -0.2754 calculate D2E/DX2 analytically ! ! D48 D(6,7,12,13) 179.7017 calculate D2E/DX2 analytically ! ! D49 D(6,7,12,14) -0.2199 calculate D2E/DX2 analytically ! ! D50 D(8,7,12,13) -0.1883 calculate D2E/DX2 analytically ! ! D51 D(8,7,12,14) 179.8901 calculate D2E/DX2 analytically ! ! D52 D(7,8,9,4) -0.1213 calculate D2E/DX2 analytically ! ! D53 D(7,8,9,10) 179.7105 calculate D2E/DX2 analytically ! ! D54 D(11,8,9,4) -179.973 calculate D2E/DX2 analytically ! ! D55 D(11,8,9,10) -0.1412 calculate D2E/DX2 analytically ! ! D56 D(1,17,18,19) 0.1871 calculate D2E/DX2 analytically ! ! D57 D(1,17,18,29) -179.9068 calculate D2E/DX2 analytically ! ! D58 D(30,17,18,19) 179.9055 calculate D2E/DX2 analytically ! ! D59 D(30,17,18,29) -0.1884 calculate D2E/DX2 analytically ! ! D60 D(17,18,19,20) 0.5074 calculate D2E/DX2 analytically ! ! D61 D(17,18,19,24) -179.999 calculate D2E/DX2 analytically ! ! D62 D(29,18,19,20) -179.4005 calculate D2E/DX2 analytically ! ! D63 D(29,18,19,24) 0.0932 calculate D2E/DX2 analytically ! ! D64 D(18,19,20,21) -0.2451 calculate D2E/DX2 analytically ! ! D65 D(18,19,20,23) 179.1655 calculate D2E/DX2 analytically ! ! D66 D(24,19,20,21) -179.6929 calculate D2E/DX2 analytically ! ! D67 D(24,19,20,23) -0.2823 calculate D2E/DX2 analytically ! ! D68 D(18,19,24,25) 179.9088 calculate D2E/DX2 analytically ! ! D69 D(20,19,24,25) -0.6271 calculate D2E/DX2 analytically ! ! D70 D(19,20,21,1) -0.7247 calculate D2E/DX2 analytically ! ! D71 D(19,20,21,22) 179.559 calculate D2E/DX2 analytically ! ! D72 D(23,20,21,1) 179.854 calculate D2E/DX2 analytically ! ! D73 D(23,20,21,22) 0.1377 calculate D2E/DX2 analytically ! ! D74 D(19,24,25,26) -179.6265 calculate D2E/DX2 analytically ! ! D75 D(19,24,25,27) -60.8342 calculate D2E/DX2 analytically ! ! D76 D(19,24,25,28) 61.587 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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= 177 maximum allowed number of steps= 204. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.518442 3 6 0 1.312105 0.000000 2.250411 4 6 0 2.608751 0.206733 1.860045 5 6 0 3.656214 0.125405 2.872166 6 6 0 4.970892 0.307938 2.596221 7 6 0 5.403441 0.591078 1.264467 8 6 0 4.410365 0.678491 0.245013 9 6 0 3.090896 0.499694 0.518433 10 1 0 2.382309 0.581762 -0.290685 11 1 0 4.729693 0.895248 -0.765064 12 7 0 6.727701 0.770394 0.975848 13 8 0 7.099200 1.017427 -0.221496 14 8 0 7.603621 0.690502 1.902618 15 1 0 5.712038 0.241048 3.380416 16 1 0 3.354335 -0.091149 3.891458 17 6 0 -0.144506 1.174788 -0.743316 18 6 0 -0.141010 1.151262 -2.129586 19 6 0 0.004512 -0.059017 -2.813792 20 6 0 0.135430 -1.243679 -2.088148 21 6 0 0.124068 -1.199704 -0.695108 22 1 0 0.219600 -2.130102 -0.144976 23 1 0 0.236161 -2.196948 -2.587424 24 8 0 -0.003965 0.017355 -4.177381 25 6 0 0.143348 -1.190787 -4.923073 26 1 0 0.115340 -0.898802 -5.970128 27 1 0 1.098543 -1.675200 -4.705353 28 1 0 -0.675221 -1.884946 -4.716647 29 1 0 -0.251943 2.065487 -2.700420 30 1 0 -0.256624 2.120352 -0.227992 31 1 0 1.169634 -0.203181 3.309176 32 1 0 -0.522769 -0.915705 1.828657 33 8 0 -0.765732 1.118679 2.047083 34 1 0 -1.682615 1.009949 1.759222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518442 0.000000 3 C 2.604989 1.502464 0.000000 4 C 3.210621 2.639131 1.369823 0.000000 5 C 4.651125 3.900794 2.428405 1.458829 0.000000 6 C 5.616489 5.095704 3.687971 2.476269 1.355670 7 C 5.580808 5.441603 4.249763 2.883179 2.419576 8 C 4.468971 4.640398 3.752491 2.465096 2.788653 9 C 3.173658 3.286845 2.532497 1.455408 2.449436 10 H 2.469482 3.047422 2.817969 2.194894 3.440163 11 H 4.874094 5.327839 4.644833 3.444364 3.869685 12 N 6.841619 6.793370 5.616645 4.250326 3.666888 13 O 7.175156 7.379782 6.374633 5.015393 4.713873 14 O 7.868405 7.644569 6.338842 5.018423 4.103825 15 H 6.641739 6.012689 4.549113 3.455879 2.120874 16 H 5.138415 4.109875 2.621459 2.184323 1.084888 17 C 1.397686 2.552755 3.530474 3.910887 5.349616 18 C 2.424959 3.827976 4.756188 4.936646 6.363083 19 C 2.814414 4.332639 5.230625 5.356998 6.760108 20 C 2.434223 3.817404 4.664161 4.879471 6.234984 21 C 1.392070 2.520811 3.395115 3.831516 5.192053 22 H 2.146293 2.711553 3.386559 3.897300 5.099095 23 H 3.402516 4.662670 5.421152 5.584518 6.848154 24 O 4.177419 5.695851 6.561162 6.581235 7.943847 25 C 5.067068 6.552225 7.364974 7.351324 8.650916 26 H 6.038508 7.543198 8.355678 8.291617 9.579821 27 H 5.114043 6.538251 7.157832 6.994773 8.197723 28 H 5.124031 6.548685 7.486146 7.642804 8.966210 29 H 3.409103 4.704096 5.587774 5.695294 7.077523 30 H 2.147959 2.758946 3.619294 4.028921 5.375974 31 H 3.515675 2.148500 1.087457 2.083044 2.545982 32 H 2.110874 1.099108 2.093599 3.326751 4.431334 33 O 2.455267 1.455077 2.368584 3.500537 4.606621 34 H 2.635537 1.977161 3.198376 4.367052 5.524867 6 7 8 9 10 6 C 0.000000 7 C 1.428578 0.000000 8 C 2.445338 1.425877 0.000000 9 C 2.808622 2.431621 1.359311 0.000000 10 H 3.887154 3.397914 2.099843 1.078658 0.000000 11 H 3.420723 2.159966 1.081300 2.118840 2.415269 12 N 2.434308 1.367158 2.431586 3.675440 4.530135 13 O 3.601749 2.294659 2.749971 4.108776 4.737473 14 O 2.749309 2.293014 3.597871 4.724093 5.664318 15 H 1.081080 2.166794 3.422932 3.889503 4.967914 16 H 2.109541 3.400786 3.873514 3.434500 4.346028 17 C 6.170189 5.928880 4.687212 3.537738 2.634644 18 C 7.012559 6.524901 5.155313 4.228684 3.173803 19 C 7.353082 6.797297 5.414032 4.576205 3.525703 20 C 6.908872 6.508325 5.235785 4.309106 3.407576 21 C 6.049589 5.909196 4.773236 3.628044 2.904622 22 H 6.002747 6.021923 5.059921 3.949719 3.471706 23 H 7.454013 7.022174 5.806447 5.006770 4.195497 24 O 8.409240 7.693042 6.283389 5.644598 4.595570 25 C 9.060416 8.314401 6.957784 6.415276 5.441865 26 H 9.920431 9.084223 7.717712 7.274005 6.291844 27 H 8.499465 7.701098 6.404229 5.998965 5.121643 28 H 9.495544 8.880007 7.553308 6.875769 5.917962 29 H 7.643389 7.062406 5.686515 4.897683 3.866206 30 H 6.211920 6.049995 4.907493 3.793359 3.055349 31 H 3.901168 4.768312 4.546293 3.460279 3.878880 32 H 5.680385 6.140738 5.420813 4.096172 3.895317 33 O 5.819597 6.240957 5.498473 4.194460 3.957726 34 H 6.742592 7.115646 6.287059 4.958460 4.572644 11 12 13 14 15 11 H 0.000000 12 N 2.652998 0.000000 13 O 2.434123 1.277759 0.000000 14 O 3.926565 1.277701 2.207528 0.000000 15 H 4.310219 2.663405 3.937099 2.442126 0.000000 16 H 4.954572 4.541216 5.671802 4.756353 2.435217 17 C 4.882257 7.095512 7.264181 8.201766 7.223306 18 C 5.064703 7.547713 7.488616 8.743585 8.089919 19 C 5.237866 7.762124 7.629766 8.975118 8.428174 20 C 5.237634 7.543381 7.555864 8.685686 7.950357 21 C 5.060187 7.090934 7.334333 8.140317 7.064777 22 H 5.466095 7.212802 7.565824 8.165305 6.943891 23 H 5.751044 7.977601 7.939215 9.098204 8.458379 24 O 5.901027 8.511061 8.191711 9.761909 9.478556 25 C 6.532621 9.055231 8.681297 10.285183 10.099921 26 H 7.183562 9.734276 9.246243 10.980909 10.956960 27 H 5.942923 8.363277 7.960095 9.569632 9.504526 28 H 7.249660 9.708686 9.437784 10.908107 10.529927 29 H 5.470993 7.994226 7.828333 9.208063 8.710582 30 H 5.162624 7.214736 7.438053 8.268459 7.223387 31 H 5.520870 6.106094 7.008230 6.646297 4.564631 32 H 6.131501 7.492632 8.126164 8.283935 6.528312 33 O 6.177199 7.577624 8.186199 8.381543 6.671546 34 H 6.892233 8.450117 9.002421 9.292835 7.609230 16 17 18 19 20 16 H 0.000000 17 C 5.943535 0.000000 18 C 7.072057 1.386474 0.000000 19 C 7.495513 2.414819 1.397888 0.000000 20 C 6.888059 2.781352 2.411199 1.395393 0.000000 21 C 5.718400 2.390119 2.766773 2.409208 1.393781 22 H 5.502425 3.378295 3.851761 3.385001 2.137463 23 H 7.492216 3.861897 3.400351 2.162326 1.080807 24 O 8.740487 3.626597 2.344780 1.365752 2.444285 25 C 9.445401 4.811359 3.656450 2.397759 2.835430 26 H 10.411257 5.629108 4.360991 3.268024 3.897321 27 H 9.027900 5.036401 4.019944 2.717895 2.821978 28 H 9.672357 5.042914 4.024527 2.723400 2.824426 29 H 7.817236 2.152939 1.083497 2.142928 3.387554 30 H 5.907591 1.082691 2.137419 3.391784 3.864012 31 H 2.263741 4.477550 5.756078 6.234503 5.593150 32 H 4.468442 3.335909 4.481716 4.750187 3.985242 33 O 4.673366 2.859265 4.223257 5.060469 4.846954 34 H 5.579401 2.942049 4.185612 4.990145 4.815225 21 22 23 24 25 21 C 0.000000 22 H 1.085086 0.000000 23 H 2.141943 2.443419 0.000000 24 O 3.691050 4.574040 2.736560 0.000000 25 C 4.228019 4.870148 2.544844 1.427363 0.000000 26 H 5.283603 5.954777 3.625255 2.016810 1.087366 27 H 4.154246 4.666532 2.345538 2.087826 1.092911 28 H 4.157065 4.664867 2.336996 2.088095 1.092942 29 H 3.850213 4.935141 4.291780 2.537273 3.962293 30 H 3.374299 4.277854 4.944576 4.481529 5.759115 31 H 4.256825 4.067770 6.294154 7.581194 8.354553 32 H 2.620772 2.433330 4.660400 6.100185 6.790084 33 O 3.699493 4.041110 5.785830 6.366879 7.398860 34 H 3.764360 4.135735 5.732296 6.248709 7.268456 26 27 28 29 30 26 H 0.000000 27 H 1.780207 0.000000 28 H 1.780079 1.786157 0.000000 29 H 4.428645 4.453797 4.455362 0.000000 30 H 6.498136 6.024072 6.030394 2.473041 0.000000 31 H 9.364877 8.148900 8.405097 6.578981 4.465935 32 H 7.824866 6.774863 6.618434 5.428941 3.676722 33 O 8.313976 7.541662 7.401215 4.868183 2.537421 34 H 8.162036 7.532304 7.164645 4.800979 2.686163 31 32 33 34 31 H 0.000000 32 H 2.358783 0.000000 33 O 2.661923 2.060451 0.000000 34 H 3.465453 2.249046 0.967141 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.909901 1.282751 -0.078091 2 6 0 1.088336 2.547459 -0.254760 3 6 0 -0.400549 2.435663 -0.422452 4 6 0 -1.293366 1.410574 -0.253672 5 6 0 -2.703947 1.672515 -0.517928 6 6 0 -3.670875 0.731291 -0.387583 7 6 0 -3.343534 -0.597956 0.020811 8 6 0 -1.974993 -0.895526 0.288531 9 6 0 -1.003143 0.046464 0.162484 10 1 0 0.015267 -0.232677 0.382539 11 1 0 -1.719672 -1.898769 0.600820 12 7 0 -4.311212 -1.555207 0.148840 13 8 0 -4.001545 -2.741206 0.509646 14 8 0 -5.532902 -1.269943 -0.093272 15 1 0 -4.704685 0.972726 -0.591742 16 1 0 -2.978810 2.673851 -0.832186 17 6 0 2.295737 0.816965 1.181949 18 6 0 3.045615 -0.341058 1.319701 19 6 0 3.435434 -1.067043 0.190508 20 6 0 3.071626 -0.609126 -1.076409 21 6 0 2.322257 0.560147 -1.194184 22 1 0 2.053298 0.907325 -2.186424 23 1 0 3.368788 -1.140295 -1.969549 24 8 0 4.171388 -2.193311 0.425394 25 6 0 4.592735 -2.971358 -0.694639 26 1 0 5.148604 -3.809690 -0.281634 27 1 0 3.735724 -3.345684 -1.260207 28 1 0 5.243602 -2.392987 -1.355231 29 1 0 3.340485 -0.698027 2.299288 30 1 0 2.000273 1.367277 2.066301 31 1 0 -0.831096 3.383068 -0.738073 32 1 0 1.462457 3.035702 -1.165633 33 8 0 1.309916 3.479132 0.840747 34 1 0 2.241986 3.736679 0.824134 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4832308 0.1771524 0.1388756 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1437.4754675984 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 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= 34. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.14D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 7.93D-07 NBFU= 622 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= 21242763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 536. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2567 2357. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 536. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1664 1334. Error on total polarization charges = 0.02396 SCF Done: E(RB3LYP) = -935.970040052 A.U. after 17 cycles NFock= 17 Conv=0.40D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 622 NBasis= 624 NAE= 72 NBE= 72 NFC= 0 NFV= 0 NROrb= 622 NOA= 72 NOB= 72 NVA= 550 NVB= 550 **** Warning!!: The largest alpha MO coefficient is 0.20189347D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 35 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 99 vectors produced by pass 0 Test12= 3.96D-14 1.00D-09 XBig12= 2.75D-01 1.96D-01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.96D-14 1.00D-09 XBig12= 5.66D-02 8.73D-02. 99 vectors produced by pass 2 Test12= 3.96D-14 1.00D-09 XBig12= 1.08D-03 5.24D-03. 99 vectors produced by pass 3 Test12= 3.96D-14 1.00D-09 XBig12= 5.74D-06 4.12D-04. 99 vectors produced by pass 4 Test12= 3.96D-14 1.00D-09 XBig12= 2.34D-08 1.20D-05. 99 vectors produced by pass 5 Test12= 3.96D-14 1.00D-09 XBig12= 5.40D-11 7.35D-07. 50 vectors produced by pass 6 Test12= 3.96D-14 1.00D-09 XBig12= 7.55D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 644 with 105 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) (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) (A) (A) (A) (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 -- -19.16023 -19.12535 -19.10137 -19.10119 -14.48947 Alpha occ. eigenvalues -- -10.23786 -10.23014 -10.22099 -10.19130 -10.18164 Alpha occ. eigenvalues -- -10.17791 -10.17660 -10.17614 -10.17537 -10.17379 Alpha occ. eigenvalues -- -10.17092 -10.16961 -10.16372 -10.16120 -10.15496 Alpha occ. eigenvalues -- -1.15220 -1.07196 -1.02079 -0.97745 -0.86433 Alpha occ. eigenvalues -- -0.85905 -0.80383 -0.77598 -0.75589 -0.74717 Alpha occ. eigenvalues -- -0.73935 -0.70724 -0.67260 -0.62043 -0.61095 Alpha occ. eigenvalues -- -0.59667 -0.58310 -0.55594 -0.54071 -0.52145 Alpha occ. eigenvalues -- -0.51752 -0.49648 -0.48531 -0.48212 -0.47624 Alpha occ. eigenvalues -- -0.47270 -0.45515 -0.45247 -0.44590 -0.43044 Alpha occ. eigenvalues -- -0.42676 -0.42064 -0.41914 -0.40219 -0.39363 Alpha occ. eigenvalues -- -0.38199 -0.36888 -0.36585 -0.36135 -0.34465 Alpha occ. eigenvalues -- -0.33535 -0.33429 -0.31358 -0.29072 -0.28528 Alpha occ. eigenvalues -- -0.27654 -0.27596 -0.26463 -0.25814 -0.25067 Alpha occ. eigenvalues -- -0.22694 -0.16588 Alpha virt. eigenvalues -- -0.06187 -0.02336 -0.00923 -0.00104 0.00024 Alpha virt. eigenvalues -- 0.01067 0.01379 0.01870 0.02845 0.03013 Alpha virt. eigenvalues -- 0.03296 0.03820 0.04413 0.04791 0.05162 Alpha virt. eigenvalues -- 0.05520 0.06045 0.06404 0.07015 0.07391 Alpha virt. eigenvalues -- 0.07957 0.08306 0.09042 0.09499 0.09580 Alpha virt. eigenvalues -- 0.10203 0.10613 0.11251 0.11575 0.12212 Alpha virt. eigenvalues -- 0.12572 0.12685 0.12883 0.13614 0.14106 Alpha virt. eigenvalues -- 0.14381 0.14611 0.14692 0.14905 0.15299 Alpha virt. eigenvalues -- 0.15777 0.16064 0.16475 0.16835 0.17174 Alpha virt. eigenvalues -- 0.17701 0.17793 0.18065 0.18500 0.18659 Alpha virt. eigenvalues -- 0.18897 0.19588 0.19841 0.20027 0.20453 Alpha virt. eigenvalues -- 0.20772 0.20793 0.20967 0.21376 0.21533 Alpha virt. eigenvalues -- 0.21752 0.21981 0.22345 0.22590 0.23038 Alpha virt. eigenvalues -- 0.23066 0.23374 0.23658 0.24159 0.24234 Alpha virt. eigenvalues -- 0.24828 0.24971 0.25446 0.25776 0.25996 Alpha virt. eigenvalues -- 0.26394 0.26533 0.26867 0.27520 0.27718 Alpha virt. eigenvalues -- 0.28049 0.28120 0.28743 0.28951 0.29693 Alpha virt. eigenvalues -- 0.30287 0.30558 0.30807 0.31075 0.31434 Alpha virt. eigenvalues -- 0.31853 0.32655 0.32678 0.33093 0.33700 Alpha virt. eigenvalues -- 0.34205 0.34449 0.34734 0.35749 0.35993 Alpha virt. eigenvalues -- 0.36290 0.36853 0.38383 0.38638 0.38997 Alpha virt. eigenvalues -- 0.39643 0.40374 0.40704 0.41357 0.42123 Alpha virt. eigenvalues -- 0.42632 0.43184 0.44201 0.44843 0.44908 Alpha virt. eigenvalues -- 0.45984 0.47828 0.49203 0.49325 0.50644 Alpha virt. eigenvalues -- 0.51266 0.51582 0.52291 0.53133 0.53525 Alpha virt. eigenvalues -- 0.53786 0.53814 0.54773 0.54870 0.55307 Alpha virt. eigenvalues -- 0.55948 0.56632 0.57247 0.57308 0.57786 Alpha virt. eigenvalues -- 0.58378 0.59136 0.59977 0.60204 0.61039 Alpha virt. eigenvalues -- 0.61941 0.62119 0.62402 0.62806 0.63425 Alpha virt. eigenvalues -- 0.63630 0.64747 0.64900 0.65325 0.65657 Alpha virt. eigenvalues -- 0.66234 0.66869 0.67346 0.67812 0.68134 Alpha virt. eigenvalues -- 0.69120 0.69204 0.69339 0.70345 0.70514 Alpha virt. eigenvalues -- 0.70816 0.71574 0.71626 0.72831 0.72997 Alpha virt. eigenvalues -- 0.73516 0.74254 0.75207 0.75824 0.76580 Alpha virt. eigenvalues -- 0.76845 0.77041 0.78221 0.78461 0.79715 Alpha virt. eigenvalues -- 0.80493 0.81242 0.81834 0.82662 0.82951 Alpha virt. eigenvalues -- 0.83270 0.83837 0.83860 0.84274 0.85151 Alpha virt. eigenvalues -- 0.85767 0.86174 0.86495 0.87004 0.87609 Alpha virt. eigenvalues -- 0.88155 0.88670 0.88900 0.89764 0.90345 Alpha virt. eigenvalues -- 0.91146 0.92002 0.93438 0.93918 0.95317 Alpha virt. eigenvalues -- 0.97177 0.98507 0.98903 0.99323 1.00077 Alpha virt. eigenvalues -- 1.01254 1.03305 1.03871 1.04481 1.05883 Alpha virt. eigenvalues -- 1.06469 1.06918 1.07594 1.08661 1.09337 Alpha virt. eigenvalues -- 1.09934 1.11209 1.12066 1.12247 1.12897 Alpha virt. eigenvalues -- 1.13204 1.14682 1.15269 1.16305 1.17956 Alpha virt. eigenvalues -- 1.18110 1.18809 1.19132 1.19549 1.19943 Alpha virt. eigenvalues -- 1.20479 1.20860 1.21056 1.22042 1.23102 Alpha virt. eigenvalues -- 1.23787 1.24191 1.25309 1.25819 1.26599 Alpha virt. eigenvalues -- 1.28473 1.30190 1.30571 1.31109 1.31758 Alpha virt. eigenvalues -- 1.32493 1.33036 1.34164 1.34453 1.35155 Alpha virt. eigenvalues -- 1.36003 1.36874 1.37240 1.38607 1.38894 Alpha virt. eigenvalues -- 1.39389 1.39661 1.40251 1.41306 1.42387 Alpha virt. eigenvalues -- 1.43000 1.44412 1.46024 1.47388 1.48296 Alpha virt. eigenvalues -- 1.50307 1.52844 1.53897 1.55021 1.55335 Alpha virt. eigenvalues -- 1.55812 1.56312 1.58526 1.59407 1.60448 Alpha virt. eigenvalues -- 1.61682 1.62633 1.63387 1.64803 1.65432 Alpha virt. eigenvalues -- 1.66377 1.67527 1.68317 1.69467 1.70548 Alpha virt. eigenvalues -- 1.71429 1.73233 1.73846 1.75265 1.76923 Alpha virt. eigenvalues -- 1.78145 1.79104 1.79666 1.79743 1.80375 Alpha virt. eigenvalues -- 1.81691 1.83301 1.83875 1.85418 1.87699 Alpha virt. eigenvalues -- 1.88332 1.88563 1.88928 1.90364 1.92891 Alpha virt. eigenvalues -- 1.93211 1.94233 1.96098 1.97603 1.98789 Alpha virt. eigenvalues -- 1.99457 2.01374 2.02846 2.04994 2.07908 Alpha virt. eigenvalues -- 2.09685 2.13490 2.14138 2.16384 2.17583 Alpha virt. eigenvalues -- 2.19922 2.20364 2.21183 2.23761 2.25274 Alpha virt. eigenvalues -- 2.25887 2.27515 2.28736 2.30796 2.33256 Alpha virt. eigenvalues -- 2.34967 2.36425 2.37093 2.38467 2.39663 Alpha virt. eigenvalues -- 2.40353 2.41167 2.47319 2.49475 2.51319 Alpha virt. eigenvalues -- 2.53550 2.54816 2.56152 2.59105 2.61148 Alpha virt. eigenvalues -- 2.62950 2.63950 2.64179 2.65276 2.66587 Alpha virt. eigenvalues -- 2.67707 2.69120 2.69719 2.72054 2.75128 Alpha virt. eigenvalues -- 2.77343 2.78661 2.79141 2.79827 2.81006 Alpha virt. eigenvalues -- 2.82763 2.84189 2.84666 2.85620 2.86667 Alpha virt. eigenvalues -- 2.87348 2.87695 2.88642 2.89877 2.90220 Alpha virt. eigenvalues -- 2.91117 2.93387 2.95198 2.97415 2.99353 Alpha virt. eigenvalues -- 3.02611 3.02830 3.03808 3.06180 3.07233 Alpha virt. eigenvalues -- 3.08169 3.10436 3.11651 3.12001 3.13563 Alpha virt. eigenvalues -- 3.14670 3.14852 3.16180 3.17042 3.18579 Alpha virt. eigenvalues -- 3.19210 3.20522 3.22522 3.23056 3.26105 Alpha virt. eigenvalues -- 3.27415 3.28171 3.29108 3.29864 3.31692 Alpha virt. eigenvalues -- 3.32228 3.32879 3.34413 3.36246 3.36901 Alpha virt. eigenvalues -- 3.38166 3.38414 3.39047 3.39384 3.39895 Alpha virt. eigenvalues -- 3.41426 3.43091 3.44816 3.46806 3.47821 Alpha virt. eigenvalues -- 3.49266 3.50849 3.51299 3.52422 3.53048 Alpha virt. eigenvalues -- 3.53354 3.53575 3.55832 3.57660 3.58634 Alpha virt. eigenvalues -- 3.59168 3.60034 3.60689 3.61211 3.61644 Alpha virt. eigenvalues -- 3.62435 3.63344 3.63485 3.64302 3.65622 Alpha virt. eigenvalues -- 3.67083 3.68207 3.68343 3.69908 3.72349 Alpha virt. eigenvalues -- 3.72519 3.73664 3.75137 3.75962 3.77324 Alpha virt. eigenvalues -- 3.77458 3.78336 3.79447 3.80390 3.81868 Alpha virt. eigenvalues -- 3.82785 3.84086 3.85264 3.85879 3.87027 Alpha virt. eigenvalues -- 3.89518 3.90945 3.93705 3.94488 3.96148 Alpha virt. eigenvalues -- 3.96274 3.97248 3.98884 4.00108 4.02054 Alpha virt. eigenvalues -- 4.03181 4.06184 4.08889 4.11379 4.11780 Alpha virt. eigenvalues -- 4.12889 4.13638 4.15935 4.17728 4.20642 Alpha virt. eigenvalues -- 4.21347 4.25949 4.31435 4.37960 4.41864 Alpha virt. eigenvalues -- 4.44817 4.50132 4.55483 4.59173 4.69304 Alpha virt. eigenvalues -- 4.70925 4.75072 4.78619 4.82970 4.88658 Alpha virt. eigenvalues -- 4.91885 4.92526 5.04395 5.04514 5.04859 Alpha virt. eigenvalues -- 5.05525 5.09954 5.11522 5.17051 5.24898 Alpha virt. eigenvalues -- 5.26490 5.27354 5.45199 5.50115 5.53402 Alpha virt. eigenvalues -- 5.62633 5.79562 5.89035 6.04334 6.25478 Alpha virt. eigenvalues -- 6.77871 6.79248 6.85784 6.89421 6.92232 Alpha virt. eigenvalues -- 6.96021 6.98196 7.00015 7.01387 7.03316 Alpha virt. eigenvalues -- 7.07994 7.08359 7.08571 7.18899 7.19589 Alpha virt. eigenvalues -- 7.32391 7.34841 7.36932 7.44739 7.51939 Alpha virt. eigenvalues -- 23.74350 23.75991 23.93015 23.96633 23.99660 Alpha virt. eigenvalues -- 24.03709 24.06645 24.07664 24.10497 24.11921 Alpha virt. eigenvalues -- 24.13613 24.16332 24.16769 24.22711 24.29545 Alpha virt. eigenvalues -- 35.59978 49.99230 50.00484 50.04849 50.09757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 11.156060 -3.406455 -0.103939 0.911480 -0.707629 0.169682 2 C -3.406455 17.622151 -2.435402 -2.768084 0.940790 -0.924583 3 C -0.103939 -2.435402 8.188180 0.103699 0.180802 -0.144747 4 C 0.911480 -2.768084 0.103699 9.641361 -0.832683 -0.362708 5 C -0.707629 0.940790 0.180802 -0.832683 10.912198 -1.595853 6 C 0.169682 -0.924583 -0.144747 -0.362708 -1.595853 9.432235 7 C 0.012135 -0.039002 -0.537068 -1.099374 -1.002632 0.694398 8 C -0.196911 0.779187 -0.438009 -0.563065 0.119375 -1.996742 9 C 0.212411 -0.381136 -0.164351 0.431270 -2.247984 0.474494 10 H 0.003890 -0.028684 -0.004718 -0.136675 -0.018129 0.001662 11 H -0.002454 -0.000406 -0.000380 0.056197 0.000163 -0.007610 12 N 0.002690 -0.001338 0.003890 -0.004704 0.061927 -0.123084 13 O -0.001476 0.000948 0.005675 0.030397 0.020800 0.047657 14 O -0.000204 -0.000163 0.001956 0.019568 0.102801 0.167354 15 H -0.000316 0.000869 0.002462 0.007022 0.024544 0.425976 16 H 0.001294 0.000114 -0.005393 -0.063009 0.381291 -0.013756 17 C -0.570160 -2.934362 0.360618 0.420357 -0.067654 0.127857 18 C 0.918822 -0.556347 0.198864 0.282024 -0.124113 0.037488 19 C -1.613292 -1.027762 0.136659 -0.044864 -0.023022 0.010044 20 C 0.205987 0.361727 -0.173612 0.085422 -0.022281 -0.007425 21 C -1.543611 0.895104 0.376339 -0.669273 0.212401 -0.073686 22 H -0.008872 -0.079655 0.026065 0.003398 -0.000852 0.000464 23 H 0.035404 0.002652 0.001617 0.001090 -0.000119 0.000072 24 O -0.073221 -0.011187 -0.000425 -0.003448 0.000136 -0.000036 25 C -0.028099 -0.019235 -0.000730 -0.000704 -0.000700 0.000192 26 H -0.001508 -0.000121 0.000016 -0.000015 -0.000000 0.000000 27 H -0.000398 -0.000564 -0.000022 0.000188 -0.000042 0.000007 28 H 0.002440 0.000783 0.000099 -0.000093 0.000002 -0.000001 29 H 0.028058 0.003286 0.001898 -0.000111 -0.000123 0.000053 30 H -0.060924 -0.014394 0.002844 0.000429 0.002204 -0.000666 31 H 0.029357 -0.168804 0.481055 -0.061897 -0.024173 0.042420 32 H -0.119135 0.291553 0.052413 0.025036 -0.001299 0.003315 33 O -0.023698 0.119724 -0.078748 -0.061954 0.009830 0.004025 34 H 0.054687 -0.065463 0.006185 0.005037 -0.006780 -0.000179 7 8 9 10 11 12 1 C 0.012135 -0.196911 0.212411 0.003890 -0.002454 0.002690 2 C -0.039002 0.779187 -0.381136 -0.028684 -0.000406 -0.001338 3 C -0.537068 -0.438009 -0.164351 -0.004718 -0.000380 0.003890 4 C -1.099374 -0.563065 0.431270 -0.136675 0.056197 -0.004704 5 C -1.002632 0.119375 -2.247984 -0.018129 0.000163 0.061927 6 C 0.694398 -1.996742 0.474494 0.001662 -0.007610 -0.123084 7 C 9.307623 0.359314 -1.540961 0.033656 -0.148562 0.210794 8 C 0.359314 8.377877 -0.184561 -0.041032 0.446937 -0.035756 9 C -1.540961 -0.184561 9.365803 0.473300 0.000447 -0.018721 10 H 0.033656 -0.041032 0.473300 0.567114 -0.007745 -0.000286 11 H -0.148562 0.446937 0.000447 -0.007745 0.549139 -0.003598 12 N 0.210794 -0.035756 -0.018721 -0.000286 -0.003598 6.410701 13 O -0.487266 0.192253 0.111373 0.000177 -0.001750 0.298064 14 O -0.433609 0.015343 0.053527 0.000082 -0.000487 0.292036 15 H -0.105601 -0.009097 0.001038 0.000099 -0.000453 -0.002741 16 H 0.019457 0.004294 0.009547 -0.000505 0.000091 -0.000253 17 C -0.036207 -0.173728 -0.180820 0.030706 0.001904 -0.000635 18 C 0.007397 -0.052635 0.138786 -0.022054 -0.000913 0.000368 19 C -0.021325 -0.103260 0.024428 0.016617 0.000632 0.000054 20 C 0.040386 0.065027 0.126909 0.001623 -0.000311 -0.000172 21 C -0.065395 -0.041918 -0.276356 -0.006636 0.000836 0.000238 22 H 0.000093 -0.002605 -0.003796 0.000005 -0.000003 0.000002 23 H -0.000106 -0.000291 -0.000589 -0.000013 0.000001 -0.000000 24 O 0.000656 0.005838 -0.005083 -0.000063 -0.000001 -0.000002 25 C 0.000587 -0.000295 -0.000164 0.000578 0.000010 0.000003 26 H 0.000001 0.000009 -0.000050 0.000001 -0.000000 0.000000 27 H -0.000067 -0.000947 0.000943 0.000031 0.000000 0.000000 28 H 0.000008 0.000147 0.000007 -0.000010 0.000000 -0.000000 29 H -0.000023 -0.000188 0.000865 -0.000091 0.000002 -0.000000 30 H 0.000309 0.003760 -0.008182 -0.000317 -0.000002 -0.000000 31 H 0.000197 -0.012189 0.026121 -0.000588 0.000037 -0.000018 32 H 0.000236 -0.001768 0.008854 -0.000476 -0.000001 -0.000003 33 O 0.000381 -0.005988 -0.013931 0.000366 -0.000005 -0.000010 34 H -0.000006 -0.000604 0.003743 0.000055 0.000000 0.000000 13 14 15 16 17 18 1 C -0.001476 -0.000204 -0.000316 0.001294 -0.570160 0.918822 2 C 0.000948 -0.000163 0.000869 0.000114 -2.934362 -0.556347 3 C 0.005675 0.001956 0.002462 -0.005393 0.360618 0.198864 4 C 0.030397 0.019568 0.007022 -0.063009 0.420357 0.282024 5 C 0.020800 0.102801 0.024544 0.381291 -0.067654 -0.124113 6 C 0.047657 0.167354 0.425976 -0.013756 0.127857 0.037488 7 C -0.487266 -0.433609 -0.105601 0.019457 -0.036207 0.007397 8 C 0.192253 0.015343 -0.009097 0.004294 -0.173728 -0.052635 9 C 0.111373 0.053527 0.001038 0.009547 -0.180820 0.138786 10 H 0.000177 0.000082 0.000099 -0.000505 0.030706 -0.022054 11 H -0.001750 -0.000487 -0.000453 0.000091 0.001904 -0.000913 12 N 0.298064 0.292036 -0.002741 -0.000253 -0.000635 0.000368 13 O 8.260745 -0.084174 -0.000539 0.000058 0.000619 -0.000306 14 O -0.084174 8.260148 -0.002548 0.000066 0.000063 -0.000067 15 H -0.000539 -0.002548 0.549639 -0.008427 -0.000150 -0.000004 16 H 0.000058 0.000066 -0.008427 0.576579 0.000423 0.000030 17 C 0.000619 0.000063 -0.000150 0.000423 12.697610 -1.968521 18 C -0.000306 -0.000067 -0.000004 0.000030 -1.968521 10.064710 19 C 0.000194 0.000020 -0.000010 0.000053 0.714532 -0.746206 20 C -0.000524 -0.000022 0.000009 0.000043 -1.334159 -0.385420 21 C 0.000822 0.000152 0.000091 -0.000009 -1.057054 -1.602332 22 H -0.000001 -0.000000 0.000000 -0.000000 0.060162 -0.022590 23 H 0.000000 0.000000 -0.000000 0.000000 -0.020601 0.015657 24 O -0.000001 -0.000000 -0.000000 0.000000 0.072779 -0.665931 25 C -0.000009 -0.000000 -0.000000 0.000000 0.046238 0.079257 26 H 0.000000 0.000000 0.000000 -0.000000 0.000370 -0.004005 27 H -0.000000 -0.000000 0.000000 0.000000 -0.000105 0.003483 28 H 0.000000 -0.000000 -0.000000 -0.000000 -0.006359 0.014546 29 H -0.000000 -0.000000 -0.000000 0.000000 -0.119791 0.518908 30 H -0.000000 -0.000000 0.000000 -0.000000 0.472974 -0.089630 31 H 0.000001 0.000003 -0.000153 0.007848 0.002420 0.001668 32 H -0.000000 -0.000000 -0.000001 -0.000049 -0.022785 0.008198 33 O 0.000000 -0.000000 -0.000004 0.000026 -0.077231 0.080613 34 H -0.000000 -0.000000 0.000000 0.000000 0.057190 0.009783 19 20 21 22 23 24 1 C -1.613292 0.205987 -1.543611 -0.008872 0.035404 -0.073221 2 C -1.027762 0.361727 0.895104 -0.079655 0.002652 -0.011187 3 C 0.136659 -0.173612 0.376339 0.026065 0.001617 -0.000425 4 C -0.044864 0.085422 -0.669273 0.003398 0.001090 -0.003448 5 C -0.023022 -0.022281 0.212401 -0.000852 -0.000119 0.000136 6 C 0.010044 -0.007425 -0.073686 0.000464 0.000072 -0.000036 7 C -0.021325 0.040386 -0.065395 0.000093 -0.000106 0.000656 8 C -0.103260 0.065027 -0.041918 -0.002605 -0.000291 0.005838 9 C 0.024428 0.126909 -0.276356 -0.003796 -0.000589 -0.005083 10 H 0.016617 0.001623 -0.006636 0.000005 -0.000013 -0.000063 11 H 0.000632 -0.000311 0.000836 -0.000003 0.000001 -0.000001 12 N 0.000054 -0.000172 0.000238 0.000002 -0.000000 -0.000002 13 O 0.000194 -0.000524 0.000822 -0.000001 0.000000 -0.000001 14 O 0.000020 -0.000022 0.000152 -0.000000 0.000000 -0.000000 15 H -0.000010 0.000009 0.000091 0.000000 -0.000000 -0.000000 16 H 0.000053 0.000043 -0.000009 -0.000000 0.000000 0.000000 17 C 0.714532 -1.334159 -1.057054 0.060162 -0.020601 0.072779 18 C -0.746206 -0.385420 -1.602332 -0.022590 0.015657 -0.665931 19 C 7.862277 -0.103545 0.533165 0.014659 -0.132289 0.477550 20 C -0.103545 8.139903 -1.449094 -0.080779 0.478836 0.067696 21 C 0.533165 -1.449094 10.979631 0.429551 -0.022737 0.071182 22 H 0.014659 -0.080779 0.429551 0.560689 -0.005980 -0.000582 23 H -0.132289 0.478836 -0.022737 -0.005980 0.549986 -0.008375 24 O 0.477550 0.067696 0.071182 -0.000582 -0.008375 8.454011 25 C -0.031713 -0.181925 -0.006182 0.000593 -0.003806 0.208840 26 H 0.016513 -0.003035 0.002745 -0.000002 0.000274 -0.046628 27 H -0.035515 0.009130 0.017904 0.000037 -0.001424 -0.033829 28 H -0.024603 0.010141 0.000613 0.000056 -0.001270 -0.033677 29 H -0.100431 0.033328 -0.020489 0.000107 -0.000338 0.006719 30 H 0.017080 -0.008607 0.029162 -0.000461 0.000093 -0.000868 31 H 0.000197 -0.002366 -0.001659 -0.000244 -0.000001 0.000000 32 H 0.005778 0.041982 0.022161 0.004516 0.000001 -0.000021 33 O 0.042306 -0.018865 0.137355 0.000551 0.000031 -0.000051 34 H 0.006231 0.001431 -0.049989 0.000068 0.000002 -0.000002 25 26 27 28 29 30 1 C -0.028099 -0.001508 -0.000398 0.002440 0.028058 -0.060924 2 C -0.019235 -0.000121 -0.000564 0.000783 0.003286 -0.014394 3 C -0.000730 0.000016 -0.000022 0.000099 0.001898 0.002844 4 C -0.000704 -0.000015 0.000188 -0.000093 -0.000111 0.000429 5 C -0.000700 -0.000000 -0.000042 0.000002 -0.000123 0.002204 6 C 0.000192 0.000000 0.000007 -0.000001 0.000053 -0.000666 7 C 0.000587 0.000001 -0.000067 0.000008 -0.000023 0.000309 8 C -0.000295 0.000009 -0.000947 0.000147 -0.000188 0.003760 9 C -0.000164 -0.000050 0.000943 0.000007 0.000865 -0.008182 10 H 0.000578 0.000001 0.000031 -0.000010 -0.000091 -0.000317 11 H 0.000010 -0.000000 0.000000 0.000000 0.000002 -0.000002 12 N 0.000003 0.000000 0.000000 -0.000000 -0.000000 -0.000000 13 O -0.000009 0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 O -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 16 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 17 C 0.046238 0.000370 -0.000105 -0.006359 -0.119791 0.472974 18 C 0.079257 -0.004005 0.003483 0.014546 0.518908 -0.089630 19 C -0.031713 0.016513 -0.035515 -0.024603 -0.100431 0.017080 20 C -0.181925 -0.003035 0.009130 0.010141 0.033328 -0.008607 21 C -0.006182 0.002745 0.017904 0.000613 -0.020489 0.029162 22 H 0.000593 -0.000002 0.000037 0.000056 0.000107 -0.000461 23 H -0.003806 0.000274 -0.001424 -0.001270 -0.000338 0.000093 24 O 0.208840 -0.046628 -0.033829 -0.033677 0.006719 -0.000868 25 C 4.880624 0.406593 0.415301 0.411087 -0.001789 -0.000162 26 H 0.406593 0.532950 -0.025574 -0.025656 -0.000043 -0.000001 27 H 0.415301 -0.025574 0.548572 -0.045487 0.000092 -0.000001 28 H 0.411087 -0.025656 -0.045487 0.550968 0.000081 -0.000001 29 H -0.001789 -0.000043 0.000092 0.000081 0.551072 -0.005911 30 H -0.000162 -0.000001 -0.000001 -0.000001 -0.005911 0.540959 31 H 0.000000 -0.000000 -0.000000 0.000000 -0.000001 -0.000098 32 H 0.000049 0.000000 -0.000001 0.000002 0.000027 0.000008 33 O 0.000026 0.000000 -0.000001 0.000001 0.000185 0.000762 34 H 0.000033 0.000000 0.000000 -0.000000 0.000024 -0.001712 31 32 33 34 1 C 0.029357 -0.119135 -0.023698 0.054687 2 C -0.168804 0.291553 0.119724 -0.065463 3 C 0.481055 0.052413 -0.078748 0.006185 4 C -0.061897 0.025036 -0.061954 0.005037 5 C -0.024173 -0.001299 0.009830 -0.006780 6 C 0.042420 0.003315 0.004025 -0.000179 7 C 0.000197 0.000236 0.000381 -0.000006 8 C -0.012189 -0.001768 -0.005988 -0.000604 9 C 0.026121 0.008854 -0.013931 0.003743 10 H -0.000588 -0.000476 0.000366 0.000055 11 H 0.000037 -0.000001 -0.000005 0.000000 12 N -0.000018 -0.000003 -0.000010 0.000000 13 O 0.000001 -0.000000 0.000000 -0.000000 14 O 0.000003 -0.000000 -0.000000 -0.000000 15 H -0.000153 -0.000001 -0.000004 0.000000 16 H 0.007848 -0.000049 0.000026 0.000000 17 C 0.002420 -0.022785 -0.077231 0.057190 18 C 0.001668 0.008198 0.080613 0.009783 19 C 0.000197 0.005778 0.042306 0.006231 20 C -0.002366 0.041982 -0.018865 0.001431 21 C -0.001659 0.022161 0.137355 -0.049989 22 H -0.000244 0.004516 0.000551 0.000068 23 H -0.000001 0.000001 0.000031 0.000002 24 O 0.000000 -0.000021 -0.000051 -0.000002 25 C 0.000000 0.000049 0.000026 0.000033 26 H -0.000000 0.000000 0.000000 0.000000 27 H -0.000000 -0.000001 -0.000001 0.000000 28 H 0.000000 0.000002 0.000001 -0.000000 29 H -0.000001 0.000027 0.000185 0.000024 30 