Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/128792/Gau-186303.inp" -scrdir="/scratch/webmo-1704971/128792/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 186304. 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). 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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 8-Apr-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE Q ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=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; ----------------------------------------------- C14H11O3N exo transition state (B3LYP/6-31G(d)) ----------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 N 1 B2 2 A1 C 3 B3 1 A2 2 D1 0 O 4 B4 3 A3 1 D2 0 C 4 B5 5 A4 3 D3 0 H 6 B6 4 A5 5 D4 0 C 1 B7 2 A6 3 D5 0 H 8 B8 1 A7 2 D6 0 C 3 B9 1 A8 2 D7 0 C 10 B10 3 A9 1 D8 0 C 11 B11 10 A10 3 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 10 B14 3 A13 1 D12 0 H 15 B15 10 A14 3 D13 0 H 14 B16 15 A15 10 D14 0 H 13 B17 12 A16 11 D15 0 H 12 B18 11 A17 10 D16 0 H 11 B19 10 A18 3 D17 0 C 1 B20 2 A19 3 D18 0 H 21 B21 1 A20 2 D19 0 C 21 B22 22 A21 1 D20 0 H 23 B23 21 A22 22 D21 0 O 23 B24 21 A23 22 D22 0 C 25 B25 23 A24 21 D23 0 C 21 B26 22 A25 23 D24 0 H 27 B27 21 A26 22 D25 0 H 26 B28 27 A27 21 D26 0 Variables: B1 1.21524 B2 1.41541 B3 1.41478 B4 1.2149 B5 1.49443 B6 1.08216 B7 1.49236 B8 1.08205 B9 1.42639 B10 1.40011 B11 1.39441 B12 1.3954 B13 1.39582 B14 1.40024 B15 1.08281 B16 1.08664 B17 1.08655 B18 1.08664 B19 1.08242 B20 4.26017 B21 1.08189 B22 1.423 B23 1.08217 B24 1.37099 B25 1.36957 B26 1.37641 B27 1.0819 B28 1.08207 A1 125.58938 A2 110.4213 A3 125.53138 A4 127.63192 A5 117.8778 A6 127.59019 A7 117.9521 A8 124.87903 A9 120.01393 A10 119.61874 A11 120.57464 A12 119.51677 A13 119.91399 A14 119.85625 A15 119.30795 A16 120.24999 A17 119.25822 A18 119.83268 A19 133.05931 A20 142.95937 A21 125.46783 A22 128.85853 A23 108.20511 A24 103.68528 A25 128.10856 A26 128.1161 A27 129.01043 D1 175.83514 D2 -176.25285 D3 178.96401 D4 28.94332 D5 -179.14726 D6 -27.61125 D7 -5.15055 D8 40.42141 D9 -179.64732 D10 -0.72803 D11 0.35365 D12 -139.62872 D13 -0.45286 D14 179.64279 D15 -179.60101 D16 179.63118 D17 -0.58199 D18 -139.75484 D19 -130.57905 D20 73.34077 D21 23.17526 D22 170.57198 D23 27.70943 D24 -170.18034 D25 -0.00698 D26 165.19483 Add virtual bond connecting atoms C23 and C6 Dist= 4.03D+00. Add virtual bond connecting atoms C26 and C8 Dist= 4.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2152 estimate D2E/DX2 ! ! R2 R(1,3) 1.4154 estimate D2E/DX2 ! ! R3 R(1,8) 1.4924 estimate D2E/DX2 ! ! R4 R(3,4) 1.4148 estimate D2E/DX2 ! ! R5 R(3,10) 1.4264 estimate D2E/DX2 ! ! R6 R(4,5) 1.2149 estimate D2E/DX2 ! ! R7 R(4,6) 1.4944 estimate D2E/DX2 ! ! R8 R(6,7) 1.0822 estimate D2E/DX2 ! ! R9 R(6,8) 1.4086 estimate D2E/DX2 ! ! R10 R(6,23) 2.1319 estimate D2E/DX2 ! ! R11 R(8,9) 1.0821 estimate D2E/DX2 ! ! R12 R(8,26) 2.1465 estimate D2E/DX2 ! ! R13 R(10,11) 1.4001 estimate D2E/DX2 ! ! R14 R(10,15) 1.4002 estimate D2E/DX2 ! ! R15 R(11,12) 1.3944 estimate D2E/DX2 ! ! R16 R(11,20) 1.0824 estimate D2E/DX2 ! ! R17 R(12,13) 1.3954 estimate D2E/DX2 ! ! R18 R(12,19) 1.0866 estimate D2E/DX2 ! ! R19 R(13,14) 1.3958 estimate D2E/DX2 ! ! R20 R(13,18) 1.0865 estimate D2E/DX2 ! ! R21 R(14,15) 1.3937 estimate D2E/DX2 ! ! R22 R(14,17) 1.0866 estimate D2E/DX2 ! ! R23 R(15,16) 1.0828 estimate D2E/DX2 ! ! R24 R(21,22) 1.0819 estimate D2E/DX2 ! ! R25 R(21,23) 1.423 estimate D2E/DX2 ! ! R26 R(21,27) 1.3764 estimate D2E/DX2 ! ! R27 R(23,24) 1.0822 estimate D2E/DX2 ! ! R28 R(23,25) 1.371 estimate D2E/DX2 ! ! R29 R(25,26) 1.3696 estimate D2E/DX2 ! ! R30 R(26,27) 1.4227 estimate D2E/DX2 ! ! R31 R(26,29) 1.0821 estimate D2E/DX2 ! ! R32 R(27,28) 1.0819 estimate D2E/DX2 ! ! A1 A(2,1,3) 125.5894 estimate D2E/DX2 ! ! A2 A(2,1,8) 127.5902 estimate D2E/DX2 ! ! A3 A(3,1,8) 106.8162 estimate D2E/DX2 ! ! A4 A(1,3,4) 110.4213 estimate D2E/DX2 ! ! A5 A(1,3,10) 124.879 estimate D2E/DX2 ! ! A6 A(4,3,10) 124.6917 estimate D2E/DX2 ! ! A7 A(3,4,5) 125.5314 estimate D2E/DX2 ! ! A8 A(3,4,6) 106.8304 estimate D2E/DX2 ! ! A9 A(5,4,6) 127.6319 estimate D2E/DX2 ! ! A10 A(4,6,7) 117.8778 estimate D2E/DX2 ! ! A11 A(4,6,8) 107.786 estimate D2E/DX2 ! ! A12 A(4,6,23) 98.9414 estimate D2E/DX2 ! ! A13 A(7,6,8) 125.5999 estimate D2E/DX2 ! ! A14 A(7,6,23) 100.203 estimate D2E/DX2 ! ! A15 A(8,6,23) 100.2947 estimate D2E/DX2 ! ! A16 A(1,8,6) 107.9197 estimate D2E/DX2 ! ! A17 A(1,8,9) 117.9521 estimate D2E/DX2 ! ! A18 A(1,8,26) 98.9025 estimate D2E/DX2 ! ! A19 A(6,8,9) 125.6631 estimate D2E/DX2 ! ! A20 A(6,8,26) 99.7944 estimate D2E/DX2 ! ! A21 A(9,8,26) 100.2633 estimate D2E/DX2 ! ! A22 A(3,10,11) 120.0139 estimate D2E/DX2 ! ! A23 A(3,10,15) 119.914 estimate D2E/DX2 ! ! A24 A(11,10,15) 120.0721 estimate D2E/DX2 ! ! A25 A(10,11,12) 119.6187 estimate D2E/DX2 ! ! A26 A(10,11,20) 119.8327 estimate D2E/DX2 ! ! A27 A(12,11,20) 120.5419 estimate D2E/DX2 ! ! A28 A(11,12,13) 120.5746 estimate D2E/DX2 ! ! A29 A(11,12,19) 119.2582 estimate D2E/DX2 ! ! A30 A(13,12,19) 120.1662 estimate D2E/DX2 ! ! A31 A(12,13,14) 119.5168 estimate D2E/DX2 ! ! A32 A(12,13,18) 120.25 estimate D2E/DX2 ! ! A33 A(14,13,18) 120.2332 estimate D2E/DX2 ! ! A34 A(13,14,15) 120.5094 estimate D2E/DX2 ! ! A35 A(13,14,17) 120.1819 estimate D2E/DX2 ! ! A36 A(15,14,17) 119.308 estimate D2E/DX2 ! ! A37 A(10,15,14) 119.7028 estimate D2E/DX2 ! ! A38 A(10,15,16) 119.8562 estimate D2E/DX2 ! ! A39 A(14,15,16) 120.4361 estimate D2E/DX2 ! ! A40 A(22,21,23) 125.4678 estimate D2E/DX2 ! ! A41 A(22,21,27) 128.1086 estimate D2E/DX2 ! ! A42 A(23,21,27) 105.8636 estimate D2E/DX2 ! ! A43 A(6,23,21) 98.4821 estimate D2E/DX2 ! ! A44 A(6,23,24) 105.6442 estimate D2E/DX2 ! ! A45 A(6,23,25) 91.6308 estimate D2E/DX2 ! ! A46 A(21,23,24) 128.8585 estimate D2E/DX2 ! ! A47 A(21,23,25) 108.2051 estimate D2E/DX2 ! ! A48 A(24,23,25) 115.2864 estimate D2E/DX2 ! ! A49 A(23,25,26) 103.6853 estimate D2E/DX2 ! ! A50 A(8,26,25) 91.5378 estimate D2E/DX2 ! ! A51 A(8,26,27) 97.8875 estimate D2E/DX2 ! ! A52 A(8,26,29) 105.8293 estimate D2E/DX2 ! ! A53 A(25,26,27) 108.2676 estimate D2E/DX2 ! ! A54 A(25,26,29) 115.3366 estimate D2E/DX2 ! ! A55 A(27,26,29) 129.0104 estimate D2E/DX2 ! ! A56 A(21,27,26) 105.892 estimate D2E/DX2 ! ! A57 A(21,27,28) 128.1161 estimate D2E/DX2 ! ! A58 A(26,27,28) 125.449 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 175.8351 estimate D2E/DX2 ! ! D2 D(2,1,3,10) -5.1505 estimate D2E/DX2 ! ! D3 D(8,1,3,4) -4.8707 estimate D2E/DX2 ! ! D4 D(8,1,3,10) 174.1436 estimate D2E/DX2 ! ! D5 D(2,1,8,6) -177.5235 estimate D2E/DX2 ! ! D6 D(2,1,8,9) -27.6113 estimate D2E/DX2 ! ! D7 D(2,1,8,26) 79.084 estimate D2E/DX2 ! ! D8 D(3,1,8,6) 3.2009 estimate D2E/DX2 ! ! D9 D(3,1,8,9) 153.1132 estimate D2E/DX2 ! ! D10 D(3,1,8,26) -100.1915 estimate D2E/DX2 ! ! D11 D(1,3,4,5) -176.2529 estimate D2E/DX2 ! ! D12 D(1,3,4,6) 4.6043 estimate D2E/DX2 ! ! D13 D(10,3,4,5) 4.7306 estimate D2E/DX2 ! ! D14 D(10,3,4,6) -174.4122 estimate D2E/DX2 ! ! D15 D(1,3,10,11) 40.4214 estimate D2E/DX2 ! ! D16 D(1,3,10,15) -139.6287 estimate D2E/DX2 ! ! D17 D(4,3,10,11) -140.7021 estimate D2E/DX2 ! ! D18 D(4,3,10,15) 39.2478 estimate D2E/DX2 ! ! D19 D(3,4,6,7) -151.9375 estimate D2E/DX2 ! ! D20 D(3,4,6,8) -2.4751 estimate D2E/DX2 ! ! D21 D(3,4,6,23) 101.4388 estimate D2E/DX2 ! ! D22 D(5,4,6,7) 28.9433 estimate D2E/DX2 ! ! D23 D(5,4,6,8) 178.4057 estimate D2E/DX2 ! ! D24 D(5,4,6,23) -77.6804 estimate D2E/DX2 ! ! D25 D(4,6,8,1) -0.442 estimate D2E/DX2 ! ! D26 D(4,6,8,9) -147.4131 estimate D2E/DX2 ! ! D27 D(4,6,8,26) 102.3183 estimate D2E/DX2 ! ! D28 D(7,6,8,1) 146.0279 estimate D2E/DX2 ! ! D29 D(7,6,8,9) -0.9431 estimate D2E/DX2 ! ! D30 D(7,6,8,26) -111.2117 estimate D2E/DX2 ! ! D31 D(23,6,8,1) -103.3958 estimate D2E/DX2 ! ! D32 D(23,6,8,9) 109.6331 estimate D2E/DX2 ! ! D33 D(23,6,8,26) -0.6355 estimate D2E/DX2 ! ! D34 D(4,6,23,21) 178.4344 estimate D2E/DX2 ! ! D35 D(4,6,23,24) 43.967 estimate D2E/DX2 ! ! D36 D(4,6,23,25) -72.8877 estimate D2E/DX2 ! ! D37 D(7,6,23,21) 57.8196 estimate D2E/DX2 ! ! D38 D(7,6,23,24) -76.6478 estimate D2E/DX2 ! ! D39 D(7,6,23,25) 166.4976 estimate D2E/DX2 ! ! D40 D(8,6,23,21) -71.5146 estimate D2E/DX2 ! ! D41 D(8,6,23,24) 154.018 estimate D2E/DX2 ! ! D42 D(8,6,23,25) 37.1634 estimate D2E/DX2 ! ! D43 D(1,8,26,25) 74.2076 estimate D2E/DX2 ! ! D44 D(1,8,26,27) -177.1124 estimate D2E/DX2 ! ! D45 D(1,8,26,29) -42.7014 estimate D2E/DX2 ! ! D46 D(6,8,26,25) -35.8572 estimate D2E/DX2 ! ! D47 D(6,8,26,27) 72.8228 estimate D2E/DX2 ! ! D48 D(6,8,26,29) -152.7662 estimate D2E/DX2 ! ! D49 D(9,8,26,25) -165.0935 estimate D2E/DX2 ! ! D50 D(9,8,26,27) -56.4135 estimate D2E/DX2 ! ! D51 D(9,8,26,29) 77.9975 estimate D2E/DX2 ! ! D52 D(3,10,11,12) -179.6473 estimate D2E/DX2 ! ! D53 D(3,10,11,20) -0.582 estimate D2E/DX2 ! ! D54 D(15,10,11,12) 0.4029 estimate D2E/DX2 ! ! D55 D(15,10,11,20) 179.4682 estimate D2E/DX2 ! ! D56 D(3,10,15,14) -179.6586 estimate D2E/DX2 ! ! D57 D(3,10,15,16) -0.4529 estimate D2E/DX2 ! ! D58 D(11,10,15,14) 0.2912 estimate D2E/DX2 ! ! D59 D(11,10,15,16) 179.497 estimate D2E/DX2 ! ! D60 D(10,11,12,13) -0.728 estimate D2E/DX2 ! ! D61 D(10,11,12,19) 179.6312 estimate D2E/DX2 ! ! D62 D(20,11,12,13) -179.7866 estimate D2E/DX2 ! ! D63 D(20,11,12,19) 0.5726 estimate D2E/DX2 ! ! D64 D(11,12,13,14) 0.3536 estimate D2E/DX2 ! ! D65 D(11,12,13,18) -179.601 estimate D2E/DX2 ! ! D66 D(19,12,13,14) 179.9912 estimate D2E/DX2 ! ! D67 D(19,12,13,18) 0.0365 estimate D2E/DX2 ! ! D68 D(12,13,14,15) 0.351 estimate D2E/DX2 ! ! D69 D(12,13,14,17) -179.9655 estimate D2E/DX2 ! ! D70 D(18,13,14,15) -179.6943 estimate D2E/DX2 ! ! D71 D(18,13,14,17) -0.0109 estimate D2E/DX2 ! ! D72 D(13,14,15,10) -0.671 estimate D2E/DX2 ! ! D73 D(13,14,15,16) -179.8721 estimate D2E/DX2 ! ! D74 D(17,14,15,10) 179.6428 estimate D2E/DX2 ! ! D75 D(17,14,15,16) 0.4417 estimate D2E/DX2 ! ! D76 D(22,21,23,6) -94.8775 estimate D2E/DX2 ! ! D77 D(22,21,23,24) 23.1753 estimate D2E/DX2 ! ! D78 D(22,21,23,25) 170.572 estimate D2E/DX2 ! ! D79 D(27,21,23,6) 77.1031 estimate D2E/DX2 ! ! D80 D(27,21,23,24) -164.8441 estimate D2E/DX2 ! ! D81 D(27,21,23,25) -17.4474 estimate D2E/DX2 ! ! D82 D(22,21,27,26) 171.8165 estimate D2E/DX2 ! ! D83 D(22,21,27,28) -0.007 estimate D2E/DX2 ! ! D84 D(23,21,27,26) 0.1191 estimate D2E/DX2 ! ! D85 D(23,21,27,28) -171.7044 estimate D2E/DX2 ! ! D86 D(6,23,25,26) -71.7703 estimate D2E/DX2 ! ! D87 D(21,23,25,26) 27.7094 estimate D2E/DX2 ! ! D88 D(24,23,25,26) -179.9386 estimate D2E/DX2 ! ! D89 D(23,25,26,8) 71.1827 estimate D2E/DX2 ! ! D90 D(23,25,26,27) -27.6428 estimate D2E/DX2 ! ! D91 D(23,25,26,29) 179.5207 estimate D2E/DX2 ! ! D92 D(8,26,27,21) -76.9897 estimate D2E/DX2 ! ! D93 D(8,26,27,28) 95.1153 estimate D2E/DX2 ! ! D94 D(25,26,27,21) 17.2691 estimate D2E/DX2 ! ! D95 D(25,26,27,28) -170.6259 estimate D2E/DX2 ! ! D96 D(29,26,27,21) 165.1948 estimate D2E/DX2 ! ! D97 D(29,26,27,28) -22.7001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 174 maximum allowed number of steps= 174. 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 8 0 0.000000 0.000000 1.215235 3 7 0 1.151020 0.000000 -0.823727 4 6 0 0.782879 -0.096293 -2.186369 5 8 0 1.553559 -0.183789 -3.121446 6 6 0 -0.709931 -0.047352 -2.235770 7 1 0 -1.205687 -0.547450 -3.057476 8 6 0 -1.182407 0.017599 -0.910354 9 1 0 -2.107451 -0.411675 -0.548618 10 6 0 2.492587 0.105049 -0.350687 11 6 0 2.882543 -0.578915 0.807079 12 6 0 4.194185 -0.464492 1.266296 13 6 0 5.123393 0.312795 0.573815 14 6 0 4.730200 0.985807 -0.584103 15 6 0 3.418665 0.891985 -1.046223 16 1 0 3.115450 1.412912 -1.945764 17 1 0 5.445060 1.593625 -1.132115 18 1 0 6.145777 0.393066 0.932807 19 1 0 4.488912 -0.993032 2.168832 20 1 0 2.161281 -1.179235 1.346546 21 6 0 -2.375870 2.010978 -2.908653 22 1 0 -2.956336 1.853811 -3.808007 23 6 0 -0.955389 1.985922 -2.827817 24 1 0 -0.227714 2.151552 -3.611491 25 8 0 -0.589167 2.433040 -1.584604 26 6 0 -1.659545 2.107186 -0.794775 27 6 0 -2.825351 2.086617 -1.609902 28 1 0 -3.841873 2.002956 -1.249095 29 1 0 -1.563066 2.374663 0.249265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.215235 0.000000 3 N 1.415405 2.341413 0.000000 4 C 2.324302 3.491859 1.414777 0.000000 5 O 3.491526 4.610220 2.339943 1.214897 0.000000 6 C 2.346255 3.523590 2.336503 1.494429 2.434425 7 H 3.331898 4.473192 3.292933 2.217378 2.783843 8 C 1.492361 2.432391 2.335100 2.345961 3.523492 9 H 2.216260 2.778850 3.295875 3.337020 4.480443 10 C 2.519326 2.945528 1.426395 2.516618 2.939780 11 C 3.048864 2.968297 2.448028 3.688122 4.166010 12 C 4.405729 4.220136 3.720860 4.867594 5.128741 13 C 5.164906 5.172854 4.222642 5.160041 5.161905 14 C 4.867010 5.155989 3.720183 4.395399 4.230498 15 C 3.684765 4.194890 2.446907 3.037103 2.990395 16 H 3.935524 4.657711 2.667260 2.788633 2.524121 17 H 5.785326 6.139900 4.590591 5.069833 4.718095 18 H 6.228579 6.164806 5.309191 6.223295 6.152902 19 H 5.083333 4.695295 4.591628 5.788488 6.103951 20 H 2.806228 2.465558 2.668578 3.943887 4.617705 21 C 4.260170 5.166744 4.563978 3.865227 4.505851 22 H 5.165022 6.116331 5.404897 4.518223 4.996232 23 C 3.585136 4.604663 3.520969 2.787230 3.329968 24 H 4.209976 5.289453 3.781760 2.846942 2.977734 25 O 2.962730 3.755782 3.086563 2.939754 3.714964 26 C 2.797497 3.351785 3.512883 3.571734 4.581049 27 C 3.863724 4.507547 4.558900 4.256375 5.158911 28 H 4.509109 4.984450 5.396458 5.164655 6.115411 29 H 2.853827 3.002549 3.762525 4.188244 5.255542 6 7 8 9 10 6 C 0.000000 7 H 1.082161 0.000000 8 C 1.408609 2.220350 0.000000 9 H 2.220872 2.669453 1.082052 0.000000 10 C 3.719259 4.629221 3.718394 4.633198 0.000000 11 C 4.737865 5.625780 4.453002 5.173580 1.400106 12 C 6.040598 6.918129 5.820477 6.557996 2.415460 13 C 6.484685 7.347350 6.484829 7.353218 2.796248 14 C 5.778447 6.610840 