H -0.000098 0.000008 0.000762 -0.001712 31 H 0.599854 -0.006961 0.003495 -0.000565 32 H -0.006961 0.645504 -0.061562 -0.005713 33 O 0.003495 -0.061562 8.149134 0.234428 34 H -0.000565 -0.005713 0.234428 0.467199 Mulliken charges: 1 1 C 0.717903 2 C -0.155743 3 C -0.043793 4 C 0.648687 5 C -0.293196 6 C -0.388319 7 C 0.829577 8 C -0.507771 9 C -0.437181 10 H 0.138061 11 H 0.118286 12 N -0.089447 13 O -0.393738 14 O -0.391844 15 H 0.118294 16 H 0.090185 17 C -0.496499 18 C -0.139528 19 C 0.128849 20 C 0.102563 21 C -0.823029 22 H 0.105408 23 H 0.112224 24 O -0.481977 25 C -0.174499 26 H 0.147168 27 H 0.148287 28 H 0.146172 29 H 0.104622 30 H 0.121353 31 H 0.085046 32 H 0.110146 33 O -0.441189 34 H 0.284920 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.717903 2 C -0.045597 3 C 0.041252 4 C 0.648687 5 C -0.203011 6 C -0.270024 7 C 0.829577 8 C -0.389486 9 C -0.299120 12 N -0.089447 13 O -0.393738 14 O -0.391844 17 C -0.375146 18 C -0.034906 19 C 0.128849 20 C 0.214788 21 C -0.717621 24 O -0.481977 25 C 0.267129 33 O -0.156268 APT charges: 1 1 C -0.000074 2 C -0.535910 3 C -0.543133 4 C 0.318782 5 C -1.162257 6 C -0.898212 7 C 1.308779 8 C -0.639860 9 C -1.076337 10 H 0.112227 11 H 0.343939 12 N -0.460482 13 O -0.211088 14 O 0.079100 15 H 0.914775 16 H 0.635541 17 C -0.182887 18 C -0.395711 19 C 0.310026 20 C -0.801759 21 C -0.974559 22 H 0.360401 23 H 0.608781 24 O -0.338687 25 C -1.245500 26 H 0.963815 27 H -0.017362 28 H 0.521569 29 H 0.602390 30 H 0.399117 31 H 0.595857 32 H 0.522136 33 O -1.000991 34 H 0.887574 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000074 2 C -0.013774 3 C 0.052724 4 C 0.318782 5 C -0.526716 6 C 0.016564 7 C 1.308779 8 C -0.295921 9 C -0.964110 12 N -0.460482 13 O -0.211088 14 O 0.079100 17 C 0.216230 18 C 0.206679 19 C 0.310026 20 C -0.192978 21 C -0.614157 24 O -0.338687 25 C 0.222522 33 O -0.113417 Electronic spatial extent (au): = 7519.4635 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 20.9215 Y= 4.7200 Z= -3.6282 Tot= 21.7520 Quadrupole moment (field-independent basis, Debye-Ang): XX= -205.7822 YY= -140.7485 ZZ= -119.5178 XY= -39.4189 XZ= -3.6658 YZ= 1.9185 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4327 YY= 14.6010 ZZ= 35.8317 XY= -39.4189 XZ= -3.6658 YZ= 1.9185 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 525.0553 YYY= 5.3544 ZZZ= 4.3043 XYY= 133.6228 XXY= 160.7763 XXZ= -41.9468 XZZ= 24.6022 YZZ= -8.9968 YYZ= -37.7800 XYZ= 11.0316 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9573.9401 YYYY= -2642.4868 ZZZZ= -490.6296 XXXY= -1044.7396 XXXZ= -81.1819 YYYX= -283.8061 YYYZ= 1.0524 ZZZX= -5.9669 ZZZY= 11.7411 XXYY= -1794.4609 XXZZ= -1249.1801 YYZZ= -517.2826 XXYZ= 133.8001 YYXZ= 2.9716 ZZXY= -6.1620 N-N= 1.437475467598D+03 E-N=-5.078905123030D+03 KE= 9.322298133775D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 557.500 205.229 568.771 -16.642 -45.387 278.362 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033991 0.000138148 -0.000024983 2 6 -0.000042102 -0.000267249 0.000001145 3 6 -0.000024739 0.000307208 0.000073475 4 6 0.000022869 -0.000227517 -0.000079421 5 6 -0.000028180 0.000063313 0.000008651 6 6 0.000050700 -0.000040772 -0.000006118 7 6 0.000025835 0.000013324 0.000004048 8 6 0.000037114 -0.000017814 -0.000002293 9 6 -0.000048133 0.000070774 0.000001680 10 1 0.000029443 -0.000018975 -0.000000078 11 1 0.000101848 -0.000004912 -0.000033759 12 7 -0.000001137 -0.000019634 -0.000023621 13 8 -0.000089483 0.000132694 0.000054342 14 8 -0.000098781 -0.000150042 0.000054926 15 1 0.000021721 0.000004131 -0.000054630 16 1 -0.000004852 0.000004945 0.000009988 17 6 -0.000003804 -0.000010150 -0.000002914 18 6 0.000023609 0.000001648 -0.000011374 19 6 -0.000006394 0.000012503 0.000017270 20 6 -0.000004729 -0.000019237 0.000038430 21 6 -0.000003755 0.000000091 -0.000018197 22 1 -0.000010720 0.000005053 0.000004770 23 1 0.000001538 -0.000021421 0.000006090 24 8 0.000006405 -0.000004142 -0.000004952 25 6 0.000013048 0.000004176 -0.000026274 26 1 0.000001646 -0.000006175 -0.000000033 27 1 0.000005764 -0.000008490 0.000010960 28 1 -0.000002670 0.000011914 -0.000000537 29 1 0.000005329 -0.000001066 -0.000005511 30 1 -0.000022647 -0.000007135 -0.000009191 31 1 0.000033664 -0.000007112 -0.000015118 32 1 0.000019540 -0.000005068 0.000007995 33 8 0.000012565 0.000050006 0.000005110 34 1 0.000013479 0.000016984 0.000020123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307208 RMS 0.000059818 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000239107 RMS 0.000064925 Search for a saddle point. Step number 1 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00137 0.00367 0.00385 0.00629 0.00757 Eigenvalues --- 0.00904 0.01086 0.01212 0.01300 0.01563 Eigenvalues --- 0.01722 0.01775 0.01807 0.01819 0.01934 Eigenvalues --- 0.02014 0.02045 0.02186 0.02265 0.02466 Eigenvalues --- 0.02593 0.02686 0.02716 0.02824 0.02845 Eigenvalues --- 0.03100 0.05066 0.06671 0.08265 0.08529 Eigenvalues --- 0.08569 0.10344 0.10699 0.10843 0.10896 Eigenvalues --- 0.11400 0.11634 0.11695 0.12305 0.12593 Eigenvalues --- 0.12743 0.12778 0.15652 0.16040 0.16481 Eigenvalues --- 0.17678 0.18070 0.18285 0.18518 0.18795 Eigenvalues --- 0.19194 0.19296 0.19401 0.20307 0.20759 Eigenvalues --- 0.20943 0.21985 0.25509 0.26086 0.26955 Eigenvalues --- 0.28015 0.29119 0.29798 0.29935 0.31815 Eigenvalues --- 0.32245 0.32552 0.32815 0.34036 0.34246 Eigenvalues --- 0.34595 0.35175 0.35195 0.35505 0.35660 Eigenvalues --- 0.35838 0.35867 0.36080 0.36245 0.36604 Eigenvalues --- 0.36914 0.37932 0.38756 0.40569 0.43743 Eigenvalues --- 0.44739 0.45481 0.45787 0.46123 0.46239 Eigenvalues --- 0.48383 0.51195 0.52157 0.54219 0.56460 Eigenvalues --- 0.57823 Eigenvectors required to have negative eigenvalues: D15 D19 D16 D17 D20 1 -0.35699 -0.32596 -0.32593 -0.32027 -0.29491 D18 D1 D4 D3 D2 1 -0.28922 0.27819 0.26490 0.23993 0.23793 RFO step: Lambda0=1.090137443D-05 Lambda=-1.91204519D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01649059 RMS(Int)= 0.00008601 Iteration 2 RMS(Cart)= 0.00046540 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86944 0.00001 0.00000 -0.00088 -0.00088 2.86856 R2 2.64124 -0.00001 0.00000 0.00015 0.00015 2.64139 R3 2.63063 -0.00000 0.00000 -0.00018 -0.00018 2.63046 R4 2.83925 0.00002 0.00000 0.00009 0.00009 2.83933 R5 2.07701 0.00000 0.00000 0.00022 0.00022 2.07723 R6 2.74970 0.00004 0.00000 0.00011 0.00011 2.74981 R7 2.58859 0.00003 0.00000 -0.00016 -0.00016 2.58843 R8 2.05500 -0.00002 0.00000 0.00004 0.00004 2.05503 R9 2.75679 -0.00002 0.00000 0.00032 0.00032 2.75711 R10 2.75032 0.00010 0.00000 0.00041 0.00041 2.75073 R11 2.56185 -0.00006 0.00000 -0.00023 -0.00023 2.56161 R12 2.05014 0.00001 0.00000 0.00001 0.00001 2.05015 R13 2.69962 -0.00014 0.00000 -0.00013 -0.00013 2.69949 R14 2.04295 -0.00003 0.00000 -0.00009 -0.00009 2.04286 R15 2.69452 -0.00005 0.00000 -0.00001 -0.00001 2.69451 R16 2.58355 -0.00020 0.00000 -0.00064 -0.00064 2.58292 R17 2.56872 0.00010 0.00000 0.00011 0.00011 2.56884 R18 2.04336 0.00006 0.00000 0.00017 0.00017 2.04353 R19 2.03837 -0.00002 0.00000 -0.00006 -0.00006 2.03831 R20 2.41461 -0.00005 0.00000 0.00012 0.00012 2.41474 R21 2.41451 -0.00002 0.00000 0.00025 0.00025 2.41476 R22 2.62006 0.00003 0.00000 -0.00024 -0.00024 2.61982 R23 2.04599 -0.00001 0.00000 0.00004 0.00004 2.04603 R24 2.64162 0.00002 0.00000 0.00035 0.00035 2.64197 R25 2.04751 -0.00000 0.00000 -0.00001 -0.00001 2.04750 R26 2.63691 0.00000 0.00000 -0.00013 -0.00013 2.63678 R27 2.58090 0.00002 0.00000 -0.00013 -0.00013 2.58077 R28 2.63386 -0.00006 0.00000 0.00006 0.00006 2.63393 R29 2.04243 0.00002 0.00000 0.00003 0.00003 2.04246 R30 2.05052 -0.00000 0.00000 -0.00001 -0.00001 2.05050 R31 2.69732 0.00001 0.00000 0.00009 0.00009 2.69741 R32 2.05482 -0.00000 0.00000 -0.00002 -0.00002 2.05480 R33 2.06530 0.00001 0.00000 0.00001 0.00001 2.06531 R34 2.06536 -0.00000 0.00000 -0.00002 -0.00002 2.06534 R35 1.82763 -0.00002 0.00000 -0.00011 -0.00011 1.82752 A1 2.13154 0.00021 0.00000 0.00005 0.00004 2.13159 A2 2.09363 -0.00022 0.00000 -0.00024 -0.00024 2.09338 A3 2.05786 0.00001 0.00000 0.00023 0.00023 2.05809 A4 2.07965 -0.00002 0.00000 0.00034 0.00034 2.08000 A5 1.85693 -0.00002 0.00000 0.00079 0.00079 1.85772 A6 1.94261 0.00007 0.00000 -0.00042 -0.00042 1.94219 A7 1.85237 -0.00001 0.00000 0.00059 0.00059 1.85296 A8 1.85728 -0.00005 0.00000 -0.00160 -0.00160 1.85568 A9 1.86260 0.00002 0.00000 0.00042 0.00042 1.86302 A10 2.32927 0.00019 0.00000 0.00227 0.00225 2.33152 A11 1.93897 -0.00006 0.00000 -0.00151 -0.00153 1.93744 A12 2.01492 -0.00013 0.00000 -0.00069 -0.00071 2.01422 A13 2.06409 -0.00024 0.00000 -0.00139 -0.00139 2.06271 A14 2.22264 0.00023 0.00000 0.00145 0.00145 2.22409 A15 1.99643 0.00000 0.00000 -0.00006 -0.00006 1.99638 A16 2.15026 0.00001 0.00000 0.00012 0.00012 2.15038 A17 2.05237 -0.00000 0.00000 -0.00015 -0.00015 2.05222 A18 2.08055 -0.00001 0.00000 0.00003 0.00003 2.08058 A19 2.10606 -0.00001 0.00000 -0.00011 -0.00012 2.10594 A20 2.10464 0.00006 0.00000 0.00056 0.00056 2.10520 A21 2.07248 -0.00006 0.00000 -0.00044 -0.00044 2.07204 A22 2.05757 0.00010 0.00000 0.00026 0.00026 2.05784 A23 2.11306 -0.00017 0.00000 -0.00041 -0.00041 2.11266 A24 2.11255 0.00007 0.00000 0.00015 0.00015 2.11269 A25 2.12254 -0.00006 0.00000 -0.00003 -0.00003 2.12252 A26 2.06517 -0.00006 0.00000 -0.00077 -0.00077 2.06440 A27 2.09547 0.00011 0.00000 0.00080 0.00080 2.09626 A28 2.13349 -0.00005 0.00000 -0.00017 -0.00017 2.13332 A29 2.08192 0.00004 0.00000 0.00030 0.00030 2.08222 A30 2.06777 0.00001 0.00000 -0.00013 -0.00013 2.06764 A31 2.09995 0.00000 0.00000 0.00004 0.00004 2.09998 A32 2.09752 -0.00016 0.00000 -0.00030 -0.00030 2.09723 A33 2.08572 0.00016 0.00000 0.00026 0.00026 2.08598 A34 2.11439 -0.00004 0.00000 -0.00029 -0.00029 2.11411 A35 2.08478 0.00002 0.00000 0.00017 0.00017 2.08495 A36 2.08401 0.00001 0.00000 0.00012 0.00012 2.08412 A37 2.09941 0.00001 0.00000 0.00005 0.00005 2.09946 A38 2.10853 0.00000 0.00000 0.00013 0.00013 2.10866 A39 2.07524 -0.00001 0.00000 -0.00018 -0.00018 2.07507 A40 2.08320 0.00000 0.00000 0.00018 0.00018 2.08338 A41 2.02597 0.00001 0.00000 -0.00016 -0.00016 2.02581 A42 2.17397 -0.00001 0.00000 -0.00001 -0.00001 2.17396 A43 2.08541 -0.00002 0.00000 -0.00028 -0.00028 2.08514 A44 2.11451 0.00003 0.00000 0.00024 0.00024 2.11475 A45 2.08322 -0.00000 0.00000 0.00004 0.00004 2.08326 A46 2.12585 0.00004 0.00000 0.00008 0.00008 2.12593 A47 2.08707 -0.00003 0.00000 -0.00015 -0.00015 2.08692 A48 2.07026 -0.00002 0.00000 0.00007 0.00007 2.07033 A49 2.06420 0.00000 0.00000 -0.00002 -0.00002 2.06418 A50 1.84743 0.00001 0.00000 0.00006 0.00006 1.84748 A51 1.94044 -0.00000 0.00000 -0.00007 -0.00007 1.94037 A52 1.94079 -0.00002 0.00000 -0.00014 -0.00014 1.94066 A53 1.91066 0.00000 0.00000 0.00013 0.00013 1.91079 A54 1.91041 -0.00000 0.00000 0.00001 0.00001 1.91043 A55 1.91288 0.00000 0.00000 0.00002 0.00002 1.91290 A56 1.88004 0.00003 0.00000 -0.00017 -0.00017 1.87987 D1 -1.69319 -0.00001 0.00000 0.02595 0.02595 -1.66723 D2 2.50046 0.00003 0.00000 0.02430 0.02430 2.52476 D3 0.47785 -0.00002 0.00000 0.02357 0.02357 0.50142 D4 1.46775 -0.00002 0.00000 0.02384 0.02384 1.49159 D5 -0.62179 0.00001 0.00000 0.02219 0.02219 -0.59961 D6 -2.64440 -0.00004 0.00000 0.02145 0.02145 -2.62295 D7 3.14109 -0.00004 0.00000 -0.00323 -0.00323 3.13786 D8 0.00441 -0.00003 0.00000 -0.00358 -0.00358 0.00083 D9 -0.01947 -0.00002 0.00000 -0.00116 -0.00116 -0.02063 D10 3.12704 -0.00001 0.00000 -0.00151 -0.00151 3.12553 D11 -3.13587 0.00004 0.00000 0.00327 0.00327 -3.13261 D12 0.00072 0.00002 0.00000 0.00291 0.00291 0.00363 D13 0.02426 0.00002 0.00000 0.00124 0.00124 0.02550 D14 -3.12233 0.00000 0.00000 0.00088 0.00088 -3.12145 D15 0.20944 0.00003 0.00000 -0.03638 -0.03638 0.17306 D16 -2.93997 0.00010 0.00000 -0.02345 -0.02345 -2.96342 D17 2.30130 -0.00001 0.00000 -0.03463 -0.03463 2.26667 D18 -0.84811 0.00005 0.00000 -0.02170 -0.02170 -0.86981 D19 -2.00240 -0.00001 0.00000 -0.03460 -0.03460 -2.03700 D20 1.13138 0.00005 0.00000 -0.02167 -0.02167 1.10971 D21 1.09284 0.00002 0.00000 -0.00219 -0.00219 1.09065 D22 -2.89873 0.00001 0.00000 -0.00329 -0.00329 -2.90202 D23 -0.92627 -0.00001 0.00000 -0.00315 -0.00315 -0.92942 D24 -3.14013 0.00014 0.00000 0.01160 0.01160 -3.12853 D25 -0.00508 0.00017 0.00000 0.01334 0.01334 0.00826 D26 0.00954 0.00007 0.00000 -0.00176 -0.00176 0.00777 D27 -3.13859 0.00010 0.00000 -0.00003 -0.00003 -3.13862 D28 3.13758 -0.00001 0.00000 0.00126 0.00126 3.13884 D29 -0.00535 0.00002 0.00000 0.00232 0.00232 -0.00302 D30 0.00169 -0.00004 0.00000 -0.00026 -0.00026 0.00143 D31 -3.14123 -0.00001 0.00000 0.00080 0.00080 -3.14043 D32 -3.13375 -0.00005 0.00000 -0.00479 -0.00479 -3.13854 D33 0.01080 -0.00003 0.00000 -0.00453 -0.00453 0.00627 D34 0.00152 -0.00002 0.00000 -0.00311 -0.00311 -0.00159 D35 -3.13711 0.00000 0.00000 -0.00285 -0.00285 -3.13997 D36 -0.00425 0.00007 0.00000 0.00360 0.00360 -0.00064 D37 3.13825 0.00002 0.00000 0.00129 0.00129 3.13954 D38 3.13870 0.00004 0.00000 0.00253 0.00253 3.14123 D39 -0.00199 -0.00001 0.00000 0.00022 0.00021 -0.00178 D40 0.00354 -0.00005 0.00000 -0.00364 -0.00364 -0.00010 D41 -3.13619 -0.00005 0.00000 -0.00416 -0.00416 -3.14035 D42 -3.13893 0.00000 0.00000 -0.00137 -0.00137 -3.14030 D43 0.00452 -0.00000 0.00000 -0.00189 -0.00189 0.00263 D44 -0.00040 -0.00001 0.00000 0.00032 0.00032 -0.00008 D45 3.13865 0.00002 0.00000 0.00242 0.00242 3.14107 D46 3.13933 -0.00000 0.00000 0.00084 0.00084 3.14018 D47 -0.00481 0.00002 0.00000 0.00294 0.00294 -0.00187 D48 3.13639 0.00017 0.00000 0.01210 0.01210 -3.13470 D49 -0.00384 0.00013 0.00000 0.01153 0.01153 0.00769 D50 -0.00329 0.00016 0.00000 0.01156 0.01156 0.00827 D51 3.13968 0.00012 0.00000 0.01099 0.01099 -3.13252 D52 -0.00212 0.00004 0.00000 0.00310 0.00310 0.00099 D53 3.13654 0.00002 0.00000 0.00284 0.00284 3.13938 D54 -3.14112 0.00002 0.00000 0.00097 0.00097 -3.14015 D55 -0.00246 -0.00001 0.00000 0.00071 0.00071 -0.00175 D56 0.00327 0.00001 0.00000 0.00008 0.00008 0.00335 D57 -3.13997 0.00001 0.00000 0.00030 0.00030 -3.13967 D58 3.13994 0.00000 0.00000 0.00043 0.00043 3.14038 D59 -0.00329 0.00000 0.00000 0.00065 0.00065 -0.00264 D60 0.00885 0.00001 0.00000 0.00096 0.00096 0.00981 D61 -3.14157 0.00002 0.00000 0.00090 0.00090 -3.14067 D62 -3.13113 0.00001 0.00000 0.00075 0.00075 -3.13038 D63 0.00163 0.00001 0.00000 0.00069 0.00069 0.00232 D64 -0.00428 -0.00001 0.00000 -0.00088 -0.00088 -0.00516 D65 3.12703 -0.00000 0.00000 -0.00082 -0.00082 3.12621 D66 -3.13623 -0.00002 0.00000 -0.00082 -0.00082 -3.13706 D67 -0.00493 -0.00001 0.00000 -0.00076 -0.00076 -0.00569 D68 3.14000 -0.00001 0.00000 -0.00141 -0.00141 3.13859 D69 -0.01094 -0.00000 0.00000 -0.00147 -0.00147 -0.01241 D70 -0.01265 0.00000 0.00000 -0.00022 -0.00022 -0.01287 D71 3.13390 0.00001 0.00000 0.00013 0.00013 3.13403 D72 3.13905 -0.00001 0.00000 -0.00029 -0.00029 3.13876 D73 0.00240 0.00000 0.00000 0.00007 0.00007 0.00247 D74 -3.13507 0.00000 0.00000 0.00178 0.00178 -3.13329 D75 -1.06176 0.00002 0.00000 0.00193 0.00193 -1.05983 D76 1.07490 0.00001 0.00000 0.00180 0.00180 1.07670 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.071603 0.001800 NO RMS Displacement 0.016442 0.001200 NO Predicted change in Energy=-4.083851D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002260 -0.003829 0.002322 2 6 0 -0.000698 -0.008126 1.520289 3 6 0 1.311699 0.015379 2.251451 4 6 0 2.608703 0.212664 1.857692 5 6 0 3.654625 0.146890 2.872778 6 6 0 4.969877 0.323086 2.596056 7 6 0 5.404387 0.587758 1.261219 8 6 0 4.413278 0.659282 0.238626 9 6 0 3.093406 0.482976 0.512017 10 1 0 2.386728 0.549892 -0.300119 11 1 0 4.735417 0.859833 -0.774001 12 7 0 6.728653 0.765255 0.973105 13 8 0 7.101227 1.008802 -0.224689 14 8 0 7.603631 0.687737 1.901149 15 1 0 5.710158 0.267252 3.381866 16 1 0 3.350842 -0.053259 3.894860 17 6 0 -0.139942 1.174000 -0.737616 18 6 0 -0.134164 1.154370 -2.123812 19 6 0 0.006716 -0.054790 -2.811335 20 6 0 0.129522 -1.242341 -2.089134 21 6 0 0.115890 -1.202176 -0.695965 22 1 0 0.205191 -2.134581 -0.148203 23 1 0 0.225733 -2.194772 -2.590932 24 8 0 0.002031 0.025876 -4.174625 25 6 0 0.146604 -1.180539 -4.923728 26 1 0 0.124268 -0.885045 -5.969922 27 1 0 1.098533 -1.670264 -4.703571 28 1 0 -0.676177 -1.871323 -4.722846 29 1 0 -0.239491 2.070672 -2.692363 30 1 0 -0.248790 2.118548 -0.219692 31 1 0 1.169654 -0.170380 3.313489 32 1 0 -0.506662 -0.933772 1.829272 33 8 0 -0.785070 1.096018 2.052313 34 1 0 -1.699707 0.973278 1.763138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517974 0.000000 3 C 2.604887 1.502510 0.000000 4 C 3.210357 2.640371 1.369740 0.000000 5 C 4.651348 3.900595 2.427477 1.458999 0.000000 6 C 5.617514 5.096429 3.687234 2.476391 1.355547 7 C 5.582708 5.444000 4.249502 2.883110 2.419329 8 C 4.471301 4.644488 3.753114 2.465224 2.788702 9 C 3.174889 3.291090 2.533527 1.455626 2.449717 10 H 2.470899 3.053698 2.819911 2.195254 3.440530 11 H 4.877927 5.333658 4.646322 3.444931 3.869806 12 N 6.843909 6.795711 5.616037 4.249922 3.666167 13 O 7.178891 7.383524 6.374699 5.015268 4.713413 14 O 7.869777 7.645593 6.337443 5.017658 4.102588 15 H 6.642780 6.012917 4.548375 3.456170 2.121055 16 H 5.137858 4.107729 2.619849 2.184385 1.084893 17 C 1.397765 2.552439 3.519118 3.900621 5.337475 18 C 2.424720 3.827360 4.746656 4.925698 6.351051 19 C 2.814132 4.331881 5.228738 5.351792 6.757000 20 C 2.434228 3.816828 4.671197 4.882705 6.243147 21 C 1.391977 2.520145 3.405827 3.838887 5.203706 22 H 2.146112 2.710732 3.406615 3.912805 5.121526 23 H 3.402525 4.662063 5.432565 5.591471 6.862420 24 O 4.177055 5.695016 6.558185 6.574076 7.938638 25 C 5.066831 6.551458 7.366876 7.347829 8.651808 26 H 6.038233 7.542405 8.355342 8.285464 9.577143 27 H 5.112159 6.535093 7.159550 6.991151 8.199800 28 H 5.125320 6.550153 7.493471 7.644404 8.973435 29 H 3.408982 4.703707 5.574201 5.680441 7.059453 30 H 2.148150 2.758953 3.600694 4.014123 5.356067 31 H 3.516383 2.147467 1.087477 2.082530 2.543612 32 H 2.111152 1.099223 2.094173 3.319733 4.424143 33 O 2.454571 1.455136 2.367251 3.512248 4.613555 34 H 2.633731 1.977058 3.197590 4.376056 5.530197 6 7 8 9 10 6 C 0.000000 7 C 1.428509 0.000000 8 C 2.445466 1.425872 0.000000 9 C 2.808901 2.431648 1.359370 0.000000 10 H 3.887406 3.397863 2.099790 1.078627 0.000000 11 H 3.420578 2.159553 1.081392 2.119449 2.415982 12 N 2.433676 1.366820 2.431389 3.675228 4.529878 13 O 3.601314 2.294443 2.749890 4.108753 4.737382 14 O 2.748187 2.292637 3.597658 4.723742 5.663979 15 H 1.081033 2.166417 3.422797 3.889725 4.968107 16 H 2.109455 3.400589 3.873568 3.434741 4.346395 17 C 6.160168 5.922720 4.685061 3.534634 2.639124 18 C 7.001387 6.515752 5.148345 4.220850 3.169566 19 C 7.349532 6.792158 5.406473 4.567441 3.512307 20 C 6.915967 6.511400 5.233087 4.304337 3.392294 21 C 6.060117 5.916303 4.775566 3.628301 2.895366 22 H 6.022732 6.035663 5.065896 3.953389 3.462452 23 H 7.466683 7.028514 5.804098 5.002218 4.177429 24 O 8.402972 7.684371 6.271929 5.632953 4.579648 25 C 9.059359 8.308112 6.945455 6.402987 5.421283 26 H 9.915416 9.074040 7.702378 7.259669 6.270920 27 H 8.499723 7.695308 6.390589 5.984841 5.096953 28 H 9.500509 8.878590 7.544714 6.867042 5.899507 29 H 7.626201 7.048632 5.677234 4.888459 3.864276 30 H 6.195692 6.041094 4.906566 3.792198 3.068078 31 H 3.898706 4.766502 4.545791 3.460627 3.880492 32 H 5.670990 6.130109 5.410525 4.086910 3.886807 33 O 5.832023 6.260473 5.522954 4.217927 3.986538 34 H 6.752765 7.132229 6.308035 4.977915 4.597307 11 12 13 14 15 11 H 0.000000 12 N 2.652228 0.000000 13 O 2.433309 1.277825 0.000000 14 O 3.925901 1.277835 2.207868 0.000000 15 H 4.309583 2.662230 3.936014 2.440199 0.000000 16 H 4.954699 4.540509 5.671335 4.755015 2.435623 17 C 4.885607 7.090221 7.261193 8.195271 7.212212 18 C 5.061775 7.539268 7.481894 8.734502 8.078092 19 C 5.229520 7.757505 7.625880 8.970617 8.425479 20 C 5.230964 7.546939 7.559661 8.689642 7.959536 21 C 5.059448 7.098255 7.342034 8.147579 7.076988 22 H 5.466360 7.226474 7.579051 8.179378 6.966695 23 H 5.741873 7.984491 7.945717 9.106099 8.474361 24 O 5.887671 8.502544 8.183320 9.753841 9.473201 25 C 6.514642 9.048874 8.674155 10.279915 10.101095 26 H 7.162743 9.723529 9.234301 10.971248 10.953807 27 H 5.921979 8.357910 7.954251 9.565500 9.507646 28 H 7.234496 9.707054 9.434858 10.907855 10.537795 29 H 5.467720 7.980902 7.816849 9.193880 8.691773 30 H 5.170487 7.206863 7.433324 8.258675 7.204691 31 H 5.521194 6.103710 7.006620 6.642825 4.562058 32 H 6.121556 7.481277 8.116177 8.271113 6.519345 33 O 6.206417 7.598034 8.208899 8.399991 6.681508 34 H 6.918148 8.467861 9.022702 9.308742 7.617404 16 17 18 19 20 16 H 0.000000 17 C 5.928876 0.000000 18 C 7.058898 1.386347 0.000000 19 C 7.493745 2.414899 1.398070 0.000000 20 C 6.899203 2.781711 2.411422 1.395326 0.000000 21 C 5.732416 2.390271 2.766692 2.408984 1.393814 22 H 5.529319 3.378347 3.851674 3.384848 2.137529 23 H 7.511184 3.862269 3.400658 2.162422 1.080825 24 O 8.737127 3.626482 2.344756 1.365683 2.444157 25 C 9.450153 4.811392 3.656523 2.397725 2.835319 26 H 10.412328 5.629076 4.361028 3.267999 3.897205 27 H 9.034412 5.035121 4.019111 2.717053 2.820883 28 H 9.684373 5.044164 4.025366 2.723970 2.825103 29 H 7.796992 2.152897 1.083492 2.142979 3.387641 30 H 5.882485 1.082711 2.137393 3.391945 3.864389 31 H 2.260374 4.464734 5.746228 6.235322 5.605293 32 H 4.463440 3.341572 4.486197 4.750936 3.981689 33 O 4.671358 2.864607 4.226949 5.060271 4.843137 34 H 5.577280 2.954138 4.194294 4.989449 4.805730 21 22 23 24 25 21 C 0.000000 22 H 1.085079 0.000000 23 H 2.142012 2.443558 0.000000 24 O 3.690820 4.573940 2.736677 0.000000 25 C 4.227930 4.870243 2.544968 1.427408 0.000000 26 H 5.283490 5.954856 3.625363 2.016881 1.087354 27 H 4.152782 4.665300 2.345235 2.087819 1.092917 28 H 4.158232 4.666206 2.337331 2.088031 1.092933 29 H 3.850122 4.935043 4.291938 2.537050 3.962124 30 H 3.374468 4.277886 4.944965 4.481482 5.759189 31 H 4.272089 4.095312 6.312792 7.581142 8.361746 32 H 2.614657 2.420554 4.654539 6.101350 6.789010 33 O 3.694110 4.032326 5.780203 6.367063 7.397017 34 H 3.751823 4.115901 5.718548 6.249041 7.263743 26 27 28 29 30 26 H 0.000000 27 H 1.780283 0.000000 28 H 1.780072 1.786166 0.000000 29 H 4.428428 4.453073 4.455656 0.000000 30 H 6.498145 6.022918 6.031593 2.473152 0.000000 31 H 9.369381 8.156467 8.419203 6.563403 4.442357 32 H 7.824825 6.767356 6.621026 5.435370 3.685296 33 O 8.313108 7.539379 7.397279 4.874378 2.548562 34 H 8.159686 7.525741 7.155932 4.815392 2.710797 31 32 33 34 31 H 0.000000 32 H 2.365524 0.000000 33 O 2.648636 2.060899 0.000000 34 H 3.456121 2.250459 0.967082 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.912329 1.282896 -0.080959 2 6 0 1.091953 2.547300 -0.261263 3 6 0 -0.399641 2.438283 -0.405484 4 6 0 -1.291229 1.410737 -0.246084 5 6 0 -2.703595 1.679045 -0.494906 6 6 0 -3.671136 0.737742 -0.371127 7 6 0 -3.343422 -0.596947 0.018546 8 6 0 -1.973366 -0.901227 0.270480 9 6 0 -1.000163 0.039825 0.147271 10 1 0 0.019680 -0.245339 0.352305 11 1 0 -1.718489 -1.909651 0.566333 12 7 0 -4.312478 -1.552612 0.144366 13 8 0 -4.004667 -2.740390 0.501119 14 8 0 -5.533975 -1.263817 -0.095228 15 1 0 -4.706066 0.983216 -0.564244 16 1 0 -2.978927 2.685304 -0.792613 17 6 0 2.289779 0.815254 1.181019 18 6 0 3.035670 -0.344817 1.321869 19 6 0 3.429901 -1.070966 0.194088 20 6 0 3.075560 -0.610558 -1.074534 21 6 0 2.330065 0.560921 -1.195341 22 1 0 2.068195 0.910247 -2.188715 23 1 0 3.376929 -1.141296 -1.966541 24 8 0 4.160496 -2.199924 0.432361 25 6 0 4.584578 -2.979267 -0.685795 26 1 0 5.133726 -3.820734 -0.270213 27 1 0 3.729018 -3.348652 -1.256793 28 1 0 5.242293 -2.403592 -1.341930 29 1 0 3.323995 -0.703690 2.302701 30 1 0 1.991153 1.365876 2.064140 31 1 0 -0.833053 3.390014 -0.703758 32 1 0 1.454469 3.024577 -1.182718 33 8 0 1.330334 3.490296 0.821029 34 1 0 2.263222 3.743355 0.790565 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4826796 0.1773661 0.1388292 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1437.4861723850 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 34. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.14D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 7.82D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/238228/Gau-107471.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000045 0.000104 0.000656 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= 21306675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2425 2238. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2527 1644. Error on total polarization charges = 0.02395 SCF Done: E(RB3LYP) = -935.970044483 A.U. after 11 cycles NFock= 11 Conv=0.85D-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 0.000015817 0.000001861 -0.000004083 2 6 -0.000008918 0.000002401 0.000003265 3 6 0.000002234 0.000011499 0.000008476 4 6 0.000002128 0.000002282 -0.000000550 5 6 -0.000003073 -0.000005094 -0.000000996 6 6 0.000000176 -0.000001320 0.000002722 7 6 -0.000005676 -0.000009208 0.000002618 8 6 0.000003033 -0.000002004 0.000001636 9 6 -0.000006623 -0.000003584 0.000004644 10 1 -0.000008355 0.000001052 -0.000002279 11 1 0.000001470 -0.000005784 -0.000000218 12 7 0.000006903 -0.000007593 0.000003652 13 8 -0.000000058 -0.000009098 0.000006640 14 8 -0.000003861 -0.000008139 0.000000164 15 1 -0.000000336 -0.000007048 0.000003849 16 1 -0.000003114 -0.000000684 0.000001043 17 6 0.000004459 0.000002304 -0.000002406 18 6 0.000002720 0.000003134 -0.000002055 19 6 0.000000557 0.000000922 -0.000000243 20 6 -0.000002224 0.000002162 -0.000001868 21 6 0.000000567 0.000000398 -0.000003360 22 1 -0.000002946 0.000003732 -0.000000358 23 1 -0.000001996 0.000001513 -0.000000467 24 8 0.000003087 0.000001469 -0.000002034 25 6 0.000001458 0.000000989 -0.000000424 26 1 0.000002502 0.000000098 -0.000000820 27 1 0.000000248 -0.000001142 0.000000458 28 1 -0.000000407 0.000001901 -0.000000908 29 1 0.000005583 0.000002446 -0.000002491 30 1 0.000006579 0.000005208 -0.000003588 31 1 -0.000003345 0.000003648 0.000000864 32 1 -0.000004442 0.000005481 -0.000001952 33 8 -0.000005080 -0.000003526 -0.000007792 34 1 0.000000931 0.000009722 -0.000001139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015817 RMS 0.000004321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050880 RMS 0.000007047 Search for a saddle point. Step number 2 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00138 0.00367 0.00385 0.00629 0.00758 Eigenvalues --- 0.00897 0.01087 0.01212 0.01300 0.01564 Eigenvalues --- 0.01722 0.01775 0.01806 0.01819 0.01934 Eigenvalues --- 0.02014 0.02045 0.02186 0.02264 0.02466 Eigenvalues --- 0.02593 0.02686 0.02716 0.02824 0.02845 Eigenvalues --- 0.03100 0.05066 0.06671 0.08265 0.08529 Eigenvalues --- 0.08569 0.10344 0.10699 0.10843 0.10896 Eigenvalues --- 0.11400 0.11634 0.11695 0.12305 0.12593 Eigenvalues --- 0.12743 0.12778 0.15652 0.16040 0.16481 Eigenvalues --- 0.17678 0.18070 0.18285 0.18518 0.18795 Eigenvalues --- 0.19194 0.19296 0.19401 0.20307 0.20759 Eigenvalues --- 0.20943 0.21985 0.25509 0.26086 0.26955 Eigenvalues --- 0.28015 0.29119 0.29798 0.29935 0.31815 Eigenvalues --- 0.32245 0.32552 0.32815 0.34036 0.34246 Eigenvalues --- 0.34595 0.35175 0.35195 0.35505 0.35660 Eigenvalues --- 0.35838 0.35867 0.36080 0.36245 0.36604 Eigenvalues --- 0.36914 0.37932 0.38756 0.40569 0.43743 Eigenvalues --- 0.44739 0.45481 0.45787 0.46123 0.46239 Eigenvalues --- 0.48383 0.51195 0.52157 0.54219 0.56460 Eigenvalues --- 0.57823 Eigenvectors required to have negative eigenvalues: D15 D19 D16 D17 D20 1 -0.35813 -0.32753 -0.32321 -0.32203 -0.29261 D18 D1 D4 D3 D2 1 -0.28711 0.27803 0.26614 0.24057 0.23832 RFO step: Lambda0=5.508910597D-10 Lambda=-4.73949233D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068085 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86856 0.00001 0.00000 0.00005 0.00005 2.86860 R2 2.64139 0.00000 0.00000 0.00001 0.00001 2.64140 R3 2.63046 0.00000 0.00000 0.00000 0.00000 2.63046 R4 2.83933 -0.00000 0.00000 0.00002 0.00002 2.83935 R5 2.07723 -0.00000 0.00000 -0.00000 -0.00000 2.07723 R6 2.74981 -0.00000 0.00000 -0.00003 -0.00003 2.74978 R7 2.58843 -0.00001 0.00000 0.00000 0.00000 2.58844 R8 2.05503 0.00000 0.00000 -0.00000 -0.00000 2.05503 R9 2.75711 -0.00000 0.00000 -0.00002 -0.00002 2.75709 R10 2.75073 -0.00001 0.00000 -0.00002 -0.00002 2.75072 R11 2.56161 0.00000 0.00000 0.00001 0.00001 2.56162 R12 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R13 2.69949 0.00000 0.00000 -0.00000 -0.00000 2.69949 R14 2.04286 0.00000 0.00000 0.00001 0.00001 2.04286 R15 2.69451 0.00000 0.00000 -0.00000 -0.00000 2.69450 R16 2.58292 0.00000 0.00000 0.00002 0.00002 2.58293 R17 2.56884 -0.00000 0.00000 0.00000 0.00000 2.56884 R18 2.04353 0.00000 0.00000 0.00000 0.00000 2.04354 R19 2.03831 0.00001 0.00000 0.00000 0.00000 2.03831 R20 2.41474 -0.00000 0.00000 -0.00001 -0.00001 2.41473 R21 2.41476 -0.00001 0.00000 -0.00001 -0.00001 2.41474 R22 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61981 R23 2.04603 0.00000 0.00000 0.00000 0.00000 2.04603 R24 2.64197 -0.00000 0.00000 0.00000 0.00000 2.64197 R25 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 R26 2.63678 -0.00000 0.00000 -0.00000 -0.00000 2.63678 R27 2.58077 0.00000 0.00000 0.00000 0.00000 2.58077 R28 2.63393 0.00000 0.00000 0.00000 0.00000 2.63393 R29 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R30 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R31 2.69741 -0.00000 0.00000 -0.00000 -0.00000 2.69741 R32 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R33 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R34 2.06534 0.00000 0.00000 0.00000 0.00000 2.06535 R35 1.82752 -0.00000 0.00000 -0.00000 -0.00000 1.82752 A1 2.13159 -0.00000 0.00000 -0.00001 -0.00001 2.13158 A2 2.09338 0.00000 0.00000 0.00002 0.00002 2.09340 A3 2.05809 -0.00000 0.00000 -0.00001 -0.00001 2.05808 A4 2.08000 -0.00003 0.00000 -0.00004 -0.00004 2.07996 A5 1.85772 0.00001 0.00000 -0.00004 -0.00004 1.85768 A6 1.94219 0.00001 0.00000 0.00000 0.00000 1.94219 A7 1.85296 0.00001 0.00000 -0.00003 -0.00003 1.85293 A8 1.85568 0.00001 0.00000 0.00011 0.00011 1.85579 A9 1.86302 -0.00001 0.00000 -0.00000 -0.00000 1.86302 A10 2.33152 -0.00005 0.00000 -0.00016 -0.00016 2.33137 A11 1.93744 0.00003 0.00000 0.00010 0.00010 1.93753 A12 2.01422 0.00003 0.00000 0.00006 0.00006 2.01427 A13 2.06271 0.00003 0.00000 0.00006 0.00006 2.06277 A14 2.22409 -0.00003 0.00000 -0.00008 -0.00008 2.22401 A15 1.99638 0.00001 0.00000 0.00002 0.00002 1.99640 A16 2.15038 -0.00001 0.00000 -0.00001 -0.00001 2.15037 A17 2.05222 0.00000 0.00000 0.00001 0.00001 2.05223 A18 2.08058 0.00000 0.00000 0.00000 0.00000 2.08059 A19 2.10594 -0.00000 0.00000 -0.00001 -0.00001 2.10594 A20 2.10520 0.00000 0.00000 0.00001 0.00001 2.10521 A21 2.07204 0.00000 0.00000 -0.00000 -0.00000 2.07204 A22 2.05784 0.00000 0.00000 0.00002 0.00002 2.05785 A23 2.11266 -0.00000 0.00000 -0.00001 -0.00001 2.11264 A24 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A25 2.12252 -0.00000 0.00000 -0.00002 -0.00002 2.12250 A26 2.06440 0.00000 0.00000 0.00002 0.00002 2.06442 A27 2.09626 0.00000 0.00000 -0.00000 -0.00000 2.09626 A28 2.13332 -0.00000 0.00000 -0.00000 -0.00000 2.13332 A29 2.08222 -0.00000 0.00000 -0.00002 -0.00002 2.08220 A30 2.06764 0.00001 0.00000 0.00002 0.00002 2.06766 A31 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A32 2.09723 0.00000 0.00000 -0.00000 -0.00000 2.09722 A33 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A34 2.11411 0.00000 0.00000 0.00001 0.00001 2.11412 A35 2.08495 0.00000 0.00000 0.00001 0.00001 2.08496 A36 2.08412 -0.00000 0.00000 -0.00002 -0.00002 2.08410 A37 2.09946 0.00000 0.00000 -0.00000 -0.00000 2.09946 A38 2.10866 -0.00000 0.00000 -0.00000 -0.00000 2.10866 A39 2.07507 0.00000 0.00000 0.00000 0.00000 2.07507 A40 2.08338 0.00000 0.00000 -0.00000 -0.00000 2.08338 A41 2.02581 -0.00000 0.00000 -0.00000 -0.00000 2.02581 A42 2.17396 -0.00000 0.00000 0.00000 0.00000 2.17396 A43 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 A44 2.11475 -0.00000 0.00000 -0.00000 -0.00000 2.11475 A45 2.08326 0.00000 0.00000 -0.00000 -0.00000 2.08326 A46 2.12593 0.00000 0.00000 0.00001 0.00001 2.12594 A47 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08691 A48 2.07033 0.00000 0.00000 -0.00000 -0.00000 2.07032 A49 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 A50 1.84748 -0.00000 0.00000 0.00000 0.00000 1.84749 A51 1.94037 0.00000 0.00000 0.00001 0.00001 1.94038 A52 1.94066 -0.00000 0.00000 -0.00001 -0.00001 1.94065 A53 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91078 A54 1.91043 -0.00000 0.00000 0.00000 0.00000 1.91043 A55 1.91290 -0.00000 0.00000 -0.00000 -0.00000 1.91290 A56 1.87987 0.00001 0.00000 0.00004 0.00004 1.87991 D1 -1.66723 0.00000 0.00000 -0.00020 -0.00020 -1.66743 D2 2.52476 0.00000 0.00000 -0.00010 -0.00010 2.52466 D3 0.50142 0.00000 0.00000 -0.00007 -0.00007 0.50135 D4 1.49159 0.00000 0.00000 -0.00002 -0.00002 1.49156 D5 -0.59961 0.00000 0.00000 0.00008 0.00008 -0.59953 D6 -2.62295 0.00000 0.00000 0.00011 0.00011 -2.62284 D7 3.13786 0.00000 0.00000 0.00024 0.00024 3.13810 D8 0.00083 0.00000 0.00000 0.00026 0.00026 0.00110 D9 -0.02063 0.00000 0.00000 0.00007 0.00007 -0.02056 D10 3.12553 0.00000 0.00000 0.00009 0.00009 3.12562 D11 -3.13261 -0.00000 0.00000 -0.00026 -0.00026 -3.13286 D12 0.00363 -0.00000 0.00000 -0.00020 -0.00020 0.00343 D13 0.02550 -0.00000 0.00000 -0.00009 -0.00009 0.02541 D14 -3.12145 -0.00000 0.00000 -0.00003 -0.00003 -3.12148 D15 0.17306 -0.00000 0.00000 0.00006 0.00006 0.17311 D16 -2.96342 0.00000 0.00000 0.00058 0.00058 -2.96284 D17 2.26667 -0.00000 0.00000 -0.00005 -0.00005 2.26662 D18 -0.86981 -0.00000 0.00000 0.00047 0.00047 -0.86934 D19 -2.03700 -0.00000 0.00000 -0.00002 -0.00002 -2.03702 D20 1.10971 0.00000 0.00000 0.00050 0.00050 1.11021 D21 1.09065 0.00001 0.00000 -0.00010 -0.00010 1.09055 D22 -2.90202 -0.00001 0.00000 -0.00006 -0.00006 -2.90208 D23 -0.92942 0.00000 0.00000 -0.00005 -0.00005 -0.92948 D24 -3.12853 0.00001 0.00000 0.00079 0.00079 -3.12774 D25 0.00826 0.00001 0.00000 0.00074 0.00074 0.00900 D26 0.00777 0.00001 0.00000 0.00026 0.00026 0.00803 D27 -3.13862 0.00000 0.00000 0.00021 0.00021 -3.13841 D28 3.13884 -0.00000 0.00000 -0.00028 -0.00028 3.13856 D29 -0.00302 -0.00000 0.00000 -0.00014 -0.00014 -0.00316 D30 0.00143 -0.00000 0.00000 -0.00024 -0.00024 0.00120 D31 -3.14043 0.00000 0.00000 -0.00009 -0.00009 -3.14053 D32 -3.13854 0.00000 0.00000 0.00021 0.00021 -3.13833 D33 0.00627 0.00000 0.00000 0.00029 0.00029 0.00656 D34 -0.00159 0.00000 0.00000 0.00016 0.00016 -0.00143 D35 -3.13997 0.00000 0.00000 0.00024 0.00024 -3.13972 D36 -0.00064 0.00000 0.00000 0.00012 0.00012 -0.00052 D37 3.13954 0.00000 0.00000 0.00018 0.00018 3.13971 D38 3.14123 -0.00000 0.00000 -0.00002 -0.00002 3.14120 D39 -0.00178 0.00000 0.00000 0.00003 0.00003 -0.00175 D40 -0.00010 0.00000 0.00000 0.00008 0.00008 -0.00002 D41 -3.14035 0.00000 0.00000 0.00002 0.00002 -3.14033 D42 -3.14030 -0.00000 0.00000 0.00003 0.00003 -3.14028 D43 0.00263 -0.00000 0.00000 -0.00003 -0.00003 0.00259 D44 -0.00008 -0.00000 0.00000 -0.00015 -0.00015 -0.00023 D45 3.14107 0.00000 0.00000 -0.00014 -0.00014 3.14092 D46 3.14018 -0.00000 0.00000 -0.00009 -0.00009 3.14008 D47 -0.00187 0.00000 0.00000 -0.00008 -0.00008 -0.00195 D48 -3.13470 0.00000 0.00000 0.00013 0.00013 -3.13457 D49 0.00769 -0.00000 0.00000 0.00013 0.00013 0.00782 D50 0.00827 0.00000 0.00000 0.00007 0.00007 0.00834 D51 -3.13252 -0.00000 0.00000 0.00007 0.00007 -3.13245 D52 0.00099 0.00000 0.00000 0.00003 0.00003 0.00101 D53 3.13938 0.00000 0.00000 -0.00005 -0.00005 3.13933 D54 -3.14015 -0.00000 0.00000 0.00001 0.00001 -3.14014 D55 -0.00175 -0.00000 0.00000 -0.00006 -0.00006 -0.00182 D56 0.00335 0.00000 0.00000 0.00002 0.00002 0.00337 D57 -3.13967 -0.00000 0.00000 -0.00000 -0.00000 -3.13967 D58 3.14038 0.00000 0.00000 -0.00001 -0.00001 3.14037 D59 -0.00264 -0.00000 0.00000 -0.00003 -0.00003 -0.00267 D60 0.00981 -0.00000 0.00000 -0.00008 -0.00008 0.00973 D61 -3.14067 -0.00000 0.00000 -0.00007 -0.00007 -3.14074 D62 -3.13038 -0.00000 0.00000 -0.00006 -0.00006 -3.13044 D63 0.00232 -0.00000 0.00000 -0.00004 -0.00004 0.00227 D64 -0.00516 0.00000 0.00000 0.00006 0.00006 -0.00510 D65 3.12621 0.00000 0.00000 0.00005 0.00005 3.12626 D66 -3.13706 0.00000 0.00000 0.00004 0.00004 -3.13702 D67 -0.00569 0.00000 0.00000 0.00003 0.00003 -0.00566 D68 3.13859 0.00000 0.00000 0.00020 0.00020 3.13879 D69 -0.01241 0.00000 0.00000 0.00022 0.00022 -0.01219 D70 -0.01287 0.00000 0.00000 0.00003 0.00003 -0.01285 D71 3.13403 -0.00000 0.00000 -0.00003 -0.00003 3.13400 D72 3.13876 0.00000 0.00000 0.00004 0.00004 3.13880 D73 0.00247 -0.00000 0.00000 -0.00002 -0.00002 0.00245 D74 -3.13329 -0.00000 0.00000 -0.00010 -0.00010 -3.13339 D75 -1.05983 0.00000 0.00000 -0.00009 -0.00009 -1.05992 D76 1.07670 0.00000 0.00000 -0.00010 -0.00010 1.07660 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003987 0.001800 NO RMS Displacement 0.000681 0.001200 YES Predicted change in Energy=-2.342202D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001985 -0.003733 0.002326 2 6 0 -0.000724 -0.007909 1.520318 3 6 0 1.311567 0.015700 2.251692 4 6 0 2.608557 0.213081 1.857927 5 6 0 3.654639 0.146460 2.872781 6 6 0 4.969897 0.322367 2.595884 7 6 0 5.404206 0.587709 1.261117 8 6 0 4.412904 0.660310 0.238788 9 6 0 3.093038 0.484214 0.512347 10 1 0 2.386172 0.552002 -0.299556 11 1 0 4.734876 0.861507 -0.773767 12 7 0 6.728485 0.764899 0.972831 13 8 0 7.100880 1.009194 -0.224861 14 8 0 7.603637 0.686336 1.900613 15 1 0 5.710341 0.265743 3.381489 16 1 0 3.351002 -0.054235 3.894799 17 6 0 -0.139797 1.174013 -0.737727 18 6 0 -0.134023 1.154262 -2.123920 19 6 0 0.006961 -0.054946 -2.811336 20 6 0 0.129974 -1.242409 -2.089029 21 6 0 0.116370 -1.202119 -0.695862 22 1 0 0.205806 -2.134462 -0.148019 23 1 0 0.226315 -2.194872 -2.590742 24 8 0 0.002184 0.025590 -4.174635 25 6 0 0.146606 -1.180910 -4.923629 26 1 0 0.124118 -0.885529 -5.969852 27 1 0 1.098551 -1.670645 -4.703568 28 1 0 -0.676169 -1.871643 -4.722541 29 1 0 -0.239456 2.070503 -2.692550 30 1 0 -0.248722 2.118609 -0.219904 31 1 0 1.169524 -0.170544 3.313644 32 1 0 -0.506627 -0.933610 1.829233 33 8 0 -0.785372 1.096134 2.052099 34 1 0 -1.699923 0.973304 1.762698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517999 0.000000 3 C 2.604888 1.502521 0.000000 4 C 3.210170 2.640296 1.369742 0.000000 5 C 4.651126 3.900597 2.427517 1.458991 0.000000 6 C 5.617161 5.096371 3.687261 2.476379 1.355551 7 C 5.582227 5.443823 4.249486 2.883086 2.419328 8 C 4.470807 4.644238 3.753079 2.465217 2.788714 9 C 3.174490 3.290829 2.533470 1.455618 2.449719 10 H 2.470479 3.053312 2.819798 2.195235 3.440523 11 H 4.877378 5.333350 4.646272 3.444925 3.869821 12 N 6.843384 6.795530 5.616029 4.249907 3.666170 13 O 7.178324 7.383287 6.374676 5.015254 4.713415 14 O 7.869256 7.645450 6.337442 5.017631 4.102581 15 H 6.642442 6.012911 4.548426 3.456165 2.121067 16 H 5.137745 4.107843 2.619922 2.184383 1.084894 17 C 1.397768 2.552460 3.519201 3.900546 5.337545 18 C 2.424729 3.827386 4.746792 4.925716 6.351114 19 C 2.814142 4.331916 5.228885 5.351837 6.756871 20 C 2.434235 3.816865 4.671280 4.882652 6.242738 21 C 1.391978 2.520179 3.405826 3.838701 5.203193 22 H 2.146110 2.710762 3.406539 3.912542 5.120769 23 H 3.402530 4.662099 5.432639 5.591420 6.861875 24 O 4.177066 5.695053 6.558373 6.574203 7.938584 25 C 5.066839 6.551495 7.367104 7.348055 8.651717 26 H 6.038243 7.542444 8.355599 8.285742 9.577147 27 H 5.112261 6.535278 7.159942 6.991549 8.199788 28 H 5.125230 6.550040 7.493536 7.644479 8.973157 29 H 3.408989 4.703727 5.574353 5.680496 7.059662 30 H 2.148162 2.758977 3.600765 4.014033 5.356332 31 H 3.516403 2.147545 1.087477 2.082569 2.543746 32 H 2.111142 1.099221 2.094156 3.319653 4.423989 33 O 2.454582 1.455121 2.367346 3.512298 4.614011 34 H 2.633724 1.977070 3.197685 4.376071 5.530577 6 7 8 9 10 6 C 0.000000 7 C 1.428508 0.000000 8 C 2.445476 1.425870 0.000000 9 C 2.808901 2.431638 1.359371 0.000000 10 H 3.887409 3.397868 2.099807 1.078630 0.000000 11 H 3.420593 2.159564 1.081394 2.119450 2.416005 12 N 2.433674 1.366828 2.431393 3.675228 4.529898 13 O 3.601309 2.294446 2.749892 4.108756 4.737413 14 O 2.748175 2.292636 3.597654 4.723732 5.663986 15 H 1.081035 2.166416 3.422805 3.889727 4.968112 16 H 2.109462 3.400591 3.873581 3.434743 4.346382 17 C 6.160134 5.922424 4.684503 3.534082 2.638070 18 C 7.001329 6.515477 5.147905 4.220521 3.168975 19 C 7.349227 6.791769 5.406217 4.567432 3.512558 20 C 6.915330 6.510785 5.232835 4.304431 3.393015 21 C 6.059404 5.915611 4.775188 3.628228 2.895859 22 H 6.021758 6.034835 5.065574 3.953436 3.463242 23 H 7.465866 7.027811 5.803950 5.002476 4.178496 24 O 8.402749 7.684089 6.271812 5.633073 4.580038 25 C 9.059087 8.307915 6.945642 6.403431 5.422240 26 H 9.915263 9.073956 7.702631 7.260137 6.271813 27 H 8.499496 7.695212 6.391023 5.985579 5.098377 28 H 9.500057 8.878261 7.544815 6.867389 5.900405 29 H 7.626328 7.048480 5.676781 4.888067 3.863442 30 H 6.195896 6.040916 4.905893 3.791411 3.066475 31 H 3.898843 4.766586 4.545830 3.460619 3.880402 32 H 5.670763 6.129854 5.410350 4.086809 3.886781 33 O 5.832456 6.260593 5.522691 4.217506 3.985606 34 H 6.753104 7.132244 6.307687 4.977456 4.596363 11 12 13 14 15 11 H 0.000000 12 N 2.652247 0.000000 13 O 2.433328 1.277820 0.000000 14 O 3.925911 1.277827 2.207859 0.000000 15 H 4.309596 2.662218 3.935998 2.440177 0.000000 16 H 4.954715 4.540513 5.671337 4.755011 2.435642 17 C 4.884814 7.089900 7.260690 8.195087 7.212282 18 C 5.061107 7.538932 7.481397 8.734255 8.078093 19 C 5.229221 7.756993 7.625348 8.970031 8.425109 20 C 5.230822 7.546165 7.558992 8.688667 7.958742 21 C 5.059173 7.097448 7.341331 8.146602 7.076151 22 H 5.466248 7.225506 7.578293 8.178123 6.965508 23 H 5.741949 7.983578 7.945004 9.104862 8.473294 24 O 5.887533 8.502124 8.182890 9.753323 9.472895 25 C 6.514986 9.048510 8.673921 10.279309 10.100640 26 H 7.163137 9.723293 9.234182 10.970788 10.953488 27 H 5.922668 8.357604 7.954138 9.564869 9.507173 28 H 7.234800 9.706571 9.434556 10.907090 10.537135 29 H 5.466935 7.980715 7.816419 9.193866 8.692019 30 H 5.169460 7.206702 7.432865 8.258786 7.205107 31 H 5.521213 6.103810 7.006696 6.642945 4.562232 32 H 6.121390 7.480989 8.115908 8.270775 6.519098 33 O 6.205942 7.598196 8.208842 8.400379 6.682149 34 H 6.917571 8.467902 9.022517 9.309006 7.617948 16 17 18 19 20 16 H 0.000000 17 C 5.929130 0.000000 18 C 7.059097 1.386345 0.000000 19 C 7.493655 2.414898 1.398071 0.000000 20 C 6.898766 2.781706 2.411420 1.395324 0.000000 21 C 5.731898 2.390267 2.766691 2.408985 1.393816 22 H 5.528470 3.378343 3.851672 3.384846 2.137529 23 H 7.510542 3.862264 3.400656 2.162420 1.080825 24 O 8.737089 3.626482 2.344757 1.365684 2.444157 25 C 9.449985 4.811388 3.656521 2.397723 2.835315 26 H 10.412261 5.629076 4.361030 3.267999 3.897202 27 H 9.034281 5.035224 4.019195 2.717093 2.820876 28 H 9.683988 5.044051 4.025277 2.723923 2.825100 29 H 7.797376 2.152895 1.083492 2.142981 3.387640 30 H 5.883030 1.082713 2.137381 3.391937 3.864386 31 H 2.260556 4.464949 5.746430 6.235407 5.605215 32 H 4.463314 3.341544 4.486141 4.750863 3.981632 33 O 4.672096 2.864606 4.226911 5.060216 4.843097 34 H 5.577951 2.954049 4.194114 4.989243 4.805592 21 22 23 24 25 21 C 0.000000 22 H 1.085078 0.000000 23 H 2.142013 2.443557 0.000000 24 O 3.690823 4.573940 2.736677 0.000000 25 C 4.227928 4.870238 2.544962 1.427407 0.000000 26 H 5.283490 5.954851 3.625356 2.016881 1.087354 27 H 4.152819 4.665313 2.345131 2.087823 1.092917 28 H 4.158188 4.666177 2.337417 2.088027 1.092935 29 H 3.850121 4.935041 4.291938 2.537053 3.962126 30 H 3.374472 4.277894 4.944962 4.481471 5.759178 31 H 4.271934 4.094977 6.312632 7.581259 8.361810 32 H 2.614636 2.420564 4.654478 6.101261 6.788888 33 O 3.694103 4.032332 5.780157 6.366988 7.396911 34 H 3.751787 4.115927 5.718407 6.248781 7.263420 26 27 28 29 30 26 H 0.000000 27 H 1.780282 0.000000 28 H 1.780074 1.786166 0.000000 29 H 4.428434 4.453162 4.455569 0.000000 30 H 6.498135 6.023026 6.031465 2.473131 0.000000 31 H 9.369492 8.156656 8.419062 6.563680 4.442703 32 H 7.824696 6.767370 6.620755 5.435310 3.685311 33 O 8.312994 7.539448 7.396985 4.874333 2.548617 34 H 8.159334 7.525591 7.155427 4.815189 2.710797 31 32 33 34 31 H 0.000000 32 H 2.365424 0.000000 33 O 2.649073 2.060880 0.000000 34 H 3.456523 2.250489 0.967079 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.912054 1.282773 -0.080993 2 6 0 1.091892 2.547360 -0.261200 3 6 0 -0.399743 2.438573 -0.405281 4 6 0 -1.291321 1.411044 -0.245703 5 6 0 -2.703605 1.679001 -0.495317 6 6 0 -3.671018 0.737536 -0.371725 7 6 0 -3.343236 -0.596924 0.018675 8 6 0 -1.973279 -0.900794 0.271630 9 6 0 -1.000201 0.040404 0.148529 10 1 0 0.019579 -0.244396 0.354394 11 1 0 -1.718365 -1.909009 0.568169 12 7 0 -4.312169 -1.552753 0.144290 13 8 0 -4.004337 -2.740282 0.501836 14 8 0 -5.533556 -1.264352 -0.096295 15 1 0 -4.705887 0.982688 -0.565591 16 1 0 -2.978973 2.685076 -0.793610 17 6 0 2.289725 0.815167 1.180937 18 6 0 3.035639 -0.344898 1.321702 19 6 0 3.429696 -1.071076 0.193879 20 6 0 3.075072 -0.610755 -1.074693 21 6 0 2.329536 0.560708 -1.195414 22 1 0 2.067469 0.909980 -2.188754 23 1 0 3.376264 -1.141539 -1.966732 24 8 0 4.160398 -2.199985 0.432065 25 6 0 4.584522 -2.979216 -0.686152 26 1 0 5.133841 -3.820609 -0.270644 27 1 0 3.728983 -3.348722 -1.257104 28 1 0 5.242093 -2.403403 -1.342312 29 1 0 3.324133 -0.703732 2.302499 30 1 0 1.991239 1.365794 2.064103 31 1 0 -0.833066 3.390186 -0.704063 32 1 0 1.454371 3.024496 -1.182740 33 8 0 1.330679 3.490355 0.820982 34 1 0 2.263627 3.743171 0.790407 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4826466 0.1773819 0.1388391 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1437.5010974222 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 34. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.14D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 7.82D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/238228/Gau-107471.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000007 -0.000009 -0.000003 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= 21290688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2141. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1677 754. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2141. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1534 1096. Error on total polarization charges = 0.02395 SCF Done: E(RB3LYP) = -935.970044449 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 -0.000000483 0.000003421 -0.000001299 2 6 -0.000001102 0.000003618 -0.000001687 3 6 -0.000002472 0.000001997 -0.000000234 4 6 -0.000000849 -0.000000326 0.000000447 5 6 -0.000002382 -0.000001506 0.000001289 6 6 -0.000001596 -0.000003912 0.000002112 7 6 -0.000000362 -0.000005252 0.000002491 8 6 0.000000904 -0.000004116 0.000001742 9 6 0.000000311 -0.000001882 0.000000683 10 1 0.000001199 -0.000001340 0.000000102 11 1 0.000001883 -0.000005182 0.000001832 12 7 0.000000596 -0.000007702 0.000003312 13 8 0.000001456 -0.000008927 0.000003495 14 8 -0.000000649 -0.000008859 0.000004151 15 1 -0.000002392 -0.000004711 0.000002866 16 1 -0.000003296 -0.000000617 0.000001201 17 6 0.000001984 0.000003040 -0.000002062 18 6 0.000003292 0.000002417 -0.000002023 19 6 0.000001808 0.000001805 -0.000001315 20 6 -0.000000753 0.000002023 -0.000000614 21 6 -0.000001788 0.000002793 -0.000000661 22 1 -0.000003709 0.000002765 -0.000000167 23 1 -0.000001996 0.000001611 -0.000000104 24 8 0.000002962 0.000001197 -0.000001310 25 6 0.000001470 0.000000571 -0.000000699 26 1 0.000002762 0.000000133 -0.000000829 27 1 0.000000493 -0.000000918 0.000000248 28 1 0.000000163 0.000002083 -0.000000971 29 1 0.000005273 0.000002298 -0.000002504 30 1 0.000003590 0.000003480 -0.000002548 31 1 -0.000002999 0.000002688 -0.000000258 32 1 -0.000003289 0.000005016 -0.000001099 33 8 -0.000000018 0.000005430 -0.000002589 34 1 -0.000000013 0.000006861 -0.000002997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008927 RMS 0.000002829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001505 RMS 0.000000283 Search for a saddle point. Step number 3 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.00122 0.00368 0.00381 0.00626 0.00759 Eigenvalues --- 0.00906 0.01096 0.01215 0.01299 0.01557 Eigenvalues --- 0.01722 0.01774 0.01809 0.01829 0.01934 Eigenvalues --- 0.02014 0.02045 0.02186 0.02278 0.02466 Eigenvalues --- 0.02593 0.02685 0.02715 0.02824 0.02845 Eigenvalues --- 0.03100 0.05066 0.06671 0.08267 0.08529 Eigenvalues --- 0.08569 0.10344 0.10699 0.10843 0.10896 Eigenvalues --- 0.11400 0.11634 0.11695 0.12305 0.12593 Eigenvalues --- 0.12743 0.12778 0.15652 0.16040 0.16481 Eigenvalues --- 0.17678 0.18070 0.18285 0.18518 0.18794 Eigenvalues --- 0.19194 0.19296 0.19401 0.20307 0.20759 Eigenvalues --- 0.20943 0.21985 0.25510 0.26086 0.26955 Eigenvalues --- 0.28015 0.29119 0.29798 0.29935 0.31815 Eigenvalues --- 0.32245 0.32552 0.32815 0.34036 0.34247 Eigenvalues --- 0.34595 0.35175 0.35195 0.35505 0.35660 Eigenvalues --- 0.35839 0.35867 0.36080 0.36245 0.36604 Eigenvalues --- 0.36914 0.37932 0.38756 0.40569 0.43743 Eigenvalues --- 0.44739 0.45491 0.45788 0.46123 0.46239 Eigenvalues --- 0.48383 0.51195 0.52157 0.54219 0.56474 Eigenvalues --- 0.57825 Eigenvectors required to have negative eigenvalues: D15 D19 D17 D16 D20 1 -0.35817 -0.32922 -0.32450 -0.31586 -0.28691 D18 D1 D4 D3 D2 1 -0.28219 0.27936 0.26836 0.24395 0.24212 RFO step: Lambda0=3.585963272D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86860 -0.00000 0.00000 0.00000 0.00000 2.86861 R2 2.64140 0.00000 0.00000 -0.00000 -0.00000 2.64140 R3 2.63046 -0.00000 0.00000 0.00000 0.00000 2.63046 R4 2.83935 0.00000 0.00000 -0.00000 -0.00000 2.83935 R5 2.07723 -0.00000 0.00000 -0.00000 -0.00000 2.07723 R6 2.74978 0.00000 0.00000 0.00000 0.00000 2.74978 R7 2.58844 0.00000 0.00000 0.00000 0.00000 2.58844 R8 2.05503 0.00000 0.00000 -0.00000 -0.00000 2.05503 R9 2.75709 -0.00000 0.00000 -0.00000 -0.00000 2.75709 R10 2.75072 0.00000 0.00000 -0.00000 -0.00000 2.75072 R11 2.56162 -0.00000 0.00000 0.00000 0.00000 2.56162 R12 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R13 2.69949 -0.00000 0.00000 -0.00000 -0.00000 2.69949 R14 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R15 2.69450 -0.00000 0.00000 -0.00000 -0.00000 2.69450 R16 2.58293 -0.00000 0.00000 0.00000 0.00000 2.58293 R17 2.56884 0.00000 0.00000 0.00000 0.00000 2.56884 R18 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R19 2.03831 -0.00000 0.00000 0.00000 0.00000 2.03832 R20 2.41473 -0.00000 0.00000 -0.00000 -0.00000 2.41473 R21 2.41474 -0.00000 0.00000 -0.00000 -0.00000 2.41474 R22 2.61981 -0.00000 0.00000 0.00000 0.00000 2.61982 R23 2.04603 -0.00000 0.00000 -0.00000 -0.00000 2.04603 R24 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R25 2.04750 -0.00000 0.00000 0.00000 0.00000 2.04750 R26 2.63678 0.00000 0.00000 0.00000 0.00000 2.63678 R27 2.58077 -0.00000 0.00000 0.00000 0.00000 2.58077 R28 2.63393 0.00000 0.00000 -0.00000 -0.00000 2.63393 R29 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R30 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R31 2.69741 -0.00000 0.00000 -0.00000 -0.00000 2.69741 R32 2.05480 -0.00000 0.00000 0.00000 0.00000 2.05480 R33 2.06531 -0.00000 0.00000 0.00000 0.00000 2.06531 R34 2.06535 -0.00000 0.00000 0.00000 0.00000 2.06535 R35 1.82752 0.00000 0.00000 0.00000 0.00000 1.82752 A1 2.13158 -0.00000 0.00000 0.00001 0.00001 2.13159 A2 2.09340 0.00000 0.00000 -0.00000 -0.00000 2.09340 A3 2.05808 0.00000 0.00000 -0.00000 -0.00000 2.05808 A4 2.07996 0.00000 0.00000 -0.00000 -0.00000 2.07995 A5 1.85768 0.00000 0.00000 -0.00000 -0.00000 1.85768 A6 1.94219 -0.00000 0.00000 0.00000 0.00000 1.94220 A7 1.85293 -0.00000 0.00000 -0.00000 -0.00000 1.85293 A8 1.85579 -0.00000 0.00000 0.00001 0.00001 1.85579 A9 1.86302 -0.00000 0.00000 -0.00000 -0.00000 1.86301 A10 2.33137 0.00000 0.00000 -0.00001 -0.00001 2.33136 A11 1.93753 -0.00000 0.00000 0.00001 0.00001 1.93754 A12 2.01427 -0.00000 0.00000 -0.00000 -0.00000 2.01427 A13 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 A14 2.22401 0.00000 0.00000 -0.00000 -0.00000 2.22401 A15 1.99640 -0.00000 0.00000 0.00000 0.00000 1.99640 A16 2.15037 0.00000 0.00000 -0.00000 -0.00000 2.15037 A17 2.05223 -0.00000 0.00000 0.00000 0.00000 2.05223 A18 2.08059 -0.00000 0.00000 -0.00000 -0.00000 2.08059 A19 2.10594 0.00000 0.00000 -0.00000 -0.00000 2.10594 A20 2.10521 -0.00000 0.00000 0.00000 0.00000 2.10521 A21 2.07204 -0.00000 0.00000 0.00000 0.00000 2.07204 A22 2.05785 -0.00000 0.00000 0.00000 0.00000 2.05785 A23 2.11264 0.00000 0.00000 -0.00000 -0.00000 2.11264 A24 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A25 2.12250 0.00000 0.00000 -0.00000 -0.00000 2.12250 A26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 A27 2.09626 0.00000 0.00000 0.00000 0.00000 2.09626 A28 2.13332 -0.00000 0.00000 -0.00000 -0.00000 2.13332 A29 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A30 2.06766 -0.00000 0.00000 0.00000 0.00000 2.06767 A31 2.09998 -0.00000 0.00000 0.00000 0.00000 2.09998 A32 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A33 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A34 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A35 2.08496 -0.00000 0.00000 -0.00000 -0.00000 2.08496 A36 2.08410 -0.00000 0.00000 0.00000 0.00000 2.08410 A37 2.09946 -0.00000 0.00000 0.00000 0.00000 2.09946 A38 2.10866 0.00000 0.00000 -0.00000 -0.00000 2.10866 A39 2.07507 0.00000 0.00000 0.00000 0.00000 2.07507 A40 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A41 2.02581 -0.00000 0.00000 0.00000 0.00000 2.02581 A42 2.17396 0.00000 0.00000 -0.00000 -0.00000 2.17396 A43 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 A44 2.11475 -0.00000 0.00000 -0.00000 -0.00000 2.11475 A45 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A46 2.12594 -0.00000 0.00000 0.00000 0.00000 2.12594 A47 2.08691 0.00000 0.00000 -0.00000 -0.00000 2.08691 A48 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A49 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 A50 1.84749 -0.00000 0.00000 -0.00000 -0.00000 1.84749 A51 1.94038 0.00000 0.00000 0.00000 0.00000 1.94038 A52 1.94065 -0.00000 0.00000 0.00000 0.00000 1.94065 A53 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A54 1.91043 0.00000 0.00000 -0.00000 -0.00000 1.91043 A55 1.91290 0.00000 0.00000 -0.00000 -0.00000 1.91290 A56 1.87991 0.00000 0.00000 0.00000 0.00000 1.87991 D1 -1.66743 0.00000 0.00000 -0.00016 -0.00016 -1.66759 D2 2.52466 -0.00000 0.00000 -0.00015 -0.00015 2.52451 D3 0.50135 -0.00000 0.00000 -0.00015 -0.00015 0.50120 D4 1.49156 0.00000 0.00000 -0.00016 -0.00016 1.49141 D5 -0.59953 -0.00000 0.00000 -0.00015 -0.00015 -0.59967 D6 -2.62284 0.00000 0.00000 -0.00015 -0.00015 -2.62299 D7 3.13810 0.00000 0.00000 0.00001 0.00001 3.13810 D8 0.00110 0.00000 0.00000 0.00001 0.00001 0.00111 D9 -0.02056 -0.00000 0.00000 0.00000 0.00000 -0.02056 D10 3.12562 0.00000 0.00000 0.00001 0.00001 3.12563 D11 -3.13286 -0.00000 0.00000 -0.00001 -0.00001 -3.13287 D12 0.00343 -0.00000 0.00000 -0.00001 -0.00001 0.00342 D13 0.02541 0.00000 0.00000 -0.00000 -0.00000 0.02540 D14 -3.12148 0.00000 0.00000 -0.00000 -0.00000 -3.12149 D15 0.17311 -0.00000 0.00000 0.00019 0.00019 0.17330 D16 -2.96284 -0.00000 0.00000 0.00014 0.00014 -2.96270 D17 2.26662 0.00000 0.00000 0.00018 0.00018 2.26680 D18 -0.86934 -0.00000 0.00000 0.00013 0.00013 -0.86920 D19 -2.03702 -0.00000 0.00000 0.00018 0.00018 -2.03684 D20 1.11021 -0.00000 0.00000 0.00013 0.00013 1.11034 D21 1.09055 -0.00000 0.00000 0.00005 0.00005 1.09060 D22 -2.90208 0.00000 0.00000 0.00005 0.00005 -2.90203 D23 -0.92948 -0.00000 0.00000 0.00005 0.00005 -0.92943 D24 -3.12774 -0.00000 0.00000 -0.00005 -0.00005 -3.12779 D25 0.00900 -0.00000 0.00000 -0.00004 -0.00004 0.00896 D26 0.00803 -0.00000 0.00000 -0.00000 -0.00000 0.00803 D27 -3.13841 -0.00000 0.00000 0.00001 0.00001 -3.13841 D28 3.13856 0.00000 0.00000 0.00001 0.00001 3.13857 D29 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D30 0.00120 0.00000 0.00000 0.00001 0.00001 0.00120 D31 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D32 -3.13833 -0.00000 0.00000 -0.00001 -0.00001 -3.13834 D33 0.00656 -0.00000 0.00000 -0.00002 -0.00002 0.00654 D34 -0.00143 -0.00000 0.00000 -0.00001 -0.00001 -0.00144 D35 -3.13972 -0.00000 0.00000 -0.00001 -0.00001 -3.13974 D36 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 D37 3.13971 -0.00000 0.00000 -0.00001 -0.00001 3.13971 D38 3.14120 0.00000 0.00000 0.00001 0.00001 3.14121 D39 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D40 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D41 -3.14033 0.00000 0.00000 0.00001 0.00001 -3.14033 D42 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14027 D43 0.00259 0.00000 0.00000 0.00001 0.00001 0.00261 D44 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D45 3.14092 0.00000 0.00000 0.00001 0.00001 3.14093 D46 3.14008 -0.00000 0.00000 -0.00001 -0.00001 3.14008 D47 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D48 -3.13457 -0.00000 0.00000 0.00002 0.00002 -3.13455 D49 0.00782 0.00000 0.00000 0.00002 0.00002 0.00784 D50 0.00834 0.00000 0.00000 0.00003 0.00003 0.00837 D51 -3.13245 0.00000 0.00000 0.00003 0.00003 -3.13242 D52 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00102 D53 3.13933 0.00000 0.00000 0.00001 0.00001 3.13934 D54 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D55 -0.00182 0.00000 0.00000 0.00001 0.00001 -0.00181 D56 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D57 -3.13967 0.00000 0.00000 -0.00000 -0.00000 -3.13967 D58 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D59 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D60 0.00973 -0.00000 0.00000 -0.00000 -0.00000 0.00973 D61 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D62 -3.13044 0.00000 0.00000 -0.00000 -0.00000 -3.13045 D63 0.00227 -0.00000 0.00000 -0.00000 -0.00000 0.00227 D64 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D65 3.12626 -0.00000 0.00000 0.00000 0.00000 3.12626 D66 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 D67 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D68 3.13879 0.00000 0.00000 0.00001 0.00001 3.13880 D69 -0.01219 0.00000 0.00000 0.00001 0.00001 -0.01219 D70 -0.01285 -0.00000 0.00000 0.00000 0.00000 -0.01284 D71 3.13400 -0.00000 0.00000 0.00000 0.00000 3.13400 D72 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D73 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D74 -3.13339 -0.00000 0.00000 -0.00001 -0.00001 -3.13340 D75 -1.05992 -0.00000 0.00000 -0.00001 -0.00001 -1.05993 D76 1.07660 0.00000 0.00000 -0.00001 -0.00001 1.07660 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000475 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy= 8.442093D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.518 -DE/DX = 0.0 ! ! R2 R(1,17) 1.3978 -DE/DX = 0.0 ! ! R3 R(1,21) 1.392 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5025 -DE/DX = 0.0 ! ! R5 R(2,32) 1.0992 -DE/DX = 0.0 ! ! R6 R(2,33) 1.4551 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3697 -DE/DX = 0.0 ! ! R8 R(3,31) 1.0875 -DE/DX = 0.0 ! ! R9 R(4,5) 1.459 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4556 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3556 -DE/DX = 0.0 ! ! R12 R(5,16) 1.0849 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4285 -DE/DX = 0.0 ! ! R14 R(6,15) 1.081 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4259 -DE/DX = 0.0 ! ! R16 R(7,12) 1.3668 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3594 -DE/DX = 0.0 ! ! R18 R(8,11) 1.0814 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0786 -DE/DX = 0.0 ! ! R20 R(12,13) 1.2778 -DE/DX = 0.0 ! ! R21 R(12,14) 1.2778 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3863 -DE/DX = 0.0 ! ! R23 R(17,30) 1.0827 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3981 -DE/DX = 0.0 ! ! R25 R(18,29) 1.0835 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3953 -DE/DX = 0.0 ! ! R27 R(19,24) 1.3657 -DE/DX = 0.0 ! ! R28 R(20,21) 1.3938 -DE/DX = 0.0 ! ! R29 R(20,23) 1.0808 -DE/DX = 0.0 ! ! R30 R(21,22) 1.0851 -DE/DX = 0.0 ! ! R31 R(24,25) 1.4274 -DE/DX = 0.0 ! ! R32 R(25,26) 1.0874 -DE/DX = 0.0 ! ! R33 R(25,27) 1.0929 -DE/DX = 0.0 ! ! R34 R(25,28) 1.0929 -DE/DX = 0.0 ! ! R35 R(33,34) 0.9671 -DE/DX = 0.0 ! ! A1 A(2,1,17) 122.1306 -DE/DX = 0.0 ! ! A2 A(2,1,21) 119.943 -DE/DX = 0.0 ! ! A3 A(17,1,21) 117.9192 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.1728 -DE/DX = 0.0 ! ! A5 A(1,2,32) 106.4372 -DE/DX = 0.0 ! ! A6 A(1,2,33) 111.2795 -DE/DX = 0.0 ! ! A7 A(3,2,32) 106.1651 -DE/DX = 0.0 ! ! A8 A(3,2,33) 106.3288 -DE/DX = 0.0 ! ! A9 A(32,2,33) 106.743 -DE/DX = 0.0 ! ! A10 A(2,3,4) 133.5775 -DE/DX = 0.0 ! ! A11 A(2,3,31) 111.0123 -DE/DX = 0.0 ! ! A12 A(4,3,31) 115.4094 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.188 -DE/DX = 0.0 ! ! A14 A(3,4,9) 127.4263 -DE/DX = 0.0 ! ! A15 A(5,4,9) 114.3852 -DE/DX = 0.0 ! ! A16 A(4,5,6) 123.207 -DE/DX = 0.0 ! ! A17 A(4,5,16) 117.5842 -DE/DX = 0.0 ! ! A18 A(6,5,16) 119.2088 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.6612 -DE/DX = 0.0 ! ! A20 A(5,6,15) 120.6197 -DE/DX = 0.0 ! ! A21 A(7,6,15) 118.719 -DE/DX = 0.0 ! ! A22 A(6,7,8) 117.9062 -DE/DX = 0.0 ! ! A23 A(6,7,12) 121.0456 -DE/DX = 0.0 ! ! A24 A(8,7,12) 121.0482 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.6104 -DE/DX = 0.0 ! ! A26 A(7,8,11) 118.2827 -DE/DX = 0.0 ! ! A27 A(9,8,11) 120.107 -DE/DX = 0.0 ! ! A28 A(4,9,8) 122.23 -DE/DX = 0.0 ! ! A29 A(4,9,10) 119.3013 -DE/DX = 0.0 ! ! A30 A(8,9,10) 118.4685 -DE/DX = 0.0 ! ! A31 A(7,12,13) 120.3202 -DE/DX = 0.0 ! ! A32 A(7,12,14) 120.1621 -DE/DX = 0.0 ! ! A33 A(13,12,14) 119.5177 -DE/DX = 0.0 ! ! A34 A(1,17,18) 121.1299 -DE/DX = 0.0 ! ! A35 A(1,17,30) 119.4593 -DE/DX = 0.0 ! ! A36 A(18,17,30) 119.4103 -DE/DX = 0.0 ! ! A37 A(17,18,19) 120.29 -DE/DX = 0.0 ! ! A38 A(17,18,29) 120.8173 -DE/DX = 0.0 ! ! A39 A(19,18,29) 118.8927 -DE/DX = 0.0 ! ! A40 A(18,19,20) 119.3687 -DE/DX = 0.0 ! ! A41 A(18,19,24) 116.0702 -DE/DX = 0.0 ! ! A42 A(20,19,24) 124.5589 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.4696 -DE/DX = 0.0 ! ! A44 A(19,20,23) 121.1661 -DE/DX = 0.0 ! ! A45 A(21,20,23) 119.3617 -DE/DX = 0.0 ! ! A46 A(1,21,20) 121.8071 -DE/DX = 0.0 ! ! A47 A(1,21,22) 119.5713 -DE/DX = 0.0 ! ! A48 A(20,21,22) 118.6208 -DE/DX = 0.0 ! ! A49 A(19,24,25) 118.2688 -DE/DX = 0.0 ! ! A50 A(24,25,26) 105.8531 -DE/DX = 0.0 ! ! A51 A(24,25,27) 111.1754 -DE/DX = 0.0 ! ! A52 A(24,25,28) 111.191 -DE/DX = 0.0 ! ! A53 A(26,25,27) 109.4799 -DE/DX = 0.0 ! ! A54 A(26,25,28) 109.4596 -DE/DX = 0.0 ! ! A55 A(27,25,28) 109.6008 -DE/DX = 0.0 ! ! A56 A(2,33,34) 107.7108 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -95.5368 -DE/DX = 0.0 ! ! D2 D(17,1,2,32) 144.6526 -DE/DX = 0.0 ! ! D3 D(17,1,2,33) 28.7252 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) 85.4603 -DE/DX = 0.0 ! ! D5 D(21,1,2,32) -34.3503 -DE/DX = 0.0 ! ! D6 D(21,1,2,33) -150.2777 -DE/DX = 0.0 ! ! D7 D(2,1,17,18) 179.7997 -DE/DX = 0.0 ! ! D8 D(2,1,17,30) 0.0627 -DE/DX = 0.0 ! ! D9 D(21,1,17,18) -1.1781 -DE/DX = 0.0 ! ! D10 D(21,1,17,30) 179.0849 -DE/DX = 0.0 ! ! D11 D(2,1,21,20) -179.4998 -DE/DX = 0.0 ! ! D12 D(2,1,21,22) 0.1965 -DE/DX = 0.0 ! ! D13 D(17,1,21,20) 1.4558 -DE/DX = 0.0 ! ! D14 D(17,1,21,22) -178.8479 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 9.9187 -DE/DX = 0.0 ! ! D16 D(1,2,3,31) -169.7584 -DE/DX = 0.0 ! ! D17 D(32,2,3,4) 129.8678 -DE/DX = 0.0 ! ! D18 D(32,2,3,31) -49.8093 -DE/DX = 0.0 ! ! D19 D(33,2,3,4) -116.7124 -DE/DX = 0.0 ! ! D20 D(33,2,3,31) 63.6105 -DE/DX = 0.0 ! ! D21 D(1,2,33,34) 62.4841 -DE/DX = 0.0 ! ! D22 D(3,2,33,34) -166.2771 -DE/DX = 0.0 ! ! D23 D(32,2,33,34) -53.2551 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -179.2061 -DE/DX = 0.0 ! ! D25 D(2,3,4,9) 0.5159 -DE/DX = 0.0 ! ! D26 D(31,3,4,5) 0.4602 -DE/DX = 0.0 ! ! D27 D(31,3,4,9) -179.8178 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 179.8261 -DE/DX = 0.0 ! ! D29 D(3,4,5,16) -0.1812 -DE/DX = 0.0 ! ! D30 D(9,4,5,6) 0.0685 -DE/DX = 0.0 ! ! D31 D(9,4,5,16) -179.9389 -DE/DX = 0.0 ! ! D32 D(3,4,9,8) -179.813 -DE/DX = 0.0 ! ! D33 D(3,4,9,10) 0.376 -DE/DX = 0.0 ! ! D34 D(5,4,9,8) -0.082 -DE/DX = 0.0 ! ! D35 D(5,4,9,10) -179.893 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) -0.0299 -DE/DX = 0.0 ! ! D37 D(4,5,6,15) 179.8924 -DE/DX = 0.0 ! ! D38 D(16,5,6,7) 179.9776 -DE/DX = 0.0 ! ! D39 D(16,5,6,15) -0.1001 -DE/DX = 0.0 ! ! D40 D(5,6,7,8) -0.001 -DE/DX = 0.0 ! ! D41 D(5,6,7,12) -179.9277 -DE/DX = 0.0 ! ! D42 D(15,6,7,8) -179.9247 -DE/DX = 0.0 ! ! D43 D(15,6,7,12) 0.1486 -DE/DX = 0.0 ! ! D44 D(6,7,8,9) -0.0131 -DE/DX = 0.0 ! ! D45 D(6,7,8,11) 179.9617 -DE/DX = 0.0 ! ! D46 D(12,7,8,9) 179.9136 -DE/DX = 0.0 ! ! D47 D(12,7,8,11) -0.1116 -DE/DX = 0.0 ! ! D48 D(6,7,12,13) -179.5977 -DE/DX = 0.0 ! ! D49 D(6,7,12,14) 0.4481 -DE/DX = 0.0 ! ! D50 D(8,7,12,13) 0.4779 -DE/DX = 0.0 ! ! D51 D(8,7,12,14) -179.4762 -DE/DX = 0.0 ! ! D52 D(7,8,9,4) 0.0579 -DE/DX = 0.0 ! ! D53 D(7,8,9,10) 179.8704 -DE/DX = 0.0 ! ! D54 D(11,8,9,4) -179.9165 -DE/DX = 0.0 ! ! D55 D(11,8,9,10) -0.104 -DE/DX = 0.0 ! ! D56 D(1,17,18,19) 0.1929 -DE/DX = 0.0 ! ! D57 D(1,17,18,29) -179.8901 -DE/DX = 0.0 ! ! D58 D(30,17,18,19) 179.93 -DE/DX = 0.0 ! ! D59 D(30,17,18,29) -0.1529 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) 0.5574 -DE/DX = 0.0 ! ! D61 D(17,18,19,24) -179.951 -DE/DX = 0.0 ! ! D62 D(29,18,19,20) -179.3612 -DE/DX = 0.0 ! ! D63 D(29,18,19,24) 0.1303 -DE/DX = 0.0 ! ! D64 D(18,19,20,21) -0.2923 -DE/DX = 0.0 ! ! D65 D(18,19,20,23) 179.1212 -DE/DX = 0.0 ! ! D66 D(24,19,20,21) -179.7378 -DE/DX = 0.0 ! ! D67 D(24,19,20,23) -0.3242 -DE/DX = 0.0 ! ! D68 D(18,19,24,25) 179.8394 -DE/DX = 0.0 ! ! D69 D(20,19,24,25) -0.6986 -DE/DX = 0.0 ! ! D70 D(19,20,21,1) -0.736 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 179.5648 -DE/DX = 0.0 ! ! D72 D(23,20,21,1) 179.8397 -DE/DX = 0.0 ! ! D73 D(23,20,21,22) 0.1406 -DE/DX = 0.0 ! ! D74 D(19,24,25,26) -179.53 -DE/DX = 0.0 ! ! D75 D(19,24,25,27) -60.7291 -DE/DX = 0.0 ! ! D76 D(19,24,25,28) 61.6849 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001985 -0.003733 0.002326 2 6 0 -0.000724 -0.007909 1.520318 3 6 0 1.311567 0.015700 2.251692 4 6 0 2.608557 0.213081 1.857927 5 6 0 3.654639 0.146460 2.872781 6 6 0 4.969897 0.322367 2.595884 7 6 0 5.404206 0.587709 1.261117 8 6 0 4.412904 0.660310 0.238788 9 6 0 3.093038 0.484214 0.512347 10 1 0 2.386172 0.552002 -0.299556 11 1 0 4.734876 0.861507 -0.773767 12 7 0 6.728485 0.764899 0.972831 13 8 0 7.100880 1.009194 -0.224861 14 8 0 7.603637 0.686336 1.900613 15 1 0 5.710341 0.265743 3.381489 16 1 0 3.351002 -0.054235 3.894799 17 6 0 -0.139797 1.174013 -0.737727 18 6 0 -0.134023 1.154262 -2.123920 19 6 0 0.006961 -0.054946 -2.811336 20 6 0 0.129974 -1.242409 -2.089029 21 6 0 0.116370 -1.202119 -0.695862 22 1 0 0.205806 -2.134462 -0.148019 23 1 0 0.226315 -2.194872 -2.590742 24 8 0 0.002184 0.025590 -4.174635 25 6 0 0.146606 -1.180910 -4.923629 26 1 0 0.124118 -0.885529 -5.969852 27 1 0 1.098551 -1.670645 -4.703568 28 1 0 -0.676169 -1.871643 -4.722541 29 1 0 -0.239456 2.070503 -2.692550 30 1 0 -0.248722 2.118609 -0.219904 31 1 0 1.169524 -0.170544 3.313644 32 1 0 -0.506627 -0.933610 1.829233 33 8 0 -0.785372 1.096134 2.052099 34 1 0 -1.699923 0.973304 1.762698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517999 0.000000 3 C 2.604888 1.502521 0.000000 4 C 3.210170 2.640296 1.369742 0.000000 5 C 4.651126 3.900597 2.427517 1.458991 0.000000 6 C 5.617161 5.096371 3.687261 2.476379 1.355551 7 C 5.582227 5.443823 4.249486 2.883086 2.419328 8 C 4.470807 4.644238 3.753079 2.465217 2.788714 9 C 3.174490 3.290829 2.533470 1.455618 2.449719 10 H 2.470479 3.053312 2.819798 2.195235 3.440523 11 H 4.877378 5.333350 4.646272 3.444925 3.869821 12 N 6.843384 6.795530 5.616029 4.249907 3.666170 13 O 7.178324 7.383287 6.374676 5.015254 4.713415 14 O 7.869256 7.645450 6.337442 5.017631 4.102581 15 H 6.642442 6.012911 4.548426 3.456165 2.121067 16 H 5.137745 4.107843 2.619922 2.184383 1.084894 17 C 1.397768 2.552460 3.519201 3.900546 5.337545 18 C 2.424729 3.827386 4.746792 4.925716 6.351114 19 C 2.814142 4.331916 5.228885 5.351837 6.756871 20 C 2.434235 3.816865 4.671280 4.882652 6.242738 21 C 1.391978 2.520179 3.405826 3.838701 5.203193 22 H 2.146110 2.710762 3.406539 3.912542 5.120769 23 H 3.402530 4.662099 5.432639 5.591420 6.861875 24 O 4.177066 5.695053 6.558373 6.574203 7.938584 25 C 5.066839 6.551495 7.367104 7.348055 8.651717 26 H 6.038243 7.542444 8.355599 8.285742 9.577147 27 H 5.112261 6.535278 7.159942 6.991549 8.199788 28 H 5.125230 6.550040 7.493536 7.644479 8.973157 29 H 3.408989 4.703727 5.574353 5.680496 7.059662 30 H 2.148162 2.758977 3.600765 4.014033 5.356332 31 H 3.516403 2.147545 1.087477 2.082569 2.543746 32 H 2.111142 1.099221 2.094156 3.319653 4.423989 33 O 2.454582 1.455121 2.367346 3.512298 4.614011 34 H 2.633724 1.977070 3.197685 4.376071 5.530577 6 7 8 9 10 6 C 0.000000 7 C 1.428508 0.000000 8 C 2.445476 1.425870 0.000000 9 C 2.808901 2.431638 1.359371 0.000000 10 H 3.887409 3.397868 2.099807 1.078630 0.000000 11 H 3.420593 2.159564 1.081394 2.119450 2.416005 12 N 2.433674 1.366828 2.431393 3.675228 4.529898 13 O 3.601309 2.294446 2.749892 4.108756 4.737413 14 O 2.748175 2.292636 3.597654 4.723732 5.663986 15 H 1.081035 2.166416 3.422805 3.889727 4.968112 16 H 2.109462 3.400591 3.873581 3.434743 4.346382 17 C 6.160134 5.922424 4.684503 3.534082 2.638070 18 C 7.001329 6.515477 5.147905 4.220521 3.168975 19 C 7.349227 6.791769 5.406217 4.567432 3.512558 20 C 6.915330 6.510785 5.232835 4.304431 3.393015 21 C 6.059404 5.915611 4.775188 3.628228 2.895859 22 H 6.021758 6.034835 5.065574 3.953436 3.463242 23 H 7.465866 7.027811 5.803950 5.002476 4.178496 24 O 8.402749 7.684089 6.271812 5.633073 4.580038 25 C 9.059087 8.307915 6.945642 6.403431 5.422240 26 H 9.915263 9.073956 7.702631 7.260137 6.271813 27 H 8.499496 7.695212 6.391023 5.985579 5.098377 28 H 9.500057 8.878261 7.544815 6.867389 5.900405 29 H 7.626328 7.048480 5.676781 4.888067 3.863442 30 H 6.195896 6.040916 4.905893 3.791411 3.066475 31 H 3.898843 4.766586 4.545830 3.460619 3.880402 32 H 5.670763 6.129854 5.410350 4.086809 3.886781 33 O 5.832456 6.260593 5.522691 4.217506 3.985606 34 H 6.753104 7.132244 6.307687 4.977456 4.596363 11 12 13 14 15 11 H 0.000000 12 N 2.652247 0.000000 13 O 2.433328 1.277820 0.000000 14 O 3.925911 1.277827 2.207859 0.000000 15 H 4.309596 2.662218 3.935998 2.440177 0.000000 16 H 4.954715 4.540513 5.671337 4.755011 2.435642 17 C 4.884814 7.089900 7.260690 8.195087 7.212282 18 C 5.061107 7.538932 7.481397 8.734255 8.078093 19 C 5.229221 7.756993 7.625348 8.970031 8.425109 20 C 5.230822 7.546165 7.558992 8.688667 7.958742 21 C 5.059173 7.097448 7.341331 8.146602 7.076151 22 H 5.466248 7.225506 7.578293 8.178123 6.965508 23 H 5.741949 7.983578 7.945004 9.104862 8.473294 24 O 5.887533 8.502124 8.182890 9.753323 9.472895 25 C 6.514986 9.048510 8.673921 10.279309 10.100640 26 H 7.163137 9.723293 9.234182 10.970788 10.953488 27 H 5.922668 8.357604 7.954138 9.564869 9.507173 28 H 7.234800 9.706571 9.434556 10.907090 10.537135 29 H 5.466935 7.980715 7.816419 9.193866 8.692019 30 H 5.169460 7.206702 7.432865 8.258786 7.205107 31 H 5.521213 6.103810 7.006696 6.642945 4.562232 32 H 6.121390 7.480989 8.115908 8.270775 6.519098 33 O 6.205942 7.598196 8.208842 8.400379 6.682149 34 H 6.917571 8.467902 9.022517 9.309006 7.617948 16 17 18 19 20 16 H 0.000000 17 C 5.929130 0.000000 18 C 7.059097 1.386345 0.000000 19 C 7.493655 2.414898 1.398071 0.000000 20 C 6.898766 2.781706 2.411420 1.395324 0.000000 21 C 5.731898 2.390267 2.766691 2.408985 1.393816 22 H 5.528470 3.378343 3.851672 3.384846 2.137529 23 H 7.510542 3.862264 3.400656 2.162420 1.080825 24 O 8.737089 3.626482 2.344757 1.365684 2.444157 25 C 9.449985 4.811388 3.656521 2.397723 2.835315 26 H 10.412261 5.629076 4.361030 3.267999 3.897202 27 H 9.034281 5.035224 4.019195 2.717093 2.820876 28 H 9.683988 5.044051 4.025277 2.723923 2.825100 29 H 7.797376 2.152895 1.083492 2.142981 3.387640 30 H 5.883030 1.082713 2.137381 3.391937 3.864386 31 H 2.260556 4.464949 5.746430 6.235407 5.605215 32 H 4.463314 3.341544 4.486141 4.750863 3.981632 33 O 4.672096 2.864606 4.226911 5.060216 4.843097 34 H 5.577951 2.954049 4.194114 4.989243 4.805592 21 22 23 24 25 21 C 0.000000 22 H 1.085078 0.000000 23 H 2.142013 2.443557 0.000000 24 O 3.690823 4.573940 2.736677 0.000000 25 C 4.227928 4.870238 2.544962 1.427407 0.000000 26 H 5.283490 5.954851 3.625356 2.016881 1.087354 27 H 4.152819 4.665313 2.345131 2.087823 1.092917 28 H 4.158188 4.666177 2.337417 2.088027 1.092935 29 H 3.850121 4.935041 4.291938 2.537053 3.962126 30 H 3.374472 4.277894 4.944962 4.481471 5.759178 31 H 4.271934 4.094977 6.312632 7.581259 8.361810 32 H 2.614636 2.420564 4.654478 6.101261 6.788888 33 O 3.694103 4.032332 5.780157 6.366988 7.396911 34 H 3.751787 4.115927 5.718407 6.248781 7.263420 26 27 28 29 30 26 H 0.000000 27 H 1.780282 0.000000 28 H 1.780074 1.786166 0.000000 29 H 4.428434 4.453162 4.455569 0.000000 30 H 6.498135 6.023026 6.031465 2.473131 0.000000 31 H 9.369492 8.156656 8.419062 6.563680 4.442703 32 H 7.824696 6.767370 6.620755 5.435310 3.685311 33 O 8.312994 7.539448 7.396985 4.874333 2.548617 34 H 8.159334 7.525591 7.155427 4.815189 2.710797 31 32 33 34 31 H 0.000000 32 H 2.365424 0.000000 33 O 2.649073 2.060880 0.000000 34 H 3.456523 2.250489 0.967079 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.912054 1.282773 -0.080993 2 6 0 1.091892 2.547360 -0.261200 3 6 0 -0.399743 2.438573 -0.405281 4 6 0 -1.291321 1.411044 -0.245703 5 6 0 -2.703605 1.679001 -0.495317 6 6 0 -3.671018 0.737536 -0.371725 7 6 0 -3.343236 -0.596924 0.018675 8 6 0 -1.973279 -0.900794 0.271630 9 6 0 -1.000201 0.040404 0.148529 10 1 0 0.019579 -0.244396 0.354394 11 1 0 -1.718365 -1.909009 0.568169 12 7 0 -4.312169 -1.552753 0.144290 13 8 0 -4.004337 -2.740282 0.501836 14 8 0 -5.533556 -1.264352 -0.096295 15 1 0 -4.705887 0.982688 -0.565591 16 1 0 -2.978973 2.685076 -0.793610 17 6 0 2.289725 0.815167 1.180937 18 6 0 3.035639 -0.344898 1.321702 19 6 0 3.429696 -1.071076 0.193879 20 6 0 3.075072 -0.610755 -1.074693 21 6 0 2.329536 0.560708 -1.195414 22 1 0 2.067469 0.909980 -2.188754 23 1 0 3.376264 -1.141539 -1.966732 24 8 0 4.160398 -2.199985 0.432065 25 6 0 4.584522 -2.979216 -0.686152 26 1 0 5.133841 -3.820609 -0.270644 27 1 0 3.728983 -3.348722 -1.257104 28 1 0 5.242093 -2.403403 -1.342312 29 1 0 3.324133 -0.703732 2.302499 30 1 0 1.991239 1.365794 2.064103 31 1 0 -0.833066 3.390186 -0.704063 32 1 0 1.454371 3.024496 -1.182740 33 8 0 1.330679 3.490355 0.820982 34 1 0 2.263627 3.743171 0.790407 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4826466 0.1773819 0.1388391 ********************************************************************** 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) (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) (A) (A) (A) (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 -- -19.16031 -19.12536 -19.10121 -19.10105 -14.48926 Alpha occ. eigenvalues -- -10.23799 -10.23024 -10.22102 -10.19116 -10.18168 Alpha occ. eigenvalues -- -10.17800 -10.17661 -10.17618 -10.17551 -10.17389 Alpha occ. eigenvalues -- -10.17089 -10.16949 -10.16368 -10.16125 -10.15511 Alpha occ. eigenvalues -- -1.15201 -1.07205 -1.02082 -0.97730 -0.86442 Alpha occ. eigenvalues -- -0.85903 -0.80384 -0.77605 -0.75601 -0.74715 Alpha occ. eigenvalues -- -0.73935 -0.70731 -0.67262 -0.62049 -0.61106 Alpha occ. eigenvalues -- -0.59664 -0.58314 -0.55595 -0.54073 -0.52153 Alpha occ. eigenvalues -- -0.51746 -0.49656 -0.48512 -0.48199 -0.47600 Alpha occ. eigenvalues -- -0.47275 -0.45527 -0.45240 -0.44596 -0.43048 Alpha occ. eigenvalues -- -0.42682 -0.42067 -0.41909 -0.40224 -0.39383 Alpha occ. eigenvalues -- -0.38196 -0.36905 -0.36583 -0.36156 -0.34448 Alpha occ. eigenvalues -- -0.33545 -0.33427 -0.31361 -0.29096 -0.28515 Alpha occ. eigenvalues -- -0.27644 -0.27580 -0.26472 -0.25809 -0.25057 Alpha occ. eigenvalues -- -0.22708 -0.16578 Alpha virt. eigenvalues -- -0.06172 -0.02339 -0.00937 -0.00092 0.00021 Alpha virt. eigenvalues -- 0.01064 0.01375 0.01874 0.02845 0.03026 Alpha virt. eigenvalues -- 0.03285 0.03818 0.04408 0.04779 0.05156 Alpha virt. eigenvalues -- 0.05543 0.06043 0.06411 0.07017 0.07390 Alpha virt. eigenvalues -- 0.07952 0.08294 0.09029 0.09493 0.09601 Alpha virt. eigenvalues -- 0.10196 0.10615 0.11249 0.11550 0.12208 Alpha virt. eigenvalues -- 0.12587 0.12679 0.12850 0.13599 0.14131 Alpha virt. eigenvalues -- 0.14378 0.14621 0.14705 0.14916 0.15274 Alpha virt. eigenvalues -- 0.15777 0.16060 0.16493 0.16804 0.17189 Alpha virt. eigenvalues -- 0.17721 0.17801 0.18067 0.18478 0.18641 Alpha virt. eigenvalues -- 0.18899 0.19576 0.19858 0.20028 0.20453 Alpha virt. eigenvalues -- 0.20760 0.20777 0.20982 0.21395 0.21517 Alpha virt. eigenvalues -- 0.21756 0.21991 0.22366 0.22574 0.23014 Alpha virt. eigenvalues -- 0.23084 0.23361 0.23677 0.24148 0.24251 Alpha virt. eigenvalues -- 0.24803 0.24960 0.25451 0.25803 0.26005 Alpha virt. eigenvalues -- 0.26389 0.26515 0.26868 0.27451 0.27745 Alpha virt. eigenvalues -- 0.28092 0.28160 0.28737 0.28946 0.29646 Alpha virt. eigenvalues -- 0.30302 0.30530 0.30799 0.31099 0.31493 Alpha virt. eigenvalues -- 0.31867 0.32652 0.32667 0.33123 0.33774 Alpha virt. eigenvalues -- 0.34238 0.34432 0.34709 0.35763 0.35988 Alpha virt. eigenvalues -- 0.36344 0.36863 0.38335 0.38584 0.38957 Alpha virt. eigenvalues -- 0.39638 0.40345 0.40646 0.41414 0.42179 Alpha virt. eigenvalues -- 0.42646 0.43211 0.44208 0.44837 0.44994 Alpha virt. eigenvalues -- 0.45991 0.47860 0.49215 0.49342 0.50642 Alpha virt. eigenvalues -- 0.51219 0.51576 0.52248 0.53227 0.53484 Alpha virt. eigenvalues -- 0.53772 0.53842 0.54795 0.54841 0.55241 Alpha virt. eigenvalues -- 0.55947 0.56690 0.57230 0.57285 0.57791 Alpha virt. eigenvalues -- 0.58332 0.59138 0.59967 0.60290 0.61077 Alpha virt. eigenvalues -- 0.61956 0.62052 0.62384 0.62801 0.63455 Alpha virt. eigenvalues -- 0.63606 0.64678 0.64852 0.65320 0.65646 Alpha virt. eigenvalues -- 0.66251 0.66821 0.67316 0.67812 0.68124 Alpha virt. eigenvalues -- 0.69197 0.69226 0.69370 0.70329 0.70518 Alpha virt. eigenvalues -- 0.70839 0.71582 0.71649 0.72845 0.72986 Alpha virt. eigenvalues -- 0.73573 0.74269 0.75223 0.75789 0.76580 Alpha virt. eigenvalues -- 0.76871 0.77064 0.78239 0.78419 0.79733 Alpha virt. eigenvalues -- 0.80470 0.81199 0.81789 0.82647 0.82948 Alpha virt. eigenvalues -- 0.83312 0.83825 0.83849 0.84253 0.85174 Alpha virt. eigenvalues -- 0.85708 0.86255 0.86474 0.86942 0.87664 Alpha virt. eigenvalues -- 0.88176 0.88610 0.88892 0.89779 0.90335 Alpha virt. eigenvalues -- 0.91176 0.91937 0.93381 0.93918 0.95274 Alpha virt. eigenvalues -- 0.97309 0.98540 0.98831 0.99522 0.99994 Alpha virt. eigenvalues -- 1.01209 1.03268 1.03939 1.04521 1.05850 Alpha virt. eigenvalues -- 1.06495 1.06869 1.07619 1.08805 1.09340 Alpha virt. eigenvalues -- 1.09922 1.11204 1.12166 1.12243 1.12892 Alpha virt. eigenvalues -- 1.13194 1.14660 1.15374 1.16321 1.17990 Alpha virt. eigenvalues -- 1.18120 1.18904 1.19163 1.19576 1.19959 Alpha virt. eigenvalues -- 1.20402 1.20873 1.21014 1.21859 1.23152 Alpha virt. eigenvalues -- 1.23788 1.24085 1.25350 1.25948 1.26543 Alpha virt. eigenvalues -- 1.28481 1.30298 1.30451 1.31088 1.31790 Alpha virt. eigenvalues -- 1.32588 1.33103 1.34204 1.34433 1.35147 Alpha virt. eigenvalues -- 1.36054 1.36780 1.37238 1.38639 1.38853 Alpha virt. eigenvalues -- 1.39392 1.39696 1.40260 1.41367 1.42521 Alpha virt. eigenvalues -- 1.42911 1.44415 1.45991 1.47475 1.48320 Alpha virt. eigenvalues -- 1.50357 1.52922 1.53982 1.55098 1.55323 Alpha virt. eigenvalues -- 1.55823 1.56225 1.58443 1.59357 1.60602 Alpha virt. eigenvalues -- 1.61704 1.62560 1.63401 1.64795 1.65498 Alpha virt. eigenvalues -- 1.66468 1.67533 1.68277 1.69386 1.70536 Alpha virt. eigenvalues -- 1.71341 1.73239 1.73781 1.75292 1.76933 Alpha virt. eigenvalues -- 1.78212 1.79120 1.79487 1.79624 1.80349 Alpha virt. eigenvalues -- 1.81598 1.83293 1.83976 1.85386 1.87663 Alpha virt. eigenvalues -- 1.88204 1.88559 1.89019 1.90311 1.92931 Alpha virt. eigenvalues -- 1.93217 1.94306 1.96097 1.97552 1.98834 Alpha virt. eigenvalues -- 1.99451 2.01328 2.02838 2.05126 2.07828 Alpha virt. eigenvalues -- 2.09717 2.13377 2.14307 2.16449 2.17592 Alpha virt. eigenvalues -- 2.19963 2.20271 2.21165 2.23727 2.25234 Alpha virt. eigenvalues -- 2.25906 2.27478 2.28685 2.30672 2.33241 Alpha virt. eigenvalues -- 2.34996 2.36374 2.36915 2.38442 2.39666 Alpha virt. eigenvalues -- 2.40343 2.41205 2.47383 2.49512 2.51493 Alpha virt. eigenvalues -- 2.53376 2.54814 2.56155 2.59151 2.61115 Alpha virt. eigenvalues -- 2.62945 2.63936 2.64211 2.65283 2.66532 Alpha virt. eigenvalues -- 2.67717 2.69127 2.69702 2.72048 2.75141 Alpha virt. eigenvalues -- 2.77334 2.78618 2.79203 2.79849 2.80996 Alpha virt. eigenvalues -- 2.82770 2.84202 2.84718 2.85652 2.86689 Alpha virt. eigenvalues -- 2.87420 2.87702 2.88683 2.89725 2.90153 Alpha virt. eigenvalues -- 2.91087 2.93474 2.95234 2.97363 2.99374 Alpha virt. eigenvalues -- 3.02651 3.02916 3.03701 3.06203 3.07202 Alpha virt. eigenvalues -- 3.08140 3.10355 3.11714 3.12028 3.13582 Alpha virt. eigenvalues -- 3.14679 3.14837 3.16180 3.17073 3.18571 Alpha virt. eigenvalues -- 3.19110 3.20519 3.22500 3.23089 3.26026 Alpha virt. eigenvalues -- 3.27460 3.28190 3.29137 3.29889 3.31634 Alpha virt. eigenvalues -- 3.32191 3.32828 3.34437 3.36223 3.36900 Alpha virt. eigenvalues -- 3.38052 3.38371 3.39071 3.39392 3.39893 Alpha virt. eigenvalues -- 3.41465 3.43025 3.44787 3.46784 3.47919 Alpha virt. eigenvalues -- 3.49301 3.50839 3.51280 3.52359 3.52987 Alpha virt. eigenvalues -- 3.53372 3.53628 3.55774 3.57674 3.58613 Alpha virt. eigenvalues -- 3.59111 3.59991 3.60729 3.61214 3.61622 Alpha virt. eigenvalues -- 3.62419 3.63327 3.63537 3.64342 3.65510 Alpha virt. eigenvalues -- 3.67028 3.68261 3.68351 3.70089 3.72118 Alpha virt. eigenvalues -- 3.72422 3.73680 3.75114 3.76005 3.77308 Alpha virt. eigenvalues -- 3.77495 3.78477 3.79394 3.80434 3.81824 Alpha virt. eigenvalues -- 3.82746 3.84104 3.85258 3.85860 3.87038 Alpha virt. eigenvalues -- 3.89574 3.91069 3.93667 3.94594 3.96146 Alpha virt. eigenvalues -- 3.96308 3.97268 3.98906 4.00150 4.02116 Alpha virt. eigenvalues -- 4.03156 4.06421 4.08827 4.11241 4.11727 Alpha virt. eigenvalues -- 4.12727 4.13653 4.15813 4.17728 4.20670 Alpha virt. eigenvalues -- 4.21473 4.26009 4.31539 4.37958 4.41896 Alpha virt. eigenvalues -- 4.44891 4.50093 4.55465 4.59173 4.69333 Alpha virt. eigenvalues -- 4.70933 4.75078 4.78642 4.82917 4.88747 Alpha virt. eigenvalues -- 4.91920 4.92543 5.04416 5.04456 5.04872 Alpha virt. eigenvalues -- 5.05536 5.09963 5.11545 5.17018 5.24938 Alpha virt. eigenvalues -- 5.26472 5.27338 5.45165 5.50089 5.53396 Alpha virt. eigenvalues -- 5.62687 5.79565 5.89034 6.04371 6.25466 Alpha virt. eigenvalues -- 6.77881 6.79266 6.85812 6.89450 6.92261 Alpha virt. eigenvalues -- 6.96035 6.98196 7.00029 7.01371 7.03307 Alpha virt. eigenvalues -- 7.07899 7.08350 7.08537 7.18949 7.19621 Alpha virt. eigenvalues -- 7.32418 7.34864 7.36881 7.44726 7.51939 Alpha virt. eigenvalues -- 23.74444 23.76022 23.93046 23.96670 23.99662 Alpha virt. eigenvalues -- 24.03653 24.06640 24.07673 24.10442 24.11934 Alpha virt. eigenvalues -- 24.13583 24.16361 24.16790 24.22734 24.29551 Alpha virt. eigenvalues -- 35.60008 49.99246 50.00447 50.04840 50.09768 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 11.071880 -3.424220 -0.168969 0.985885 -0.751823 0.172384 2 C -3.424220 17.998614 -2.520567 -3.025498 1.096923 -0.984197 3 C -0.168969 -2.520567 8.309927 0.094991 0.270352 -0.216002 4 C 0.985885 -3.025498 0.094991 9.832601 -1.003920 -0.238117 5 C -0.751823 1.096923 0.270352 -1.003920 11.210337 -1.823583 6 C 0.172384 -0.984197 -0.216002 -0.238117 -1.823583 9.585572 7 C 0.017679 -0.040428 -0.529285 -1.097188 -1.004530 0.698850 8 C -0.186907 0.796416 -0.407168 -0.601723 0.201737 -2.052761 9 C 0.242616 -0.537113 -0.203666 0.497334 -2.410707 0.605880 10 H 0.002471 -0.022202 -0.009190 -0.135707 -0.017991 0.000481 11 H -0.002453 -0.000525 -0.000176 0.056418 -0.000134 -0.007340 12 N 0.002693 -0.001439 0.003478 -0.005221 0.059261 -0.119355 13 O -0.001517 0.001048 0.005900 0.030434 0.022854 0.045699 14 O -0.000222 -0.000165 0.001792 0.019658 0.102145 0.167696 15 H -0.000336 0.000935 0.002630 0.006575 0.025459 0.425582 16 H 0.001198 0.000224 -0.005272 -0.063104 0.381861 -0.014090 17 C -0.551073 -2.885539 0.297463 0.482382 -0.094126 0.127622 18 C 0.947012 -0.569156 0.222489 0.281203 -0.123939 0.039272 19 C -1.588063 -1.028158 0.131894 -0.048109 -0.029247 0.011059 20 C 0.148692 0.355477 -0.157409 0.057373 -0.022146 -0.006298 21 C -1.465106 0.876708 0.419345 -0.681112 0.220587 -0.069505 22 H -0.011338 -0.080483 0.025854 0.005204 -0.000805 0.000576 23 H 0.035308 0.002700 0.001663 0.000997 -0.000120 0.000070 24 O -0.073349 -0.011071 -0.000469 -0.003549 0.000127 -0.000033 25 C -0.027128 -0.018499 -0.001090 -0.000984 -0.000751 0.000187 26 H -0.001544 -0.000123 0.000016 -0.000017 -0.000000 0.000000 27 H -0.000743 -0.000568 -0.000045 0.000191 -0.000041 0.000006 28 H 0.002827 0.000782 0.000124 -0.000090 0.000002 -0.000000 29 H 0.029000 0.002998 0.002073 -0.000092 -0.000127 0.000059 30 H -0.057080 -0.012545 0.003203 0.000606 0.002382 -0.000708 31 H 0.028476 -0.171524 0.478224 -0.055561 -0.026395 0.043200 32 H -0.118921 0.270837 0.062566 0.028576 -0.002539 0.003685 33 O -0.025381 0.083367 -0.041604 -0.061980 0.014061 0.005882 34 H 0.058758 -0.044674 -0.013493 0.003969 -0.007852 -0.000459 7 8 9 10 11 12 1 C 0.017679 -0.186907 0.242616 0.002471 -0.002453 0.002693 2 C -0.040428 0.796416 -0.537113 -0.022202 -0.000525 -0.001439 3 C -0.529285 -0.407168 -0.203666 -0.009190 -0.000176 0.003478 4 C -1.097188 -0.601723 0.497334 -0.135707 0.056418 -0.005221 5 C -1.004530 0.201737 -2.410707 -0.017991 -0.000134 0.059261 6 C 0.698850 -2.052761 0.605880 0.000481 -0.007340 -0.119355 7 C 9.309008 0.348530 -1.549893 0.034408 -0.149388 0.212462 8 C 0.348530 8.416384 -0.261614 -0.038329 0.445992 -0.039981 9 C -1.549893 -0.261614 9.514870 0.472657 0.001791 -0.016170 10 H 0.034408 -0.038329 0.472657 0.566709 -0.007737 -0.000321 11 H -0.149388 0.445992 0.001791 -0.007737 0.549161 -0.003523 12 N 0.212462 -0.039981 -0.016170 -0.000321 -0.003523 6.411799 13 O -0.487723 0.194503 0.109175 0.000179 -0.001773 0.297393 14 O -0.432905 0.015355 0.053338 0.000082 -0.000482 0.291073 15 H -0.105790 -0.008804 0.000595 0.000099 -0.000454 -0.002684 16 H 0.019411 0.004377 0.009223 -0.000506 0.000090 -0.000257 17 C -0.038518 -0.177659 -0.145128 0.030246 0.002043 -0.000561 18 C 0.009914 -0.046467 0.136576 -0.021931 -0.000995 0.000331 19 C -0.020933 -0.104705 0.047717 0.015347 0.000681 0.000068 20 C 0.041554 0.067785 0.129023 0.002713 -0.000364 -0.000170 21 C -0.066134 -0.055163 -0.267570 -0.009300 0.000883 0.000160 22 H 0.000074 -0.002622 -0.003805 -0.000019 -0.000003 0.000001 23 H -0.000099 -0.000211 -0.000549 -0.000014 0.000001 -0.000000 24 O 0.000650 0.005796 -0.004892 -0.000081 -0.000001 -0.000002 25 C 0.000664 0.000038 0.000041 0.000567 0.000011 0.000003 26 H 0.000001 0.000009 -0.000050 0.000001 -0.000000 0.000000 27 H -0.000060 -0.000911 0.000905 0.000034 0.000000 0.000000 28 H 0.000007 0.000138 0.000009 -0.000010 0.000000 -0.000000 29 H -0.000029 -0.000210 0.000860 -0.000095 0.000002 -0.000000 30 H 0.000310 0.003629 -0.008392 -0.000331 -0.000002 0.000000 31 H 0.000209 -0.012122 0.027988 -0.000596 0.000037 -0.000018 32 H 0.000255 -0.001912 0.010587 -0.000520 -0.000001 -0.000003 33 O 0.000373 -0.007037 -0.012673 0.000155 -0.000005 -0.000010 34 H 0.000030 -0.000217 0.004964 0.000059 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.001517 -0.000222 -0.000336 0.001198 -0.551073 0.947012 2 C 0.001048 -0.000165 0.000935 0.000224 -2.885539 -0.569156 3 C 0.005900 0.001792 0.002630 -0.005272 0.297463 0.222489 4 C 0.030434 0.019658 0.006575 -0.063104 0.482382 0.281203 5 C 0.022854 0.102145 0.025459 0.381861 -0.094126 -0.123939 6 C 0.045699 0.167696 0.425582 -0.014090 0.127622 0.039272 7 C -0.487723 -0.432905 -0.105790 0.019411 -0.038518 0.009914 8 C 0.194503 0.015355 -0.008804 0.004377 -0.177659 -0.046467 9 C 0.109175 0.053338 0.000595 0.009223 -0.145128 0.136576 10 H 0.000179 0.000082 0.000099 -0.000506 0.030246 -0.021931 11 H -0.001773 -0.000482 -0.000454 0.000090 0.002043 -0.000995 12 N 0.297393 0.291073 -0.002684 -0.000257 -0.000561 0.000331 13 O 8.261844 -0.083877 -0.000532 0.000058 0.000579 -0.000304 14 O -0.083877 8.261355 -0.002618 0.000067 0.000057 -0.000069 15 H -0.000532 -0.002618 0.549645 -0.008423 -0.000159 -0.000004 16 H 0.000058 0.000067 -0.008423 0.576609 0.000516 0.000039 17 C 0.000579 0.000057 -0.000159 0.000516 12.523077 -1.948689 18 C -0.000304 -0.000069 -0.000004 0.000039 -1.948689 10.001865 19 C 0.000188 0.000019 -0.000011 0.000051 0.735739 -0.777811 20 C -0.000525 -0.000020 0.000011 0.000033 -1.319930 -0.409786 21 C 0.000861 0.000160 0.000092 -0.000087 -0.972303 -1.551136 22 H -0.000000 -0.000000 0.000000 -0.000000 0.057686 -0.022048 23 H 0.000000 0.000000 -0.000000 0.000000 -0.021077 0.016197 24 O -0.000001 -0.000000 -0.000000 0.000000 0.073173 -0.666364 25 C -0.000009 -0.000000 -0.000000 0.000000 0.046810 0.080280 26 H 0.000000 0.000000 0.000000 -0.000000 0.000451 -0.004087 27 H -0.000000 -0.000000 0.000000 0.000000 0.000233 0.003522 28 H 0.000000 -0.000000 -0.000000 -0.000000 -0.006813 0.014731 29 H -0.000000 -0.000000 -0.000000 0.000000 -0.120106 0.518934 30 H -0.000000 -0.000000 0.000000 -0.000000 0.467571 -0.090420 31 H 0.000001 0.000003 -0.000155 0.007870 0.002253 0.001669 32 H -0.000000 -0.000000 -0.000001 -0.000048 -0.027729 0.007736 33 O -0.000000 -0.000000 -0.000004 0.000022 -0.072652 0.080482 34 H -0.000000 -0.000000 0.000000 0.000001 0.055399 0.007043 19 20 21 22 23 24 1 C -1.588063 0.148692 -1.465106 -0.011338 0.035308 -0.073349 2 C -1.028158 0.355477 0.876708 -0.080483 0.002700 -0.011071 3 C 0.131894 -0.157409 0.419345 0.025854 0.001663 -0.000469 4 C -0.048109 0.057373 -0.681112 0.005204 0.000997 -0.003549 5 C -0.029247 -0.022146 0.220587 -0.000805 -0.000120 0.000127 6 C 0.011059 -0.006298 -0.069505 0.000576 0.000070 -0.000033 7 C -0.020933 0.041554 -0.066134 0.000074 -0.000099 0.000650 8 C -0.104705 0.067785 -0.055163 -0.002622 -0.000211 0.005796 9 C 0.047717 0.129023 -0.267570 -0.003805 -0.000549 -0.004892 10 H 0.015347 0.002713 -0.009300 -0.000019 -0.000014 -0.000081 11 H 0.000681 -0.000364 0.000883 -0.000003 0.000001 -0.000001 12 N 0.000068 -0.000170 0.000160 0.000001 -0.000000 -0.000002 13 O 0.000188 -0.000525 0.000861 -0.000000 0.000000 -0.000001 14 O 0.000019 -0.000020 0.000160 -0.000000 0.000000 -0.000000 15 H -0.000011 0.000011 0.000092 0.000000 -0.000000 -0.000000 16 H 0.000051 0.000033 -0.000087 -0.000000 0.000000 0.000000 17 C 0.735739 -1.319930 -0.972303 0.057686 -0.021077 0.073173 18 C -0.777811 -0.409786 -1.551136 -0.022048 0.016197 -0.666364 19 C 7.862273 -0.074634 0.482960 0.014639 -0.132117 0.480111 20 C -0.074634 8.100730 -1.355696 -0.078808 0.478808 0.065363 21 C 0.482960 -1.355696 10.684344 0.430999 -0.022864 0.072138 22 H 0.014639 -0.078808 0.430999 0.560672 -0.005972 -0.000590 23 H -0.132117 0.478808 -0.022864 -0.005972 0.549801 -0.008383 24 O 0.480111 0.065363 0.072138 -0.000590 -0.008383 8.452184 25 C -0.032677 -0.181611 -0.008479 0.000566 -0.003819 0.208938 26 H 0.016620 -0.003164 0.002774 -0.000002 0.000273 -0.046614 27 H -0.035039 0.008837 0.017666 0.000036 -0.001434 -0.033809 28 H -0.025165 0.010911 0.000276 0.000058 -0.001278 -0.033689 29 H -0.100866 0.033002 -0.020162 0.000106 -0.000338 0.006688 30 H 0.016131 -0.008912 0.030715 -0.000461 0.000093 -0.000868 31 H 0.000173 -0.002256 -0.002067 -0.000226 -0.000001 0.000000 32 H 0.006126 0.045391 0.028769 0.004801 0.000000 -0.000022 33 O 0.040732 -0.019126 0.128341 0.000549 0.000031 -0.000054 34 H 0.006484 0.001186 -0.048620 0.000070 0.000002 -0.000001 25 26 27 28 29 30 1 C -0.027128 -0.001544 -0.000743 0.002827 0.029000 -0.057080 2 C -0.018499 -0.000123 -0.000568 0.000782 0.002998 -0.012545 3 C -0.001090 0.000016 -0.000045 0.000124 0.002073 0.003203 4 C -0.000984 -0.000017 0.000191 -0.000090 -0.000092 0.000606 5 C -0.000751 -0.000000 -0.000041 0.000002 -0.000127 0.002382 6 C 0.000187 0.000000 0.000006 -0.000000 0.000059 -0.000708 7 C 0.000664 0.000001 -0.000060 0.000007 -0.000029 0.000310 8 C 0.000038 0.000009 -0.000911 0.000138 -0.000210 0.003629 9 C 0.000041 -0.000050 0.000905 0.000009 0.000860 -0.008392 10 H 0.000567 0.000001 0.000034 -0.000010 -0.000095 -0.000331 11 H 0.000011 -0.000000 0.000000 0.000000 0.000002 -0.000002 12 N 0.000003 0.000000 0.000000 -0.000000 -0.000000 0.000000 13 O -0.000009 0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 O -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 16 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 17 C 0.046810 0.000451 0.000233 -0.006813 -0.120106 0.467571 18 C 0.080280 -0.004087 0.003522 0.014731 0.518934 -0.090420 19 C -0.032677 0.016620 -0.035039 -0.025165 -0.100866 0.016131 20 C -0.181611 -0.003164 0.008837 0.010911 0.033002 -0.008912 21 C -0.008479 0.002774 0.017666 0.000276 -0.020162 0.030715 22 H 0.000566 -0.000002 0.000036 0.000058 0.000106 -0.000461 23 H -0.003819 0.000273 -0.001434 -0.001278 -0.000338 0.000093 24 O 0.208938 -0.046614 -0.033809 -0.033689 0.006688 -0.000868 25 C 4.880572 0.406638 0.415312 0.411038 -0.001807 -0.000164 26 H 0.406638 0.532875 -0.025543 -0.025670 -0.000042 -0.000001 27 H 0.415312 -0.025543 0.548421 -0.045456 0.000092 -0.000001 28 H 0.411038 -0.025670 -0.045456 0.550933 0.000081 -0.000001 29 H -0.001807 -0.000042 0.000092 0.000081 0.550963 -0.005934 30 H -0.000164 -0.000001 -0.000001 -0.000001 -0.005934 0.541513 31 H 0.000000 -0.000000 -0.000000 0.000000 -0.000001 -0.000103 32 H 0.000050 0.000000 -0.000001 0.000002 0.000027 -0.000006 33 O 0.000013 0.000000 -0.000001 0.000001 0.000187 0.000386 34 H 0.000036 0.000000 0.000000 -0.000000 0.000022 -0.001601 31 32 33 34 1 C 0.028476 -0.118921 -0.025381 0.058758 2 C -0.171524 0.270837 0.083367 -0.044674 3 C 0.478224 0.062566 -0.041604 -0.013493 4 C -0.055561 0.028576 -0.061980 0.003969 5 C -0.026395 -0.002539 0.014061 -0.007852 6 C 0.043200 0.003685 0.005882 -0.000459 7 C 0.000209 0.000255 0.000373 0.000030 8 C -0.012122 -0.001912 -0.007037 -0.000217 9 C 0.027988 0.010587 -0.012673 0.004964 10 H -0.000596 -0.000520 0.000155 0.000059 11 H 0.000037 -0.000001 -0.000005 0.000000 12 N -0.000018 -0.000003 -0.000010 -0.000000 13 O 0.000001 -0.000000 -0.000000 -0.000000 14 O 0.000003 -0.000000 -0.000000 -0.000000 15 H -0.000155 -0.000001 -0.000004 0.000000 16 H 0.007870 -0.000048 0.000022 0.000001 17 C 0.002253 -0.027729 -0.072652 0.055399 18 C 0.001669 0.007736 0.080482 0.007043 19 C 0.000173 0.006126 0.040732 0.006484 20 C -0.002256 0.045391 -0.019126 0.001186 21 C -0.002067 0.028769 0.128341 -0.048620 22 H -0.000226 0.004801 0.000549 0.000070 23 H -0.000001 0.000000 0.000031 0.000002 24 O 0.000000 -0.000022 -0.000054 -0.000001 25 C 0.000000 0.000050 0.000013 0.000036 26 H -0.000000 0.000000 0.000000 0.000000 27 H -0.000000 -0.000001 -0.000001 0.000000 28 H 0.000000 0.000002 0.000001 -0.000000 29 H -0.000001 0.000027 0.000187 0.000022 30 H -0.000103 -0.000006 0.000386 -0.001601 31 H 0.599771 -0.006696 0.003656 -0.000613 32 H -0.006696 0.646746 -0.061559 -0.005721 33 O 0.003656 -0.061559 8.151376 0.233137 34 H -0.000613 -0.005721 0.233137 0.467794 Mulliken charges: 1 1 C 0.709293 2 C -0.108336 3 C -0.059578 4 C 0.637577 5 C -0.287316 6 C -0.401312 7 C 0.828513 8 C -0.494165 9 C -0.443925 10 H 0.138673 11 H 0.118245 12 N -0.089007 13 O -0.394459 14 O -0.392444 15 H 0.118353 16 H 0.090138 17 C -0.521238 18 C -0.136091 19 C 0.128524 20 C 0.093964 21 C -0.802474 22 H 0.105293 23 H 0.112333 24 O -0.481327 25 C -0.174745 26 H 0.147198 27 H 0.148397 28 H 0.146249 29 H 0.104714 30 H 0.120988 31 H 0.084803 32 H 0.109524 33 O -0.440664 34 H 0.284300 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.709293 2 C 0.001189 3 C 0.025225 4 C 0.637577 5 C -0.197177 6 C -0.282959 7 C 0.828513 8 C -0.375919 9 C -0.305252 12 N -0.089007 13 O -0.394459 14 O -0.392444 17 C -0.400251 18 C -0.031377 19 C 0.128524 20 C 0.206297 21 C -0.697180 24 O -0.481327 25 C 0.267099 33 O -0.156364 Electronic spatial extent (au): = 7518.0920 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 20.9541 Y= 4.6926 Z= -3.6322 Tot= 21.7782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -205.8790 YY= -140.7976 ZZ= -119.5555 XY= -39.5693 XZ= -3.9126 YZ= 1.8364 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4683 YY= 14.6131 ZZ= 35.8552 XY= -39.5693 XZ= -3.9126 YZ= 1.8364 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 526.7743 YYY= 4.4470 ZZZ= 4.1491 XYY= 133.1954 XXY= 160.8472 XXZ= -41.4882 XZZ= 24.5288 YZZ= -9.0683 YYZ= -37.9241 XYZ= 10.5798 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9572.4713 YYYY= -2652.0079 ZZZZ= -485.4329 XXXY= -1044.1592 XXXZ= -84.2155 YYYX= -286.4188 YYYZ= -0.6666 ZZZX= -6.1741 ZZZY= 11.0340 XXYY= -1793.1948 XXZZ= -1248.8516 YYZZ= -518.5708 XXYZ= 132.0192 YYXZ= 0.7078 ZZXY= -5.8412 N-N= 1.437501097422D+03 E-N=-5.078949251574D+03 KE= 9.322303267401D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FTS\RB3LYP\6-311+G(2d,p)\C15H14N1O4(1-)\ESSELMAN\ 03-Apr-2025\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcfc) SCRF =(PCM,Solvent=Water) freq\\C15H14O4N(-1) (E) to (Z) intermediate E1cB (H2O) TS1\\-1,1\C,-0.0019854248,-0.0037327397,0.0023258485\C,-0.000723 791,-0.0079092748,1.5203182167\C,1.311566514,0.0156998154,2.2516915712 \C,2.6085565688,0.2130813721,1.8579272151\C,3.654638638,0.1464595481,2 .8727810133\C,4.9698970556,0.3223669558,2.5958844719\C,5.4042057216,0. 