6.000232 6.979089 2.416016 15 C 4.398032 5.244211 4.685389 5.699570 1.400236 16 H 4.104877 4.873515 4.635789 5.706122 2.154701 17 H 6.464888 7.247321 6.815889 7.835950 3.397585 18 H 7.565354 8.417301 7.565745 8.423657 3.882797 19 H 6.879157 7.742177 6.531969 7.157829 3.396921 20 H 4.728426 5.579520 4.207881 4.733167 2.154008 21 C 2.732187 2.817273 3.064491 3.392795 5.820448 22 H 3.336568 3.064983 3.861980 4.059144 6.685954 23 C 2.131894 2.556046 2.757262 3.502923 4.643532 24 H 2.638242 2.923692 3.572300 4.414151 4.713921 25 O 2.567284 3.381239 2.576995 3.386866 4.054540 26 C 2.760484 3.517513 2.146484 2.570190 4.630979 27 C 3.069289 3.414248 2.733033 2.807698 5.813148 28 H 3.871221 4.089534 3.336038 3.054396 6.673423 29 H 3.573429 4.427301 2.654311 2.949008 4.686087 11 12 13 14 15 11 C 0.000000 12 C 1.394409 0.000000 13 C 2.423008 1.395397 0.000000 14 C 2.792415 2.411360 1.395822 0.000000 15 C 2.426047 2.790915 2.421999 1.393729 0.000000 16 H 3.405844 3.873713 3.404464 2.154985 1.082811 17 H 3.879033 3.398957 2.157357 1.086639 2.146148 18 H 3.407235 2.157622 1.086549 2.157827 3.406261 19 H 2.146226 1.086641 2.156810 3.398922 3.877537 20 H 1.082417 2.156384 3.405492 3.874811 3.405335 21 C 6.940109 8.168462 8.440992 7.546571 6.188491 22 H 7.830050 9.069345 9.319716 8.380323 7.013786 23 C 5.875422 7.020285 7.163940 6.193577 4.848002 24 H 6.054165 7.084468 7.037908 5.924943 4.632838 25 O 5.181196 6.277243 6.464329 5.602780 4.327519 26 C 5.514675 6.717715 7.148505 6.490818 5.227634 27 C 6.747364 8.003409 8.431939 7.703921 6.382211 28 H 7.490773 8.774607 9.303528 8.657785 7.347845 29 H 5.366397 6.499315 7.004667 6.498356 5.356703 16 17 18 19 20 16 H 0.000000 17 H 2.474220 0.000000 18 H 4.302225 2.489226 0.000000 19 H 4.960330 4.301309 2.488820 0.000000 20 H 4.297554 4.961423 4.303430 2.475620 0.000000 21 C 5.607087 8.031015 9.486459 9.051528 6.990702 22 H 6.366233 8.821085 10.366173 9.962873 7.871391 23 C 4.204531 6.632876 8.191827 7.967501 6.095667 24 H 3.807490 6.216024 8.022737 8.096117 6.433006 25 O 3.859441 6.109112 7.473842 7.184228 5.404178 26 C 4.960581 7.131125 8.175927 7.496522 5.475813 27 C 5.988305 8.298856 9.477057 8.789853 6.653787 28 H 7.016968 9.296685 10.349183 9.490003 7.273346 29 H 5.256580 7.185545 7.988755 7.186971 5.263552 21 22 23 24 25 21 C 0.000000 22 H 1.081887 0.000000 23 C 1.423000 2.232043 0.000000 24 H 2.264578 2.751844 1.082168 0.000000 25 O 2.263526 3.298866 1.370989 2.078017 0.000000 26 C 2.234022 3.290203 2.154948 3.160062 1.369569 27 C 1.376411 2.214277 2.233879 3.279983 2.263000 28 H 2.214354 2.711909 3.290053 4.320317 3.298127 29 H 3.281060 4.321335 3.160509 4.091256 2.077248 26 27 28 29 26 C 0.000000 27 C 1.422659 0.000000 28 H 2.231553 1.081896 0.000000 29 H 1.082067 2.265576 2.752491 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298982 1.349622 0.433622 2 8 0 0.124211 2.427695 0.065569 3 7 0 0.460313 0.160046 0.542031 4 6 0 -0.326717 -0.879650 1.090856 5 8 0 0.068191 -1.996046 1.362299 6 6 0 -1.711949 -0.339791 1.242523 7 1 0 -2.333936 -0.754814 2.024802 8 6 0 -1.694718 1.009259 0.837620 9 1 0 -2.311010 1.798755 1.247152 10 6 0 1.820275 0.020482 0.135057 11 6 0 2.734822 1.051211 0.383044 12 6 0 4.060621 0.909133 -0.024936 13 6 0 4.485665 -0.256382 -0.663721 14 6 0 3.570637 -1.283408 -0.900914 15 6 0 2.239197 -1.148739 -0.511539 16 1 0 1.530822 -1.947045 -0.694275 17 1 0 3.890058 -2.195898 -1.397015 18 1 0 5.521495 -0.364124 -0.973617 19 1 0 4.764071 1.715249 0.165128 20 1 0 2.404886 1.956929 0.875430 21 6 0 -3.932723 -0.751394 -0.294874 22 1 0 -4.737430 -1.281297 0.197193 23 6 0 -2.607764 -1.240090 -0.469771 24 1 0 -2.257300 -2.263903 -0.478147 25 8 0 -1.944567 -0.387177 -1.313762 26 6 0 -2.567603 0.815972 -1.113817 27 6 0 -3.906331 0.562348 -0.704621 28 1 0 -4.685393 1.307099 -0.610242 29 1 0 -2.177713 1.641501 -1.694642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0192437 0.2883429 0.2628397 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1284.2944367954 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.62D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -820.469763137 A.U. after 14 cycles NFock= 14 Conv=0.95D-08 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22270 -19.13501 -19.13481 -14.38178 -10.30223 Alpha occ. eigenvalues -- -10.30206 -10.27879 -10.27875 -10.22847 -10.21856 Alpha occ. eigenvalues -- -10.21790 -10.21216 -10.21134 -10.18579 -10.18536 Alpha occ. eigenvalues -- -10.18518 -10.18426 -10.18411 -1.12870 -1.05951 Alpha occ. eigenvalues -- -1.04089 -0.95290 -0.85324 -0.83124 -0.80589 Alpha occ. eigenvalues -- -0.76649 -0.74117 -0.73099 -0.66878 -0.62745 Alpha occ. eigenvalues -- -0.61475 -0.61264 -0.60030 -0.57977 -0.56585 Alpha occ. eigenvalues -- -0.55428 -0.50527 -0.49912 -0.48242 -0.46622 Alpha occ. eigenvalues -- -0.45994 -0.45572 -0.44691 -0.43383 -0.42672 Alpha occ. eigenvalues -- -0.42469 -0.42373 -0.42126 -0.40999 -0.40943 Alpha occ. eigenvalues -- -0.39011 -0.38577 -0.36193 -0.35743 -0.34417 Alpha occ. eigenvalues -- -0.31008 -0.29217 -0.27868 -0.27706 -0.26187 Alpha occ. eigenvalues -- -0.25266 -0.24343 -0.22543 Alpha virt. eigenvalues -- -0.06337 -0.02021 0.00625 0.00646 0.02513 Alpha virt. eigenvalues -- 0.07547 0.09158 0.09655 0.09870 0.11933 Alpha virt. eigenvalues -- 0.12866 0.13747 0.14081 0.15411 0.15822 Alpha virt. eigenvalues -- 0.16359 0.16701 0.17199 0.19278 0.19568 Alpha virt. eigenvalues -- 0.20031 0.20727 0.22943 0.24066 0.25368 Alpha virt. eigenvalues -- 0.26445 0.30287 0.30935 0.31504 0.33594 Alpha virt. eigenvalues -- 0.33697 0.36524 0.37191 0.39622 0.41441 Alpha virt. eigenvalues -- 0.43926 0.46543 0.47849 0.49688 0.50670 Alpha virt. eigenvalues -- 0.51467 0.52628 0.53083 0.53957 0.54667 Alpha virt. eigenvalues -- 0.55024 0.55631 0.56659 0.57238 0.58267 Alpha virt. eigenvalues -- 0.59615 0.59958 0.60293 0.60873 0.61573 Alpha virt. eigenvalues -- 0.61918 0.62383 0.62576 0.63828 0.65123 Alpha virt. eigenvalues -- 0.65909 0.67609 0.68881 0.69575 0.72398 Alpha virt. eigenvalues -- 0.73066 0.74593 0.76270 0.76673 0.77880 Alpha virt. eigenvalues -- 0.79135 0.80183 0.81008 0.83121 0.83669 Alpha virt. eigenvalues -- 0.84448 0.84686 0.85111 0.85881 0.87108 Alpha virt. eigenvalues -- 0.88006 0.88517 0.89863 0.91469 0.92379 Alpha virt. eigenvalues -- 0.93603 0.94039 0.95394 0.96270 0.97237 Alpha virt. eigenvalues -- 0.98559 1.01339 1.03667 1.04347 1.05288 Alpha virt. eigenvalues -- 1.06226 1.09965 1.10395 1.10915 1.11866 Alpha virt. eigenvalues -- 1.13448 1.14215 1.15463 1.16429 1.19462 Alpha virt. eigenvalues -- 1.21403 1.23170 1.24641 1.26149 1.29563 Alpha virt. eigenvalues -- 1.33127 1.33792 1.37175 1.37502 1.39992 Alpha virt. eigenvalues -- 1.40565 1.41898 1.42663 1.44158 1.45645 Alpha virt. eigenvalues -- 1.47975 1.49091 1.49500 1.49956 1.51537 Alpha virt. eigenvalues -- 1.53276 1.54455 1.55862 1.61786 1.63590 Alpha virt. eigenvalues -- 1.63877 1.66180 1.70491 1.74525 1.75752 Alpha virt. eigenvalues -- 1.76945 1.78581 1.80507 1.81681 1.82389 Alpha virt. eigenvalues -- 1.83450 1.86307 1.87146 1.89062 1.90048 Alpha virt. eigenvalues -- 1.90744 1.92975 1.93927 1.95440 1.97341 Alpha virt. eigenvalues -- 1.98694 1.98822 1.99775 2.00160 2.03263 Alpha virt. eigenvalues -- 2.05420 2.06595 2.07762 2.08296 2.12762 Alpha virt. eigenvalues -- 2.14896 2.15968 2.16595 2.17188 2.17933 Alpha virt. eigenvalues -- 2.18959 2.20217 2.21583 2.25674 2.26304 Alpha virt. eigenvalues -- 2.27438 2.29594 2.30954 2.31590 2.37087 Alpha virt. eigenvalues -- 2.38022 2.40454 2.41369 2.43038 2.45486 Alpha virt. eigenvalues -- 2.46857 2.48852 2.56299 2.56887 2.58902 Alpha virt. eigenvalues -- 2.60689 2.61593 2.62801 2.63954 2.68091 Alpha virt. eigenvalues -- 2.69714 2.70214 2.71466 2.73421 2.74030 Alpha virt. eigenvalues -- 2.74954 2.77296 2.78358 2.79430 2.81103 Alpha virt. eigenvalues -- 2.83448 2.90516 2.92676 2.94509 2.99581 Alpha virt. eigenvalues -- 2.99933 3.06989 3.07250 3.18277 3.32267 Alpha virt. eigenvalues -- 3.43659 3.96370 4.09249 4.12067 4.12600 Alpha virt. eigenvalues -- 4.15446 4.16323 4.17280 4.21829 4.32211 Alpha virt. eigenvalues -- 4.33796 4.34173 4.39069 4.48397 4.53396 Alpha virt. eigenvalues -- 4.62129 4.63015 4.77127 4.97205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.334076 0.570767 0.232239 -0.036249 -0.000001 -0.029222 2 O 0.570767 8.065889 -0.082844 -0.000078 -0.000021 0.004171 3 N 0.232239 -0.082844 7.460904 0.230687 -0.083172 -0.113234 4 C -0.036249 -0.000078 0.230687 4.345573 0.571224 0.336436 5 O -0.000001 -0.000021 -0.083172 0.571224 8.066542 -0.072585 6 C -0.029222 0.004171 -0.113234 0.336436 -0.072585 5.428693 7 H 0.003157 -0.000041 0.003631 -0.028741 0.000812 0.361930 8 C 0.351790 -0.070171 -0.112780 -0.026051 0.004385 0.351592 9 H -0.029286 0.000889 0.003871 0.002801 -0.000044 -0.028345 10 C -0.018551 0.000791 0.187745 -0.016747 0.002051 0.005845 11 C -0.001611 -0.002055 -0.055625 0.002808 -0.000035 -0.000558 12 C 0.000082 0.000104 0.004868 -0.000053 -0.000007 0.000002 13 C 0.000013 0.000004 0.000321 0.000012 0.000004 0.000000 14 C -0.000059 -0.000007 0.004985 0.000034 0.000009 -0.000005 15 C 0.003100 0.000039 -0.055659 -0.001052 -0.001587 0.000548 16 H -0.000046 0.000003 -0.011589 0.004275 0.007906 -0.000202 17 H 0.000001 -0.000000 -0.000118 -0.000006 -0.000004 -0.000000 18 H 0.000000 0.000000 0.000004 0.000000 0.000000 0.000000 19 H -0.000006 -0.000005 -0.000118 0.000000 -0.000000 -0.000000 20 H 0.003827 0.009775 -0.010906 -0.000078 0.000002 -0.000028 21 C 0.000830 -0.000004 0.000026 0.000992 0.000119 -0.016687 22 H -0.000001 -0.000000 0.000000 -0.000037 0.000001 0.000614 23 C -0.001515 0.000024 -0.001743 -0.006304 -0.002879 0.136988 24 H 0.000048 0.000001 0.000192 0.000651 0.004216 -0.021087 25 O 0.000577 -0.000167 0.002344 0.000993 -0.000220 -0.047212 26 C -0.005159 -0.002814 -0.001840 -0.001180 0.000028 -0.024685 27 C 0.000752 0.000108 0.000057 0.000981 -0.000002 -0.029195 28 H -0.000031 0.000001 0.000000 -0.000001 0.000000 0.000058 29 H 0.000345 0.003690 0.000151 0.000087 0.000002 0.000697 7 8 9 10 11 12 1 C 0.003157 0.351790 -0.029286 -0.018551 -0.001611 0.000082 2 O -0.000041 -0.070171 0.000889 0.000791 -0.002055 0.000104 3 N 0.003631 -0.112780 0.003871 0.187745 -0.055625 0.004868 4 C -0.028741 -0.026051 0.002801 -0.016747 0.002808 -0.000053 5 O 0.000812 0.004385 -0.000044 0.002051 -0.000035 -0.000007 6 C 0.361930 0.351592 -0.028345 0.005845 -0.000558 0.000002 7 H 0.536356 -0.028224 -0.003001 -0.000075 0.000004 -0.000000 8 C -0.028224 5.403861 0.361731 0.005392 0.000719 -0.000003 9 H -0.003001 0.361731 0.538418 -0.000052 -0.000005 -0.000000 10 C -0.000075 0.005392 -0.000052 4.580230 0.536482 -0.008671 11 C 0.000004 0.000719 -0.000005 0.536482 4.957865 0.521905 12 C -0.000000 -0.000003 -0.000000 -0.008671 0.521905 4.871384 13 C -0.000000 0.000000 0.000000 -0.038799 -0.036257 0.545838 14 C 0.000000 0.000002 -0.000000 -0.007912 -0.043351 -0.023709 15 C -0.000001 -0.000500 0.000002 0.535504 -0.065839 -0.043343 16 H 0.000002 0.000012 0.000000 -0.035309 0.006036 0.000189 17 H -0.000000 -0.000000 0.000000 0.003710 0.000752 0.004667 18 H -0.000000 0.000000 -0.000000 0.000555 0.004791 -0.043284 19 H 0.000000 -0.000000 0.000000 0.003654 -0.039203 0.357971 20 H 0.000001 0.000106 -0.000001 -0.034358 0.350603 -0.041030 21 C -0.004083 -0.028670 -0.000031 0.000005 -0.000000 -0.000000 22 H 0.000582 0.000043 -0.000000 -0.000000 -0.000000 0.000000 23 C -0.011304 -0.026004 0.001182 0.000089 0.000000 0.000000 24 H 0.000525 0.000916 -0.000061 0.000006 0.000000 -0.000000 25 O 0.000971 -0.045706 0.000963 0.000046 0.000000 -0.000000 26 C 0.001269 0.136001 -0.011137 0.000002 0.000001 0.000000 27 C -0.000078 -0.015863 -0.003584 0.000006 -0.000000 -0.000000 28 H 0.000000 0.000578 0.000606 -0.000000 0.000000 0.000000 29 H -0.000060 -0.019298 0.000519 0.000019 -0.000002 -0.000000 13 14 15 16 17 18 1 C 0.000013 -0.000059 0.003100 -0.000046 0.000001 0.000000 2 O 0.000004 -0.000007 0.000039 0.000003 -0.000000 0.000000 3 N 0.000321 0.004985 -0.055659 -0.011589 -0.000118 0.000004 4 C 0.000012 0.000034 -0.001052 0.004275 -0.000006 0.000000 5 O 0.000004 0.000009 -0.001587 0.007906 -0.000004 0.000000 6 C 0.000000 -0.000005 0.000548 -0.000202 -0.000000 0.000000 7 H -0.000000 0.000000 -0.000001 0.000002 -0.000000 -0.000000 8 C 0.000000 0.000002 -0.000500 0.000012 -0.000000 0.000000 9 H 0.000000 -0.000000 0.000002 0.000000 0.000000 -0.000000 10 C -0.038799 -0.007912 0.535504 -0.035309 0.003710 0.000555 11 C -0.036257 -0.043351 -0.065839 0.006036 0.000752 0.004791 12 C 0.545838 -0.023709 -0.043343 0.000189 0.004667 -0.043284 13 C 4.857581 0.545235 -0.036478 0.004762 -0.042999 0.359716 14 C 0.545235 4.867768 0.525764 -0.041523 0.357733 -0.043342 15 C -0.036478 0.525764 4.950519 0.349614 -0.039309 0.004838 16 H 0.004762 -0.041523 0.349614 0.572459 -0.005695 -0.000158 17 H -0.042999 0.357733 -0.039309 -0.005695 0.595598 -0.005561 18 H 0.359716 -0.043342 0.004838 -0.000158 -0.005561 0.599813 19 H -0.043051 0.004670 0.000764 0.000014 -0.000192 -0.005568 20 H 0.004623 0.000207 0.005848 -0.000147 0.000013 -0.000153 21 C 0.000000 0.000000 -0.000000 0.000002 -0.000000 0.000000 22 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 23 C -0.000000 -0.000000 -0.000008 -0.000025 -0.000000 -0.000000 24 H 0.000000 0.000000 -0.000013 0.000130 -0.000000 -0.000000 25 O 0.000000 0.000000 -0.000006 0.000199 -0.000000 0.000000 26 C -0.000000 -0.000000 0.000013 -0.000001 0.000000 0.000000 27 C 0.000000 0.000000 -0.000000 0.000001 -0.000000 0.000000 28 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 29 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000006 0.003827 0.000830 -0.000001 -0.001515 0.000048 2 O -0.000005 0.009775 -0.000004 -0.000000 0.000024 0.000001 3 N -0.000118 -0.010906 0.000026 0.000000 -0.001743 0.000192 4 C 0.000000 -0.000078 0.000992 -0.000037 -0.006304 0.000651 5 O -0.000000 0.000002 0.000119 0.000001 -0.002879 0.004216 6 C -0.000000 -0.000028 -0.016687 0.000614 0.136988 -0.021087 7 H 0.000000 0.000001 -0.004083 0.000582 -0.011304 0.000525 8 C -0.000000 0.000106 -0.028670 0.000043 -0.026004 0.000916 9 H 0.000000 -0.000001 -0.000031 -0.000000 0.001182 -0.000061 10 C 0.003654 -0.034358 0.000005 -0.000000 0.000089 0.000006 11 C -0.039203 0.350603 -0.000000 -0.000000 0.000000 0.000000 12 C 0.357971 -0.041030 -0.000000 0.000000 0.000000 -0.000000 13 C -0.043051 0.004623 0.000000 -0.000000 -0.000000 0.000000 14 C 0.004670 0.000207 0.000000 -0.000000 -0.000000 0.000000 15 C 0.000764 0.005848 -0.000000 0.000000 -0.000008 -0.000013 16 H 0.000014 -0.000147 0.000002 -0.000000 -0.000025 0.000130 17 H -0.000192 0.000013 -0.000000 0.000000 -0.000000 -0.000000 18 H -0.005568 -0.000153 0.000000 -0.000000 -0.000000 -0.000000 19 H 0.594485 -0.005546 -0.000000 0.000000 -0.000000 0.000000 20 H -0.005546 0.559514 -0.000000 -0.000000 -0.000000 -0.000000 21 C -0.000000 -0.000000 4.929101 0.366971 0.468408 -0.041109 22 H 0.000000 -0.000000 0.366971 0.547496 -0.041619 -0.000977 23 C -0.000000 -0.000000 0.468408 -0.041619 4.908826 0.373455 24 H 0.000000 -0.000000 -0.041109 -0.000977 0.373455 0.519166 25 O -0.000000 0.000000 -0.053538 0.003056 0.286083 -0.033573 26 C -0.000000 0.000003 -0.048322 0.005688 -0.100940 0.006112 27 C 0.000000 0.000000 0.573413 -0.038367 -0.047461 0.004945 28 H 0.000000 -0.000000 -0.038436 -0.002579 0.005709 -0.000098 29 H -0.000000 -0.000001 0.004879 -0.000098 0.006160 -0.000193 25 26 27 28 29 1 C 0.000577 -0.005159 0.000752 -0.000031 0.000345 2 O -0.000167 -0.002814 0.000108 0.000001 0.003690 3 N 0.002344 -0.001840 0.000057 0.000000 0.000151 4 C 0.000993 -0.001180 0.000981 -0.000001 0.000087 5 O -0.000220 0.000028 -0.000002 0.000000 0.000002 6 C -0.047212 -0.024685 -0.029195 0.000058 0.000697 7 H 0.000971 0.001269 -0.000078 0.000000 -0.000060 8 C -0.045706 0.136001 -0.015863 0.000578 -0.019298 9 H 0.000963 -0.011137 -0.003584 0.000606 0.000519 10 C 0.000046 0.000002 0.000006 -0.000000 0.000019 11 C 0.000000 0.000001 -0.000000 0.000000 -0.000002 12 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 13 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 C 0.000000 -0.000000 0.000000 0.000000 0.000000 15 C -0.000006 0.000013 -0.000000 0.000000 0.000000 16 H 0.000199 -0.000001 0.000001 -0.000000 -0.000000 17 H -0.000000 0.000000 -0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 19 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 20 H 0.000000 0.000003 0.000000 -0.000000 -0.000001 21 C -0.053538 -0.048322 0.573413 -0.038436 0.004879 22 H 0.003056 0.005688 -0.038367 -0.002579 -0.000098 23 C 0.286083 -0.100940 -0.047461 0.005709 0.006160 24 H -0.033573 0.006112 0.004945 -0.000098 -0.000193 25 O 8.053416 0.286522 -0.053162 0.003063 -0.033299 26 C 0.286522 4.903922 0.468483 -0.041572 0.374101 27 C -0.053162 0.468483 4.928474 0.366921 -0.041206 28 H 0.003063 -0.041572 0.366921 0.547287 -0.000949 29 H -0.033299 0.374101 -0.041206 -0.000949 0.515268 Mulliken charges: 1 1 C 0.620132 2 O -0.498050 3 N -0.602399 4 C 0.619024 5 O -0.496743 6 C -0.244529 7 H 0.166368 8 C -0.243856 9 H 0.164563 10 C 0.298343 11 C -0.137426 12 C -0.146908 13 C -0.120525 14 C -0.146499 15 C -0.132756 16 H 0.149092 17 H 0.131411 18 H 0.128351 19 H 0.132131 20 H 0.157726 21 C -0.113865 22 H 0.159229 23 C 0.052879 24 H 0.186748 25 O -0.371352 26 C 0.055501 27 C -0.115222 28 H 0.159443 29 H 0.189189 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.620132 2 O -0.498050 3 N -0.602399 4 C 0.619024 5 O -0.496743 6 C -0.078162 8 C -0.079293 10 C 0.298343 11 C 0.020301 12 C -0.014777 13 C 0.007826 14 C -0.015088 15 C 0.016336 21 C 0.045364 23 C 0.239627 25 O -0.371352 26 C 0.244691 27 C 0.044221 Electronic spatial extent (au): = 4266.7527 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9928 Y= -0.0680 Z= -0.5262 Tot= 4.0279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.0762 YY= -105.9338 ZZ= -103.2497 XY= -0.2471 XZ= -3.6113 YZ= 4.9872 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.0103 YY= -9.8472 ZZ= -7.1631 XY= -0.2471 XZ= -3.6113 YZ= 4.9872 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.5786 YYY= -13.3088 ZZZ= 3.8575 XYY= -14.5880 XXY= 7.2152 XXZ= -1.4868 XZZ= -8.3147 YZZ= 9.1311 YYZ= -12.9976 XYZ= 15.5711 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3835.2911 YYYY= -963.1500 ZZZZ= -507.2168 XXXY= 14.2633 XXXZ= -81.0025 YYYX= 5.3967 YYYZ= 30.0473 ZZZX= 1.6301 ZZZY= -8.2494 XXYY= -783.0843 XXZZ= -831.0934 YYZZ= -235.4762 XXYZ= 6.6809 YYXZ= 1.6158 ZZXY= -11.7440 N-N= 1.284294436795D+03 E-N=-4.478872488926D+03 KE= 8.129351519276D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029300 0.000016696 -0.000004500 2 8 -0.000005098 -0.000004312 0.000003430 3 7 -0.000017121 -0.000020740 0.000022175 4 6 -0.000017324 0.000017532 -0.000023045 5 8 0.000001772 -0.000002201 0.000004339 6 6 0.000021763 -0.000035029 0.000009198 7 1 0.000000127 0.000011873 -0.000003896 8 6 -0.000002067 -0.000009432 0.000001221 9 1 -0.000011037 0.000022192 -0.000005795 10 6 0.000005721 0.000012873 0.000000713 11 6 -0.000002352 0.000001709 0.000001496 12 6 -0.000001757 -0.000003885 0.000000283 13 6 0.000001141 0.000002958 -0.000000480 14 6 -0.000000017 0.000001002 0.000001310 15 6 -0.000001518 -0.000001718 -0.000002457 16 1 0.000000176 0.000000663 0.000000226 17 1 0.000000615 0.000000829 0.000000130 18 1 0.000000179 0.000000363 0.000000156 19 1 0.000000510 0.000000633 -0.000000130 20 1 -0.000000494 -0.000001488 -0.000000883 21 6 -0.000007294 0.000016202 0.000003246 22 1 0.000001924 -0.000010686 0.000000323 23 6 0.000017861 -0.000007424 0.000008771 24 1 -0.000009415 0.000016150 -0.000007088 25 8 0.000007155 0.000002211 -0.000027443 26 6 -0.000012771 -0.000012377 0.000025292 27 6 -0.000004774 -0.000013313 -0.000013556 28 1 0.000000121 0.000010636 0.000003262 29 1 0.000004675 -0.000011916 0.000003703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035029 RMS 0.000010871 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019088 RMS 0.000004468 Search for a saddle point. Step number 1 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00850 0.01060 0.01104 0.01235 0.01343 Eigenvalues --- 0.01458 0.01862 0.01979 0.02095 0.02114 Eigenvalues --- 0.02123 0.02130 0.02146 0.02147 0.02153 Eigenvalues --- 0.02157 0.02160 0.02696 0.03438 0.03884 Eigenvalues --- 0.03894 0.04166 0.04493 0.04812 0.05179 Eigenvalues --- 0.06671 0.06771 0.07071 0.07399 0.08501 Eigenvalues --- 0.09934 0.10518 0.13066 0.13434 0.15023 Eigenvalues --- 0.15597 0.15815 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16372 0.21800 0.21999 Eigenvalues --- 0.22000 0.23485 0.24992 0.24995 0.24997 Eigenvalues --- 0.25000 0.31233 0.31378 0.34614 0.34643 Eigenvalues --- 