5877090168,1.2611167609\C,4.412904121,0.6603101271,0.2387879263\C,3.09 30383894,0.4842136207,0.5123465679\H,2.38617175,0.5520020121,-0.299556 3048\H,4.7348764142,0.8615069874,-0.7737668481\N,6.728484677,0.7648993 191,0.9728313495\O,7.1008802997,1.0091938615,-0.2248607723\O,7.6036373 692,0.6863363545,1.9006127281\H,5.7103408705,0.2657426291,3.3814887509 \H,3.3510024234,-0.0542350559,3.8947990011\C,-0.1397974811,1.174012757 ,-0.7377274728\C,-0.1340234912,1.1542620674,-2.1239202385\C,0.00696119 38,-0.0549460818,-2.8113360552\C,0.1299744603,-1.2424089682,-2.0890291 232\C,0.1163696565,-1.2021190878,-0.6958615951\H,0.2058064152,-2.13446 19686,-0.1480187384\H,0.2263149191,-2.1948716865,-2.5907423867\O,0.002 1839374,0.025589948,-4.174635232\C,0.1466059611,-1.1809100593,-4.92362 86309\H,0.1241175607,-0.8855294796,-5.9698522017\H,1.0985511279,-1.670 6453378,-4.7035680254\H,-0.67616852,-1.8716429223,-4.7225413049\H,-0.2 394556136,2.0705033435,-2.6925501459\H,-0.2487217797,2.1186090527,-0.2 199039964\H,1.1695243482,-0.1705441558,3.3136442613\H,-0.5066272767,-0 .9336095099,1.8292325205\O,-0.7853721226,1.0961339901,2.0520994914\H,- 1.6999225837,0.9733044496,1.7626984224\\Version=ES64L-G16RevC.01\State =1-A\HF=-935.9700444\RMSD=4.474e-09\RMSF=2.829e-06\Dipole=-7.7956182,- 2.2584006,-2.7462654\Quadrupole=-49.8248896,26.9970591,22.8278305,-4.3 755409,-10.2971319,1.6302544\PG=C01 [X(C15H14N1O4)]\\@ The archive entry for this job was punched. MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 11 hours 35 minutes 45.5 seconds. Elapsed time: 0 days 0 hours 43 minutes 43.7 seconds. File lengths (MBytes): RWF= 1258 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 16 at Thu Apr 3 13:56:17 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 ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/238228/Gau-107471.chk" ---------------------------------------------------- C15H14O4N(-1) (E) to (Z) intermediate E1cB (H2O) TS1 ---------------------------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0019854248,-0.0037327397,0.0023258485 C,0,-0.000723791,-0.0079092748,1.5203182167 C,0,1.311566514,0.0156998154,2.2516915712 C,0,2.6085565688,0.2130813721,1.8579272151 C,0,3.654638638,0.1464595481,2.8727810133 C,0,4.9698970556,0.3223669558,2.5958844719 C,0,5.4042057216,0.5877090168,1.2611167609 C,0,4.412904121,0.6603101271,0.2387879263 C,0,3.0930383894,0.4842136207,0.5123465679 H,0,2.38617175,0.5520020121,-0.2995563048 H,0,4.7348764142,0.8615069874,-0.7737668481 N,0,6.728484677,0.7648993191,0.9728313495 O,0,7.1008802997,1.0091938615,-0.2248607723 O,0,7.6036373692,0.6863363545,1.9006127281 H,0,5.7103408705,0.2657426291,3.3814887509 H,0,3.3510024234,-0.0542350559,3.8947990011 C,0,-0.1397974811,1.174012757,-0.7377274728 C,0,-0.1340234912,1.1542620674,-2.1239202385 C,0,0.0069611938,-0.0549460818,-2.8113360552 C,0,0.1299744603,-1.2424089682,-2.0890291232 C,0,0.1163696565,-1.2021190878,-0.6958615951 H,0,0.2058064152,-2.1344619686,-0.1480187384 H,0,0.2263149191,-2.1948716865,-2.5907423867 O,0,0.0021839374,0.025589948,-4.174635232 C,0,0.1466059611,-1.1809100593,-4.9236286309 H,0,0.1241175607,-0.8855294796,-5.9698522017 H,0,1.0985511279,-1.6706453378,-4.7035680254 H,0,-0.67616852,-1.8716429223,-4.7225413049 H,0,-0.2394556136,2.0705033435,-2.6925501459 H,0,-0.2487217797,2.1186090527,-0.2199039964 H,0,1.1695243482,-0.1705441558,3.3136442613 H,0,-0.5066272767,-0.9336095099,1.8292325205 O,0,-0.7853721226,1.0961339901,2.0520994914 H,0,-1.6999225837,0.9733044496,1.7626984224 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.518 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.3978 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.392 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5025 calculate D2E/DX2 analytically ! ! R5 R(2,32) 1.0992 calculate D2E/DX2 analytically ! ! R6 R(2,33) 1.4551 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3697 calculate D2E/DX2 analytically ! ! R8 R(3,31) 1.0875 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.459 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4556 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3556 calculate D2E/DX2 analytically ! ! R12 R(5,16) 1.0849 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4285 calculate D2E/DX2 analytically ! ! R14 R(6,15) 1.081 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.4259 calculate D2E/DX2 analytically ! ! R16 R(7,12) 1.3668 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.3594 calculate D2E/DX2 analytically ! ! R18 R(8,11) 1.0814 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.0786 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.2778 calculate D2E/DX2 analytically ! ! R21 R(12,14) 1.2778 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3863 calculate D2E/DX2 analytically ! ! R23 R(17,30) 1.0827 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3981 calculate D2E/DX2 analytically ! ! R25 R(18,29) 1.0835 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.3953 calculate D2E/DX2 analytically ! ! R27 R(19,24) 1.3657 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.3938 calculate D2E/DX2 analytically ! ! R29 R(20,23) 1.0808 calculate D2E/DX2 analytically ! ! R30 R(21,22) 1.0851 calculate D2E/DX2 analytically ! ! R31 R(24,25) 1.4274 calculate D2E/DX2 analytically ! ! R32 R(25,26) 1.0874 calculate D2E/DX2 analytically ! ! R33 R(25,27) 1.0929 calculate D2E/DX2 analytically ! ! R34 R(25,28) 1.0929 calculate D2E/DX2 analytically ! ! R35 R(33,34) 0.9671 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 122.1306 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 119.943 calculate D2E/DX2 analytically ! ! A3 A(17,1,21) 117.9192 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.1728 calculate D2E/DX2 analytically ! ! A5 A(1,2,32) 106.4372 calculate D2E/DX2 analytically ! ! A6 A(1,2,33) 111.2795 calculate D2E/DX2 analytically ! ! A7 A(3,2,32) 106.1651 calculate D2E/DX2 analytically ! ! A8 A(3,2,33) 106.3288 calculate D2E/DX2 analytically ! ! A9 A(32,2,33) 106.743 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 133.5775 calculate D2E/DX2 analytically ! ! A11 A(2,3,31) 111.0123 calculate D2E/DX2 analytically ! ! A12 A(4,3,31) 115.4094 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.188 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 127.4263 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 114.3852 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 123.207 calculate D2E/DX2 analytically ! ! A17 A(4,5,16) 117.5842 calculate D2E/DX2 analytically ! ! A18 A(6,5,16) 119.2088 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.6612 calculate D2E/DX2 analytically ! ! A20 A(5,6,15) 120.6197 calculate D2E/DX2 analytically ! ! A21 A(7,6,15) 118.719 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 117.9062 calculate D2E/DX2 analytically ! ! A23 A(6,7,12) 121.0456 calculate D2E/DX2 analytically ! ! A24 A(8,7,12) 121.0482 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 121.6104 calculate D2E/DX2 analytically ! ! A26 A(7,8,11) 118.2827 calculate D2E/DX2 analytically ! ! A27 A(9,8,11) 120.107 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 122.23 calculate D2E/DX2 analytically ! ! A29 A(4,9,10) 119.3013 calculate D2E/DX2 analytically ! ! A30 A(8,9,10) 118.4685 calculate D2E/DX2 analytically ! ! A31 A(7,12,13) 120.3202 calculate D2E/DX2 analytically ! ! A32 A(7,12,14) 120.1621 calculate D2E/DX2 analytically ! ! A33 A(13,12,14) 119.5177 calculate D2E/DX2 analytically ! ! A34 A(1,17,18) 121.1299 calculate D2E/DX2 analytically ! ! A35 A(1,17,30) 119.4593 calculate D2E/DX2 analytically ! ! A36 A(18,17,30) 119.4103 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 120.29 calculate D2E/DX2 analytically ! ! A38 A(17,18,29) 120.8173 calculate D2E/DX2 analytically ! ! A39 A(19,18,29) 118.8927 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 119.3687 calculate D2E/DX2 analytically ! ! A41 A(18,19,24) 116.0702 calculate D2E/DX2 analytically ! ! A42 A(20,19,24) 124.5589 calculate D2E/DX2 analytically ! ! A43 A(19,20,21) 119.4696 calculate D2E/DX2 analytically ! ! A44 A(19,20,23) 121.1661 calculate D2E/DX2 analytically ! ! A45 A(21,20,23) 119.3617 calculate D2E/DX2 analytically ! ! A46 A(1,21,20) 121.8071 calculate D2E/DX2 analytically ! ! A47 A(1,21,22) 119.5713 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 118.6208 calculate D2E/DX2 analytically ! ! A49 A(19,24,25) 118.2688 calculate D2E/DX2 analytically ! ! A50 A(24,25,26) 105.8531 calculate D2E/DX2 analytically ! ! A51 A(24,25,27) 111.1754 calculate D2E/DX2 analytically ! ! A52 A(24,25,28) 111.191 calculate D2E/DX2 analytically ! ! A53 A(26,25,27) 109.4799 calculate D2E/DX2 analytically ! ! A54 A(26,25,28) 109.4596 calculate D2E/DX2 analytically ! ! A55 A(27,25,28) 109.6008 calculate D2E/DX2 analytically ! ! A56 A(2,33,34) 107.7108 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) -95.5368 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,32) 144.6526 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,33) 28.7252 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,3) 85.4603 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,32) -34.3503 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,33) -150.2777 calculate D2E/DX2 analytically ! ! D7 D(2,1,17,18) 179.7997 calculate D2E/DX2 analytically ! ! D8 D(2,1,17,30) 0.0627 calculate D2E/DX2 analytically ! ! D9 D(21,1,17,18) -1.1781 calculate D2E/DX2 analytically ! ! D10 D(21,1,17,30) 179.0849 calculate D2E/DX2 analytically ! ! D11 D(2,1,21,20) -179.4998 calculate D2E/DX2 analytically ! ! D12 D(2,1,21,22) 0.1965 calculate D2E/DX2 analytically ! ! D13 D(17,1,21,20) 1.4558 calculate D2E/DX2 analytically ! ! D14 D(17,1,21,22) -178.8479 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 9.9187 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,31) -169.7584 calculate D2E/DX2 analytically ! ! D17 D(32,2,3,4) 129.8678 calculate D2E/DX2 analytically ! ! D18 D(32,2,3,31) -49.8093 calculate D2E/DX2 analytically ! ! D19 D(33,2,3,4) -116.7124 calculate D2E/DX2 analytically ! ! D20 D(33,2,3,31) 63.6105 calculate D2E/DX2 analytically ! ! D21 D(1,2,33,34) 62.4841 calculate D2E/DX2 analytically ! ! D22 D(3,2,33,34) -166.2771 calculate D2E/DX2 analytically ! ! D23 D(32,2,33,34) -53.2551 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) -179.2061 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,9) 0.5159 calculate D2E/DX2 analytically ! ! D26 D(31,3,4,5) 0.4602 calculate D2E/DX2 analytically ! ! D27 D(31,3,4,9) -179.8178 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 179.8261 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,16) -0.1812 calculate D2E/DX2 analytically ! ! D30 D(9,4,5,6) 0.0685 calculate D2E/DX2 analytically ! ! D31 D(9,4,5,16) -179.9389 calculate D2E/DX2 analytically ! ! D32 D(3,4,9,8) -179.813 calculate D2E/DX2 analytically ! ! D33 D(3,4,9,10) 0.376 calculate D2E/DX2 analytically ! ! D34 D(5,4,9,8) -0.082 calculate D2E/DX2 analytically ! ! D35 D(5,4,9,10) -179.893 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,7) -0.0299 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,15) 179.8924 calculate D2E/DX2 analytically ! ! D38 D(16,5,6,7) 179.9776 calculate D2E/DX2 analytically ! ! D39 D(16,5,6,15) -0.1001 calculate D2E/DX2 analytically ! ! D40 D(5,6,7,8) -0.001 calculate D2E/DX2 analytically ! ! D41 D(5,6,7,12) -179.9277 calculate D2E/DX2 analytically ! ! D42 D(15,6,7,8) -179.9247 calculate D2E/DX2 analytically ! ! D43 D(15,6,7,12) 0.1486 calculate D2E/DX2 analytically ! ! D44 D(6,7,8,9) -0.0131 calculate D2E/DX2 analytically ! ! D45 D(6,7,8,11) 179.9617 calculate D2E/DX2 analytically ! ! D46 D(12,7,8,9) 179.9136 calculate D2E/DX2 analytically ! ! D47 D(12,7,8,11) -0.1116 calculate D2E/DX2 analytically ! ! D48 D(6,7,12,13) -179.5977 calculate D2E/DX2 analytically ! ! D49 D(6,7,12,14) 0.4481 calculate D2E/DX2 analytically ! ! D50 D(8,7,12,13) 0.4779 calculate D2E/DX2 analytically ! ! D51 D(8,7,12,14) -179.4762 calculate D2E/DX2 analytically ! ! D52 D(7,8,9,4) 0.0579 calculate D2E/DX2 analytically ! ! D53 D(7,8,9,10) 179.8704 calculate D2E/DX2 analytically ! ! D54 D(11,8,9,4) -179.9165 calculate D2E/DX2 analytically ! ! D55 D(11,8,9,10) -0.104 calculate D2E/DX2 analytically ! ! D56 D(1,17,18,19) 0.1929 calculate D2E/DX2 analytically ! ! D57 D(1,17,18,29) -179.8901 calculate D2E/DX2 analytically ! ! D58 D(30,17,18,19) 179.93 calculate D2E/DX2 analytically ! ! D59 D(30,17,18,29) -0.1529 calculate D2E/DX2 analytically ! ! D60 D(17,18,19,20) 0.5574 calculate D2E/DX2 analytically ! ! D61 D(17,18,19,24) -179.951 calculate D2E/DX2 analytically ! ! D62 D(29,18,19,20) -179.3612 calculate D2E/DX2 analytically ! ! D63 D(29,18,19,24) 0.1303 calculate D2E/DX2 analytically ! ! D64 D(18,19,20,21) -0.2923 calculate D2E/DX2 analytically ! ! D65 D(18,19,20,23) 179.1212 calculate D2E/DX2 analytically ! ! D66 D(24,19,20,21) -179.7378 calculate D2E/DX2 analytically ! ! D67 D(24,19,20,23) -0.3242 calculate D2E/DX2 analytically ! ! D68 D(18,19,24,25) 179.8394 calculate D2E/DX2 analytically ! ! D69 D(20,19,24,25) -0.6986 calculate D2E/DX2 analytically ! ! D70 D(19,20,21,1) -0.736 calculate D2E/DX2 analytically ! ! D71 D(19,20,21,22) 179.5648 calculate D2E/DX2 analytically ! ! D72 D(23,20,21,1) 179.8397 calculate D2E/DX2 analytically ! ! D73 D(23,20,21,22) 0.1406 calculate D2E/DX2 analytically ! ! D74 D(19,24,25,26) -179.53 calculate D2E/DX2 analytically ! ! D75 D(19,24,25,27) -60.7291 calculate D2E/DX2 analytically ! ! D76 D(19,24,25,28) 61.6849 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001985 -0.003733 0.002326 2 6 0 -0.000724 -0.007909 1.520318 3 6 0 1.311567 0.015700 2.251692 4 6 0 2.608557 0.213081 1.857927 5 6 0 3.654639 0.146460 2.872781 6 6 0 4.969897 0.322367 2.595884 7 6 0 5.404206 0.587709 1.261117 8 6 0 4.412904 0.660310 0.238788 9 6 0 3.093038 0.484214 0.512347 10 1 0 2.386172 0.552002 -0.299556 11 1 0 4.734876 0.861507 -0.773767 12 7 0 6.728485 0.764899 0.972831 13 8 0 7.100880 1.009194 -0.224861 14 8 0 7.603637 0.686336 1.900613 15 1 0 5.710341 0.265743 3.381489 16 1 0 3.351002 -0.054235 3.894799 17 6 0 -0.139797 1.174013 -0.737727 18 6 0 -0.134023 1.154262 -2.123920 19 6 0 0.006961 -0.054946 -2.811336 20 6 0 0.129974 -1.242409 -2.089029 21 6 0 0.116370 -1.202119 -0.695862 22 1 0 0.205806 -2.134462 -0.148019 23 1 0 0.226315 -2.194872 -2.590742 24 8 0 0.002184 0.025590 -4.174635 25 6 0 0.146606 -1.180910 -4.923629 26 1 0 0.124118 -0.885529 -5.969852 27 1 0 1.098551 -1.670645 -4.703568 28 1 0 -0.676169 -1.871643 -4.722541 29 1 0 -0.239456 2.070503 -2.692550 30 1 0 -0.248722 2.118609 -0.219904 31 1 0 1.169524 -0.170544 3.313644 32 1 0 -0.506627 -0.933610 1.829233 33 8 0 -0.785372 1.096134 2.052099 34 1 0 -1.699923 0.973304 1.762698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517999 0.000000 3 C 2.604888 1.502521 0.000000 4 C 3.210170 2.640296 1.369742 0.000000 5 C 4.651126 3.900597 2.427517 1.458991 0.000000 6 C 5.617161 5.096371 3.687261 2.476379 1.355551 7 C 5.582227 5.443823 4.249486 2.883086 2.419328 8 C 4.470807 4.644238 3.753079 2.465217 2.788714 9 C 3.174490 3.290829 2.533470 1.455618 2.449719 10 H 2.470479 3.053312 2.819798 2.195235 3.440523 11 H 4.877378 5.333350 4.646272 3.444925 3.869821 12 N 6.843384 6.795530 5.616029 4.249907 3.666170 13 O 7.178324 7.383287 6.374676 5.015254 4.713415 14 O 7.869256 7.645450 6.337442 5.017631 4.102581 15 H 6.642442 6.012911 4.548426 3.456165 2.121067 16 H 5.137745 4.107843 2.619922 2.184383 1.084894 17 C 1.397768 2.552460 3.519201 3.900546 5.337545 18 C 2.424729 3.827386 4.746792 4.925716 6.351114 19 C 2.814142 4.331916 5.228885 5.351837 6.756871 20 C 2.434235 3.816865 4.671280 4.882652 6.242738 21 C 1.391978 2.520179 3.405826 3.838701 5.203193 22 H 2.146110 2.710762 3.406539 3.912542 5.120769 23 H 3.402530 4.662099 5.432639 5.591420 6.861875 24 O 4.177066 5.695053 6.558373 6.574203 7.938584 25 C 5.066839 6.551495 7.367104 7.348055 8.651717 26 H 6.038243 7.542444 8.355599 8.285742 9.577147 27 H 5.112261 6.535278 7.159942 6.991549 8.199788 28 H 5.125230 6.550040 7.493536 7.644479 8.973157 29 H 3.408989 4.703727 5.574353 5.680496 7.059662 30 H 2.148162 2.758977 3.600765 4.014033 5.356332 31 H 3.516403 2.147545 1.087477 2.082569 2.543746 32 H 2.111142 1.099221 2.094156 3.319653 4.423989 33 O 2.454582 1.455121 2.367346 3.512298 4.614011 34 H 2.633724 1.977070 3.197685 4.376071 5.530577 6 7 8 9 10 6 C 0.000000 7 C 1.428508 0.000000 8 C 2.445476 1.425870 0.000000 9 C 2.808901 2.431638 1.359371 0.000000 10 H 3.887409 3.397868 2.099807 1.078630 0.000000 11 H 3.420593 2.159564 1.081394 2.119450 2.416005 12 N 2.433674 1.366828 2.431393 3.675228 4.529898 13 O 3.601309 2.294446 2.749892 4.108756 4.737413 14 O 2.748175 2.292636 3.597654 4.723732 5.663986 15 H 1.081035 2.166416 3.422805 3.889727 4.968112 16 H 2.109462 3.400591 3.873581 3.434743 4.346382 17 C 6.160134 5.922424 4.684503 3.534082 2.638070 18 C 7.001329 6.515477 5.147905 4.220521 3.168975 19 C 7.349227 6.791769 5.406217 4.567432 3.512558 20 C 6.915330 6.510785 5.232835 4.304431 3.393015 21 C 6.059404 5.915611 4.775188 3.628228 2.895859 22 H 6.021758 6.034835 5.065574 3.953436 3.463242 23 H 7.465866 7.027811 5.803950 5.002476 4.178496 24 O 8.402749 7.684089 6.271812 5.633073 4.580038 25 C 9.059087 8.307915 6.945642 6.403431 5.422240 26 H 9.915263 9.073956 7.702631 7.260137 6.271813 27 H 8.499496 7.695212 6.391023 5.985579 5.098377 28 H 9.500057 8.878261 7.544815 6.867389 5.900405 29 H 7.626328 7.048480 5.676781 4.888067 3.863442 30 H 6.195896 6.040916 4.905893 3.791411 3.066475 31 H 3.898843 4.766586 4.545830 3.460619 3.880402 32 H 5.670763 6.129854 5.410350 4.086809 3.886781 33 O 5.832456 6.260593 5.522691 4.217506 3.985606 34 H 6.753104 7.132244 6.307687 4.977456 4.596363 11 12 13 14 15 11 H 0.000000 12 N 2.652247 0.000000 13 O 2.433328 1.277820 0.000000 14 O 3.925911 1.277827 2.207859 0.000000 15 H 4.309596 2.662218 3.935998 2.440177 0.000000 16 H 4.954715 4.540513 5.671337 4.755011 2.435642 17 C 4.884814 7.089900 7.260690 8.195087 7.212282 18 C 5.061107 7.538932 7.481397 8.734255 8.078093 19 C 5.229221 7.756993 7.625348 8.970031 8.425109 20 C 5.230822 7.546165 7.558992 8.688667 7.958742 21 C 5.059173 7.097448 7.341331 8.146602 7.076151 22 H 5.466248 7.225506 7.578293 8.178123 6.965508 23 H 5.741949 7.983578 7.945004 9.104862 8.473294 24 O 5.887533 8.502124 8.182890 9.753323 9.472895 25 C 6.514986 9.048510 8.673921 10.279309 10.100640 26 H 7.163137 9.723293 9.234182 10.970788 10.953488 27 H 5.922668 8.357604 7.954138 9.564869 9.507173 28 H 7.234800 9.706571 9.434556 10.907090 10.537135 29 H 5.466935 7.980715 7.816419 9.193866 8.692019 30 H 5.169460 7.206702 7.432865 8.258786 7.205107 31 H 5.521213 6.103810 7.006696 6.642945 4.562232 32 H 6.121390 7.480989 8.115908 8.270775 6.519098 33 O 6.205942 7.598196 8.208842 8.400379 6.682149 34 H 6.917571 8.467902 9.022517 9.309006 7.617948 16 17 18 19 20 16 H 0.000000 17 C 5.929130 0.000000 18 C 7.059097 1.386345 0.000000 19 C 7.493655 2.414898 1.398071 0.000000 20 C 6.898766 2.781706 2.411420 1.395324 0.000000 21 C 5.731898 2.390267 2.766691 2.408985 1.393816 22 H 5.528470 3.378343 3.851672 3.384846 2.137529 23 H 7.510542 3.862264 3.400656 2.162420 1.080825 24 O 8.737089 3.626482 2.344757 1.365684 2.444157 25 C 9.449985 4.811388 3.656521 2.397723 2.835315 26 H 10.412261 5.629076 4.361030 3.267999 3.897202 27 H 9.034281 5.035224 4.019195 2.717093 2.820876 28 H 9.683988 5.044051 4.025277 2.723923 2.825100 29 H 7.797376 2.152895 1.083492 2.142981 3.387640 30 H 5.883030 1.082713 2.137381 3.391937 3.864386 31 H 2.260556 4.464949 5.746430 6.235407 5.605215 32 H 4.463314 3.341544 4.486141 4.750863 3.981632 33 O 4.672096 2.864606 4.226911 5.060216 4.843097 34 H 5.577951 2.954049 4.194114 4.989243 4.805592 21 22 23 24 25 21 C 0.000000 22 H 1.085078 0.000000 23 H 2.142013 2.443557 0.000000 24 O 3.690823 4.573940 2.736677 0.000000 25 C 4.227928 4.870238 2.544962 1.427407 0.000000 26 H 5.283490 5.954851 3.625356 2.016881 1.087354 27 H 4.152819 4.665313 2.345131 2.087823 1.092917 28 H 4.158188 4.666177 2.337417 2.088027 1.092935 29 H 3.850121 4.935041 4.291938 2.537053 3.962126 30 H 3.374472 4.277894 4.944962 4.481471 5.759178 31 H 4.271934 4.094977 6.312632 7.581259 8.361810 32 H 2.614636 2.420564 4.654478 6.101261 6.788888 33 O 3.694103 4.032332 5.780157 6.366988 7.396911 34 H 3.751787 4.115927 5.718407 6.248781 7.263420 26 27 28 29 30 26 H 0.000000 27 H 1.780282 0.000000 28 H 1.780074 1.786166 0.000000 29 H 4.428434 4.453162 4.455569 0.000000 30 H 6.498135 6.023026 6.031465 2.473131 0.000000 31 H 9.369492 8.156656 8.419062 6.563680 4.442703 32 H 7.824696 6.767370 6.620755 5.435310 3.685311 33 O 8.312994 7.539448 7.396985 4.874333 2.548617 34 H 8.159334 7.525591 7.155427 4.815189 2.710797 31 32 33 34 31 H 0.000000 32 H 2.365424 0.000000 33 O 2.649073 2.060880 0.000000 34 H 3.456523 2.250489 0.967079 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.912054 1.282773 -0.080993 2 6 0 1.091892 2.547360 -0.261200 3 6 0 -0.399743 2.438573 -0.405281 4 6 0 -1.291321 1.411044 -0.245703 5 6 0 -2.703605 1.679001 -0.495317 6 6 0 -3.671018 0.737536 -0.371725 7 6 0 -3.343236 -0.596924 0.018675 8 6 0 -1.973279 -0.900794 0.271630 9 6 0 -1.000201 0.040404 0.148529 10 1 0 0.019579 -0.244396 0.354394 11 1 0 -1.718365 -1.909009 0.568169 12 7 0 -4.312169 -1.552753 0.144290 13 8 0 -4.004337 -2.740282 0.501836 14 8 0 -5.533556 -1.264352 -0.096295 15 1 0 -4.705887 0.982688 -0.565591 16 1 0 -2.978973 2.685076 -0.793610 17 6 0 2.289725 0.815167 1.180937 18 6 0 3.035639 -0.344898 1.321702 19 6 0 3.429696 -1.071076 0.193879 20 6 0 3.075072 -0.610755 -1.074693 21 6 0 2.329536 0.560708 -1.195414 22 1 0 2.067469 0.909980 -2.188754 23 1 0 3.376264 -1.141539 -1.966732 24 8 0 4.160398 -2.199985 0.432065 25 6 0 4.584522 -2.979216 -0.686152 26 1 0 5.133841 -3.820609 -0.270644 27 1 0 3.728983 -3.348722 -1.257104 28 1 0 5.242093 -2.403403 -1.342312 29 1 0 3.324133 -0.703732 2.302499 30 1 0 1.991239 1.365794 2.064103 31 1 0 -0.833066 3.390186 -0.704063 32 1 0 1.454371 3.024496 -1.182740 33 8 0 1.330679 3.490355 0.820982 34 1 0 2.263627 3.743171 0.790407 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4826466 0.1773819 0.1388391 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1437.5010974222 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 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= 34. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.14D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 7.82D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/238228/Gau-107471.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= 21290688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 353. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1677 754. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2141. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2654 357. Error on total polarization charges = 0.02395 SCF Done: E(RB3LYP) = -935.970044449 A.U. after 1 cycles NFock= 1 Conv=0.50D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 622 NBasis= 624 NAE= 72 NBE= 72 NFC= 0 NFV= 0 NROrb= 622 NOA= 72 NOB= 72 NVA= 550 NVB= 550 **** Warning!!: The largest alpha MO coefficient is 0.21538335D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 35 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.96D-14 1.00D-09 XBig12= 8.44D+02 2.59D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.96D-14 1.00D-09 XBig12= 2.54D+02 3.53D+00. 102 vectors produced by pass 2 Test12= 3.96D-14 1.00D-09 XBig12= 4.78D+00 1.89D-01. 102 vectors produced by pass 3 Test12= 3.96D-14 1.00D-09 XBig12= 3.53D-02 2.59D-02. 102 vectors produced by pass 4 Test12= 3.96D-14 1.00D-09 XBig12= 1.43D-04 1.24D-03. 102 vectors produced by pass 5 Test12= 3.96D-14 1.00D-09 XBig12= 2.86D-07 5.60D-05. 47 vectors produced by pass 6 Test12= 3.96D-14 1.00D-09 XBig12= 4.33D-10 2.62D-06. 3 vectors produced by pass 7 Test12= 3.96D-14 1.00D-09 XBig12= 6.00D-13 5.68D-08. 3 vectors produced by pass 8 Test12= 3.96D-14 1.00D-09 XBig12= 7.53D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 665 with 105 vectors. Isotropic polarizability for W= 0.000000 387.67 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) (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) (A) (A) (A) (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 -- -19.16031 -19.12536 -19.10121 -19.10105 -14.48926 Alpha occ. eigenvalues -- -10.23799 -10.23024 -10.22102 -10.19116 -10.18168 Alpha occ. eigenvalues -- -10.17800 -10.17661 -10.17618 -10.17551 -10.17389 Alpha occ. eigenvalues -- -10.17089 -10.16949 -10.16368 -10.16125 -10.15511 Alpha occ. eigenvalues -- -1.15201 -1.07205 -1.02082 -0.97730 -0.86442 Alpha occ. eigenvalues -- -0.85903 -0.80384 -0.77605 -0.75601 -0.74715 Alpha occ. eigenvalues -- -0.73935 -0.70731 -0.67262 -0.62049 -0.61106 Alpha occ. eigenvalues -- -0.59664 -0.58314 -0.55595 -0.54073 -0.52153 Alpha occ. eigenvalues -- -0.51746 -0.49656 -0.48512 -0.48199 -0.47600 Alpha occ. eigenvalues -- -0.47275 -0.45527 -0.45240 -0.44596 -0.43048 Alpha occ. eigenvalues -- -0.42682 -0.42067 -0.41909 -0.40224 -0.39383 Alpha occ. eigenvalues -- -0.38196 -0.36905 -0.36583 -0.36156 -0.34448 Alpha occ. eigenvalues -- -0.33545 -0.33427 -0.31361 -0.29096 -0.28515 Alpha occ. eigenvalues -- -0.27644 -0.27580 -0.26472 -0.25809 -0.25057 Alpha occ. eigenvalues -- -0.22708 -0.16578 Alpha virt. eigenvalues -- -0.06172 -0.02339 -0.00937 -0.00092 0.00021 Alpha virt. eigenvalues -- 0.01064 0.01375 0.01874 0.02845 0.03026 Alpha virt. eigenvalues -- 0.03285 0.03818 0.04408 0.04779 0.05156 Alpha virt. eigenvalues -- 0.05543 0.06043 0.06411 0.07017 0.07390 Alpha virt. eigenvalues -- 0.07952 0.08294 0.09029 0.09493 0.09601 Alpha virt. eigenvalues -- 0.10196 0.10615 0.11249 0.11550 0.12208 Alpha virt. eigenvalues -- 0.12587 0.12679 0.12850 0.13599 0.14131 Alpha virt. eigenvalues -- 0.14378 0.14621 0.14705 0.14916 0.15274 Alpha virt. eigenvalues -- 0.15777 0.16060 0.16493 0.16804 0.17189 Alpha virt. eigenvalues -- 0.17721 0.17801 0.18067 0.18478 0.18641 Alpha virt. eigenvalues -- 0.18899 0.19576 0.19858 0.20028 0.20453 Alpha virt. eigenvalues -- 0.20760 0.20777 0.20982 0.21395 0.21517 Alpha virt. eigenvalues -- 0.21756 0.21991 0.22366 0.22574 0.23014 Alpha virt. eigenvalues -- 0.23084 0.23361 0.23677 0.24148 0.24251 Alpha virt. eigenvalues -- 0.24803 0.24960 0.25451 0.25803 0.26005 Alpha virt. eigenvalues -- 0.26389 0.26515 0.26868 0.27451 0.27745 Alpha virt. eigenvalues -- 0.28092 0.28160 0.28737 0.28946 0.29646 Alpha virt. eigenvalues -- 0.30302 0.30530 0.30799 0.31099 0.31493 Alpha virt. eigenvalues -- 0.31867 0.32652 0.32667 0.33123 0.33774 Alpha virt. eigenvalues -- 0.34238 0.34432 0.34709 0.35763 0.35988 Alpha virt. eigenvalues -- 0.36344 0.36863 0.38335 0.38584 0.38957 Alpha virt. eigenvalues -- 0.39638 0.40345 0.40646 0.41414 0.42179 Alpha virt. eigenvalues -- 0.42646 0.43211 0.44208 0.44837 0.44994 Alpha virt. eigenvalues -- 0.45991 0.47860 0.49215 0.49342 0.50642 Alpha virt. eigenvalues -- 0.51219 0.51576 0.52248 0.53227 0.53484 Alpha virt. eigenvalues -- 0.53772 0.53842 0.54795 0.54841 0.55241 Alpha virt. eigenvalues -- 0.55947 0.56690 0.57230 0.57285 0.57791 Alpha virt. eigenvalues -- 0.58332 0.59138 0.59967 0.60290 0.61077 Alpha virt. eigenvalues -- 0.61956 0.62052 0.62384 0.62801 0.63455 Alpha virt. eigenvalues -- 0.63606 0.64678 0.64852 0.65320 0.65646 Alpha virt. eigenvalues -- 0.66251 0.66821 0.67316 0.67812 0.68124 Alpha virt. eigenvalues -- 0.69197 0.69226 0.69370 0.70329 0.70518 Alpha virt. eigenvalues -- 0.70839 0.71582 0.71649 0.72845 0.72986 Alpha virt. eigenvalues -- 0.73573 0.74269 0.75223 0.75789 0.76580 Alpha virt. eigenvalues -- 0.76871 0.77064 0.78239 0.78419 0.79733 Alpha virt. eigenvalues -- 0.80470 0.81199 0.81789 0.82647 0.82948 Alpha virt. eigenvalues -- 0.83312 0.83825 0.83849 0.84253 0.85174 Alpha virt. eigenvalues -- 0.85708 0.86255 0.86474 0.86942 0.87664 Alpha virt. eigenvalues -- 0.88176 0.88610 0.88892 0.89779 0.90335 Alpha virt. eigenvalues -- 0.91176 0.91937 0.93381 0.93918 0.95274 Alpha virt. eigenvalues -- 0.97309 0.98540 0.98831 0.99522 0.99994 Alpha virt. eigenvalues -- 1.01209 1.03268 1.03939 1.04521 1.05850 Alpha virt. eigenvalues -- 1.06495 1.06869 1.07619 1.08805 1.09340 Alpha virt. eigenvalues -- 1.09922 1.11204 1.12166 1.12243 1.12892 Alpha virt. eigenvalues -- 1.13194 1.14660 1.15374 1.16321 1.17990 Alpha virt. eigenvalues -- 1.18120 1.18904 1.19163 1.19576 1.19959 Alpha virt. eigenvalues -- 1.20402 1.20873 1.21014 1.21859 1.23152 Alpha virt. eigenvalues -- 1.23788 1.24085 1.25350 1.25948 1.26543 Alpha virt. eigenvalues -- 1.28481 1.30298 1.30451 1.31088 1.31790 Alpha virt. eigenvalues -- 1.32588 1.33103 1.34204 1.34433 1.35147 Alpha virt. eigenvalues -- 1.36054 1.36780 1.37238 1.38639 1.38853 Alpha virt. eigenvalues -- 1.39392 1.39696 1.40260 1.41367 1.42521 Alpha virt. eigenvalues -- 1.42911 1.44415 1.45991 1.47475 1.48320 Alpha virt. eigenvalues -- 1.50357 1.52922 1.53982 1.55098 1.55323 Alpha virt. eigenvalues -- 1.55823 1.56225 1.58443 1.59357 1.60602 Alpha virt. eigenvalues -- 1.61704 1.62560 1.63401 1.64795 1.65498 Alpha virt. eigenvalues -- 1.66468 1.67533 1.68277 1.69386 1.70536 Alpha virt. eigenvalues -- 1.71341 1.73239 1.73781 1.75292 1.76933 Alpha virt. eigenvalues -- 1.78212 1.79120 1.79487 1.79624 1.80349 Alpha virt. eigenvalues -- 1.81598 1.83293 1.83976 1.85386 1.87663 Alpha virt. eigenvalues -- 1.88204 1.88559 1.89019 1.90311 1.92931 Alpha virt. eigenvalues -- 1.93217 1.94306 1.96097 1.97552 1.98834 Alpha virt. eigenvalues -- 1.99451 2.01328 2.02838 2.05126 2.07828 Alpha virt. eigenvalues -- 2.09717 2.13377 2.14307 2.16449 2.17592 Alpha virt. eigenvalues -- 2.19963 2.20271 2.21165 2.23727 2.25234 Alpha virt. eigenvalues -- 2.25906 2.27478 2.28685 2.30672 2.33241 Alpha virt. eigenvalues -- 2.34996 2.36374 2.36915 2.38442 2.39666 Alpha virt. eigenvalues -- 2.40343 2.41205 2.47383 2.49512 2.51493 Alpha virt. eigenvalues -- 2.53376 2.54814 2.56155 2.59151 2.61115 Alpha virt. eigenvalues -- 2.62945 2.63936 2.64211 2.65283 2.66532 Alpha virt. eigenvalues -- 2.67717 2.69127 2.69702 2.72048 2.75141 Alpha virt. eigenvalues -- 2.77334 2.78618 2.79203 2.79849 2.80996 Alpha virt. eigenvalues -- 2.82770 2.84202 2.84718 2.85652 2.86689 Alpha virt. eigenvalues -- 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eigenvalues -- 3.72422 3.73680 3.75114 3.76005 3.77308 Alpha virt. eigenvalues -- 3.77495 3.78477 3.79394 3.80434 3.81824 Alpha virt. eigenvalues -- 3.82746 3.84104 3.85258 3.85860 3.87038 Alpha virt. eigenvalues -- 3.89574 3.91069 3.93667 3.94594 3.96146 Alpha virt. eigenvalues -- 3.96308 3.97268 3.98906 4.00150 4.02116 Alpha virt. eigenvalues -- 4.03156 4.06421 4.08827 4.11241 4.11727 Alpha virt. eigenvalues -- 4.12727 4.13653 4.15813 4.17728 4.20670 Alpha virt. eigenvalues -- 4.21473 4.26009 4.31539 4.37958 4.41896 Alpha virt. eigenvalues -- 4.44891 4.50093 4.55465 4.59173 4.69333 Alpha virt. eigenvalues -- 4.70933 4.75078 4.78642 4.82917 4.88747 Alpha virt. eigenvalues -- 4.91920 4.92543 5.04416 5.04456 5.04872 Alpha virt. eigenvalues -- 5.05536 5.09963 5.11545 5.17018 5.24938 Alpha virt. eigenvalues -- 5.26472 5.27338 5.45165 5.50089 5.53396 Alpha virt. eigenvalues -- 5.62687 5.79565 5.89034 6.04371 6.25466 Alpha virt. eigenvalues -- 6.77881 6.79266 6.85812 6.89450 6.92261 Alpha virt. eigenvalues -- 6.96035 6.98196 7.00029 7.01371 7.03307 Alpha virt. eigenvalues -- 7.07899 7.08350 7.08537 7.18949 7.19621 Alpha virt. eigenvalues -- 7.32418 7.34864 7.36881 7.44726 7.51939 Alpha virt. eigenvalues -- 23.74444 23.76022 23.93046 23.96670 23.99662 Alpha virt. eigenvalues -- 24.03653 24.06640 24.07673 24.10442 24.11934 Alpha virt. eigenvalues -- 24.13583 24.16361 24.16790 24.22734 24.29551 Alpha virt. eigenvalues -- 35.60008 49.99246 50.00447 50.04840 50.09768 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 11.071880 -3.424221 -0.168969 0.985885 -0.751823 0.172384 2 C -3.424221 17.998615 -2.520567 -3.025498 1.096924 -0.984196 3 C -0.168969 -2.520567 8.309927 0.094991 0.270352 -0.216002 4 C 0.985885 -3.025498 0.094991 9.832601 -1.003921 -0.238117 5 C -0.751823 1.096924 0.270352 -1.003921 11.210337 -1.823583 6 C 0.172384 -0.984196 -0.216002 -0.238117 -1.823583 9.585572 7 C 0.017679 -0.040428 -0.529285 -1.097188 -1.004530 0.698850 8 C -0.186907 0.796416 -0.407168 -0.601723 0.201737 -2.052761 9 C 0.242616 -0.537114 -0.203666 0.497334 -2.410707 0.605880 10 H 0.002471 -0.022202 -0.009190 -0.135707 -0.017991 0.000481 11 H -0.002453 -0.000525 -0.000176 0.056418 -0.000134 -0.007340 12 N 0.002693 -0.001439 0.003478 -0.005221 0.059261 -0.119355 13 O -0.001517 0.001048 0.005900 0.030434 0.022854 0.045699 14 O -0.000222 -0.000165 0.001792 0.019658 0.102145 0.167696 15 H -0.000336 0.000935 0.002630 0.006575 0.025459 0.425582 16 H 0.001198 0.000224 -0.005272 -0.063104 0.381861 -0.014090 17 C -0.551073 -2.885540 0.297463 0.482382 -0.094126 0.127622 18 C 0.947012 -0.569156 0.222489 0.281203 -0.123939 0.039272 19 C -1.588063 -1.028158 0.131894 -0.048109 -0.029247 0.011059 20 C 0.148692 0.355477 -0.157409 0.057373 -0.022146 -0.006298 21 C -1.465106 0.876708 0.419345 -0.681112 0.220587 -0.069505 22 H -0.011338 -0.080483 0.025854 0.005204 -0.000805 0.000576 23 H 0.035308 0.002700 0.001663 0.000997 -0.000120 0.000070 24 O -0.073349 -0.011071 -0.000469 -0.003549 0.000127 -0.000033 25 C -0.027128 -0.018499 -0.001090 -0.000984 -0.000751 0.000187 26 H -0.001544 -0.000123 0.000016 -0.000017 -0.000000 0.000000 27 H -0.000743 -0.000568 -0.000045 0.000191 -0.000041 0.000006 28 H 0.002827 0.000782 0.000124 -0.000090 0.000002 -0.000000 29 H 0.029000 0.002998 0.002073 -0.000092 -0.000127 0.000059 30 H -0.057080 -0.012545 0.003203 0.000606 0.002382 -0.000708 31 H 0.028476 -0.171524 0.478224 -0.055561 -0.026395 0.043200 32 H -0.118921 0.270837 0.062566 0.028576 -0.002539 0.003685 33 O -0.025381 0.083367 -0.041604 -0.061980 0.014061 0.005882 34 H 0.058758 -0.044674 -0.013493 0.003969 -0.007852 -0.000459 7 8 9 10 11 12 1 C 0.017679 -0.186907 0.242616 0.002471 -0.002453 0.002693 2 C -0.040428 0.796416 -0.537114 -0.022202 -0.000525 -0.001439 3 C -0.529285 -0.407168 -0.203666 -0.009190 -0.000176 0.003478 4 C -1.097188 -0.601723 0.497334 -0.135707 0.056418 -0.005221 5 C -1.004530 0.201737 -2.410707 -0.017991 -0.000134 0.059261 6 C 0.698850 -2.052761 0.605880 0.000481 -0.007340 -0.119355 7 C 9.309008 0.348530 -1.549893 0.034408 -0.149388 0.212462 8 C 0.348530 8.416384 -0.261614 -0.038329 0.445992 -0.039981 9 C -1.549893 -0.261614 9.514871 0.472657 0.001791 -0.016170 10 H 0.034408 -0.038329 0.472657 0.566709 -0.007737 -0.000321 11 H -0.149388 0.445992 0.001791 -0.007737 0.549161 -0.003522 12 N 0.212462 -0.039981 -0.016170 -0.000321 -0.003522 6.411800 13 O -0.487723 0.194503 0.109175 0.000179 -0.001773 0.297393 14 O -0.432904 0.015355 0.053338 0.000082 -0.000482 0.291073 15 H -0.105790 -0.008804 0.000595 0.000099 -0.000454 -0.002684 16 H 0.019411 0.004377 0.009223 -0.000506 0.000090 -0.000257 17 C -0.038518 -0.177659 -0.145128 0.030246 0.002043 -0.000561 18 C 0.009914 -0.046467 0.136576 -0.021931 -0.000995 0.000331 19 C -0.020933 -0.104705 0.047717 0.015347 0.000681 0.000068 20 C 0.041554 0.067785 0.129023 0.002713 -0.000364 -0.000170 21 C -0.066134 -0.055163 -0.267570 -0.009300 0.000883 0.000160 22 H 0.000074 -0.002622 -0.003805 -0.000019 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0.000027 -0.000006 33 O 0.000013 0.000000 -0.000001 0.000001 0.000187 0.000386 34 H 0.000036 0.000000 0.000000 -0.000000 0.000022 -0.001601 31 32 33 34 1 C 0.028476 -0.118921 -0.025381 0.058758 2 C -0.171524 0.270837 0.083367 -0.044674 3 C 0.478224 0.062566 -0.041604 -0.013493 4 C -0.055561 0.028576 -0.061980 0.003969 5 C -0.026395 -0.002539 0.014061 -0.007852 6 C 0.043200 0.003685 0.005882 -0.000459 7 C 0.000209 0.000255 0.000373 0.000030 8 C -0.012122 -0.001912 -0.007037 -0.000217 9 C 0.027988 0.010587 -0.012673 0.004964 10 H -0.000596 -0.000520 0.000155 0.000059 11 H 0.000037 -0.000001 -0.000005 0.000000 12 N -0.000018 -0.000003 -0.000010 -0.000000 13 O 0.000001 -0.000000 -0.000000 -0.000000 14 O 0.000003 -0.000000 -0.000000 -0.000000 15 H -0.000155 -0.000001 -0.000004 0.000000 16 H 0.007870 -0.000048 0.000022 0.000001 17 C 0.002253 -0.027729 -0.072652 0.055399 18 C 0.001669 0.007736 0.080482 0.007043 19 C 0.000173 0.006126 0.040732 0.006484 20 C -0.002256 0.045391 -0.019126 0.001186 21 C -0.002067 0.028769 0.128341 -0.048620 22 H -0.000226 0.004801 0.000549 0.000070 23 H -0.000001 0.000000 0.000031 0.000002 24 O 0.000000 -0.000022 -0.000054 -0.000001 25 C 0.000000 0.000050 0.000013 0.000036 26 H -0.000000 0.000000 0.000000 0.000000 27 H -0.000000 -0.000001 -0.000001 0.000000 28 H 0.000000 0.000002 0.000001 -0.000000 29 H -0.000001 0.000027 0.000187 0.000022 30 H -0.000103 -0.000006 0.000386 -0.001601 31 H 0.599771 -0.006696 0.003656 -0.000613 32 H -0.006696 0.646746 -0.061559 -0.005721 33 O 0.003656 -0.061559 8.151376 0.233137 34 H -0.000613 -0.005721 0.233137 0.467794 Mulliken charges: 1 1 C 0.709293 2 C -0.108336 3 C -0.059577 4 C 0.637577 5 C -0.287316 6 C -0.401313 7 C 0.828513 8 C -0.494165 9 C -0.443925 10 H 0.138673 11 H 0.118245 12 N -0.089007 13 O -0.394459 14 O -0.392444 15 H 0.118353 16 H 0.090138 17 C -0.521238 18 C -0.136091 19 C 0.128524 20 C 0.093964 21 C -0.802474 22 H 0.105293 23 H 0.112333 24 O -0.481327 25 C -0.174745 26 H 0.147198 27 H 0.148397 28 H 0.146249 29 H 0.104714 30 H 0.120988 31 H 0.084803 32 H 0.109524 33 O -0.440664 34 H 0.284300 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.709293 2 C 0.001189 3 C 0.025226 4 C 0.637577 5 C -0.197177 6 C -0.282959 7 C 0.828513 8 C -0.375920 9 C -0.305252 12 N -0.089007 13 O -0.394459 14 O -0.392444 17 C -0.400251 18 C -0.031377 19 C 0.128524 20 C 0.206297 21 C -0.697181 24 O -0.481327 25 C 0.267099 33 O -0.156364 APT charges: 1 1 C -0.211172 2 C 1.158998 3 C -0.666398 4 C 0.560084 5 C -0.302587 6 C 0.380654 7 C -1.359656 8 C 0.499946 9 C -0.376901 10 H 0.071119 11 H 0.081872 12 N 3.227693 13 O -1.539906 14 O -1.632459 15 H 0.084393 16 H 0.020057 17 C 0.014294 18 C -0.183657 19 C 0.807671 20 C -0.225947 21 C 0.052650 22 H 0.041101 23 H 0.073837 24 O -1.161152 25 C 0.625960 26 H -0.003237 27 H -0.036144 28 H -0.039438 29 H 0.058038 30 H 0.070373 31 H -0.051872 32 H -0.238706 33 O -1.028390 34 H 0.228883 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.211172 2 C 0.920293 3 C -0.718270 4 C 0.560084 5 C -0.282530 6 C 0.465047 7 C -1.359656 8 C 0.581818 9 C -0.305782 12 N 3.227693 13 O -1.539906 14 O -1.632459 17 C 0.084667 18 C -0.125620 19 C 0.807671 20 C -0.152109 21 C 0.093751 24 O -1.161152 25 C 0.547141 33 O -0.799507 Electronic spatial extent (au): = 7518.0920 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 20.9541 Y= 4.6926 Z= -3.6322 Tot= 21.7782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -205.8790 YY= -140.7976 ZZ= -119.5555 XY= -39.5693 XZ= -3.9126 YZ= 1.8364 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4683 YY= 14.6131 ZZ= 35.8552 XY= -39.5693 XZ= -3.9126 YZ= 1.8364 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 526.7745 YYY= 4.4470 ZZZ= 4.1491 XYY= 133.1953 XXY= 160.8472 XXZ= -41.4882 XZZ= 24.5288 YZZ= -9.0683 YYZ= -37.9241 XYZ= 10.5798 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9572.4727 YYYY= -2652.0079 ZZZZ= -485.4329 XXXY= -1044.1593 XXXZ= -84.2156 YYYX= -286.4187 YYYZ= -0.6666 ZZZX= -6.1741 ZZZY= 11.0340 XXYY= -1793.1948 XXZZ= -1248.8516 YYZZ= -518.5708 XXYZ= 132.0191 YYXZ= 0.7077 ZZXY= -5.8412 N-N= 1.437501097422D+03 E-N=-5.078949245984D+03 KE= 9.322303251406D+02 Exact polarizability: 480.495 136.260 448.732 -8.984 -26.036 233.791 Approx polarizability: 557.558 205.252 569.330 -16.215 -43.969 277.604 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 --- -28.1895 -4.6589 -4.2433 -0.0001 0.0005 0.0008 Low frequencies --- 4.5239 26.1046 42.8733 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 369.2584925 164.9249361 77.4838918 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 -- -27.9514 26.0820 42.8715 Red. masses -- 4.7820 5.0229 5.2211 Frc consts -- 0.0022 0.0020 0.0057 IR Inten -- 0.6978 5.6140 1.2849 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 -0.01 -0.06 -0.00 -0.02 -0.05 -0.01 2 6 0.00 0.01 0.07 -0.01 -0.07 -0.00 -0.01 -0.05 -0.02 3 6 0.02 -0.01 -0.09 -0.01 -0.05 -0.03 -0.02 -0.01 0.07 4 6 0.01 0.00 -0.05 -0.03 -0.03 -0.04 -0.04 0.01 0.11 5 6 0.03 -0.04 -0.20 -0.02 -0.00 -0.04 -0.04 0.03 0.11 6 6 0.03 -0.04 -0.18 -0.05 0.03 -0.02 -0.04 0.03 0.06 7 6 0.01 0.01 0.01 -0.08 0.03 0.00 -0.06 0.01 0.02 8 6 -0.01 0.06 0.17 -0.09 -0.01 -0.02 -0.07 0.01 0.09 9 6 -0.01 0.05 0.15 -0.06 -0.04 -0.05 -0.06 0.01 0.14 10 1 -0.03 0.09 0.28 -0.06 -0.07 -0.07 -0.07 0.02 0.19 11 1 -0.03 0.10 0.32 -0.11 -0.02 -0.02 -0.08 0.01 0.10 12 7 0.00 0.02 0.02 -0.11 0.06 0.04 -0.06 0.00 -0.09 13 8 -0.02 0.06 0.20 -0.14 0.06 0.07 -0.08 -0.01 -0.13 14 8 0.03 -0.03 -0.14 -0.11 0.10 0.06 -0.04 0.00 -0.16 15 1 0.04 -0.07 -0.30 -0.04 0.06 -0.01 -0.04 0.04 0.03 16 1 0.05 -0.08 -0.34 0.00 0.00 -0.06 -0.03 0.04 0.13 17 6 0.07 0.01 0.02 -0.07 -0.10 0.00 0.14 0.06 -0.02 18 6 0.08 0.00 -0.02 -0.02 -0.07 0.00 0.19 0.10 -0.01 19 6 0.02 -0.00 -0.04 0.10 -0.00 -0.00 0.08 0.01 0.00 20 6 -0.05 -0.01 -0.02 0.15 0.03 -0.01 -0.10 -0.11 0.01 21 6 -0.06 -0.01 0.02 0.09 -0.00 -0.00 -0.15 -0.14 -0.00 22 1 -0.12 -0.01 0.03 0.14 0.03 -0.01 -0.27 -0.23 -0.00 23 1 -0.11 -0.01 -0.03 0.23 0.08 -0.01 -0.20 -0.18 0.02 24 8 0.03 -0.00 -0.07 0.16 0.04 -0.01 0.17 0.07 0.01 25 6 -0.03 -0.00 -0.09 0.31 0.13 -0.02 0.09 0.01 0.02 26 1 -0.01 -0.00 -0.12 0.35 0.16 -0.02 0.19 0.08 0.03 27 1 -0.06 -0.01 -0.05 0.39 0.09 -0.10 0.04 -0.10 0.15 28 1 -0.06 -0.00 -0.12 0.31 0.23 0.07 -0.03 -0.00 -0.10 29 1 0.13 0.01 -0.03 -0.06 -0.10 0.00 0.33 0.19 -0.02 30 1 0.12 0.01 0.03 -0.14 -0.15 0.01 0.24 0.13 -0.03 31 1 0.04 -0.05 -0.24 0.01 -0.04 -0.04 -0.01 -0.01 0.06 32 1 0.08 0.09 0.14 0.01 -0.05 0.02 -0.06 -0.10 -0.07 33 8 -0.11 -0.07 0.16 -0.03 -0.08 0.02 0.08 0.01 -0.09 34 1 -0.12 -0.03 0.25 -0.03 -0.10 0.05 0.08 -0.01 -0.17 4 5 6 A A A Frequencies -- 61.3949 85.0021 100.6777 Red. masses -- 5.3235 3.8095 6.5798 Frc consts -- 0.0118 0.0162 0.0393 IR Inten -- 0.4667 1.4105 4.2632 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.05 -0.04 -0.02 0.01 -0.01 0.02 0.05 2 6 -0.00 0.00 0.06 0.01 0.01 0.01 0.00 0.02 0.06 3 6 0.01 -0.02 -0.04 0.01 0.04 -0.03 -0.01 0.02 0.22 4 6 0.01 -0.04 -0.11 0.01 0.04 -0.03 0.02 -0.04 0.03 5 6 0.01 -0.02 -0.07 0.01 0.03 -0.03 0.02 -0.02 0.04 6 6 -0.00 0.00 -0.03 0.02 0.02 -0.02 0.02 -0.04 -0.06 7 6 -0.01 -0.01 -0.07 0.04 0.02 -0.02 0.01 -0.05 -0.11 8 6 0.01 -0.05 -0.19 0.04 0.04 -0.03 0.02 -0.09 -0.21 9 6 0.02 -0.06 -0.20 0.03 0.05 -0.03 0.03 -0.10 -0.20 10 1 0.03 -0.08 -0.27 0.03 0.06 -0.02 0.04 -0.15 -0.32 11 1 0.01 -0.07 -0.25 0.06 0.04 -0.03 0.02 -0.13 -0.33 12 7 -0.03 0.02 0.03 0.06 0.01 0.01 -0.03 -0.00 0.02 13 8 -0.02 -0.00 -0.06 0.09 0.00 -0.04 -0.09 0.08 0.36 14 8 -0.05 0.09 0.24 0.04 -0.00 0.08 0.01 -0.03 -0.19 15 1 -0.01 0.02 0.03 0.02 0.00 -0.01 0.02 -0.02 -0.05 16 1 0.01 -0.01 -0.05 -0.00 0.02 -0.04 0.01 0.01 0.13 17 6 0.14 0.08 0.03 0.00 0.00 0.00 0.03 0.02 0.04 18 6 0.18 0.10 0.02 -0.04 -0.02 0.01 0.03 0.02 0.02 19 6 0.07 0.04 0.02 -0.12 -0.07 0.01 -0.03 0.00 0.01 20 6 -0.07 -0.04 0.03 -0.19 -0.12 0.01 -0.08 -0.01 0.02 21 6 -0.09 -0.05 0.04 -0.15 -0.09 0.01 -0.07 -0.00 0.04 22 1 -0.20 -0.11 0.05 -0.21 -0.13 0.01 -0.11 -0.01 0.05 23 1 -0.16 -0.09 0.03 -0.27 -0.17 0.02 -0.13 -0.03 0.01 24 8 0.10 0.06 0.01 -0.12 -0.07 0.01 -0.02 0.00 -0.02 25 6 -0.10 -0.06 0.02 0.22 0.14 -0.01 0.01 0.05 -0.05 26 1 -0.06 -0.04 0.01 0.36 0.23 -0.02 0.06 0.07 -0.07 27 1 -0.20 -0.08 0.18 0.40 -0.00 -0.17 0.02 0.02 -0.05 28 1 -0.18 -0.14 -0.14 0.18 0.37 0.15 -0.03 0.11 -0.04 29 1 0.28 0.16 0.01 0.01 0.01 0.00 0.07 0.02 0.01 30 1 0.22 0.12 0.03 0.08 0.05 -0.00 0.08 0.04 0.05 31 1 0.01 -0.01 0.00 0.02 0.05 -0.03 -0.04 0.06 0.38 32 1 0.05 0.07 0.12 0.05 0.02 0.03 -0.09 -0.06 -0.02 33 8 -0.11 -0.06 0.13 0.01 -0.02 0.03 0.15 0.10 -0.05 34 1 -0.13 0.00 0.20 0.01 -0.03 0.05 0.15 0.07 -0.18 7 8 9 A A A Frequencies -- 122.9056 130.4128 169.8630 Red. masses -- 5.8653 5.2825 4.6066 Frc consts -- 0.0522 0.0529 0.0783 IR Inten -- 2.9532 7.3746 3.1676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.08 -0.04 0.08 0.06 -0.06 -0.06 -0.00 0.00 2 6 -0.03 -0.04 -0.01 0.02 0.02 -0.05 0.02 0.02 -0.03 3 6 -0.04 0.09 -0.08 0.05 -0.08 -0.16 0.06 -0.04 -0.07 4 6 -0.07 0.13 -0.05 0.05 -0.07 -0.03 0.11 -0.08 -0.01 5 6 -0.10 0.13 0.10 0.03 0.00 0.17 0.12 -0.05 0.03 6 6 -0.07 0.09 0.12 0.01 0.04 0.23 0.10 -0.02 0.07 7 6 0.00 0.08 0.02 0.00 0.00 0.11 0.08 -0.02 0.07 8 6 0.02 0.10 -0.09 0.01 -0.05 0.00 0.07 -0.06 0.05 9 6 -0.02 0.12 -0.13 0.04 -0.09 -0.07 0.10 -0.08 0.01 10 1 0.00 0.13 -0.25 0.06 -0.13 -0.19 0.09 -0.11 -0.01 11 1 0.06 0.09 -0.17 0.00 -0.07 -0.07 0.06 -0.07 0.05 12 7 0.08 0.00 0.01 -0.02 0.01 -0.01 0.02 0.03 -0.00 13 8 0.17 0.06 0.12 -0.09 0.01 0.04 -0.09 -0.00 -0.03 14 8 0.07 -0.14 -0.12 0.02 0.03 -0.19 0.05 0.14 -0.05 15 1 -0.09 0.08 0.23 -0.00 0.09 0.37 0.10 -0.00 0.10 16 1 -0.15 0.15 0.20 0.04 0.04 0.29 0.13 -0.05 0.03 17 6 -0.10 -0.09 -0.03 0.10 0.10 -0.05 -0.17 -0.05 0.01 18 6 -0.05 -0.05 -0.02 0.05 0.08 -0.03 -0.18 -0.06 0.02 19 6 0.04 -0.01 -0.00 -0.03 0.00 -0.01 -0.07 0.02 0.01 20 6 0.02 -0.05 -0.01 0.00 -0.00 -0.02 -0.12 -0.03 0.01 21 6 -0.04 -0.08 -0.03 0.05 0.03 -0.05 -0.10 -0.02 0.00 22 1 -0.03 -0.10 -0.04 0.05 0.00 -0.06 -0.10 -0.02 0.00 23 1 0.06 -0.04 -0.00 -0.03 -0.05 -0.01 -0.12 -0.03 0.01 24 8 0.17 0.07 0.03 -0.16 -0.07 0.03 0.15 0.16 -0.02 25 6 -0.02 -0.09 0.07 0.06 0.02 0.05 -0.06 0.06 -0.02 26 1 0.02 -0.05 0.11 0.00 0.00 0.08 0.20 0.21 -0.06 27 1 -0.11 -0.15 0.25 0.17 0.04 -0.13 -0.18 -0.17 0.30 28 1 -0.10 -0.21 -0.11 0.16 0.09 0.21 -0.35 0.05 -0.32 29 1 -0.06 -0.03 -0.01 0.06 0.10 -0.02 -0.22 -0.08 0.02 30 1 -0.15 -0.11 -0.04 0.15 0.15 -0.07 -0.23 -0.08 0.01 31 1 0.02 0.13 -0.03 0.01 -0.10 -0.15 -0.00 -0.08 -0.09 32 1 0.05 0.02 0.05 0.08 0.14 0.04 0.07 0.03 -0.01 33 8 -0.04 -0.15 0.09 -0.19 -0.06 0.08 -0.03 0.02 -0.01 34 1 -0.02 -0.21 0.18 -0.22 0.07 0.19 -0.03 0.02 0.03 10 11 12 A A A Frequencies -- 178.6659 235.7337 239.8457 Red. masses -- 5.1984 1.3401 6.0218 Frc consts -- 0.0978 0.0439 0.2041 IR Inten -- 1.6815 1.0071 2.6865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.17 -0.05 -0.04 -0.01 0.01 0.01 -0.02 2 6 -0.01 0.05 0.03 -0.02 -0.02 -0.01 0.04 0.02 0.05 3 6 -0.02 0.04 0.15 -0.01 0.01 -0.01 0.02 0.02 0.09 4 6 0.02 -0.00 0.10 0.00 0.00 -0.00 0.03 -0.04 -0.17 5 6 0.03 -0.03 0.01 0.00 -0.01 0.00 0.03 -0.06 -0.22 6 6 0.04 -0.05 -0.09 0.02 -0.01 0.01 -0.04 0.03 0.10 7 6 0.03 -0.05 -0.08 0.03 -0.01 0.00 -0.10 0.08 0.33 8 6 0.02 -0.04 -0.01 0.03 -0.01 0.00 -0.07 0.04 0.13 9 6 0.02 -0.01 0.07 0.02 0.00 0.00 -0.01 -0.07 -0.21 10 1 0.01 -0.00 0.14 0.02 0.01 0.00 0.01 -0.14 -0.38 11 1 0.02 -0.04 -0.01 0.04 -0.01 0.00 -0.08 0.05 0.17 12 7 -0.01 -0.00 -0.01 0.02 0.01 -0.00 -0.05 -0.01 0.08 13 8 -0.06 -0.01 0.02 -0.02 -0.00 -0.00 0.01 -0.05 -0.10 14 8 -0.00 0.06 0.04 0.03 0.05 -0.01 -0.04 -0.11 -0.08 15 1 0.05 -0.07 -0.17 0.01 -0.03 0.01 -0.03 0.06 0.08 16 1 0.03 -0.03 0.00 -0.00 -0.01 0.01 0.06 -0.12 -0.44 17 6 -0.04 0.06 -0.16 -0.03 -0.00 -0.00 -0.00 0.03 -0.01 18 6 -0.06 0.07 -0.12 0.01 0.02 0.02 -0.01 0.04 0.00 19 6 -0.04 0.05 -0.09 0.02 0.03 0.02 -0.02 0.04 0.00 20 6 -0.01 0.00 -0.12 0.00 -0.00 0.02 -0.02 0.02 -0.01 21 6 -0.02 0.01 -0.16 -0.05 -0.04 0.00 -0.01 0.02 -0.02 22 1 -0.01 -0.01 -0.18 -0.07 -0.06 -0.00 -0.02 0.02 -0.02 23 1 0.01 -0.03 -0.09 0.04 0.01 0.02 -0.02 0.00 0.00 24 8 -0.04 0.08 0.06 0.01 0.02 0.01 -0.03 0.04 0.02 25 6 0.06 -0.08 0.22 -0.03 0.05 -0.03 -0.03 0.05 0.01 26 1 0.04 -0.00 0.39 -0.50 -0.27 -0.04 -0.05 0.04 0.00 27 1 0.11 -0.18 0.20 -0.03 0.52 -0.33 -0.03 0.07 0.00 28 1 0.10 -0.16 0.19 0.39 -0.10 0.26 -0.02 0.05 0.03 29 1 -0.08 0.08 -0.11 0.02 0.05 0.02 -0.00 0.05 0.00 30 1 -0.06 0.08 -0.19 -0.04 0.01 -0.01 -0.00 0.06 -0.03 31 1 -0.07 0.04 0.20 -0.01 0.01 -0.01 0.01 0.05 0.19 32 1 -0.10 0.20 0.07 -0.00 -0.03 -0.01 -0.01 0.04 0.04 33 8 0.10 -0.14 0.18 0.02 -0.04 -0.01 0.22 -0.05 0.08 34 1 0.10 -0.16 0.15 0.04 -0.12 0.02 0.25 -0.17 0.00 13 14 15 A A A Frequencies -- 253.6914 272.9066 308.6941 Red. masses -- 3.0738 4.0557 4.1176 Frc consts -- 0.1166 0.1780 0.2312 IR Inten -- 3.7457 7.3238 57.3502 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.07 -0.07 -0.05 0.00 -0.08 -0.07 -0.04 2 6 0.04 -0.04 -0.06 -0.09 -0.04 -0.00 -0.11 -0.09 0.01 3 6 0.04 -0.03 -0.05 -0.11 0.09 0.03 -0.08 -0.09 0.17 4 6 0.01 -0.00 0.03 -0.10 0.08 -0.04 -0.01 -0.12 0.06 5 6 0.01 0.02 0.05 -0.11 -0.02 -0.05 0.05 -0.01 -0.03 6 6 -0.01 0.01 -0.02 0.00 -0.11 0.03 0.00 0.07 -0.05 7 6 -0.02 -0.01 -0.08 0.11 -0.07 0.09 0.01 0.11 0.05 8 6 -0.03 -0.01 -0.03 0.13 0.01 0.03 -0.02 -0.03 0.04 9 6 -0.02 -0.00 0.05 0.03 0.10 -0.06 0.03 -0.12 -0.01 10 1 -0.03 -0.01 0.11 0.07 0.21 -0.13 0.03 -0.14 -0.06 11 1 -0.04 -0.01 -0.03 0.25 0.03 0.04 -0.14 -0.06 0.03 12 7 -0.02 -0.01 -0.02 0.05 -0.01 0.02 0.07 0.11 0.00 13 8 0.01 0.01 0.02 -0.13 -0.06 -0.02 0.17 0.12 -0.03 14 8 -0.03 -0.04 0.03 0.10 0.18 -0.04 0.06 0.06 -0.02 15 1 -0.00 0.04 -0.01 -0.03 -0.24 0.04 0.02 0.06 -0.14 16 1 0.01 0.03 0.11 -0.21 -0.06 -0.10 0.17 0.00 -0.11 17 6 -0.01 0.06 -0.03 0.01 -0.01 0.00 -0.04 -0.01 -0.03 18 6 -0.01 0.07 0.07 0.08 0.04 0.01 0.04 0.05 -0.00 19 6 -0.01 0.03 0.10 0.05 -0.00 0.02 0.04 0.03 0.01 20 6 0.05 -0.02 0.06 0.09 0.03 0.03 0.07 0.02 -0.00 21 6 0.06 -0.03 -0.03 0.03 -0.01 0.01 -0.01 -0.04 -0.03 22 1 0.10 -0.07 -0.06 0.05 -0.02 0.01 -0.01 -0.06 -0.04 23 1 0.07 -0.06 0.10 0.10 0.04 0.02 0.11 0.02 0.01 24 8 -0.05 0.01 0.05 -0.07 -0.08 0.01 -0.06 -0.03 0.02 25 6 -0.12 0.18 -0.11 -0.01 -0.00 -0.03 -0.03 0.04 -0.01 26 1 0.15 0.26 -0.31 0.31 0.18 -0.08 0.10 0.10 -0.06 27 1 -0.18 0.06 0.05 0.00 -0.28 0.13 -0.03 -0.05 0.04 28 1 -0.39 0.37 -0.20 -0.29 0.16 -0.16 -0.14 0.12 -0.05 29 1 -0.03 0.12 0.09 0.11 0.07 0.02 0.06 0.08 0.00 30 1 -0.04 0.12 -0.08 0.00 -0.02 0.01 -0.06 0.01 -0.05 31 1 0.04 -0.04 -0.09 -0.06 0.13 0.08 -0.11 -0.06 0.31 32 1 0.04 0.01 -0.03 -0.09 -0.08 -0.02 -0.20 -0.10 -0.03 33 8 0.09 -0.15 0.02 0.01 -0.05 -0.03 -0.12 -0.07 -0.03 34 1 0.14 -0.32 0.13 0.06 -0.25 0.05 -0.26 0.40 -0.38 16 17 18 A A A Frequencies -- 319.7374 349.2053 401.1188 Red. masses -- 1.4330 2.9033 6.1786 Frc consts -- 0.0863 0.2086 0.5857 IR Inten -- 157.2861 31.3444 1.9215 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.04 0.11 0.07 -0.09 0.20 0.05 0.08 2 6 0.02 0.03 0.01 -0.01 0.05 -0.02 0.01 -0.16 0.00 3 6 0.00 0.03 0.01 -0.04 0.02 0.13 -0.03 -0.16 0.01 4 6 -0.02 0.04 -0.01 -0.02 0.01 0.05 -0.15 -0.05 -0.03 5 6 -0.03 0.00 -0.01 -0.02 -0.00 -0.01 -0.16 0.01 -0.02 6 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.05 -0.10 -0.03 0.01 7 6 0.00 -0.02 0.01 -0.01 0.02 0.05 0.04 0.00 -0.02 8 6 0.01 0.01 0.00 0.00 0.01 0.02 0.01 -0.03 0.01 9 6 -0.01 0.04 -0.01 0.00 -0.01 -0.04 -0.06 -0.00 0.00 10 1 -0.00 0.06 -0.02 0.02 -0.01 -0.10 -0.03 0.12 0.01 11 1 0.05 0.02 0.01 0.00 0.00 0.01 -0.01 -0.03 0.03 12 7 -0.01 -0.02 0.00 0.00 0.01 0.02 0.07 0.04 -0.01 13 8 -0.04 -0.03 0.00 0.01 0.00 -0.01 0.07 0.04 0.00 14 8 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.09 0.12 -0.02 15 1 -0.01 -0.04 -0.00 0.00 -0.05 -0.15 -0.14 -0.14 0.08 16 1 -0.06 -0.00 -0.01 -0.00 -0.02 -0.09 -0.17 0.01 0.01 17 6 0.02 0.01 -0.04 0.04 0.04 -0.08 0.17 0.06 0.10 18 6 -0.04 -0.02 0.01 -0.07 -0.04 0.01 -0.08 -0.09 0.01 19 6 -0.01 -0.04 0.03 -0.02 -0.09 0.06 -0.19 -0.02 -0.06 20 6 0.00 -0.05 0.03 -0.03 -0.12 0.05 -0.15 -0.03 -0.07 21 6 0.03 -0.03 -0.02 0.09 -0.04 -0.05 0.13 0.13 0.02 22 1 0.05 -0.07 -0.04 0.15 -0.11 -0.09 0.16 0.30 0.07 23 1 0.01 -0.06 0.04 -0.06 -0.17 0.07 -0.17 -0.03 -0.07 24 8 0.05 -0.01 0.02 0.11 -0.03 0.03 0.03 0.16 -0.02 25 6 -0.01 0.02 -0.03 -0.00 0.01 -0.06 -0.02 0.06 0.07 26 1 -0.05 -0.03 -0.09 -0.09 -0.09 -0.15 -0.15 0.01 0.15 27 1 -0.04 0.10 -0.04 -0.06 0.16 -0.07 -0.03 0.12 0.04 28 1 0.00 0.03 -0.01 0.04 0.01 -0.02 0.09 -0.06 0.06 29 1 -0.08 -0.00 0.03 -0.15 0.01 0.06 -0.02 -0.20 -0.05 30 1 0.03 0.06 -0.06 0.02 0.05 -0.10 0.26 0.10 0.10 31 1 0.02 0.04 0.04 -0.06 0.06 0.26 0.07 -0.12 -0.02 32 1 0.00 0.09 0.03 -0.11 0.09 -0.04 -0.10 -0.18 -0.06 33 8 0.01 -0.02 0.06 -0.13 0.08 -0.02 0.06 -0.16 -0.06 34 1 -0.22 0.75 -0.53 0.04 -0.45 0.55 0.04 -0.11 -0.17 19 20 21 A A A Frequencies -- 426.4863 434.9549 439.3519 Red. masses -- 3.0122 2.6645 3.9045 Frc consts -- 0.3228 0.2970 0.4441 IR Inten -- 4.8972 24.7125 32.5255 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.00 -0.00 0.01 -0.04 0.08 -0.05 2 6 0.02 -0.02 -0.00 0.01 -0.00 -0.00 -0.07 0.09 0.02 3 6 0.02 0.01 0.01 0.00 0.01 0.04 -0.08 -0.02 -0.01 4 6 0.01 0.02 0.00 0.03 -0.04 -0.17 -0.03 -0.11 -0.15 5 6 0.01 0.02 0.03 -0.01 0.04 0.12 -0.03 -0.07 -0.10 6 6 0.02 -0.00 -0.03 0.01 -0.01 -0.07 -0.07 0.02 0.17 7 6 -0.00 -0.00 0.00 0.02 -0.04 -0.13 0.02 -0.02 -0.12 8 6 0.00 0.02 0.03 -0.02 0.06 0.21 -0.02 -0.06 -0.02 9 6 0.01 0.01 -0.03 0.02 -0.03 -0.14 -0.03 -0.05 0.09 10 1 0.01 -0.00 -0.06 -0.00 0.01 0.03 -0.06 0.04 0.39 11 1 0.01 0.03 0.06 -0.08 0.18 0.67 -0.10 -0.03 0.13 12 7 -0.01 -0.01 0.00 0.00 -0.01 -0.05 0.03 0.02 -0.05 13 8 -0.02 -0.02 -0.00 -0.01 -0.00 0.01 0.07 0.06 0.02 14 8 -0.01 -0.01 0.01 -0.01 0.00 0.03 0.04 0.06 -0.00 15 1 0.03 -0.01 -0.08 -0.00 0.02 0.05 -0.13 0.08 0.54 16 1 -0.00 0.02 0.04 -0.06 0.12 0.45 -0.03 -0.02 0.07 17 6 -0.17 -0.13 0.02 0.02 0.01 0.01 -0.08 0.03 -0.05 18 6 0.18 0.10 -0.02 -0.02 -0.01 0.00 0.01 0.06 0.03 19 6 0.00 0.01 -0.01 0.00 0.00 -0.00 0.02 -0.04 0.07 20 6 -0.17 -0.12 -0.01 0.02 0.02 -0.00 -0.05 -0.02 0.10 21 6 0.17 0.10 -0.01 -0.02 -0.01 0.00 0.04 0.04 0.00 22 1 0.38 0.25 -0.02 -0.05 -0.02 0.01 0.15 0.00 -0.04 23 1 -0.35 -0.23 -0.00 0.04 0.03 -0.00 -0.10 -0.07 0.10 24 8 -0.01 0.02 0.01 -0.00 0.00 -0.00 0.05 -0.08 -0.03 25 6 -0.01 0.03 0.01 -0.00 -0.00 0.00 0.06 -0.09 -0.07 26 1 -0.06 -0.01 0.01 0.01 0.01 0.01 0.04 -0.10 -0.05 27 1 -0.01 0.06 -0.02 0.00 -0.01 0.00 0.06 -0.09 -0.07 28 1 0.02 0.02 0.04 -0.00 -0.00 -0.00 0.07 -0.10 -0.05 29 1 0.37 0.20 -0.04 -0.03 -0.03 0.00 -0.00 0.19 0.08 30 1 -0.37 -0.25 0.03 0.04 0.02 0.01 -0.13 0.00 -0.06 31 1 0.04 0.04 0.08 -0.02 0.10 0.35 -0.15 -0.08 -0.09 32 1 0.04 -0.03 -0.00 0.01 -0.00 -0.00 -0.12 0.14 0.03 33 8 -0.02 -0.01 -0.00 -0.01 -0.00 -0.01 0.10 0.05 0.07 34 1 -0.05 0.10 -0.04 -0.00 -0.02 0.02 0.13 -0.06 -0.04 22 23 24 A A A Frequencies -- 458.7355 491.1264 524.6966 Red. masses -- 3.9695 4.3628 3.3818 Frc consts -- 0.4922 0.6200 0.5485 IR Inten -- 15.7559 105.2052 1.6309 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 -0.00 0.04 0.03 -0.01 0.17 0.05 -0.02 2 6 0.03 -0.04 0.09 0.04 0.09 0.06 0.10 -0.04 -0.02 3 6 0.03 -0.00 0.11 0.01 -0.09 -0.14 0.08 -0.08 0.08 4 6 0.01 -0.00 -0.11 -0.09 -0.04 0.05 -0.03 0.01 -0.01 5 6 0.01 -0.01 -0.13 -0.13 -0.01 0.11 -0.04 0.05 -0.05 6 6 -0.01 0.05 0.16 -0.09 -0.09 -0.11 -0.04 0.04 0.01 7 6 0.01 -0.03 -0.09 -0.01 0.01 0.05 -0.01 0.01 -0.01 8 6 0.02 0.00 -0.05 -0.07 -0.05 0.05 -0.03 0.01 -0.02 9 6 -0.02 0.05 0.07 -0.08 -0.07 -0.06 -0.06 0.02 0.01 10 1 -0.05 0.13 0.34 -0.04 -0.11 -0.29 -0.06 0.05 0.06 11 1 0.02 0.04 0.06 -0.10 -0.08 -0.03 -0.04 0.02 -0.01 12 7 0.01 -0.02 -0.03 0.04 0.02 0.02 0.05 -0.04 0.01 13 8 -0.03 -0.02 0.03 0.09 0.03 -0.01 -0.03 -0.08 0.02 14 8 0.00 -0.01 0.01 0.08 0.10 -0.02 0.08 0.04 0.00 15 1 -0.05 0.12 0.45 -0.08 -0.20 -0.26 -0.05 0.04 0.03 16 1 -0.01 0.01 -0.06 -0.14 -0.01 0.13 -0.03 0.04 -0.07 17 6 0.04 -0.10 -0.02 -0.03 -0.08 -0.04 -0.08 -0.00 0.02 18 6 0.04 -0.07 -0.08 0.04 -0.03 -0.07 -0.03 0.04 0.09 19 6 0.04 0.00 -0.08 0.12 0.02 -0.04 0.15 0.18 0.03 20 6 0.05 -0.05 -0.13 0.03 -0.03 -0.05 -0.01 0.01 0.04 21 6 -0.01 -0.07 -0.06 -0.05 -0.05 -0.01 -0.06 -0.05 -0.03 22 1 -0.07 -0.05 -0.03 -0.17 -0.13 -0.01 -0.34 -0.24 -0.02 23 1 0.03 -0.04 -0.14 -0.10 -0.06 -0.07 -0.26 -0.24 0.10 24 8 -0.04 0.04 0.13 -0.01 -0.04 0.10 -0.08 0.01 -0.10 25 6 -0.10 0.16 0.08 -0.05 0.07 0.03 0.03 -0.06 -0.03 26 1 -0.06 0.11 -0.08 -0.01 0.03 -0.11 0.02 0.01 0.13 27 1 -0.14 0.24 0.10 -0.08 0.13 0.04 0.10 -0.17 -0.07 28 1 -0.16 0.25 0.10 -0.11 0.16 0.06 0.08 -0.11 -0.02 29 1 0.05 -0.17 -0.13 -0.06 -0.11 -0.07 -0.33 -0.14 0.11 30 1 0.02 -0.14 -0.00 -0.13 -0.19 0.00 -0.40 -0.12 -0.01 31 1 0.08 0.04 0.17 -0.01 -0.17 -0.39 0.14 -0.01 0.20 32 1 0.01 -0.07 0.06 0.07 0.14 0.11 0.02 -0.01 -0.04 33 8 -0.07 0.11 -0.01 0.10 0.17 0.10 -0.04 -0.03 -0.03 34 1 -0.04 0.03 0.15 0.14 0.03 0.08 -0.06 0.05 0.08 25 26 27 A A A Frequencies -- 545.9879 575.7774 625.8401 Red. masses -- 5.4462 3.8152 5.1418 Frc consts -- 0.9566 0.7452 1.1866 IR Inten -- 13.2391 31.0404 10.3650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.07 -0.01 -0.05 -0.17 -0.06 0.05 -0.04 -0.05 2 6 -0.01 0.00 0.03 0.10 -0.06 0.09 -0.13 -0.07 0.11 3 6 0.03 -0.02 -0.01 0.10 -0.06 0.01 -0.10 -0.06 -0.04 4 6 0.04 -0.03 0.01 -0.04 0.03 -0.01 0.02 -0.10 0.02 5 6 0.05 0.08 -0.01 -0.06 0.01 -0.00 -0.02 -0.09 0.04 6 6 -0.07 0.17 -0.06 0.02 -0.08 0.01 -0.16 0.06 -0.06 7 6 -0.08 0.08 -0.03 0.02 -0.05 0.02 0.01 0.11 -0.03 8 6 -0.18 0.07 -0.04 0.02 -0.06 0.02 0.12 0.20 -0.02 9 6 -0.08 -0.05 -0.00 -0.07 0.02 -0.01 0.28 0.02 0.01 10 1 -0.12 -0.17 0.02 -0.05 0.07 -0.05 0.29 -0.00 -0.08 11 1 -0.31 0.03 -0.05 0.09 -0.04 0.01 0.00 0.16 -0.06 12 7 0.13 -0.13 0.05 -0.02 0.03 -0.01 0.02 0.02 -0.00 13 8 -0.10 -0.25 0.05 0.05 0.06 -0.01 -0.12 -0.01 -0.01 14 8 0.25 0.09 0.01 -0.04 0.02 -0.01 -0.01 -0.09 0.02 15 1 -0.03 0.30 -0.09 -0.00 -0.16 0.03 -0.15 0.12 -0.02 16 1 0.17 0.12 0.01 -0.14 -0.01 0.00 0.15 -0.01 0.15 17 6 0.01 0.02 -0.03 -0.01 -0.01 -0.03 0.08 -0.08 -0.06 18 6 0.01 0.02 -0.01 0.02 0.04 0.13 0.03 -0.07 0.12 19 6 -0.12 -0.08 0.02 -0.16 0.02 0.07 0.01 0.05 0.05 20 6 0.02 0.01 0.01 0.05 -0.00 0.02 -0.03 0.01 0.04 21 6 0.02 0.01 -0.02 0.02 -0.08 -0.13 0.02 0.01 -0.12 22 1 0.24 0.13 -0.03 0.22 0.02 -0.15 -0.04 -0.08 -0.14 23 1 0.27 0.16 0.00 0.41 0.02 0.13 -0.06 -0.16 0.13 24 8 0.03 0.01 0.00 -0.05 0.10 -0.13 -0.04 0.06 -0.05 25 6 0.01 -0.00 -0.01 0.02 -0.03 -0.02 -0.01 0.01 0.02 26 1 0.00 -0.01 -0.02 -0.01 0.05 0.20 -0.03 0.05 0.12 27 1 -0.01 0.01 0.01 0.08 -0.15 -0.03 0.03 -0.04 -0.00 28 1 0.00 -0.02 -0.02 0.09 -0.16 -0.06 0.03 -0.04 0.01 29 1 0.24 0.20 -0.01 0.26 0.23 0.12 -0.08 -0.13 0.13 30 1 0.22 0.17 -0.05 0.09 0.24 -0.15 -0.05 -0.07 -0.11 31 1 0.00 -0.05 -0.04 0.18 -0.03 -0.01 -0.09 -0.18 -0.41 32 1 0.04 -0.01 0.04 0.16 -0.07 0.12 -0.19 -0.07 0.09 33 8 0.00 0.05 0.02 -0.02 0.15 0.04 0.04 0.08 0.04 34 1 0.02 0.00 0.03 0.00 0.10 0.18 0.08 -0.09 -0.12 28 29 30 A A A Frequencies -- 631.1382 650.6484 669.9756 Red. masses -- 5.8503 7.0103 4.5679 Frc consts -- 1.3730 1.7486 1.2080 IR Inten -- 4.7936 5.7616 63.0365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.03 -0.00 -0.01 0.09 0.03 -0.05 0.01 2 6 -0.11 -0.07 0.10 -0.00 -0.05 0.04 -0.16 0.03 0.00 3 6 -0.03 -0.15 -0.01 0.01 -0.12 0.02 -0.17 0.20 -0.06 4 6 -0.13 -0.00 -0.02 -0.04 -0.05 0.01 0.02 0.04 0.01 5 6 0.01 0.34 -0.07 -0.06 0.04 -0.02 0.12 0.01 -0.00 6 6 0.23 0.14 -0.03 -0.07 0.05 -0.03 0.14 0.02 0.02 7 6 0.14 0.02 0.01 0.05 0.06 -0.01 -0.02 -0.03 -0.01 8 6 0.09 -0.20 0.08 0.10 0.04 0.01 -0.09 -0.07 0.04 9 6 -0.11 -0.03 -0.02 0.11 0.01 0.01 -0.09 -0.05 -0.02 10 1 -0.02 0.18 -0.15 0.14 0.08 -0.05 -0.09 -0.14 -0.10 11 1 0.14 -0.20 0.05 0.06 0.02 -0.01 -0.09 -0.08 0.00 12 7 0.02 0.03 -0.00 0.02 0.03 -0.01 -0.01 -0.03 -0.02 13 8 -0.12 -0.01 -0.02 -0.09 0.01 -0.01 0.04 -0.02 0.02 14 8 -0.01 -0.15 0.04 -0.01 -0.08 0.02 0.02 0.04 0.00 15 1 0.18 -0.00 0.05 -0.09 -0.02 0.01 0.16 0.13 0.04 16 1 0.03 0.37 0.01 0.02 0.07 0.02 0.09 0.01 0.03 17 6 0.02 -0.01 -0.07 -0.17 0.26 0.16 0.09 0.01 0.07 18 6 -0.00 -0.02 -0.00 -0.14 0.23 -0.19 -0.01 -0.05 0.06 19 6 0.03 -0.01 0.02 -0.02 -0.01 -0.09 0.04 0.08 -0.02 20 6 -0.05 0.05 0.04 0.15 -0.23 -0.15 0.05 -0.16 -0.04 21 6 -0.03 0.07 -0.05 0.13 -0.21 0.19 0.16 -0.11 0.02 22 1 -0.06 0.01 -0.06 0.11 -0.13 0.23 0.06 -0.18 0.02 23 1 -0.11 0.01 0.04 0.15 -0.13 -0.20 -0.12 -0.38 0.04 24 8 0.03 -0.04 0.04 -0.00 0.01 -0.03 -0.09 0.12 -0.12 25 6 0.00 -0.01 -0.00 0.02 -0.04 -0.06 -0.02 0.04 0.02 26 1 0.01 -0.03 -0.07 0.01 -0.02 -0.03 -0.06 0.11 0.22 27 1 -0.02 0.03 0.00 0.02 -0.05 -0.06 0.05 -0.08 -0.02 28 1 -0.02 0.03 0.01 0.03 -0.05 -0.06 0.06 -0.07 0.00 29 1 -0.11 0.00 0.04 -0.06 0.19 -0.23 -0.17 -0.28 0.03 30 1 -0.03 -0.03 -0.08 -0.13 0.23 0.18 -0.01 -0.04 0.07 31 1 0.05 -0.21 -0.33 0.04 -0.15 -0.12 -0.22 0.09 -0.32 32 1 -0.21 -0.06 0.06 -0.04 -0.03 0.05 -0.12 0.03 0.02 33 8 0.04 0.05 0.02 0.02 0.07 0.06 0.02 0.03 0.04 34 1 0.07 -0.11 -0.11 0.05 -0.01 0.05 0.04 -0.06 -0.12 31 32 33 A A A Frequencies -- 687.1405 712.6502 742.1605 Red. masses -- 4.2684 3.7984 3.6561 Frc consts -- 1.1874 1.1366 1.1865 IR Inten -- 32.2038 15.3750 3.3273 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.06 0.05 -0.00 0.11 0.08 -0.01 2 6 -0.02 0.02 -0.00 0.07 0.18 -0.16 -0.00 0.03 -0.02 3 6 -0.03 0.02 -0.01 -0.05 0.05 -0.04 -0.01 0.01 0.06 4 6 0.02 -0.06 -0.20 -0.03 -0.03 0.01 -0.02 0.04 0.14 5 6 -0.01 0.03 0.09 -0.10 0.07 -0.02 0.03 -0.03 -0.09 6 6 0.03 -0.03 -0.15 -0.09 0.07 0.01 0.01 0.01 0.03 7 6 -0.01 0.02 0.08 0.06 0.06 0.01 0.02 -0.06 -0.21 8 6 0.02 -0.06 -0.17 0.05 -0.12 0.02 -0.02 0.04 0.08 9 6 -0.01 0.01 0.11 0.05 -0.11 0.04 -0.00 -0.00 -0.08 10 1 -0.07 0.14 0.60 0.06 -0.03 0.12 0.03 -0.05 -0.29 11 1 -0.02 -0.01 0.05 -0.10 -0.14 0.06 0.00 0.05 0.11 12 7 -0.04 0.09 0.32 0.06 0.03 -0.06 -0.04 0.05 0.24 13 8 0.01 -0.03 -0.10 -0.09 0.04 -0.00 0.02 -0.03 -0.06 14 8 0.02 -0.03 -0.09 0.04 -0.09 0.04 -0.00 -0.00 -0.07 15 1 0.01 0.01 0.00 -0.10 -0.11 -0.15 -0.02 0.11 0.36 16 1 -0.05 0.14 0.47 -0.00 0.03 -0.26 -0.00 0.03 0.12 17 6 0.01 -0.00 0.01 -0.02 -0.12 0.04 -0.06 -0.05 0.01 18 6 0.00 -0.01 0.01 0.10 -0.05 0.04 0.06 0.02 -0.00 19 6 0.01 0.01 -0.00 -0.08 -0.05 -0.00 -0.10 -0.07 0.00 20 6 0.01 -0.02 -0.00 0.06 -0.00 0.02 0.06 0.03 0.00 21 6 0.02 -0.01 0.01 -0.04 -0.08 0.05 -0.05 -0.04 0.02 22 1 0.02 -0.02 0.00 -0.00 -0.09 0.03 -0.16 -0.12 0.02 23 1 -0.01 -0.05 0.01 0.26 0.10 0.02 0.18 0.11 -0.00 24 8 -0.01 0.02 -0.02 -0.04 0.07 -0.06 0.00 0.02 -0.01 25 6 -0.00 0.01 0.01 -0.02 0.04 0.04 -0.00 0.01 0.01 26 1 -0.01 0.02 0.03 -0.03 0.08 0.13 -0.01 0.01 0.02 27 1 0.01 -0.01 -0.00 0.01 -0.02 0.03 -0.00 0.00 0.01 28 1 0.01 -0.01 0.00 0.01 -0.02 0.01 0.00 -0.01 -0.00 29 1 -0.01 -0.04 0.00 0.34 0.02 -0.00 0.23 0.11 -0.02 30 1 0.01 -0.01 0.01 0.04 -0.14 0.07 -0.12 -0.11 0.03 31 1 -0.07 0.09 0.29 -0.20 0.13 0.42 0.03 -0.16 -0.54 32 1 -0.00 0.02 0.01 0.10 0.25 -0.11 -0.11 0.04 -0.06 33 8 0.01 0.01 0.01 0.01 -0.03 0.02 -0.01 -0.03 -0.02 34 1 0.01 -0.01 -0.01 -0.02 0.08 0.09 -0.02 0.00 -0.00 34 35 36 A A A Frequencies -- 752.4101 775.5417 798.6523 Red. masses -- 3.8313 1.6924 6.5206 Frc consts -- 1.2779 0.5997 2.4505 IR Inten -- 5.7560 14.0392 357.1219 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.12 -0.01 -0.04 -0.03 0.00 0.10 -0.02 0.01 2 6 -0.07 -0.01 0.03 0.06 0.04 -0.02 -0.02 -0.09 0.05 3 6 -0.04 -0.03 0.05 0.02 0.06 0.08 -0.02 0.12 -0.02 4 6 0.01 -0.04 -0.13 0.02 0.01 -0.02 0.03 0.04 -0.01 5 6 0.06 -0.00 0.04 -0.03 -0.02 -0.07 0.06 -0.17 0.07 6 6 0.08 -0.02 -0.08 -0.03 -0.03 -0.09 0.05 -0.12 0.05 7 6 -0.05 0.02 0.17 0.01 0.03 0.04 0.04 0.06 0.00 8 6 -0.00 0.05 -0.05 -0.01 -0.03 0.05 -0.14 0.01 -0.04 9 6 -0.03 0.08 0.05 -0.00 -0.03 0.06 -0.15 0.00 -0.04 10 1 -0.02 0.08 -0.01 0.04 -0.14 -0.28 -0.22 -0.10 0.15 11 1 0.10 0.02 -0.25 -0.02 -0.13 -0.29 -0.22 0.03 0.09 12 7 -0.01 -0.07 -0.15 0.03 0.01 -0.03 0.12 0.11 -0.02 13 8 0.05 -0.03 0.06 -0.03 0.03 -0.01 -0.20 0.20 -0.08 14 8 -0.04 0.06 0.03 0.03 -0.03 0.02 0.21 -0.19 0.08 15 1 0.09 0.09 0.04 -0.11 0.05 0.42 0.07 -0.13 -0.04 16 1 0.01 0.09 0.41 -0.13 0.15 0.58 -0.06 -0.24 -0.02 17 6 -0.08 -0.05 0.01 0.01 0.00 -0.00 -0.04 0.05 0.09 18 6 0.08 0.05 -0.01 -0.02 -0.02 0.00 0.01 0.06 0.07 19 6 -0.15 -0.10 0.01 0.04 0.03 -0.00 -0.11 -0.02 0.00 20 6 0.09 0.04 -0.00 -0.03 -0.01 0.00 0.04 0.05 -0.11 21 6 -0.06 -0.05 0.01 0.00 0.01 0.00 -0.02 0.04 -0.13 22 1 -0.29 -0.21 0.02 0.12 0.08 -0.00 -0.38 -0.04 -0.06 23 1 0.20 0.11 -0.01 0.01 0.01 -0.00 -0.13 -0.12 -0.07 24 8 0.01 0.02 -0.01 -0.01 -0.00 -0.00 0.06 -0.05 0.07 25 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.03 -0.04 -0.04 26 1 -0.01 0.01 0.02 0.00 0.00 0.00 0.04 -0.10 -0.16 27 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.03 -0.02 28 1 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.02 -0.02 29 1 0.25 0.15 -0.02 -0.02 -0.02 0.00 0.00 -0.00 0.05 30 1 -0.24 -0.18 0.03 0.10 0.05 -0.00 -0.27 0.03 0.02 31 1 -0.02 -0.11 -0.23 0.06 -0.05 -0.32 0.04 0.13 -0.08 32 1 -0.22 0.02 -0.02 0.06 0.00 -0.04 0.05 -0.12 0.07 33 8 0.00 -0.01 -0.01 -0.02 -0.03 -0.03 -0.01 0.01 -0.01 34 1 0.02 -0.07 -0.09 -0.05 0.07 0.09 -0.00 -0.01 -0.04 37 38 39 A A A Frequencies -- 807.1771 813.4606 823.7579 Red. masses -- 4.8655 1.5154 1.3275 Frc consts -- 1.8677 0.5908 0.5308 IR Inten -- 95.9437 27.4727 6.2168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.07 -0.01 0.01 -0.01 0.00 0.04 0.01 0.00 2 6 -0.02 0.04 -0.04 0.03 0.01 -0.01 -0.01 0.00 0.00 3 6 0.06 -0.15 0.08 -0.00 0.05 0.06 -0.02 -0.00 -0.00 4 6 -0.02 -0.03 0.03 0.00 0.03 0.06 -0.00 -0.01 -0.01 5 6 0.06 -0.09 0.03 -0.02 0.02 -0.01 0.01 -0.01 0.01 6 6 0.08 -0.08 0.03 -0.02 0.01 -0.01 0.01 -0.00 0.01 7 6 0.02 0.02 0.03 -0.01 0.02 0.07 0.00 -0.00 -0.01 8 6 -0.05 0.11 -0.07 0.02 -0.05 -0.07 -0.01 0.01 0.00 9 6 -0.13 0.12 -0.10 0.04 -0.06 -0.10 -0.01 0.01 0.01 10 1 -0.17 0.19 0.20 -0.05 0.12 0.60 -0.00 0.00 -0.05 11 1 0.05 0.21 0.16 -0.07 0.09 0.48 0.01 0.00 -0.03 12 7 0.04 0.03 -0.02 -0.00 -0.02 -0.03 0.00 0.00 0.00 13 8 -0.08 0.09 -0.03 0.01 -0.01 0.01 -0.00 0.00 -0.00 14 8 0.08 -0.07 0.03 -0.01 0.01 0.00 0.00 -0.00 0.00 15 1 0.10 -0.06 -0.00 -0.03 -0.01 -0.03 0.02 0.00 -0.04 16 1 0.01 -0.11 0.05 -0.03 0.04 0.07 0.02 -0.02 -0.04 17 6 0.03 -0.07 -0.15 -0.01 0.00 0.02 0.03 0.03 0.02 18 6 -0.01 -0.06 -0.13 -0.01 0.00 0.02 0.05 0.03 0.02 19 6 0.09 -0.01 -0.00 0.01 0.02 -0.00 0.02 0.02 -0.00 20 6 -0.03 -0.03 0.17 -0.01 -0.01 -0.02 -0.09 -0.06 -0.02 21 6 0.03 -0.05 0.19 -0.01 