0.35204 0.35204 0.35215 0.35657 0.35704 Eigenvalues --- 0.35734 0.35734 0.35746 0.35748 0.35766 Eigenvalues --- 0.35767 0.36401 0.40957 0.41512 0.41895 Eigenvalues --- 0.42040 0.42113 0.43164 0.45232 0.45778 Eigenvalues --- 0.46003 0.46412 0.46622 0.48628 0.97526 Eigenvalues --- 0.97681 Eigenvectors required to have negative eigenvalues: D35 D38 D51 D45 D34 1 -0.19707 -0.19705 -0.19635 -0.19534 -0.19516 D37 D50 D41 D44 D48 1 -0.19514 -0.19432 -0.19410 -0.19330 -0.19316 RFO step: Lambda0=8.500147962D-03 Lambda=-4.14184282D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021864 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29646 0.00000 0.00000 0.00000 0.00000 2.29647 R2 2.67473 -0.00002 0.00000 -0.00004 -0.00004 2.67469 R3 2.82015 0.00001 0.00000 0.00002 0.00002 2.82018 R4 2.67354 0.00002 0.00000 0.00004 0.00004 2.67358 R5 2.69550 0.00000 0.00000 0.00001 0.00001 2.69550 R6 2.29582 -0.00000 0.00000 -0.00000 -0.00000 2.29582 R7 2.82406 -0.00001 0.00000 -0.00004 -0.00004 2.82402 R8 2.04499 -0.00000 0.00000 -0.00001 -0.00001 2.04498 R9 2.66189 0.00000 0.00000 0.00001 0.00001 2.66190 R10 4.02870 0.00001 0.00000 0.00012 0.00012 4.02882 R11 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R12 4.05627 -0.00002 0.00000 -0.00021 -0.00021 4.05606 R13 2.64582 -0.00000 0.00000 -0.00000 -0.00000 2.64582 R14 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R15 2.63505 -0.00000 0.00000 -0.00000 -0.00000 2.63505 R16 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R17 2.63692 0.00000 0.00000 0.00001 0.00001 2.63693 R18 2.05345 -0.00000 0.00000 -0.00000 -0.00000 2.05345 R19 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R20 2.05328 0.00000 0.00000 0.00000 0.00000 2.05328 R21 2.63377 0.00000 0.00000 0.00000 0.00000 2.63377 R22 2.05345 0.00000 0.00000 0.00000 0.00000 2.05345 R23 2.04622 -0.00000 0.00000 -0.00000 -0.00000 2.04622 R24 2.04447 0.00000 0.00000 0.00000 0.00000 2.04447 R25 2.68908 0.00001 0.00000 0.00000 0.00000 2.68908 R26 2.60104 -0.00000 0.00000 -0.00001 -0.00001 2.60103 R27 2.04500 0.00000 0.00000 0.00000 0.00000 2.04501 R28 2.59079 -0.00001 0.00000 -0.00002 -0.00002 2.59078 R29 2.58811 0.00002 0.00000 0.00004 0.00004 2.58815 R30 2.68844 0.00001 0.00000 0.00003 0.00003 2.68846 R31 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 R32 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 A1 2.19195 0.00001 0.00000 0.00003 0.00003 2.19197 A2 2.22687 -0.00000 0.00000 -0.00002 -0.00002 2.22685 A3 1.86429 -0.00000 0.00000 -0.00001 -0.00001 1.86429 A4 1.92722 0.00000 0.00000 0.00002 0.00002 1.92724 A5 2.17955 -0.00000 0.00000 -0.00002 -0.00002 2.17953 A6 2.17628 -0.00000 0.00000 -0.00001 -0.00001 2.17628 A7 2.19094 -0.00000 0.00000 -0.00001 -0.00001 2.19093 A8 1.86454 -0.00000 0.00000 -0.00001 -0.00001 1.86453 A9 2.22760 0.00001 0.00000 0.00003 0.00003 2.22762 A10 2.05736 0.00000 0.00000 0.00005 0.00005 2.05741 A11 1.88122 0.00000 0.00000 0.00002 0.00002 1.88124 A12 1.72685 -0.00000 0.00000 -0.00004 -0.00004 1.72681 A13 2.19213 0.00000 0.00000 0.00002 0.00002 2.19215 A14 1.74887 -0.00000 0.00000 -0.00007 -0.00007 1.74881 A15 1.75047 -0.00000 0.00000 -0.00004 -0.00004 1.75043 A16 1.88355 -0.00000 0.00000 -0.00001 -0.00001 1.88355 A17 2.05865 0.00001 0.00000 0.00008 0.00008 2.05873 A18 1.72617 -0.00000 0.00000 -0.00006 -0.00006 1.72612 A19 2.19324 0.00000 0.00000 0.00005 0.00005 2.19328 A20 1.74174 0.00001 0.00000 0.00005 0.00005 1.74180 A21 1.74992 -0.00001 0.00000 -0.00020 -0.00020 1.74972 A22 2.09464 -0.00001 0.00000 -0.00002 -0.00002 2.09462 A23 2.09289 0.00000 0.00000 0.00001 0.00001 2.09290 A24 2.09565 0.00000 0.00000 0.00001 0.00001 2.09566 A25 2.08774 -0.00000 0.00000 -0.00000 -0.00000 2.08774 A26 2.09147 -0.00000 0.00000 -0.00000 -0.00000 2.09147 A27 2.10385 0.00000 0.00000 0.00001 0.00001 2.10386 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.08145 0.00000 0.00000 0.00001 0.00001 2.08145 A30 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A31 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A32 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A33 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A34 2.10329 -0.00000 0.00000 0.00000 0.00000 2.10329 A35 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A36 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A37 2.08921 -0.00000 0.00000 -0.00001 -0.00001 2.08920 A38 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A39 2.10201 0.00000 0.00000 0.00000 0.00000 2.10201 A40 2.18983 -0.00000 0.00000 -0.00002 -0.00002 2.18981 A41 2.23592 0.00000 0.00000 0.00000 0.00000 2.23592 A42 1.84767 0.00000 0.00000 -0.00001 -0.00001 1.84766 A43 1.71884 -0.00000 0.00000 -0.00004 -0.00004 1.71880 A44 1.84384 0.00001 0.00000 0.00015 0.00015 1.84399 A45 1.59926 -0.00000 0.00000 0.00001 0.00001 1.59927 A46 2.24901 -0.00001 0.00000 -0.00006 -0.00006 2.24895 A47 1.88854 0.00000 0.00000 -0.00001 -0.00001 1.88853 A48 2.01213 0.00000 0.00000 -0.00001 -0.00001 2.01212 A49 1.80965 0.00000 0.00000 0.00001 0.00001 1.80966 A50 1.59764 0.00000 0.00000 0.00001 0.00001 1.59764 A51 1.70846 0.00000 0.00000 0.00006 0.00006 1.70852 A52 1.84707 -0.00001 0.00000 -0.00010 -0.00010 1.84697 A53 1.88963 -0.00001 0.00000 -0.00004 -0.00004 1.88959 A54 2.01300 0.00000 0.00000 0.00004 0.00004 2.01305 A55 2.25166 0.00000 0.00000 0.00002 0.00002 2.25167 A56 1.84816 0.00000 0.00000 0.00002 0.00002 1.84819 A57 2.23605 0.00000 0.00000 0.00003 0.00003 2.23607 A58 2.18950 -0.00000 0.00000 -0.00002 -0.00002 2.18948 D1 3.06890 0.00000 0.00000 0.00002 0.00002 3.06892 D2 -0.08989 -0.00000 0.00000 -0.00026 -0.00026 -0.09015 D3 -0.08501 0.00000 0.00000 0.00016 0.00016 -0.08485 D4 3.03938 -0.00000 0.00000 -0.00012 -0.00012 3.03926 D5 -3.09837 0.00000 0.00000 -0.00006 -0.00006 -3.09843 D6 -0.48191 0.00001 0.00000 0.00015 0.00015 -0.48176 D7 1.38028 -0.00000 0.00000 -0.00010 -0.00010 1.38018 D8 0.05587 -0.00000 0.00000 -0.00021 -0.00021 0.05566 D9 2.67233 0.00001 0.00000 0.00000 0.00000 2.67233 D10 -1.74867 -0.00001 0.00000 -0.00024 -0.00024 -1.74891 D11 -3.07619 -0.00000 0.00000 0.00001 0.00001 -3.07619 D12 0.08036 -0.00000 0.00000 -0.00005 -0.00005 0.08031 D13 0.08256 0.00000 0.00000 0.00028 0.00028 0.08285 D14 -3.04407 0.00000 0.00000 0.00022 0.00022 -3.04385 D15 0.70549 0.00000 0.00000 0.00009 0.00009 0.70557 D16 -2.43698 0.00000 0.00000 0.00006 0.00006 -2.43692 D17 -2.45571 -0.00000 0.00000 -0.00023 -0.00023 -2.45594 D18 0.68500 -0.00000 0.00000 -0.00026 -0.00026 0.68475 D19 -2.65181 -0.00000 0.00000 -0.00022 -0.00022 -2.65203 D20 -0.04320 0.00000 0.00000 -0.00008 -0.00008 -0.04327 D21 1.77044 -0.00000 0.00000 -0.00013 -0.00013 1.77031 D22 0.50516 -0.00000 0.00000 -0.00028 -0.00028 0.50488 D23 3.11377 0.00000 0.00000 -0.00014 -0.00014 3.11363 D24 -1.35578 -0.00000 0.00000 -0.00019 -0.00019 -1.35597 D25 -0.00771 -0.00000 0.00000 0.00017 0.00017 -0.00754 D26 -2.57284 -0.00001 0.00000 -0.00007 -0.00007 -2.57291 D27 1.78579 -0.00000 0.00000 0.00013 0.00013 1.78592 D28 2.54867 0.00001 0.00000 0.00034 0.00034 2.54901 D29 -0.01646 -0.00000 0.00000 0.00010 0.00010 -0.01636 D30 -1.94101 0.00001 0.00000 0.00030 0.00030 -1.94071 D31 -1.80460 0.00000 0.00000 0.00023 0.00023 -1.80437 D32 1.91346 -0.00001 0.00000 -0.00002 -0.00002 1.91344 D33 -0.01109 -0.00000 0.00000 0.00018 0.00018 -0.01091 D34 3.11427 0.00000 0.00000 -0.00019 -0.00019 3.11408 D35 0.76737 0.00000 0.00000 -0.00018 -0.00018 0.76719 D36 -1.27213 0.00000 0.00000 -0.00020 -0.00020 -1.27233 D37 1.00914 0.00000 0.00000 -0.00021 -0.00021 1.00893 D38 -1.33776 0.00000 0.00000 -0.00020 -0.00020 -1.33796 D39 2.90593 0.00000 0.00000 -0.00022 -0.00022 2.90571 D40 -1.24817 0.00000 0.00000 -0.00019 -0.00019 -1.24836 D41 2.68812 0.00001 0.00000 -0.00018 -0.00018 2.68794 D42 0.64862 0.00000 0.00000 -0.00020 -0.00020 0.64842 D43 1.29517 0.00000 0.00000 -0.00018 -0.00018 1.29498 D44 -3.09120 -0.00000 0.00000 -0.00022 -0.00022 -3.09141 D45 -0.74528 0.00000 0.00000 -0.00021 -0.00021 -0.74550 D46 -0.62583 0.00001 0.00000 -0.00018 -0.00018 -0.62600 D47 1.27100 -0.00000 0.00000 -0.00021 -0.00021 1.27079 D48 -2.66627 0.00000 0.00000 -0.00021 -0.00021 -2.66648 D49 -2.88143 0.00001 0.00000 -0.00017 -0.00017 -2.88160 D50 -0.98460 -0.00000 0.00000 -0.00021 -0.00021 -0.98481 D51 1.36131 0.00000 0.00000 -0.00020 -0.00020 1.36111 D52 -3.13544 -0.00000 0.00000 -0.00003 -0.00003 -3.13546 D53 -0.01016 0.00000 0.00000 0.00001 0.00001 -0.01015 D54 0.00703 0.00000 0.00000 0.00001 0.00001 0.00704 D55 3.13231 0.00000 0.00000 0.00004 0.00004 3.13235 D56 -3.13563 -0.00000 0.00000 0.00000 0.00000 -3.13563 D57 -0.00790 0.00000 0.00000 0.00001 0.00001 -0.00789 D58 0.00508 -0.00000 0.00000 -0.00003 -0.00003 0.00505 D59 3.13281 -0.00000 0.00000 -0.00002 -0.00002 3.13280 D60 -0.01271 0.00000 0.00000 0.00003 0.00003 -0.01268 D61 3.13516 0.00000 0.00000 0.00000 0.00000 3.13516 D62 -3.13787 -0.00000 0.00000 -0.00001 -0.00001 -3.13788 D63 0.00999 -0.00000 0.00000 -0.00003 -0.00003 0.00996 D64 0.00617 -0.00000 0.00000 -0.00003 -0.00003 0.00614 D65 -3.13463 -0.00000 0.00000 -0.00001 -0.00001 -3.13464 D66 3.14144 -0.00000 0.00000 -0.00001 -0.00001 3.14143 D67 0.00064 0.00000 0.00000 0.00002 0.00002 0.00065 D68 0.00613 0.00000 0.00000 0.00001 0.00001 0.00613 D69 -3.14099 0.00000 0.00000 0.00003 0.00003 -3.14096 D70 -3.13626 -0.00000 0.00000 -0.00002 -0.00002 -3.13627 D71 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D72 -0.01171 0.00000 0.00000 0.00002 0.00002 -0.01169 D73 -3.13936 0.00000 0.00000 0.00001 0.00001 -3.13935 D74 3.13536 0.00000 0.00000 0.00000 0.00000 3.13536 D75 0.00771 -0.00000 0.00000 -0.00001 -0.00001 0.00770 D76 -1.65593 -0.00000 0.00000 0.00009 0.00009 -1.65584 D77 0.40448 0.00001 0.00000 0.00023 0.00023 0.40471 D78 2.97704 0.00000 0.00000 0.00009 0.00009 2.97714 D79 1.34570 -0.00000 0.00000 -0.00009 -0.00009 1.34562 D80 -2.87707 0.00001 0.00000 0.00006 0.00006 -2.87701 D81 -0.30451 -0.00000 0.00000 -0.00008 -0.00008 -0.30459 D82 2.99876 -0.00000 0.00000 -0.00011 -0.00011 2.99865 D83 -0.00012 -0.00001 0.00000 -0.00030 -0.00030 -0.00042 D84 0.00208 -0.00000 0.00000 0.00007 0.00007 0.00215 D85 -2.99681 -0.00000 0.00000 -0.00012 -0.00012 -2.99693 D86 -1.25263 0.00000 0.00000 0.00009 0.00009 -1.25254 D87 0.48362 0.00000 0.00000 0.00006 0.00006 0.48368 D88 -3.14052 -0.00001 0.00000 -0.00008 -0.00008 -3.14060 D89 1.24237 0.00000 0.00000 0.00006 0.00006 1.24243 D90 -0.48246 -0.00000 0.00000 -0.00000 -0.00000 -0.48246 D91 3.13323 -0.00001 0.00000 -0.00004 -0.00004 3.13318 D92 -1.34372 -0.00000 0.00000 -0.00007 -0.00007 -1.34379 D93 1.66008 0.00000 0.00000 0.00012 0.00012 1.66020 D94 0.30140 0.00000 0.00000 -0.00005 -0.00005 0.30135 D95 -2.97798 0.00000 0.00000 0.00014 0.00014 -2.97784 D96 2.88319 0.00000 0.00000 0.00001 0.00001 2.88320 D97 -0.39619 0.00001 0.00000 0.00020 0.00020 -0.39599 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000868 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-5.456463D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2152 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4154 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4924 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4148 -DE/DX = 0.0 ! ! R5 R(3,10) 1.4264 -DE/DX = 0.0 ! ! R6 R(4,5) 1.2149 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4944 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0822 -DE/DX = 0.0 ! ! R9 R(6,8) 1.4086 -DE/DX = 0.0 ! ! R10 R(6,23) 2.1319 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0821 -DE/DX = 0.0 ! ! R12 R(8,26) 2.1465 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4001 -DE/DX = 0.0 ! ! R14 R(10,15) 1.4002 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3944 -DE/DX = 0.0 ! ! R16 R(11,20) 1.0824 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3954 -DE/DX = 0.0 ! ! R18 R(12,19) 1.0866 -DE/DX = 0.0 ! ! R19 R(13,14) 1.3958 -DE/DX = 0.0 ! ! R20 R(13,18) 1.0865 -DE/DX = 0.0 ! ! R21 R(14,15) 1.3937 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0866 -DE/DX = 0.0 ! ! R23 R(15,16) 1.0828 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0819 -DE/DX = 0.0 ! ! R25 R(21,23) 1.423 -DE/DX = 0.0 ! ! R26 R(21,27) 1.3764 -DE/DX = 0.0 ! ! R27 R(23,24) 1.0822 -DE/DX = 0.0 ! ! R28 R(23,25) 1.371 -DE/DX = 0.0 ! ! R29 R(25,26) 1.3696 -DE/DX = 0.0 ! ! R30 R(26,27) 1.4227 -DE/DX = 0.0 ! ! R31 R(26,29) 1.0821 -DE/DX = 0.0 ! ! R32 R(27,28) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 125.5894 -DE/DX = 0.0 ! ! A2 A(2,1,8) 127.5902 -DE/DX = 0.0 ! ! A3 A(3,1,8) 106.8162 -DE/DX = 0.0 ! ! A4 A(1,3,4) 110.4213 -DE/DX = 0.0 ! ! A5 A(1,3,10) 124.879 -DE/DX = 0.0 ! ! A6 A(4,3,10) 124.6917 -DE/DX = 0.0 ! ! A7 A(3,4,5) 125.5314 -DE/DX = 0.0 ! ! A8 A(3,4,6) 106.8304 -DE/DX = 0.0 ! ! A9 A(5,4,6) 127.6319 -DE/DX = 0.0 ! ! A10 A(4,6,7) 117.8778 -DE/DX = 0.0 ! ! A11 A(4,6,8) 107.786 -DE/DX = 0.0 ! ! A12 A(4,6,23) 98.9414 -DE/DX = 0.0 ! ! A13 A(7,6,8) 125.5999 -DE/DX = 0.0 ! ! A14 A(7,6,23) 100.203 -DE/DX = 0.0 ! ! A15 A(8,6,23) 100.2947 -DE/DX = 0.0 ! ! A16 A(1,8,6) 107.9197 -DE/DX = 0.0 ! ! A17 A(1,8,9) 117.9521 -DE/DX = 0.0 ! ! A18 A(1,8,26) 98.9025 -DE/DX = 0.0 ! ! A19 A(6,8,9) 125.6631 -DE/DX = 0.0 ! ! A20 A(6,8,26) 99.7944 -DE/DX = 0.0 ! ! A21 A(9,8,26) 100.2633 -DE/DX = 0.0 ! ! A22 A(3,10,11) 120.0139 -DE/DX = 0.0 ! ! A23 A(3,10,15) 119.914 -DE/DX = 0.0 ! ! A24 A(11,10,15) 120.0721 -DE/DX = 0.0 ! ! A25 A(10,11,12) 119.6187 -DE/DX = 0.0 ! ! A26 A(10,11,20) 119.8327 -DE/DX = 0.0 ! ! A27 A(12,11,20) 120.5419 -DE/DX = 0.0 ! ! A28 A(11,12,13) 120.5746 -DE/DX = 0.0 ! ! A29 A(11,12,19) 119.2582 -DE/DX = 0.0 ! ! A30 A(13,12,19) 120.1662 -DE/DX = 0.0 ! ! A31 A(12,13,14) 119.5168 -DE/DX = 0.0 ! ! A32 A(12,13,18) 120.25 -DE/DX = 0.0 ! ! A33 A(14,13,18) 120.2332 -DE/DX = 0.0 ! ! A34 A(13,14,15) 120.5094 -DE/DX = 0.0 ! ! A35 A(13,14,17) 120.1819 -DE/DX = 0.0 ! ! A36 