0.00 -0.02 -0.07 -0.04 -0.02 22 1 0.32 -0.08 0.11 0.04 0.06 -0.01 0.37 0.27 -0.03 23 1 0.09 0.13 0.12 0.06 0.03 -0.02 0.61 0.36 -0.04 24 8 -0.07 0.08 -0.11 0.00 -0.01 0.01 -0.00 -0.01 0.01 25 6 -0.04 0.07 0.06 0.00 -0.01 -0.01 0.00 -0.01 -0.01 26 1 -0.06 0.13 0.23 0.01 -0.01 -0.03 0.03 -0.00 -0.02 27 1 0.02 -0.04 0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 28 1 0.02 -0.03 0.03 -0.00 0.00 -0.00 -0.01 0.00 -0.01 29 1 -0.00 0.06 -0.09 0.02 0.00 0.01 -0.33 -0.23 0.03 30 1 0.26 -0.12 -0.05 0.01 0.04 0.01 -0.26 -0.14 0.03 31 1 0.03 -0.25 -0.19 0.06 -0.11 -0.54 -0.03 -0.00 0.01 32 1 -0.12 0.08 -0.06 -0.00 -0.01 -0.03 -0.03 0.01 -0.01 33 8 -0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.00 0.00 34 1 0.00 -0.01 -0.01 -0.02 0.04 0.04 0.00 -0.01 -0.02 40 41 42 A A A Frequencies -- 841.0202 841.6148 873.3738 Red. masses -- 2.0054 2.1277 2.7610 Frc consts -- 0.8357 0.8880 1.2408 IR Inten -- 71.9907 47.4109 61.6770 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.00 0.02 -0.00 -0.00 0.14 0.08 0.00 2 6 -0.00 0.06 -0.05 -0.04 0.02 -0.06 -0.03 -0.13 0.16 3 6 -0.03 -0.03 0.07 -0.02 -0.09 -0.11 -0.01 0.11 -0.10 4 6 -0.01 -0.05 -0.08 -0.05 0.00 0.15 0.03 0.07 0.02 5 6 0.02 0.00 0.06 0.05 -0.04 -0.10 -0.01 -0.01 -0.01 6 6 0.03 0.00 0.03 0.05 -0.02 -0.05 -0.02 0.00 -0.01 7 6 0.01 -0.01 -0.03 -0.00 0.01 0.05 -0.01 0.01 0.00 8 6 -0.00 0.04 0.00 0.00 0.04 -0.02 -0.02 -0.05 0.01 9 6 -0.03 0.05 0.02 -0.02 0.03 -0.06 0.04 -0.07 0.02 10 1 -0.00 0.03 -0.14 -0.04 0.13 0.13 0.02 -0.13 0.06 11 1 0.06 0.02 -0.11 0.04 0.09 0.12 -0.12 -0.08 0.03 12 7 -0.00 0.00 0.01 -0.00 -0.01 -0.02 0.01 0.01 -0.00 13 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 8 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 15 1 0.07 -0.04 -0.22 -0.00 0.15 0.44 -0.03 0.02 0.06 16 1 0.06 -0.06 -0.21 0.01 0.10 0.42 -0.05 -0.01 0.03 17 6 -0.06 -0.03 0.08 -0.02 -0.00 0.06 -0.05 -0.03 -0.08 18 6 -0.08 -0.07 0.08 -0.02 -0.03 0.06 -0.10 -0.02 -0.08 19 6 0.09 0.08 -0.01 0.03 0.03 -0.01 0.09 0.04 0.01 20 6 -0.03 -0.04 -0.07 -0.01 -0.02 -0.05 -0.06 -0.02 0.07 21 6 -0.02 -0.00 -0.05 -0.01 0.00 -0.04 -0.02 -0.02 0.04 22 1 0.10 0.13 -0.04 0.03 0.08 -0.03 0.08 -0.01 0.02 23 1 0.12 0.03 -0.05 0.07 0.01 -0.04 0.33 0.26 0.04 24 8 -0.01 -0.03 0.03 0.00 -0.02 0.02 -0.03 0.00 -0.01 25 6 0.01 -0.02 -0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 26 1 0.02 -0.03 -0.06 0.02 -0.02 -0.04 0.00 0.03 0.04 27 1 -0.01 0.01 -0.01 -0.01 0.01 -0.00 0.00 -0.02 0.00 28 1 -0.01 0.01 -0.01 -0.01 0.01 -0.00 0.00 -0.01 -0.00 29 1 0.54 0.24 0.01 0.20 0.04 0.02 0.41 0.43 -0.08 30 1 0.39 0.31 0.03 0.12 0.11 0.03 0.19 0.11 -0.09 31 1 -0.07 -0.15 -0.25 -0.14 0.06 0.56 0.13 0.26 0.19 32 1 -0.10 0.10 -0.06 -0.02 0.10 -0.01 0.01 -0.20 0.13 33 8 0.00 -0.01 0.01 0.02 0.03 0.04 -0.01 -0.01 -0.04 34 1 -0.00 -0.00 0.03 0.04 -0.04 -0.03 0.01 -0.09 -0.10 43 44 45 A A A Frequencies -- 955.5982 965.4554 979.0665 Red. masses -- 1.9655 3.0491 2.8414 Frc consts -- 1.0575 1.6745 1.6048 IR Inten -- 179.8249 223.9315 128.4628 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.01 -0.09 0.01 0.01 -0.02 0.03 -0.01 2 6 0.01 0.10 0.16 0.01 0.21 0.22 -0.06 0.02 -0.01 3 6 -0.01 -0.01 -0.04 0.05 -0.05 -0.03 0.05 -0.04 0.01 4 6 -0.00 -0.00 0.01 0.02 -0.01 0.02 0.05 0.02 0.00 5 6 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.12 0.15 -0.05 6 6 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.15 -0.13 0.05 7 6 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 8 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.12 0.16 -0.05 9 6 -0.01 0.01 -0.01 -0.03 0.02 -0.01 0.13 -0.10 0.04 10 1 -0.01 0.02 -0.01 -0.02 0.03 -0.04 0.03 -0.40 0.13 11 1 0.02 0.01 0.02 0.06 0.04 0.08 -0.39 0.08 -0.10 12 7 0.01 0.01 -0.00 0.01 0.01 -0.00 -0.02 -0.02 0.00 13 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 14 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 15 1 0.00 0.02 0.01 -0.02 -0.02 0.02 0.05 -0.47 0.16 16 1 0.01 -0.01 -0.01 0.00 0.00 -0.02 -0.41 0.06 -0.09 17 6 -0.04 -0.02 -0.01 0.02 0.01 -0.00 0.00 0.00 0.01 18 6 0.03 0.02 0.01 0.00 -0.01 0.05 0.01 -0.01 0.03 19 6 -0.02 -0.01 0.01 0.01 0.01 0.01 0.00 -0.00 -0.00 20 6 0.10 0.02 -0.03 -0.04 -0.10 -0.06 0.01 -0.02 -0.02 21 6 -0.10 -0.08 -0.01 0.12 0.06 -0.03 -0.00 -0.00 -0.00 22 1 0.62 0.38 -0.04 -0.60 -0.39 -0.01 0.04 0.02 -0.01 23 1 -0.40 -0.33 0.01 0.42 0.13 -0.04 -0.01 -0.03 -0.02 24 8 0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 25 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 26 1 -0.01 -0.00 0.01 0.00 0.01 0.01 -0.00 0.00 0.00 27 1 0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 28 1 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 29 1 -0.16 -0.08 0.03 0.05 0.02 0.06 0.02 -0.03 0.03 30 1 0.20 0.13 -0.02 -0.10 -0.07 0.02 0.00 -0.00 0.02 31 1 -0.05 -0.00 0.06 -0.08 -0.07 0.07 0.06 -0.03 0.03 32 1 -0.04 0.04 0.10 -0.02 0.14 0.15 -0.13 0.06 -0.01 33 8 -0.01 -0.06 -0.09 -0.02 -0.10 -0.14 -0.00 -0.00 0.00 34 1 -0.01 -0.06 -0.06 -0.03 -0.09 -0.10 0.02 -0.08 -0.10 46 47 48 A A A Frequencies -- 982.6230 984.4287 991.5365 Red. masses -- 1.3580 1.2707 1.2833 Frc consts -- 0.7725 0.7255 0.7433 IR Inten -- 0.4155 0.1432 0.4491 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 6 0.00 -0.02 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 3 6 -0.01 0.01 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.01 -0.01 0.02 0.09 0.00 -0.00 -0.02 6 6 0.01 -0.00 -0.01 0.01 -0.03 -0.11 0.00 0.00 0.02 7 6 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 0.00 0.01 8 6 -0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.03 -0.11 9 6 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.02 0.10 10 1 0.00 -0.01 0.01 0.01 -0.02 -0.08 0.08 -0.16 -0.59 11 1 -0.01 -0.00 -0.01 -0.01 0.03 0.14 -0.10 0.19 0.72 12 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 13 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.04 -0.09 0.19 0.72 0.01 -0.03 -0.09 16 1 0.00 -0.01 -0.03 0.08 -0.16 -0.59 -0.02 0.03 0.11 17 6 -0.11 -0.07 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 18 6 0.08 0.06 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 19 6 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.03 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 1 -0.20 -0.12 0.01 0.01 0.01 -0.00 0.01 0.01 -0.00 23 1 0.12 0.09 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 24 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 26 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 28 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 1 -0.46 -0.28 0.03 0.02 0.01 -0.00 -0.01 -0.01 -0.00 30 1 0.64 0.43 -0.05 -0.03 -0.02 0.00 0.02 0.01 0.00 31 1 0.01 0.02 0.00 0.00 -0.01 -0.04 0.00 0.00 0.00 32 1 -0.01 -0.01 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 33 8 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 -0.01 0.01 -0.00 0.01 0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1021.0838 1028.0779 1042.5065 Red. masses -- 3.7514 2.7146 5.7390 Frc consts -- 2.3045 1.6905 3.6749 IR Inten -- 111.8193 2.5975 127.5926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.10 -0.03 -0.01 0.01 -0.01 -0.01 0.02 -0.00 2 6 -0.21 -0.04 -0.06 -0.07 0.02 0.00 -0.09 0.03 -0.02 3 6 0.22 -0.01 0.02 0.08 -0.01 0.00 0.09 -0.02 0.01 4 6 0.14 0.09 -0.01 0.05 0.03 -0.00 0.07 0.03 -0.00 5 6 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.00 6 6 -0.14 0.02 -0.02 -0.04 0.00 -0.01 -0.05 0.00 -0.01 7 6 -0.02 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.00 8 6 0.04 -0.10 0.03 0.01 -0.03 0.01 0.01 -0.03 0.01 9 6 -0.03 0.02 -0.01 -0.01 0.00 -0.00 -0.01 0.01 -0.00 10 1 -0.05 -0.04 0.00 -0.02 -0.02 0.01 -0.03 -0.03 0.01 11 1 0.20 -0.06 0.03 0.07 -0.02 0.01 0.09 -0.01 0.01 12 7 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 13 8 -0.00 0.03 -0.01 -0.00 0.01 -0.00 -0.00 0.02 -0.00 14 8 0.03 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 15 1 -0.15 0.03 -0.04 -0.05 -0.01 -0.01 -0.06 -0.03 -0.00 16 1 -0.01 0.00 -0.00 -0.02 0.00 -0.00 -0.02 0.01 -0.01 17 6 -0.01 -0.00 -0.03 -0.03 0.05 0.20 0.06 -0.11 -0.04 18 6 0.03 -0.03 0.16 0.00 -0.01 -0.15 0.01 -0.01 -0.06 19 6 0.02 -0.03 -0.01 0.02 -0.03 -0.00 -0.10 0.17 0.00 20 6 0.03 -0.05 -0.13 -0.00 0.02 0.16 0.01 -0.01 0.04 21 6 -0.02 -0.00 0.06 -0.01 0.01 -0.19 0.02 -0.04 0.05 22 1 0.04 0.12 0.08 0.15 -0.22 -0.31 0.10 -0.11 0.01 23 1 -0.08 0.05 -0.23 0.14 -0.21 0.35 0.09 -0.15 0.16 24 8 0.01 -0.03 -0.05 0.01 -0.03 -0.04 -0.11 0.20 0.29 25 6 -0.02 0.03 0.06 -0.02 0.04 0.04 0.11 -0.21 -0.31 26 1 -0.01 0.02 0.02 -0.02 0.04 0.05 0.08 -0.15 -0.17 27 1 -0.01 0.04 0.04 0.00 -0.00 0.02 0.04 -0.14 -0.20 28 1 -0.02 0.03 0.04 0.00 -0.00 0.02 0.09 -0.11 -0.20 29 1 -0.05 0.05 0.22 0.16 -0.32 -0.31 0.13 -0.25 -0.20 30 1 0.02 0.11 -0.08 0.15 -0.12 0.37 0.21 -0.27 0.11 31 1 0.37 0.05 0.03 0.10 0.00 0.01 0.09 -0.01 0.01 32 1 -0.36 0.12 -0.04 -0.15 0.09 0.01 -0.17 0.10 -0.02 33 8 -0.02 0.02 0.04 -0.01 -0.00 0.00 -0.01 0.00 0.01 34 1 0.06 -0.30 -0.37 0.02 -0.12 -0.16 0.02 -0.14 -0.19 52 53 54 A A A Frequencies -- 1112.8911 1125.3850 1129.6024 Red. masses -- 3.9340 1.5178 1.3188 Frc consts -- 2.8707 1.1326 0.9915 IR Inten -- 736.2010 20.7769 19.6899 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.04 0.03 -0.01 -0.01 0.02 0.04 2 6 0.02 0.01 0.01 0.00 0.01 -0.00 0.00 -0.01 -0.02 3 6 -0.05 -0.02 0.00 0.03 -0.03 0.01 -0.00 0.00 0.00 4 6 -0.00 -0.03 0.01 -0.11 0.07 -0.03 0.00 -0.00 0.00 5 6 -0.03 0.11 -0.03 0.01 -0.06 0.02 0.00 0.00 -0.00 6 6 0.00 0.02 -0.01 0.06 -0.01 0.01 -0.00 0.00 -0.00 7 6 -0.20 -0.21 0.03 -0.05 0.03 -0.02 0.00 -0.00 0.00 8 6 0.02 0.01 -0.00 0.01 -0.05 0.01 -0.00 0.00 -0.00 9 6 0.09 -0.02 0.02 0.08 -0.01 0.01 -0.00 0.00 -0.00 10 1 0.07 -0.09 0.03 0.20 0.34 -0.06 -0.01 -0.01 0.00 11 1 0.61 0.16 0.03 -0.48 -0.18 -0.01 0.01 0.00 -0.00 12 7 -0.14 -0.14 0.02 -0.02 0.01 -0.01 0.00 -0.00 0.00 13 8 -0.01 0.19 -0.05 0.00 -0.01 0.00 0.00 0.00 -0.00 14 8 0.19 -0.01 0.03 0.03 -0.00 0.00 -0.00 0.00 -0.00 15 1 0.13 0.52 -0.12 0.21 0.52 -0.11 -0.01 -0.02 0.01 16 1 -0.03 0.11 -0.03 -0.34 -0.17 0.00 0.02 0.01 0.00 17 6 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.04 -0.06 -0.00 18 6 -0.00 0.01 -0.01 0.01 -0.01 0.01 -0.04 0.05 -0.03 19 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 0.04 20 6 -0.00 0.01 0.01 0.01 -0.01 -0.01 0.04 -0.06 -0.03 21 6 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.04 0.05 -0.05 22 1 -0.02 0.03 0.02 0.01 -0.03 -0.02 -0.19 0.30 0.07 23 1 0.01 -0.01 0.02 0.01 -0.02 -0.00 0.19 -0.30 0.15 24 8 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.02 -0.01 26 1 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.03 0.05 0.09 27 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.06 -0.01 28 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.04 -0.04 -0.01 29 1 -0.01 0.02 -0.01 0.01 -0.02 0.01 -0.29 0.48 0.20 30 1 -0.02 0.02 -0.03 0.03 -0.05 0.05 0.28 -0.40 0.28 31 1 -0.12 -0.05 0.01 0.22 0.05 0.00 -0.00 -0.00 -0.00 32 1 0.10 -0.02 0.03 -0.09 0.05 -0.02 0.02 -0.04 -0.03 33 8 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 34 1 -0.01 0.06 0.08 0.00 -0.00 -0.00 -0.00 0.02 0.01 55 56 57 A A A Frequencies -- 1169.4334 1184.8562 1190.4231 Red. masses -- 1.2711 1.3257 1.2654 Frc consts -- 1.0242 1.0965 1.0565 IR Inten -- 1.3257 1713.3252 84.5378 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.01 -0.01 0.01 0.05 -0.07 0.02 2 6 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.02 0.03 -0.02 3 6 -0.00 0.00 -0.00 0.01 0.02 0.01 0.01 -0.01 0.01 4 6 0.00 -0.00 0.00 -0.03 -0.02 0.00 0.02 0.01 0.00 5 6 0.00 0.00 -0.00 0.05 0.03 -0.00 -0.02 -0.01 -0.00 6 6 -0.00 -0.00 -0.00 -0.02 -0.02 0.00 0.01 0.01 -0.00 7 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 8 6 -0.00 0.00 -0.00 -0.03 -0.02 0.00 0.01 -0.00 0.00 9 6 -0.00 0.00 0.00 0.03 0.04 -0.01 -0.01 -0.00 -0.00 10 1 -0.00 -0.00 0.00 0.15 0.42 -0.09 -0.02 -0.04 0.01 11 1 0.00 0.00 -0.00 -0.42 -0.13 -0.02 0.04 0.00 0.00 12 7 -0.00 -0.00 0.00 -0.07 -0.07 0.01 0.01 0.02 -0.00 13 8 0.00 0.00 -0.00 0.01 0.04 -0.01 0.00 -0.01 0.00 14 8 -0.00 0.00 -0.00 0.04 0.01 0.00 -0.01 -0.00 -0.00 15 1 -0.00 -0.00 0.00 -0.14 -0.42 0.09 0.05 0.14 -0.03 16 1 0.00 0.00 0.00 0.48 0.15 0.02 -0.21 -0.06 -0.01 17 6 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.04 18 6 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.04 19 6 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.02 0.03 0.00 20 6 0.00 0.00 -0.00 0.00 -0.01 0.00 0.02 -0.02 0.03 21 6 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.02 0.03 0.03 22 1 0.00 0.00 -0.00 -0.05 0.10 0.05 -0.28 0.46 0.25 23 1 -0.02 -0.01 -0.00 0.05 -0.08 0.07 0.21 -0.31 0.27 24 8 -0.05 -0.03 0.00 0.00 -0.01 -0.00 0.02 -0.03 -0.01 25 6 0.12 0.07 -0.01 -0.00 0.01 0.00 -0.01 0.02 0.01 26 1 -0.25 -0.15 0.02 -0.00 0.01 0.01 -0.01 0.01 -0.00 27 1 -0.31 0.22 0.54 0.01 -0.02 -0.00 0.02 -0.03 -0.00 28 1 0.02 -0.41 -0.53 0.01 -0.01 -0.00 0.02 -0.03 -0.00 29 1 -0.01 -0.00 0.00 0.03 -0.06 -0.04 0.12 -0.20 -0.15 30 1 -0.00 -0.00 0.00 -0.04 0.06 -0.06 -0.18 0.26 -0.27 31 1 0.00 0.00 -0.00 0.06 0.03 -0.01 -0.08 -0.06 -0.00 32 1 -0.00 0.00 0.00 0.18 0.07 0.10 0.05 0.12 0.06 33 8 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.01 0.01 34 1 0.00 -0.00 -0.00 0.01 -0.09 -0.11 0.02 -0.14 -0.17 58 59 60 A A A Frequencies -- 1198.4303 1203.2963 1238.8358 Red. masses -- 1.5585 1.4171 1.4517 Frc consts -- 1.3188 1.2089 1.3127 IR Inten -- 9.4965 64.1332 121.7411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.01 -0.06 0.09 -0.02 -0.06 0.12 0.03 2 6 0.02 -0.04 0.01 0.01 -0.04 0.02 0.04 -0.05 -0.02 3 6 -0.01 0.00 -0.01 -0.01 -0.00 -0.02 -0.01 0.02 0.03 4 6 -0.02 0.00 -0.00 -0.02 0.01 -0.01 -0.06 -0.03 -0.00 5 6 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.01 -0.01 0.00 6 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.00 0.00 7 6 0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 0.01 -0.00 8 6 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.01 0.02 -0.01 9 6 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.01 10 1 -0.02 -0.07 0.02 -0.02 -0.08 0.02 -0.05 -0.15 0.03 11 1 0.06 0.02 0.00 0.04 0.02 -0.00 0.16 0.07 0.00 12 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 13 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 14 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 15 1 -0.01 -0.03 0.00 -0.02 -0.07 0.01 0.05 0.10 -0.01 16 1 0.09 0.02 0.01 0.15 0.04 0.01 0.02 -0.01 0.01 17 6 -0.03 0.04 -0.01 -0.00 0.00 -0.03 -0.02 0.02 -0.03 18 6 0.03 -0.05 0.01 0.01 -0.02 0.03 0.02 -0.03 0.02 19 6 0.04 -0.06 0.04 -0.04 0.06 -0.02 -0.02 0.03 0.02 20 6 0.02 -0.04 -0.03 0.03 -0.05 -0.00 0.01 -0.02 -0.04 21 6 -0.02 0.03 -0.02 -0.01 0.03 0.02 -0.00 0.00 -0.01 22 1 -0.06 0.08 0.00 -0.04 0.05 0.03 0.09 -0.15 -0.10 23 1 0.04 -0.07 -0.02 0.21 -0.32 0.23 0.09 -0.13 0.05 24 8 0.00 -0.00 0.06 0.00 -0.00 -0.03 0.00 -0.01 -0.01 25 6 -0.05 0.07 -0.09 0.03 -0.04 0.06 0.00 -0.00 0.01 26 1 -0.16 0.30 0.51 0.10 -0.19 -0.35 0.01 -0.03 -0.06 27 1 0.12 -0.34 -0.07 -0.07 0.20 0.04 -0.00 0.02 0.00 28 1 0.25 -0.25 -0.07 -0.15 0.14 0.04 -0.01 0.01 0.00 29 1 0.15 -0.25 -0.09 0.14 -0.23 -0.09 0.08 -0.13 -0.03 30 1 -0.10 0.14 -0.09 0.01 -0.02 -0.01 0.05 -0.07 0.05 31 1 0.10 0.06 0.01 0.16 0.09 0.02 0.09 0.04 -0.04 32 1 -0.08 -0.17 -0.10 -0.22 -0.22 -0.17 0.66 0.01 0.26 33 8 0.02 -0.01 -0.00 0.03 -0.01 -0.01 -0.03 0.01 0.01 34 1 -0.03 0.18 0.24 -0.05 0.29 0.38 0.05 -0.30 -0.41 61 62 63 A A A Frequencies -- 1252.9467 1258.5509 1270.4880 Red. masses -- 1.7668 3.0388 5.0322 Frc consts -- 1.6342 2.8359 4.7857 IR Inten -- 124.6202 328.9665 393.8096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.06 0.02 -0.06 0.03 0.00 0.00 0.00 2 6 -0.03 -0.02 -0.00 -0.01 0.05 -0.01 -0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 4 6 0.15 -0.05 0.03 -0.10 0.05 -0.03 0.02 -0.00 0.00 5 6 -0.03 0.02 -0.01 0.02 -0.02 0.01 -0.02 0.02 -0.01 6 6 -0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.05 0.04 -0.02 7 6 0.00 0.01 -0.00 0.01 -0.00 0.00 0.16 -0.14 0.06 8 6 -0.01 -0.03 0.01 0.01 0.02 -0.00 -0.04 0.04 -0.01 9 6 -0.02 0.06 -0.02 0.01 -0.04 0.01 -0.02 0.03 -0.01 10 1 0.07 0.35 -0.08 -0.06 -0.27 0.06 -0.05 -0.04 0.01 11 1 -0.17 -0.08 0.00 0.07 0.04 -0.00 -0.59 -0.12 -0.04 12 7 -0.02 0.00 -0.00 0.02 -0.01 0.00 0.28 -0.27 0.11 13 8 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.05 0.19 -0.06 14 8 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.20 0.05 -0.04 15 1 -0.01 -0.00 -0.00 0.01 0.02 -0.01 0.10 0.53 -0.13 16 1 -0.43 -0.08 -0.03 0.30 0.06 0.02 0.04 0.04 -0.01 17 6 -0.01 -0.00 -0.05 0.02 -0.04 -0.05 -0.00 0.00 0.00 18 6 0.01 -0.01 -0.00 -0.02 0.03 -0.02 0.00 -0.00 0.00 19 6 -0.06 0.09 0.03 -0.14 0.22 0.03 0.00 -0.01 -0.00 20 6 -0.02 0.02 -0.05 -0.06 0.08 -0.04 0.00 -0.00 0.00 21 6 0.02 -0.04 -0.01 0.06 -0.08 0.05 -0.00 0.00 -0.00 22 1 0.13 -0.19 -0.09 0.09 -0.16 0.02 0.00 -0.00 -0.01 23 1 0.06 -0.08 0.04 -0.01 0.01 0.02 0.00 -0.00 -0.00 24 8 0.04 -0.06 -0.00 0.10 -0.16 -0.00 -0.00 0.01 0.00 25 6 -0.02 0.03 0.02 -0.05 0.09 0.03 0.00 -0.00 -0.00 26 1 -0.01 0.02 0.01 -0.06 0.11 0.13 0.00 -0.00 -0.00 27 1 0.05 -0.08 -0.02 0.14 -0.27 -0.07 -0.00 0.01 0.00 28 1 0.05 -0.08 -0.02 0.17 -0.24 -0.06 -0.01 0.01 0.00 29 1 0.03 -0.06 -0.03 0.01 -0.02 -0.06 -0.00 0.00 0.00 30 1 0.08 -0.08 0.03 0.18 -0.27 0.13 -0.01 0.01 -0.01 31 1 -0.46 -0.21 0.03 0.36 0.15 -0.00 -0.07 -0.03 0.00 32 1 0.21 -0.35 -0.08 -0.29 0.14 -0.08 0.02 -0.04 -0.01 33 8 0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 34 1 -0.02 0.12 0.14 0.00 -0.03 -0.03 -0.00 0.01 0.02 64 65 66 A A A Frequencies -- 1311.4004 1331.3917 1341.1973 Red. masses -- 2.8928 1.6198 2.3769 Frc consts -- 2.9312 1.6917 2.5191 IR Inten -- 106.9326 57.8624 2638.8660 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.25 -0.00 -0.00 -0.02 -0.02 0.01 -0.02 2 6 -0.03 0.11 -0.04 0.02 -0.02 0.01 0.08 -0.00 0.00 3 6 0.03 -0.02 0.00 -0.01 0.01 -0.00 -0.03 0.02 -0.01 4 6 -0.05 0.05 -0.02 0.01 -0.01 0.00 0.02 -0.02 0.01 5 6 0.01 -0.01 0.00 0.00 0.00 -0.00 0.02 0.03 -0.00 6 6 -0.00 -0.02 0.00 0.00 0.00 -0.00 0.03 -0.01 0.01 7 6 -0.02 -0.02 0.00 -0.02 -0.01 -0.00 -0.21 -0.06 -0.01 8 6 0.01 0.01 -0.00 -0.01 -0.00 -0.00 -0.06 -0.01 -0.00 9 6 0.01 -0.02 0.01 0.00 -0.00 0.00 0.03 -0.05 0.02 10 1 -0.01 -0.11 0.03 0.03 0.09 -0.02 0.25 0.61 -0.12 11 1 -0.02 -0.00 -0.00 0.03 0.01 0.00 0.30 0.08 0.02 12 7 0.02 0.02 -0.00 0.02 0.00 0.00 0.19 0.06 0.01 13 8 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.03 0.00 -0.00 14 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.05 0.00 -0.01 15 1 0.01 0.02 -0.01 -0.01 -0.04 0.01 -0.05 -0.30 0.07 16 1 0.22 0.06 0.01 -0.04 -0.01 -0.00 -0.03 0.01 -0.01 17 6 -0.04 0.05 -0.06 -0.05 0.07 -0.06 0.01 -0.01 0.00 18 6 0.05 -0.09 -0.09 0.01 -0.02 -0.02 -0.00 0.01 0.01 19 6 0.03 -0.04 0.13 0.01 -0.00 0.17 -0.01 0.01 -0.03 20 6 -0.04 0.06 -0.07 -0.01 0.01 -0.03 0.01 -0.01 0.00 21 6 0.04 -0.07 -0.10 0.04 -0.06 -0.04 -0.01 0.02 0.02 22 1 0.04 -0.09 -0.12 -0.26 0.42 0.21 0.03 -0.07 -0.02 23 1 0.07 -0.11 0.07 -0.18 0.26 -0.24 0.05 -0.07 0.05 24 8 -0.03 0.05 -0.01 -0.01 0.02 -0.03 0.01 -0.01 0.00 25 6 0.02 -0.04 0.01 0.02 -0.02 0.02 -0.01 0.01 -0.00 26 1 0.04 -0.08 -0.11 0.02 -0.05 -0.04 -0.01 0.01 0.01 27 1 -0.05 0.12 0.03 -0.03 0.09 0.01 0.01 -0.03 0.00 28 1 -0.08 0.10 0.03 -0.07 0.07 0.01 0.02 -0.02 0.00 29 1 -0.15 0.24 0.08 0.20 -0.33 -0.18 -0.00 0.00 0.01 30 1 -0.18 0.26 -0.24 0.24 -0.33 0.29 -0.02 0.02 -0.03 31 1 0.10 0.02 0.02 -0.01 0.01 -0.00 0.09 0.07 -0.01 32 1 -0.11 -0.48 -0.38 -0.09 0.13 0.04 -0.20 -0.10 -0.16 33 8 -0.01 -0.01 0.04 -0.00 0.00 -0.00 -0.02 0.01 0.03 34 1 0.01 -0.08 -0.11 -0.00 -0.00 -0.01 0.03 -0.22 -0.29 67 68 69 A A A Frequencies -- 1342.8578 1377.1248 1384.6715 Red. masses -- 2.2049 1.5602 2.1520 Frc consts -- 2.3426 1.7433 2.4310 IR Inten -- 1363.2219 81.7272 343.5391 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.04 -0.01 0.01 0.06 0.04 -0.01 -0.01 2 6 -0.06 0.02 -0.01 -0.04 -0.06 -0.02 -0.17 0.01 -0.02 3 6 0.02 0.01 0.00 -0.01 0.03 -0.00 0.07 -0.05 0.03 4 6 -0.05 -0.03 0.00 0.05 -0.08 0.03 -0.06 0.12 -0.04 5 6 0.07 -0.03 0.02 -0.05 0.02 -0.01 0.04 0.01 0.00 6 6 0.03 0.04 -0.01 0.00 -0.01 0.00 -0.01 -0.05 0.01 7 6 -0.00 0.19 -0.05 0.01 -0.06 0.02 -0.13 -0.02 -0.01 8 6 -0.01 -0.02 0.00 -0.03 0.01 -0.01 0.02 -0.01 0.01 9 6 -0.01 -0.06 0.02 -0.01 0.01 -0.00 0.04 -0.03 0.01 10 1 0.06 0.17 -0.04 0.05 0.21 -0.05 0.03 -0.07 0.02 11 1 0.48 0.12 0.03 -0.00 0.03 -0.01 0.05 -0.01 0.01 12 7 -0.00 -0.17 0.05 0.02 0.06 -0.01 0.11 0.05 0.00 13 8 -0.01 0.05 -0.01 0.00 -0.02 0.01 -0.01 -0.01 0.00 14 8 -0.02 0.03 -0.01 -0.01 -0.01 0.00 -0.03 0.00 -0.00 15 1 -0.08 -0.36 0.08 0.04 0.14 -0.03 -0.01 -0.06 0.02 16 1 -0.51 -0.21 -0.01 0.03 0.04 -0.01 0.23 0.06 0.01 17 6 -0.00 0.00 0.00 -0.02 0.02 -0.00 0.01 -0.01 0.00 18 6 0.01 -0.02 -0.02 0.04 -0.06 -0.03 -0.01 0.02 0.00 19 6 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 0.01 20 6 -0.01 0.02 -0.01 -0.03 0.05 -0.03 0.01 -0.01 0.01 21 6 0.01 -0.02 -0.01 0.02 -0.03 -0.00 -0.00 0.00 -0.01 22 1 0.01 -0.01 -0.01 0.04 -0.05 -0.02 -0.00 0.05 0.01 23 1 0.01 -0.01 0.02 0.09 -0.15 0.12 -0.05 0.08 -0.06 24 8 -0.00 0.01 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 1 0.00 -0.01 -0.01 0.01 -0.01 -0.03 -0.00 0.00 0.01 27 1 -0.00 0.01 0.00 -0.00 -0.01 0.01 0.00 0.01 -0.01 28 1 -0.01 0.01 0.00 0.01 -0.00 0.01 -0.01 0.00 -0.01 29 1 -0.05 0.08 0.03 -0.10 0.17 0.10 0.02 -0.04 -0.03 30 1 -0.04 0.06 -0.05 -0.06 0.08 -0.05 0.03 -0.01 0.01 31 1 0.25 0.11 -0.01 0.29 0.15 -0.03 -0.27 -0.21 0.01 32 1 0.07 0.12 0.09 -0.03 0.65 0.36 0.60 -0.01 0.28 33 8 0.02 -0.01 -0.02 0.03 -0.01 -0.05 0.04 -0.01 -0.04 34 1 -0.02 0.14 0.19 -0.03 0.19 0.26 -0.04 0.30 0.40 70 71 72 A A A Frequencies -- 1391.1590 1447.3515 1468.4742 Red. masses -- 1.7469 2.6693 1.8535 Frc consts -- 1.9919 3.2945 2.3549 IR Inten -- 96.2828 18.4162 240.3037 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.03 -0.01 0.01 0.15 -0.01 0.01 0.02 2 6 -0.10 0.09 -0.00 0.02 -0.02 -0.04 0.02 -0.04 0.01 3 6 0.04 0.04 -0.00 -0.04 -0.02 0.00 0.08 0.06 -0.01 4 6 0.01 -0.13 0.03 0.02 0.00 0.00 0.00 0.02 -0.00 5 6 -0.07 0.01 -0.01 0.02 0.00 0.00 -0.10 0.00 -0.01 6 6 0.01 -0.02 0.01 -0.01 0.03 -0.01 0.02 -0.13 0.04 7 6 0.06 -0.02 0.01 -0.01 -0.03 0.01 0.04 0.13 -0.03 8 6 -0.05 0.03 -0.01 0.01 -0.01 0.00 -0.03 0.01 -0.01 9 6 -0.02 -0.02 0.00 0.01 0.03 -0.01 -0.02 -0.09 0.02 10 1 0.07 0.28 -0.06 -0.03 -0.07 0.02 0.10 0.29 -0.06 11 1 0.12 0.09 -0.01 -0.08 -0.04 -0.00 0.30 0.11 0.01 12 7 -0.01 0.03 -0.01 0.00 0.01 -0.00 -0.01 -0.04 0.01 13 8 0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 8 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 15 1 0.09 0.24 -0.05 -0.05 -0.10 0.02 0.17 0.37 -0.08 16 1 0.06 0.05 -0.01 -0.12 -0.04 -0.00 0.46 0.17 0.01 17 6 0.02 -0.03 0.01 0.08 -0.13 -0.02 0.01 -0.02 -0.01 18 6 -0.03 0.05 0.00 -0.09 0.13 -0.04 -0.01 0.02 -0.01 19 6 -0.00 0.00 -0.00 -0.01 0.03 0.14 -0.00 0.00 0.03 20 6 0.02 -0.03 0.04 0.08 -0.13 -0.01 0.01 -0.02 -0.01 21 6 -0.01 0.01 -0.01 -0.08 0.12 -0.04 -0.01 0.02 0.00 22 1 -0.04 0.08 0.02 0.16 -0.28 -0.26 0.04 -0.07 -0.05 23 1 -0.11 0.17 -0.13 -0.15 0.22 -0.31 0.00 -0.01 -0.02 24 8 0.00 -0.00 -0.01 0.00 -0.01 -0.04 0.00 -0.00 -0.01 25 6 0.00 -0.00 0.00 0.01 -0.01 0.02 0.00 -0.01 -0.00 26 1 -0.00 0.01 0.02 0.00 0.00 0.06 -0.00 0.01 0.04 27 1 0.00 0.01 -0.02 0.02 0.11 -0.08 -0.02 0.03 0.01 28 1 -0.02 0.00 -0.01 -0.11 0.02 -0.07 -0.02 0.03 0.01 29 1 0.05 -0.09 -0.07 0.13 -0.24 -0.26 0.02 -0.04 -0.04 30 1 0.02 -0.01 -0.01 -0.13 0.15 -0.29 -0.01 0.02 -0.04 31 1 0.52 0.26 -0.03 0.10 0.04 -0.00 -0.43 -0.16 0.01 32 1 0.31 -0.46 -0.14 -0.15 0.35 0.10 -0.25 0.12 -0.02 33 8 0.01 -0.01 0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.00 34 1 -0.01 0.05 0.07 0.00 0.01 0.03 -0.00 -0.02 -0.02 73 74 75 A A A Frequencies -- 1473.6128 1485.6219 1497.1041 Red. masses -- 1.1752 1.0449 1.0749 Frc consts -- 1.5035 1.3587 1.4195 IR Inten -- 8.6311 12.5781 32.6153 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 2 6 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 6 6 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 7 6 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.01 8 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 9 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 10 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.02 0.03 -0.01 11 1 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.02 -0.00 12 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 13 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 14 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 16 1 -0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 17 6 0.00 -0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.01 -0.01 18 6 -0.02 0.03 0.02 0.00 -0.00 0.00 -0.01 0.02 0.00 19 6 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.01 20 6 -0.02 0.03 -0.02 0.00 0.00 -0.00 0.01 -0.01 0.00 21 6 0.00 -0.00 0.02 0.00 -0.00 0.00 -0.01 0.01 -0.01 22 1 0.04 -0.07 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.02 23 1 0.07 -0.10 0.09 -0.02 -0.01 0.00 -0.02 0.03 -0.04 24 8 0.02 -0.03 -0.02 -0.01 -0.01 0.00 -0.01 0.01 -0.01 25 6 0.03 -0.05 -0.07 -0.05 -0.03 0.00 -0.02 0.03 -0.03 26 1 -0.09 0.17 0.51 0.60 0.39 -0.01 0.08 -0.11 -0.41 27 1 -0.37 0.23 0.36 -0.20 0.46 -0.05 -0.15 -0.39 0.46 28 1 -0.03 0.45 0.34 0.30 -0.37 0.01 0.47 -0.04 0.43 29 1 0.04 -0.07 -0.03 -0.00 0.00 0.00 0.02 -0.04 -0.03 30 1 0.04 -0.05 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.01 31 1 0.03 0.01 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 32 1 0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 0.02 0.00 33 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 1 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 76 77 78 A A A Frequencies -- 1498.6581 1540.1258 1549.3168 Red. masses -- 3.8381 2.3706 6.0926 Frc consts -- 5.0789 3.3130 8.6165 IR Inten -- 38.8394 165.4958 31.1333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.08 0.12 -0.03 0.01 -0.01 -0.00 2 6 -0.00 -0.02 0.00 0.03 -0.03 0.01 0.00 -0.01 0.00 3 6 0.07 0.00 0.01 -0.00 0.00 -0.00 0.03 0.07 -0.02 4 6 -0.10 0.12 -0.05 -0.00 0.01 -0.00 -0.05 -0.06 0.01 5 6 0.11 -0.04 0.02 0.01 0.01 -0.00 0.26 0.19 -0.02 6 6 -0.07 0.14 -0.05 -0.01 -0.01 0.00 -0.18 -0.19 0.03 7 6 0.23 -0.19 0.08 0.00 -0.00 0.00 -0.04 -0.04 0.01 8 6 -0.20 0.08 -0.05 0.01 0.01 -0.00 0.32 0.23 -0.02 9 6 0.04 -0.16 0.05 -0.01 -0.01 0.00 -0.23 -0.25 0.04 10 1 0.24 0.44 -0.09 -0.00 0.01 -0.00 -0.09 0.28 -0.08 11 1 0.29 0.22 -0.02 -0.01 0.00 -0.00 -0.44 0.04 -0.07 12 7 -0.06 0.06 -0.02 -0.00 0.00 -0.00 -0.02 0.02 -0.01 13 8 0.02 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 8 0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 15 1 -0.15 -0.11 0.01 -0.00 0.01 -0.00 -0.11 0.17 -0.06 16 1 -0.23 -0.13 0.01 -0.01 0.00 -0.00 -0.43 0.01 -0.06 17 6 -0.00 0.00 -0.00 0.04 -0.06 0.10 0.00 -0.00 -0.01 18 6 0.00 -0.00 -0.00 0.06 -0.10 -0.09 -0.01 0.01 0.01 19 6 -0.00 0.00 0.00 -0.09 0.14 -0.00 0.01 -0.01 0.01 20 6 -0.00 0.00 -0.01 0.05 -0.07 0.10 -0.00 0.01 -0.01 21 6 -0.00 0.00 0.00 0.05 -0.08 -0.08 -0.01 0.01 0.01 22 1 0.01 -0.01 -0.00 -0.22 0.35 0.13 0.02 -0.04 -0.01 23 1 0.01 -0.02 0.01 -0.23 0.34 -0.23 0.02 -0.04 0.02 24 8 0.00 -0.00 0.00 0.02 -0.03 -0.01 -0.00 0.00 -0.00 25 6 0.01 -0.01 0.01 0.01 -0.02 -0.02 -0.00 0.00 0.00 26 1 -0.02 0.03 0.10 -0.01 0.04 0.12 0.00 -0.00 -0.01 27 1 0.05 0.10 -0.13 -0.12 0.04 0.14 0.01 -0.00 -0.01 28 1 -0.13 0.00 -0.12 0.03 0.14 0.14 -0.00 -0.01 -0.01 29 1 0.00 -0.00 -0.00 -0.21 0.35 0.13 0.02 -0.03 -0.02 30 1 0.00 0.00 -0.00 -0.21 0.31 -0.19 0.01 -0.02 0.01 31 1 -0.36 -0.18 0.02 -0.05 -0.02 0.00 -0.04 0.04 -0.01 32 1 -0.04 0.02 0.01 0.02 -0.02 0.01 -0.08 0.02 -0.02 33 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 34 1 -0.00 0.01 0.01 0.00 -0.01 -0.02 -0.00 -0.01 -0.01 79 80 81 A A A Frequencies -- 1591.0102 1610.8372 1642.9510 Red. masses -- 5.2530 6.2342 5.7008 Frc consts -- 7.8344 9.5308 9.0664 IR Inten -- 6.8927 19.5580 83.5872 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 -0.01 -0.01 -0.33 0.11 -0.18 -0.03 2 6 -0.04 -0.04 0.02 0.00 0.01 0.03 -0.01 0.02 0.00 3 6 0.32 0.25 -0.03 -0.04 -0.04 0.00 0.01 0.02 -0.00 4 6 -0.25 -0.26 0.03 0.03 0.03 -0.00 -0.04 -0.04 0.01 5 6 -0.07 -0.07 0.01 0.01 0.01 -0.00 0.08 0.06 -0.01 6 6 0.11 0.17 -0.03 -0.01 -0.02 0.00 -0.06 -0.07 0.01 7 6 -0.10 -0.09 0.01 0.01 0.01 -0.00 0.02 0.02 -0.00 8 6 0.09 0.03 0.00 -0.01 -0.01 0.00 -0.06 -0.04 0.00 9 6 0.01 0.06 -0.01 0.00 0.00 -0.00 0.05 0.06 -0.01 10 1 -0.11 -0.29 0.06 0.01 0.01 -0.00 0.01 -0.08 0.02 11 1 -0.19 -0.05 -0.01 0.02 0.00 0.00 0.09 -0.00 0.01 12 7 0.03 0.02 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 13 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 14 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 15 1 -0.00 -0.27 0.07 -0.00 0.03 -0.01 -0.01 0.10 -0.03 16 1 -0.08 -0.10 0.01 0.00 0.01 -0.00 -0.11 0.01 -0.02 17 6 0.01 -0.01 0.02 0.08 -0.10 0.23 -0.15 0.22 -0.08 18 6 0.00 -0.01 -0.02 0.02 -0.04 -0.19 0.15 -0.24 -0.06 19 6 -0.00 0.01 0.04 0.02 0.00 0.37 -0.09 0.14 0.04 20 6 -0.00 0.00 -0.03 -0.07 0.09 -0.24 0.13 -0.20 0.05 21 6 -0.01 0.01 0.02 -0.04 0.07 0.19 -0.16 0.25 0.09 22 1 0.03 -0.04 -0.01 0.16 -0.25 0.03 0.20 -0.33 -0.21 23 1 0.02 -0.03 0.00 0.21 -0.33 0.08 -0.09 0.13 -0.23 24 8 -0.00 -0.00 -0.00 -0.01 0.01 -0.04 0.00 -0.01 -0.00 25 6 0.00 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 -0.01 26 1 0.00 -0.00 -0.01 0.02 -0.05 -0.08 0.00 0.00 0.05 27 1 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.06 0.03 0.06 28 1 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 0.07 0.06 29 1 -0.02 0.03 -0.01 -0.12 0.18 -0.09 -0.14 0.24 0.20 30 1 -0.02 0.04 -0.02 -0.20 0.29 -0.10 0.14 -0.18 0.27 31 1 -0.54 -0.11 -0.01 0.08 0.02 -0.00 0.00 0.01 -0.01 32 1 -0.26 0.00 -0.06 0.18 -0.20 -0.02 -0.05 -0.02 -0.03 33 8 -0.01 -0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 34 1 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 82 83 84 A A A Frequencies -- 1643.7547 2954.6952 3017.3313 Red. masses -- 5.9787 1.0821 1.0331 Frc consts -- 9.5177 5.5660 5.5415 IR Inten -- 319.9912 93.2599 71.3160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.02 -0.01 0.01 0.03 0.04 -0.07 0.00 0.00 -0.00 3 6 0.06 0.06 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 -0.14 -0.15 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 0.25 0.20 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 -0.18 -0.24 0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 7 6 0.05 0.05 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 8 6 -0.22 -0.15 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 6 0.18 0.22 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 10 1 0.01 -0.35 0.09 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 0.29 -0.02 0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 12 7 0.04 0.05 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 8 -0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 8 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 -0.04 0.31 -0.09 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 1 -0.38 0.04 -0.06 -0.00 -0.00 0.00 -0.00 0.00 -0.00 17 6 0.04 -0.07 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 18 6 -0.05 0.08 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 6 0.03 -0.04 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 -0.04 0.06 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.05 -0.08 -0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 22 1 -0.06 0.10 0.06 -0.00 0.01 -0.01 0.00 -0.00 -0.00 23 1 0.03 -0.04 0.07 -0.00 0.00 0.00 0.01 -0.01 -0.02 24 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.05 26 1 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.16 0.25 -0.13 27 1 0.02 -0.01 -0.02 -0.00 -0.00 -0.00 0.53 0.22 0.33 28 1 -0.00 -0.02 -0.02 0.00 0.00 -0.00 -0.41 -0.36 0.39 29 1 0.04 -0.07 -0.06 0.00 -0.00 0.00 -0.00 0.00 0.00 30 1 -0.04 0.05 -0.08 -0.00 0.00 0.00 -0.00 0.00 0.00 31 1 -0.11 -0.01 0.00 -0.01 0.03 -0.01 -0.00 0.00 -0.00 32 1 -0.10 -0.00 -0.04 -0.33 -0.44 0.83 -0.00 -0.00 0.00 33 8 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 1 0.00 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 85 86 87 A A A Frequencies -- 3078.8447 3115.5898 3137.6613 Red. masses -- 1.1069 1.0855 1.1010 Frc consts -- 6.1822 6.2081 6.3865 IR Inten -- 47.5063 55.5019 26.9767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 0.03 -0.07 0.02 -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 0.01 -0.00 0.00 -0.00 0.00 6 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 10 1 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 11 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 7 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 16 1 0.00 -0.00 0.00 0.02 -0.07 0.02 -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 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.02 23 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 0.02 24 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 25 6 -0.08 -0.05 0.00 0.00 -0.00 0.00 0.04 -0.06 0.05 26 1 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.48 0.73 -0.37 27 1 0.56 0.22 0.37 -0.00 -0.00 -0.00 -0.17 -0.08 -0.10 28 1 0.41 0.38 -0.42 0.00 0.00 -0.00 0.14 0.11 -0.12 29 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 31 1 -0.00 0.00 -0.00 -0.40 0.87 -0.27 0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 0.01 0.02 -0.03 -0.00 0.00 0.00 33 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 34 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 88 89 90 A A A Frequencies -- 3152.4376 3155.7530 3174.1030 Red. masses -- 1.0885 1.0893 1.0879 Frc consts -- 6.3737 6.3917 6.4576 IR Inten -- 29.3689 20.3407 7.7186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 0.02 -0.08 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 9 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 1 0.15 -0.04 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 -0.25 0.91 -0.27 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 0.04 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.07 19 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 21 6 -0.00 0.00 -0.00 -0.02 0.03 -0.08 0.00 -0.00 0.00 22 1 0.00 -0.00 0.01 0.24 -0.32 0.90 -0.01 0.02 -0.05 23 1 0.00 -0.00 -0.00 0.04 -0.07 -0.12 0.00 -0.00 -0.01 24 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 1 0.00 -0.00 0.00 -0.01 0.02 -0.01 -0.00 0.00 -0.00 27 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 28 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 29 1 -0.00 0.00 -0.00 0.01 -0.02 0.04 0.22 -0.28 0.78 30 1 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.14 -0.26 -0.42 31 1 -0.03 0.07 -0.02 0.00 -0.01 0.00 -0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 33 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 91 92 93 A A A Frequencies -- 3189.6852 3197.2554 3205.0530 Red. masses -- 1.0932 1.0887 1.0918 Frc consts -- 6.5531 6.5573 6.6079 IR Inten -- 11.8462 4.2969 10.4276 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 6 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.08 0.02 -0.02 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 0.02 -0.08 0.02 0.00 -0.00 0.00 9 6 0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.00 0.00 -0.00 10 1 -0.01 0.00 -0.00 0.23 -0.06 0.05 0.03 -0.01 0.01 11 1 0.00 -0.01 0.00 -0.23 0.90 -0.26 -0.01 0.03 -0.01 12 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 0.00 -0.00 0.00 -0.04 0.01 -0.01 0.94 -0.23 0.18 16 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 -0.14 0.04 17 6 0.02 -0.04 -0.06 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.01 0.02 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 22 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 1 -0.01 0.02 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 26 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 29 1 0.14 -0.17 0.46 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 1 -0.23 0.43 0.70 -0.00 0.00 0.01 -0.00 0.00 0.00 31 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 94 95 96 A A A Frequencies -- 3206.7496 3228.2249 3771.6182 Red. masses -- 1.0911 1.0907 1.0661 Frc consts -- 6.6108 6.6969 8.9353 IR Inten -- 8.4706 2.9028 0.5202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 7 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 -0.00 0.00 -0.00 -0.00 0.02 -0.01 0.00 0.00 0.00 9 6 -0.00 0.00 -0.00 -0.08 0.02 -0.02 -0.00 -0.00 0.00 10 1 0.00 -0.00 0.00 0.92 -0.25 0.18 -0.00 -0.00 -0.00 11 1 0.00 -0.00 0.00 0.06 -0.22 0.07 -0.00 -0.00 0.00 12 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 13 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 16 1 0.00 -0.00 0.00 -0.00 0.01 -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 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 20 6 0.02 -0.04 -0.07 0.00 0.00 0.00 -0.00 0.00 0.00 21 6 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 0.03 -0.05 0.12 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 1 -0.28 0.49 0.81 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 26 1 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 1 0.02 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 28 1 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 29 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 1 0.01 -0.02 -0.03 -0.00 0.00 0.01 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 -0.00 0.00 0.00 0.00 33 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.06 -0.02 0.00 34 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.96 0.27 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 8 and mass 15.99491 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 8 and mass 15.99491 Atom 34 has atomic number 1 and mass 1.00783 Molecular mass: 272.09228 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3739.260275 10174.327951 12998.796334 X 0.999683 -0.024974 -0.003160 Y 0.024986 0.999680 0.003968 Z 0.003060 -0.004046 0.999987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02316 0.00851 0.00666 Rotational constants (GHZ): 0.48265 0.17738 0.13884 1 imaginary frequencies ignored. Zero-point vibrational energy 688101.7 (Joules/Mol) 164.46026 (Kcal/Mol) Warning -- explicit consideration of 25 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 37.53 61.68 88.33 122.30 144.85 (Kelvin) 176.83 187.63 244.39 257.06 339.17 345.08 365.01 392.65 444.14 460.03 502.43 577.12 613.62 625.80 632.13 660.02 706.62 754.92 785.55 828.42 900.44 908.07 936.14 963.95 988.64 1025.34 1067.80 1082.55 1115.83 1149.08 1161.35 1170.39 1185.20 1210.04 1210.90 1256.59 1374.89 1389.07 1408.66 1413.78 1416.37 1426.60 1469.11 1479.17 1499.93 1601.20 1619.18 1625.25 1682.55 1704.74 1712.75 1724.27 1731.28 1782.41 1802.71 1810.77 1827.95 1886.81 1915.58 1929.68 1932.07 1981.38 1992.23 2001.57 2082.42 2112.81 2120.20 2137.48 2154.00 2156.23 2215.90 2229.12 2289.11 2317.64 2363.84 2365.00 4251.15 4341.27 4429.77 4482.64 4514.39 4535.65 4540.42 4566.83 4589.25 4600.14 4611.36 4613.80 4644.70 5426.52 Zero-point correction= 0.262084 (Hartree/Particle) Thermal correction to Energy= 0.279062 Thermal correction to Enthalpy= 0.280006 Thermal correction to Gibbs Free Energy= 0.216295 Sum of electronic and zero-point Energies= -935.707960 Sum of electronic and thermal Energies= -935.690983 Sum of electronic and thermal Enthalpies= -935.690039 Sum of electronic and thermal Free Energies= -935.753750 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 175.114 66.521 134.091 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.702 Rotational 0.889 2.981 34.557 Vibrational 173.336 60.560 56.832 Vibration 1 0.593 1.985 6.107 Vibration 2 0.595 1.980 5.122 Vibration 3 0.597 1.973 4.412 Vibration 4 0.601 1.960 3.772 Vibration 5 0.604 1.949 3.441 Vibration 6 0.610 1.930 3.054 Vibration 7 0.612 1.923 2.940 Vibration 8 0.625 1.880 2.437 Vibration 9 0.629 1.869 2.342 Vibration 10 0.655 1.786 1.835 Vibration 11 0.657 1.779 1.804 Vibration 12 0.665 1.757 1.705 Vibration 13 0.676 1.723 1.578 Vibration 14 0.698 1.657 1.369 Vibration 15 0.706 1.636 1.311 Vibration 16 0.726 1.577 1.170 Vibration 17 0.767 1.468 0.959 Vibration 18 0.788 1.413 0.870 Vibration 19 0.796 1.394 0.843 Vibration 20 0.799 1.384 0.829 Vibration 21 0.817 1.342 0.770 Vibration 22 0.847 1.270 0.681 Vibration 23 0.880 1.195 0.599 Vibration 24 0.901 1.148 0.553 Vibration 25 0.932 1.084 0.493 Q Log10(Q) Ln(Q) Total Bot 0.324661D-99 -99.488569 -229.080896 Total V=0 0.115251D+22 21.061645 48.496230 Vib (Bot) 0.231185-114 -114.636040 -263.959238 Vib (Bot) 1 0.793988D+01 0.899814 2.071898 Vib (Bot) 2 0.482502D+01 0.683499 1.573814 Vib (Bot) 3 0.336296D+01 0.526722 1.212822 Vib (Bot) 4 0.242087D+01 0.383971 0.884127 Vib (Bot) 5 0.203819D+01 0.309245 0.712063 Vib (Bot) 6 0.166159D+01 0.220523 0.507772 Vib (Bot) 7 0.156307D+01 0.193978 0.446650 Vib (Bot) 8 0.118646D+01 0.074251 0.170970 Vib (Bot) 9 0.112468D+01 0.051030 0.117502 Vib (Bot) 10 0.833393D+00 -0.079150 -0.182250 Vib (Bot) 11 0.817585D+00 -0.087467 -0.201400 Vib (Bot) 12 0.767973D+00 -0.114654 -0.264001 Vib (Bot) 13 0.707105D+00 -0.150516 -0.346576 Vib (Bot) 14 0.613020D+00 -0.212525 -0.489357 Vib (Bot) 15 0.588019D+00 -0.230609 -0.530996 Vib (Bot) 16 0.528613D+00 -0.276862 -0.637499 Vib (Bot) 17 0.443983D+00 -0.352633 -0.811968 Vib (Bot) 18 0.409662D+00 -0.387575 -0.892424 Vib (Bot) 19 0.399037D+00 -0.398987 -0.918702 Vib (Bot) 20 0.393671D+00 -0.404867 -0.932240 Vib (Bot) 21 0.371163D+00 -0.430436 -0.991114 Vib (Bot) 22 0.337271D+00 -0.472021 -1.086869 Vib (Bot) 23 0.306305D+00 -0.513845 -1.183173 Vib (Bot) 24 0.288534D+00 -0.539803 -1.242943 Vib (Bot) 25 0.265772D+00 -0.575490 -1.325115 Vib (V=0) 0.820680D+06 5.914174 13.617889 Vib (V=0) 1 0.845561D+01 0.927145 2.134830 Vib (V=0) 2 0.535085D+01 0.728423 1.677256 Vib (V=0) 3 0.389993D+01 0.591056 1.360958 Vib (V=0) 4 0.297196D+01 0.473044 1.089223 Vib (V=0) 5 0.259863D+01 0.414744 0.954983 Vib (V=0) 6 0.223519D+01 0.349313 0.804324 Vib (V=0) 7 0.214109D+01 0.330635 0.761315 Vib (V=0) 8 0.178751D+01 0.252248 0.580822 Vib (V=0) 9 0.173082D+01 0.238251 0.548594 Vib (V=0) 10 0.147188D+01 0.167871 0.386538 Vib (V=0) 11 0.145836D+01 0.163864 0.377310 Vib (V=0) 12 0.141640D+01 0.151185 0.348116 Vib (V=0) 13 0.136602D+01 0.135458 0.311905 Vib (V=0) 14 0.129107D+01 0.110950 0.255472 Vib (V=0) 15 0.127186D+01 0.104439 0.240480 Vib (V=0) 16 0.122762D+01 0.089064 0.205078 Vib (V=0) 17 0.116867D+01 0.067692 0.155867 Vib (V=0) 18 0.114639D+01 0.059333 0.136620 Vib (V=0) 19 0.113971D+01 0.056795 0.130775 Vib (V=0) 20 0.113638D+01 0.055523 0.127846 Vib (V=0) 21 0.112271D+01 0.050266 0.115741 Vib (V=0) 22 0.110312D+01 0.042622 0.098141 Vib (V=0) 23 0.108636D+01 0.035975 0.082837 Vib (V=0) 24 0.107728D+01 0.032328 0.074439 Vib (V=0) 25 0.106625D+01 0.027858 0.064144 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.176412D+09 8.246528 18.988333 Rotational 0.796055D+07 6.900943 15.890008 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000509 0.000003458 -0.000001330 2 6 -0.000001066 0.000003604 -0.000001699 3 6 -0.000002441 0.000001988 -0.000000265 4 6 -0.000000899 -0.000000315 0.000000417 5 6 -0.000002390 -0.000001512 0.000001291 6 6 -0.000001621 -0.000003917 0.000002141 7 6 -0.000000380 -0.000005260 0.000002531 8 6 0.000000860 -0.000004116 0.000001713 9 6 0.000000298 -0.000001888 0.000000720 10 1 0.000001218 -0.000001341 0.000000117 11 1 0.000001887 -0.000005181 0.000001830 12 7 0.000000574 -0.000007677 0.000003154 13 8 0.000001457 -0.000008930 0.000003517 14 8 -0.000000574 -0.000008871 0.000004251 15 1 -0.000002379 -0.000004711 0.000002875 16 1 -0.000003291 -0.000000616 0.000001196 17 6 0.000001990 0.000003011 -0.000002037 18 6 0.000003298 0.000002426 -0.000001992 19 6 0.000001806 0.000001807 -0.000001308 20 6 -0.000000749 0.000002008 -0.000000618 21 6 -0.000001793 0.000002832 -0.000000603 22 1 -0.000003709 0.000002764 -0.000000170 23 1 -0.000001996 0.000001604 -0.000000110 24 8 0.000002962 0.000001198 -0.000001329 25 6 0.000001469 0.000000574 -0.000000697 26 1 0.000002762 0.000000133 -0.000000830 27 1 0.000000495 -0.000000920 0.000000249 28 1 0.000000161 0.000002081 -0.000000971 29 1 0.000005273 0.000002300 -0.000002508 30 1 0.000003592 0.000003469 -0.000002557 31 1 -0.000002997 0.000002695 -0.000000283 32 1 -0.000003286 0.000005022 -0.000001100 33 8 -0.000000018 0.000005421 -0.000002596 34 1 -0.000000005 0.000006860 -0.000002998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008930 RMS 0.000002830 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001548 RMS 0.000000285 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00137 0.00368 0.00386 0.00632 0.00767 Eigenvalues --- 0.00913 0.01097 0.01219 0.01302 0.01566 Eigenvalues --- 0.01723 0.01775 0.01810 0.01843 0.01938 Eigenvalues --- 0.02012 0.02046 0.02183 0.02294 0.02465 Eigenvalues --- 0.02599 0.02693 0.02711 0.02824 0.02848 Eigenvalues --- 0.03102 0.05049 0.06672 0.08265 0.08528 Eigenvalues --- 0.08568 0.10348 0.10718 0.10837 0.10904 Eigenvalues --- 0.11400 0.11634 0.11690 0.12307 0.12591 Eigenvalues --- 0.12757 0.12778 0.15665 0.16037 0.16447 Eigenvalues --- 0.17679 0.18062 0.18288 0.18490 0.18716 Eigenvalues --- 0.19210 0.19304 0.19410 0.20323 0.20763 Eigenvalues --- 0.20953 0.21985 0.25528 0.26096 0.26950 Eigenvalues --- 0.28024 0.29097 0.29790 0.29912 0.31877 Eigenvalues --- 0.32251 0.32550 0.32816 0.34045 0.34252 Eigenvalues --- 0.34596 0.35178 0.35196 0.35505 0.35662 Eigenvalues --- 0.35847 0.35862 0.36058 0.36246 0.36602 Eigenvalues --- 0.36917 0.37979 0.38741 0.40582 0.43927 Eigenvalues --- 0.44730 0.45649 0.45804 0.46135 0.46291 Eigenvalues --- 0.48401 0.51220 0.52167 0.54234 0.56606 Eigenvalues --- 0.57882 Eigenvectors required to have negative eigenvalues: D15 D19 D17 D16 D20 1 -0.35855 -0.32854 -0.32369 -0.31784 -0.28782 D18 D1 D4 D3 D2 1 -0.28297 0.27912 0.26868 0.24283 0.24055 Angle between quadratic step and forces= 94.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86860 -0.00000 0.00000 0.00000 0.00000 2.86860 R2 2.64140 -0.00000 0.00000 -0.00000 -0.00000 2.64140 R3 2.63046 -0.00000 0.00000 0.00000 0.00000 2.63046 R4 2.83935 0.00000 0.00000 -0.00000 -0.00000 2.83935 R5 2.07723 -0.00000 0.00000 -0.00000 -0.00000 2.07723 R6 2.74978 -0.00000 0.00000 0.00000 0.00000 2.74978 R7 2.58844 0.00000 0.00000 0.00000 0.00000 2.58844 R8 2.05503 0.00000 0.00000 -0.00000 -0.00000 2.05503 R9 2.75709 -0.00000 0.00000 -0.00000 -0.00000 2.75709 R10 2.75072 0.00000 0.00000 -0.00000 -0.00000 2.75072 R11 2.56162 -0.00000 0.00000 0.00000 0.00000 2.56162 R12 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R13 2.69949 -0.00000 0.00000 -0.00000 -0.00000 2.69949 R14 2.04286 0.00000 0.00000 -0.00000 -0.00000 2.04286 R15 2.69450 -0.00000 0.00000 -0.00000 -0.00000 2.69450 R16 2.58293 0.00000 0.00000 0.00000 0.00000 2.58293 R17 2.56884 0.00000 0.00000 0.00000 0.00000 2.56884 R18 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R19 2.03831 -0.00000 0.00000 0.00000 0.00000 2.03832 R20 2.41473 -0.00000 0.00000 -0.00000 -0.00000 2.41473 R21 2.41474 0.00000 0.00000 -0.00000 -0.00000 2.41474 R22 2.61981 -0.00000 0.00000 0.00000 0.00000 2.61982 R23 2.04603 -0.00000 0.00000 -0.00000 -0.00000 2.04603 R24 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R25 2.04750 -0.00000 0.00000 0.00000 0.00000 2.04750 R26 2.63678 0.00000 0.00000 0.00000 0.00000 2.63678 R27 2.58077 0.00000 0.00000 0.00000 0.00000 2.58077 R28 2.63393 0.00000 0.00000 -0.00000 -0.00000 2.63393 R29 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R30 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R31 2.69741 -0.00000 0.00000 -0.00000 -0.00000 2.69741 R32 2.05480 -0.00000 0.00000 0.00000 0.00000 2.05480 R33 2.06531 -0.00000 0.00000 0.00000 0.00000 2.06531 R34 2.06535 -0.00000 0.00000 0.00000 0.00000 2.06535 R35 1.82752 0.00000 0.00000 0.00000 0.00000 1.82752 A1 2.13158 -0.00000 0.00000 0.00000 0.00000 2.13159 A2 2.09340 0.00000 0.00000 -0.00000 -0.00000 2.09340 A3 2.05808 0.00000 0.00000 -0.00000 -0.00000 2.05808 A4 2.07996 0.00000 0.00000 -0.00000 -0.00000 2.07995 A5 1.85768 0.00000 0.00000 0.00000 0.00000 1.85768 A6 1.94219 -0.00000 0.00000 0.00000 0.00000 1.94220 A7 1.85293 -0.00000 0.00000 -0.00000 -0.00000 1.85293 A8 1.85579 -0.00000 0.00000 0.00001 0.00001 1.85579 A9 1.86302 -0.00000 0.00000 -0.00000 -0.00000 1.86301 A10 2.33137 0.00000 0.00000 -0.00000 -0.00000 2.33136 A11 1.93753 -0.00000 0.00000 0.00001 0.00001 1.93754 A12 2.01427 -0.00000 0.00000 -0.00000 -0.00000 2.01427 A13 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 A14 2.22401 0.00000 0.00000 0.00000 0.00000 2.22401 A15 1.99640 -0.00000 0.00000 0.00000 0.00000 1.99640 A16 2.15037 0.00000 0.00000 0.00000 0.00000 2.15037 A17 2.05223 -0.00000 0.00000 0.00000 0.00000 2.05223 A18 2.08059 -0.00000 0.00000 -0.00000 -0.00000 2.08059 A19 2.10594 0.00000 0.00000 -0.00000 -0.00000 2.10594 A20 2.10521 -0.00000 0.00000 0.00000 0.00000 2.10521 A21 2.07204 0.00000 0.00000 0.00000 0.00000 2.07204 A22 2.05785 -0.00000 0.00000 0.00000 0.00000 2.05785 A23 2.11264 0.00000 0.00000 -0.00000 -0.00000 2.11264 A24 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A25 2.12250 0.00000 0.00000 -0.00000 -0.00000 2.12250 A26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 A27 2.09626 0.00000 0.00000 0.00000 0.00000 2.09626 A28 2.13332 -0.00000 0.00000 -0.00000 -0.00000 2.13332 A29 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A30 2.06766 -0.00000 0.00000 0.00000 0.00000 2.06766 A31 2.09998 -0.00000 0.00000 0.00000 0.00000 2.09998 A32 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A33 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A34 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A35 2.08496 -0.00000 0.00000 -0.00000 -0.00000 2.08496 A36 2.08410 -0.00000 0.00000 0.00000 0.00000 2.08410 A37 2.09946 -0.00000 0.00000 0.00000 0.00000 2.09946 A38 2.10866 0.00000 0.00000 -0.00000 -0.00000 2.10866 A39 2.07507 0.00000 0.00000 0.00000 0.00000 2.07507 A40 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A41 2.02581 -0.00000 0.00000 0.00000 0.00000 2.02581 A42 2.17396 0.00000 0.00000 -0.00000 -0.00000 2.17396 A43 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 A44 2.11475 -0.00000 0.00000 -0.00000 -0.00000 2.11475 A45 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A46 2.12594 -0.00000 0.00000 0.00000 0.00000 2.12594 A47 2.08691 0.00000 0.00000 -0.00000 -0.00000 2.08691 A48 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A49 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 A50 1.84749 -0.00000 0.00000 -0.00000 -0.00000 1.84749 A51 1.94038 0.00000 0.00000 0.00000 0.00000 1.94038 A52 1.94065 -0.00000 0.00000 0.00000 0.00000 1.94065 A53 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A54 1.91043 0.00000 0.00000 -0.00000 -0.00000 1.91043 A55 1.91290 0.00000 0.00000 -0.00000 -0.00000 1.91290 A56 1.87991 0.00000 0.00000 0.00000 0.00000 1.87991 D1 -1.66743 0.00000 0.00000 -0.00014 -0.00014 -1.66757 D2 2.52466 -0.00000 0.00000 -0.00014 -0.00014 2.52453 D3 0.50135 -0.00000 0.00000 -0.00013 -0.00013 0.50121 D4 1.49156 0.00000 0.00000 -0.00014 -0.00014 1.49143 D5 -0.59953 -0.00000 0.00000 -0.00013 -0.00013 -0.59966 D6 -2.62284 0.00000 0.00000 -0.00013 -0.00013 -2.62297 D7 3.13810 0.00000 0.00000 0.00001 0.00001 3.13810 D8 0.00110 0.00000 0.00000 0.00001 0.00001 0.00110 D9 -0.02056 -0.00000 0.00000 0.00000 0.00000 -0.02056 D10 3.12562 0.00000 0.00000 0.00000 0.00000 3.12563 D11 -3.13286 -0.00000 0.00000 -0.00001 -0.00001 -3.13287 D12 0.00343 -0.00000 0.00000 -0.00001 -0.00001 0.00342 D13 0.02541 0.00000 0.00000 -0.00000 -0.00000 0.02540 D14 -3.12148 0.00000 0.00000 -0.00000 -0.00000 -3.12149 D15 0.17311 -0.00000 0.00000 0.00017 0.00017 0.17328 D16 -2.96284 -0.00000 0.00000 0.00012 0.00012 -2.96272 D17 2.26662 0.00000 0.00000 0.00016 0.00016 2.26678 D18 -0.86934 -0.00000 0.00000 0.00012 0.00012 -0.86922 D19 -2.03702 -0.00000 0.00000 0.00016 0.00016 -2.03686 D20 1.11021 -0.00000 0.00000 0.00011 0.00011 1.11033 D21 1.09055 -0.00000 0.00000 0.00004 0.00004 1.09060 D22 -2.90208 0.00000 0.00000 0.00005 0.00005 -2.90204 D23 -0.92948 -0.00000 0.00000 0.00004 0.00004 -0.92943 D24 -3.12774 -0.00000 0.00000 -0.00005 -0.00005 -3.12779 D25 0.00900 -0.00000 0.00000 -0.00004 -0.00004 0.00896 D26 0.00803 -0.00000 0.00000 -0.00000 -0.00000 0.00803 D27 -3.13841 -0.00000 0.00000 0.00000 0.00000 -3.13841 D28 3.13856 0.00000 0.00000 0.00001 0.00001 3.13857 D29 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D30 0.00120 0.00000 0.00000 0.00001 0.00001 0.00120 D31 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D32 -3.13833 -0.00000 0.00000 -0.00001 -0.00001 -3.13834 D33 0.00656 -0.00000 0.00000 -0.00002 -0.00002 0.00654 D34 -0.00143 -0.00000 0.00000 -0.00001 -0.00001 -0.00144 D35 -3.13972 -0.00000 0.00000 -0.00001 -0.00001 -3.13974 D36 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 D37 3.13971 -0.00000 0.00000 -0.00001 -0.00001 3.13971 D38 3.14120 0.00000 0.00000 0.00001 0.00001 3.14121 D39 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D40 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D41 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D42 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14027 D43 0.00259 0.00000 0.00000 0.00001 0.00001 0.00261 D44 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D45 3.14092 0.00000 0.00000 0.00001 0.00001 3.14093 D46 3.14008 -0.00000 0.00000 -0.00001 -0.00001 3.14008 D47 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D48 -3.13457 -0.00000 0.00000 0.00002 0.00002 -3.13455 D49 0.00782 0.00000 0.00000 0.00002 0.00002 0.00784 D50 0.00834 0.00000 0.00000 0.00003 0.00003 0.00837 D51 -3.13245 0.00000 0.00000 0.00003 0.00003 -3.13242 D52 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00102 D53 3.13933 0.00000 0.00000 0.00001 0.00001 3.13934 D54 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D55 -0.00182 0.00000 0.00000 0.00001 0.00001 -0.00181 D56 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D57 -3.13967 0.00000 0.00000 -0.00000 -0.00000 -3.13967 D58 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D59 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D60 0.00973 -0.00000 0.00000 -0.00000 -0.00000 0.00973 D61 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D62 -3.13044 -0.00000 0.00000 -0.00000 -0.00000 -3.13045 D63 0.00227 -0.00000 0.00000 -0.00000 -0.00000 0.00227 D64 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D65 3.12626 -0.00000 0.00000 0.00000 0.00000 3.12626 D66 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 D67 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D68 3.13879 0.00000 0.00000 0.00001 0.00001 3.13880 D69 -0.01219 0.00000 0.00000 0.00001 0.00001 -0.01219 D70 -0.01285 -0.00000 0.00000 0.00000 0.00000 -0.01284 D71 3.13400 -0.00000 0.00000 0.00000 0.00000 3.13400 D72 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D73 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D74 -3.13339 -0.00000 0.00000 -0.00001 -0.00001 -3.13340 D75 -1.05992 -0.00000 0.00000 -0.00001 -0.00001 -1.05993 D76 1.07660 0.00000 0.00000 -0.00001 -0.00001 1.07660 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000416 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy= 6.624517D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.518 -DE/DX = 0.0 ! ! R2 R(1,17) 1.3978 -DE/DX = 0.0 ! ! R3 R(1,21) 1.392 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5025 -DE/DX = 0.0 ! ! R5 R(2,32) 1.0992 -DE/DX = 0.0 ! ! R6 R(2,33) 1.4551 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3697 -DE/DX = 0.0 ! ! R8 R(3,31) 1.0875 -DE/DX = 0.0 ! ! R9 R(4,5) 1.459 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4556 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3556 -DE/DX = 0.0 ! ! R12 R(5,16) 1.0849 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4285 -DE/DX = 0.0 ! ! R14 R(6,15) 1.081 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4259 -DE/DX = 0.0 ! ! R16 R(7,12) 1.3668 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3594 -DE/DX = 0.0 ! ! R18 R(8,11) 1.0814 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0786 -DE/DX = 0.0 ! ! R20 R(12,13) 1.2778 -DE/DX = 0.0 ! ! R21 R(12,14) 1.2778 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3863 -DE/DX = 0.0 ! ! R23 R(17,30) 1.0827 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3981 -DE/DX = 0.0 ! ! R25 R(18,29) 1.0835 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3953 -DE/DX = 0.0 ! ! R27 R(19,24) 1.3657 -DE/DX = 0.0 ! ! R28 R(20,21) 1.3938 -DE/DX = 0.0 ! ! R29 R(20,23) 1.0808 -DE/DX = 0.0 ! ! R30 R(21,22) 1.0851 -DE/DX = 0.0 ! ! R31 R(24,25) 1.4274 -DE/DX = 0.0 ! ! R32 R(25,26) 1.0874 -DE/DX = 0.0 ! ! R33 R(25,27) 1.0929 -DE/DX = 0.0 ! ! R34 R(25,28) 1.0929 -DE/DX = 0.0 ! ! R35 R(33,34) 0.9671 -DE/DX = 0.0 ! ! A1 A(2,1,17) 122.1306 -DE/DX = 0.0 ! ! A2 A(2,1,21) 119.943 -DE/DX = 0.0 ! ! A3 A(17,1,21) 117.9192 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.1728 -DE/DX = 0.0 ! ! A5 A(1,2,32) 106.4372 -DE/DX = 0.0 ! ! A6 A(1,2,33) 111.2795 -DE/DX = 0.0 ! ! A7 A(3,2,32) 106.1651 -DE/DX = 0.0 ! ! A8 A(3,2,33) 106.3288 -DE/DX = 0.0 ! ! A9 A(32,2,33) 106.743 -DE/DX = 0.0 ! ! A10 A(2,3,4) 133.5775 -DE/DX = 0.0 ! ! A11 A(2,3,31) 111.0123 -DE/DX = 0.0 ! ! A12 A(4,3,31) 115.4094 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.188 -DE/DX = 0.0 ! ! A14 A(3,4,9) 127.4263 -DE/DX = 0.0 ! ! A15 A(5,4,9) 114.3852 -DE/DX = 0.0 ! ! A16 A(4,5,6) 123.207 -DE/DX = 0.0 ! ! A17 A(4,5,16) 117.5842 -DE/DX = 0.0 ! ! A18 A(6,5,16) 119.2088 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.6612 -DE/DX = 0.0 ! ! A20 A(5,6,15) 120.6197 -DE/DX = 0.0 ! ! A21 A(7,6,15) 118.719 -DE/DX = 0.0 ! ! A22 A(6,7,8) 117.9062 -DE/DX = 0.0 ! ! A23 A(6,7,12) 121.0456 -DE/DX = 0.0 ! ! A24 A(8,7,12) 121.0482 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.6104 -DE/DX = 0.0 ! ! A26 A(7,8,11) 118.2827 -DE/DX = 0.0 ! ! A27 A(9,8,11) 120.107 -DE/DX = 0.0 ! ! A28 A(4,9,8) 122.23 -DE/DX = 0.0 ! ! A29 A(4,9,10) 119.3013 -DE/DX = 0.0 ! ! A30 A(8,9,10) 118.4685 -DE/DX = 0.0 ! ! A31 A(7,12,13) 120.3202 -DE/DX = 0.0 ! ! A32 A(7,12,14) 120.1621 -DE/DX = 0.0 ! ! A33 A(13,12,14) 119.5177 -DE/DX = 0.0 ! ! A34 A(1,17,18) 121.1299 -DE/DX = 0.0 ! ! A35 A(1,17,30) 119.4593 -DE/DX = 0.0 ! ! A36 A(18,17,30) 119.4103 -DE/DX = 0.0 ! ! A37 A(17,18,19) 120.29 -DE/DX = 0.0 ! ! A38 A(17,18,29) 120.8173 -DE/DX = 0.0 ! ! A39 A(19,18,29) 118.8927 -DE/DX = 0.0 ! ! A40 A(18,19,20) 119.3687 -DE/DX = 0.0 ! ! A41 A(18,19,24) 116.0702 -DE/DX = 0.0 ! ! A42 A(20,19,24) 124.5589 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.4696 -DE/DX = 0.0 ! ! A44 A(19,20,23) 121.1661 -DE/DX = 0.0 ! ! A45 A(21,20,23) 119.3617 -DE/DX = 0.0 ! ! A46 A(1,21,20) 121.8071 -DE/DX = 0.0 ! ! A47 A(1,21,22) 119.5713 -DE/DX = 0.0 ! ! A48 A(20,21,22) 118.6208 -DE/DX = 0.0 ! ! A49 A(19,24,25) 118.2688 -DE/DX = 0.0 ! ! A50 A(24,25,26) 105.8531 -DE/DX = 0.0 ! ! A51 A(24,25,27) 111.1754 -DE/DX = 0.0 ! ! A52 A(24,25,28) 111.191 -DE/DX = 0.0 ! ! A53 A(26,25,27) 109.4799 -DE/DX = 0.0 ! ! A54 A(26,25,28) 109.4596 -DE/DX = 0.0 ! ! A55 A(27,25,28) 109.6008 -DE/DX = 0.0 ! ! A56 A(2,33,34) 107.7108 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -95.5368 -DE/DX = 0.0 ! ! D2 D(17,1,2,32) 144.6526 -DE/DX = 0.0 ! ! D3 D(17,1,2,33) 28.7252 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) 85.4603 -DE/DX = 0.0 ! ! D5 D(21,1,2,32) -34.3503 -DE/DX = 0.0 ! ! D6 D(21,1,2,33) -150.2777 -DE/DX = 0.0 ! ! D7 D(2,1,17,18) 179.7997 -DE/DX = 0.0 ! ! D8 D(2,1,17,30) 0.0627 -DE/DX = 0.0 ! ! D9 D(21,1,17,18) -1.1781 -DE/DX = 0.0 ! ! D10 D(21,1,17,30) 179.0849 -DE/DX = 0.0 ! ! D11 D(2,1,21,20) -179.4998 -DE/DX = 0.0 ! ! D12 D(2,1,21,22) 0.1965 -DE/DX = 0.0 ! ! D13 D(17,1,21,20) 1.4558 -DE/DX = 0.0 ! ! D14 D(17,1,21,22) -178.8479 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 9.9187 -DE/DX = 0.0 ! ! D16 D(1,2,3,31) -169.7584 -DE/DX = 0.0 ! ! D17 D(32,2,3,4) 129.8678 -DE/DX = 0.0 ! ! D18 D(32,2,3,31) -49.8093 -DE/DX = 0.0 ! ! D19 D(33,2,3,4) -116.7124 -DE/DX = 0.0 ! ! D20 D(33,2,3,31) 63.6105 -DE/DX = 0.0 ! ! D21 D(1,2,33,34) 62.4841 -DE/DX = 0.0 ! ! D22 D(3,2,33,34) -166.2771 -DE/DX = 0.0 ! ! D23 D(32,2,33,34) -53.2551 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -179.2061 -DE/DX = 0.0 ! ! D25 D(2,3,4,9) 0.5159 -DE/DX = 0.0 ! ! D26 D(31,3,4,5) 0.4602 -DE/DX = 0.0 ! ! D27 D(31,3,4,9) -179.8178 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 179.8261 -DE/DX = 0.0 ! ! D29 D(3,4,5,16) -0.1812 -DE/DX = 0.0 ! ! D30 D(9,4,5,6) 0.0685 -DE/DX = 0.0 ! ! D31 D(9,4,5,16) -179.9389 -DE/DX = 0.0 ! ! D32 D(3,4,9,8) -179.813 -DE/DX = 0.0 ! ! D33 D(3,4,9,10) 0.376 -DE/DX = 0.0 ! ! D34 D(5,4,9,8) -0.082 -DE/DX = 0.0 ! ! D35 D(5,4,9,10) -179.893 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) -0.0299 -DE/DX = 0.0 ! ! D37 D(4,5,6,15) 179.8924 -DE/DX = 0.0 ! ! D38 D(16,5,6,7) 179.9776 -DE/DX = 0.0 ! ! D39 D(16,5,6,15) -0.1001 -DE/DX = 0.0 ! ! D40 D(5,6,7,8) -0.001 -DE/DX = 0.0 ! ! D41 D(5,6,7,12) -179.9277 -DE/DX = 0.0 ! ! D42 D(15,6,7,8) -179.9247 -DE/DX = 0.0 ! ! D43 D(15,6,7,12) 0.1486 -DE/DX = 0.0 ! ! D44 D(6,7,8,9) -0.0131 -DE/DX = 0.0 ! ! D45 D(6,7,8,11) 179.9617 -DE/DX = 0.0 ! ! D46 D(12,7,8,9) 179.9136 -DE/DX = 0.0 ! ! D47 D(12,7,8,11) -0.1116 -DE/DX = 0.0 ! ! D48 D(6,7,12,13) -179.5977 -DE/DX = 0.0 ! ! D49 D(6,7,12,14) 0.4481 -DE/DX = 0.0 ! ! D50 D(8,7,12,13) 0.4779 -DE/DX = 0.0 ! ! D51 D(8,7,12,14) -179.4762 -DE/DX = 0.0 ! ! D52 D(7,8,9,4) 0.0579 -DE/DX = 0.0 ! ! D53 D(7,8,9,10) 179.8704 -DE/DX = 0.0 ! ! D54 D(11,8,9,4) -179.9165 -DE/DX = 0.0 ! ! D55 D(11,8,9,10) -0.104 -DE/DX = 0.0 ! ! D56 D(1,17,18,19) 0.1929 -DE/DX = 0.0 ! ! D57 D(1,17,18,29) -179.8901 -DE/DX = 0.0 ! ! D58 D(30,17,18,19) 179.93 -DE/DX = 0.0 ! ! D59 D(30,17,18,29) -0.1529 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) 0.5574 -DE/DX = 0.0 ! ! D61 D(17,18,19,24) -179.951 -DE/DX = 0.0 ! ! D62 D(29,18,19,20) -179.3612 -DE/DX = 0.0 ! ! D63 D(29,18,19,24) 0.1303 -DE/DX = 0.0 ! ! D64 D(18,19,20,21) -0.2923 -DE/DX = 0.0 ! ! D65 D(18,19,20,23) 179.1212 -DE/DX = 0.0 ! ! D66 D(24,19,20,21) -179.7378 -DE/DX = 0.0 ! ! D67 D(24,19,20,23) -0.3242 -DE/DX = 0.0 ! ! D68 D(18,19,24,25) 179.8394 -DE/DX = 0.0 ! ! D69 D(20,19,24,25) -0.6986 -DE/DX = 0.0 ! ! D70 D(19,20,21,1) -0.736 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 179.5648 -DE/DX = 0.0 ! ! D72 D(23,20,21,1) 179.8397 -DE/DX = 0.0 ! ! D73 D(23,20,21,22) 0.1406 -DE/DX = 0.0 ! ! D74 D(19,24,25,26) -179.53 -DE/DX = 0.0 ! ! D75 D(19,24,25,27) -60.7291 -DE/DX = 0.0 ! ! D76 D(19,24,25,28) 61.6849 -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 0.856820D+01 0.217782D+02 0.726442D+02 x -0.779562D+01 -0.198145D+02 -0.660940D+02 y -0.225840D+01 -0.574028D+01 -0.191475D+02 z -0.274627D+01 -0.698031D+01 -0.232838D+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 0.387673D+03 0.574472D+02 0.639186D+02 aniso 0.334682D+03 0.495947D+02 0.551816D+02 xx 0.591861D+03 0.877047D+02 0.975847D+02 yx 0.396918D+02 0.588172D+01 0.654429D+01 yy 0.234816D+03 0.347962D+02 0.387159D+02 zx -0.430744D+02 -0.638297D+01 -0.710201D+01 zy -0.774827D+01 -0.114817D+01 -0.127752D+01 zz 0.336342D+03 0.498407D+02 0.554553D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00411784 0.00715987 0.00386411 6 -2.61172928 0.77117099 -0.91566032 6 -2.95199349 1.54355207 -3.62667071 6 -1.42819562 1.43915372 -5.71644296 6 -2.41259809 2.42291685 -8.09651117 6 -1.06948408 2.42144419 -10.27778258 6 1.44060147 1.43061058 -10.34821085 6 2.47443042 0.45121921 -8.06077917 6 1.13387158 0.44978667 -5.86947033 1 2.00811854 -0.31856334 -4.19613316 1 4.37332844 -0.30283503 -8.10127529 7 2.80921697 1.42426414 -12.53873242 8 5.04719144 0.51814081 -12.57525350 8 1.85809454 2.32737523 -14.56622927 1 -1.87867064 3.16823113 -11.99848199 1 -4.31500990 3.18707810 -8.09352284 6 0.76692399 -2.51727424 0.10242677 6 3.16110038 -3.17038540 0.94194265 6 4.85738786 -1.29954665 1.71820289 6 4.10975802 1.22836650 1.66067328 6 1.69101937 1.84549290 0.82016620 1 1.13212309 3.81824114 0.79896385 1 5.36717089 2.71672842 2.27333027 8 7.17034594 -2.12441955 2.51204134 6 8.97400012 -0.28792091 3.31833978 1 10.65558011 -1.34557630 3.84356699 1 9.43494040 1.02515759 1.79227370 1 8.28516379 0.76649905 4.95521512 1 3.74998380 -5.13015007 1.01125700 1 -0.52436109 -3.98784705 -0.49443403 1 -4.81408358 2.35718992 -3.93290223 1 -3.18188936 2.40870714 0.22813387 8 -4.45819360 -1.20980590 -0.43859999 1 -4.56332470 -1.44791102 1.37028514 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.856820D+01 0.217782D+02 0.726442D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.856820D+01 0.217782D+02 0.726442D+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 0.387673D+03 0.574472D+02 0.639186D+02 aniso 0.334682D+03 0.495947D+02 0.551816D+02 xx 0.389875D+03 0.577735D+02 0.642817D+02 yx -0.189201D+02 -0.280367D+01 -0.311950D+01 yy 0.239733D+03 0.355248D+02 0.395266D+02 zx -0.121764D+03 -0.180436D+02 -0.200762D+02 zy -0.242361D+02 -0.359142D+01 -0.399600D+01 zz 0.533411D+03 0.790434D+02 0.879476D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-311+G(2d,p)\C15H14N1O4(1-)\ESSELMAN \03-Apr-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-311+G(2d,p) Freq\\C15H14O4N(-1) (E) to (Z) intermediate E1cB (H2O) TS1\\-1,1\C,-0.0019854248,-0.0037327397,0.0023258485\C,-0.000723791,-0 .0079092748,1.5203182167\C,1.311566514,0.0156998154,2.2516915712\C,2.6 085565688,0.2130813721,1.8579272151\C,3.654638638,0.1464595481,2.87278 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SIGN SEEN IN A RESTAURANT- WE RESERVE THE RIGHT TO SERVE REFUSE TO ANYONE. Job cpu time: 0 days 9 hours 50 minutes 49.8 seconds. Elapsed time: 0 days 0 hours 37 minutes 6.2 seconds. File lengths (MBytes): RWF= 1267 Int= 0 D2E= 0 Chk= 48 Scr= 1 Normal termination of Gaussian 16 at Thu Apr 3 14:33:24 2025.