A(15,14,17) 119.308 -DE/DX = 0.0 ! ! A37 A(10,15,14) 119.7028 -DE/DX = 0.0 ! ! A38 A(10,15,16) 119.8562 -DE/DX = 0.0 ! ! A39 A(14,15,16) 120.4361 -DE/DX = 0.0 ! ! A40 A(22,21,23) 125.4678 -DE/DX = 0.0 ! ! A41 A(22,21,27) 128.1086 -DE/DX = 0.0 ! ! A42 A(23,21,27) 105.8636 -DE/DX = 0.0 ! ! A43 A(6,23,21) 98.4821 -DE/DX = 0.0 ! ! A44 A(6,23,24) 105.6442 -DE/DX = 0.0 ! ! A45 A(6,23,25) 91.6308 -DE/DX = 0.0 ! ! A46 A(21,23,24) 128.8585 -DE/DX = 0.0 ! ! A47 A(21,23,25) 108.2051 -DE/DX = 0.0 ! ! A48 A(24,23,25) 115.2864 -DE/DX = 0.0 ! ! A49 A(23,25,26) 103.6853 -DE/DX = 0.0 ! ! A50 A(8,26,25) 91.5378 -DE/DX = 0.0 ! ! A51 A(8,26,27) 97.8875 -DE/DX = 0.0 ! ! A52 A(8,26,29) 105.8293 -DE/DX = 0.0 ! ! A53 A(25,26,27) 108.2676 -DE/DX = 0.0 ! ! A54 A(25,26,29) 115.3366 -DE/DX = 0.0 ! ! A55 A(27,26,29) 129.0104 -DE/DX = 0.0 ! ! A56 A(21,27,26) 105.892 -DE/DX = 0.0 ! ! A57 A(21,27,28) 128.1161 -DE/DX = 0.0 ! ! A58 A(26,27,28) 125.449 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 175.8351 -DE/DX = 0.0 ! ! D2 D(2,1,3,10) -5.1505 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) -4.8707 -DE/DX = 0.0 ! ! D4 D(8,1,3,10) 174.1436 -DE/DX = 0.0 ! ! D5 D(2,1,8,6) -177.5235 -DE/DX = 0.0 ! ! D6 D(2,1,8,9) -27.6113 -DE/DX = 0.0 ! ! D7 D(2,1,8,26) 79.084 -DE/DX = 0.0 ! ! D8 D(3,1,8,6) 3.2009 -DE/DX = 0.0 ! ! D9 D(3,1,8,9) 153.1132 -DE/DX = 0.0 ! ! D10 D(3,1,8,26) -100.1915 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) -176.2529 -DE/DX = 0.0 ! ! D12 D(1,3,4,6) 4.6043 -DE/DX = 0.0 ! ! D13 D(10,3,4,5) 4.7306 -DE/DX = 0.0 ! ! D14 D(10,3,4,6) -174.4122 -DE/DX = 0.0 ! ! D15 D(1,3,10,11) 40.4214 -DE/DX = 0.0 ! ! D16 D(1,3,10,15) -139.6287 -DE/DX = 0.0 ! ! D17 D(4,3,10,11) -140.7021 -DE/DX = 0.0 ! ! D18 D(4,3,10,15) 39.2478 -DE/DX = 0.0 ! ! D19 D(3,4,6,7) -151.9375 -DE/DX = 0.0 ! ! D20 D(3,4,6,8) -2.4751 -DE/DX = 0.0 ! ! D21 D(3,4,6,23) 101.4388 -DE/DX = 0.0 ! ! D22 D(5,4,6,7) 28.9433 -DE/DX = 0.0 ! ! D23 D(5,4,6,8) 178.4057 -DE/DX = 0.0 ! ! D24 D(5,4,6,23) -77.6804 -DE/DX = 0.0 ! ! D25 D(4,6,8,1) -0.442 -DE/DX = 0.0 ! ! D26 D(4,6,8,9) -147.4131 -DE/DX = 0.0 ! ! D27 D(4,6,8,26) 102.3183 -DE/DX = 0.0 ! ! D28 D(7,6,8,1) 146.0279 -DE/DX = 0.0 ! ! D29 D(7,6,8,9) -0.9431 -DE/DX = 0.0 ! ! D30 D(7,6,8,26) -111.2117 -DE/DX = 0.0 ! ! D31 D(23,6,8,1) -103.3958 -DE/DX = 0.0 ! ! D32 D(23,6,8,9) 109.6331 -DE/DX = 0.0 ! ! D33 D(23,6,8,26) -0.6355 -DE/DX = 0.0 ! ! D34 D(4,6,23,21) 178.4344 -DE/DX = 0.0 ! ! D35 D(4,6,23,24) 43.967 -DE/DX = 0.0 ! ! D36 D(4,6,23,25) -72.8877 -DE/DX = 0.0 ! ! D37 D(7,6,23,21) 57.8196 -DE/DX = 0.0 ! ! D38 D(7,6,23,24) -76.6478 -DE/DX = 0.0 ! ! D39 D(7,6,23,25) 166.4976 -DE/DX = 0.0 ! ! D40 D(8,6,23,21) -71.5146 -DE/DX = 0.0 ! ! D41 D(8,6,23,24) 154.018 -DE/DX = 0.0 ! ! D42 D(8,6,23,25) 37.1634 -DE/DX = 0.0 ! ! D43 D(1,8,26,25) 74.2076 -DE/DX = 0.0 ! ! D44 D(1,8,26,27) -177.1124 -DE/DX = 0.0 ! ! D45 D(1,8,26,29) -42.7014 -DE/DX = 0.0 ! ! D46 D(6,8,26,25) -35.8572 -DE/DX = 0.0 ! ! D47 D(6,8,26,27) 72.8228 -DE/DX = 0.0 ! ! D48 D(6,8,26,29) -152.7662 -DE/DX = 0.0 ! ! D49 D(9,8,26,25) -165.0935 -DE/DX = 0.0 ! ! D50 D(9,8,26,27) -56.4135 -DE/DX = 0.0 ! ! D51 D(9,8,26,29) 77.9975 -DE/DX = 0.0 ! ! D52 D(3,10,11,12) -179.6473 -DE/DX = 0.0 ! ! D53 D(3,10,11,20) -0.582 -DE/DX = 0.0 ! ! D54 D(15,10,11,12) 0.4029 -DE/DX = 0.0 ! ! D55 D(15,10,11,20) 179.4682 -DE/DX = 0.0 ! ! D56 D(3,10,15,14) -179.6586 -DE/DX = 0.0 ! ! D57 D(3,10,15,16) -0.4529 -DE/DX = 0.0 ! ! D58 D(11,10,15,14) 0.2912 -DE/DX = 0.0 ! ! D59 D(11,10,15,16) 179.497 -DE/DX = 0.0 ! ! D60 D(10,11,12,13) -0.728 -DE/DX = 0.0 ! ! D61 D(10,11,12,19) 179.6312 -DE/DX = 0.0 ! ! D62 D(20,11,12,13) -179.7866 -DE/DX = 0.0 ! ! D63 D(20,11,12,19) 0.5726 -DE/DX = 0.0 ! ! D64 D(11,12,13,14) 0.3536 -DE/DX = 0.0 ! ! D65 D(11,12,13,18) -179.601 -DE/DX = 0.0 ! ! D66 D(19,12,13,14) 179.9912 -DE/DX = 0.0 ! ! D67 D(19,12,13,18) 0.0365 -DE/DX = 0.0 ! ! D68 D(12,13,14,15) 0.351 -DE/DX = 0.0 ! ! D69 D(12,13,14,17) -179.9655 -DE/DX = 0.0 ! ! D70 D(18,13,14,15) -179.6943 -DE/DX = 0.0 ! ! D71 D(18,13,14,17) -0.0109 -DE/DX = 0.0 ! ! D72 D(13,14,15,10) -0.671 -DE/DX = 0.0 ! ! D73 D(13,14,15,16) -179.8721 -DE/DX = 0.0 ! ! D74 D(17,14,15,10) 179.6428 -DE/DX = 0.0 ! ! D75 D(17,14,15,16) 0.4417 -DE/DX = 0.0 ! ! D76 D(22,21,23,6) -94.8775 -DE/DX = 0.0 ! ! D77 D(22,21,23,24) 23.1753 -DE/DX = 0.0 ! ! D78 D(22,21,23,25) 170.572 -DE/DX = 0.0 ! ! D79 D(27,21,23,6) 77.1031 -DE/DX = 0.0 ! ! D80 D(27,21,23,24) -164.8441 -DE/DX = 0.0 ! ! D81 D(27,21,23,25) -17.4474 -DE/DX = 0.0 ! ! D82 D(22,21,27,26) 171.8165 -DE/DX = 0.0 ! ! D83 D(22,21,27,28) -0.007 -DE/DX = 0.0 ! ! D84 D(23,21,27,26) 0.1191 -DE/DX = 0.0 ! ! D85 D(23,21,27,28) -171.7044 -DE/DX = 0.0 ! ! D86 D(6,23,25,26) -71.7703 -DE/DX = 0.0 ! ! D87 D(21,23,25,26) 27.7094 -DE/DX = 0.0 ! ! D88 D(24,23,25,26) -179.9386 -DE/DX = 0.0 ! ! D89 D(23,25,26,8) 71.1827 -DE/DX = 0.0 ! ! D90 D(23,25,26,27) -27.6428 -DE/DX = 0.0 ! ! D91 D(23,25,26,29) 179.5207 -DE/DX = 0.0 ! ! D92 D(8,26,27,21) -76.9897 -DE/DX = 0.0 ! ! D93 D(8,26,27,28) 95.1153 -DE/DX = 0.0 ! ! D94 D(25,26,27,21) 17.2691 -DE/DX = 0.0 ! ! D95 D(25,26,27,28) -170.6259 -DE/DX = 0.0 ! ! D96 D(29,26,27,21) 165.1948 -DE/DX = 0.0 ! ! D97 D(29,26,27,28) -22.7001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.000000 2 8 0 0.000000 0.000000 1.215235 3 7 0 1.151020 -0.000000 -0.823727 4 6 0 0.782879 -0.096293 -2.186369 5 8 0 1.553559 -0.183789 -3.121446 6 6 0 -0.709931 -0.047352 -2.235770 7 1 0 -1.205687 -0.547450 -3.057476 8 6 0 -1.182407 0.017599 -0.910354 9 1 0 -2.107451 -0.411675 -0.548618 10 6 0 2.492587 0.105049 -0.350687 11 6 0 2.882543 -0.578915 0.807079 12 6 0 4.194185 -0.464492 1.266296 13 6 0 5.123393 0.312795 0.573815 14 6 0 4.730200 0.985807 -0.584103 15 6 0 3.418665 0.891985 -1.046223 16 1 0 3.115450 1.412912 -1.945764 17 1 0 5.445060 1.593625 -1.132115 18 1 0 6.145777 0.393066 0.932807 19 1 0 4.488912 -0.993032 2.168832 20 1 0 2.161281 -1.179235 1.346546 21 6 0 -2.375870 2.010978 -2.908653 22 1 0 -2.956336 1.853811 -3.808007 23 6 0 -0.955389 1.985922 -2.827817 24 1 0 -0.227714 2.151552 -3.611491 25 8 0 -0.589167 2.433040 -1.584604 26 6 0 -1.659545 2.107186 -0.794775 27 6 0 -2.825351 2.086617 -1.609902 28 1 0 -3.841873 2.002956 -1.249095 29 1 0 -1.563066 2.374663 0.249265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.215235 0.000000 3 N 1.415405 2.341413 0.000000 4 C 2.324302 3.491859 1.414777 0.000000 5 O 3.491526 4.610220 2.339943 1.214897 0.000000 6 C 2.346255 3.523590 2.336503 1.494429 2.434425 7 H 3.331898 4.473192 3.292933 2.217378 2.783843 8 C 1.492361 2.432391 2.335100 2.345961 3.523492 9 H 2.216260 2.778850 3.295875 3.337020 4.480443 10 C 2.519326 2.945528 1.426395 2.516618 2.939780 11 C 3.048864 2.968297 2.448028 3.688122 4.166010 12 C 4.405729 4.220136 3.720860 4.867594 5.128741 13 C 5.164906 5.172854 4.222642 5.160041 5.161905 14 C 4.867010 5.155989 3.720183 4.395399 4.230498 15 C 3.684765 4.194890 2.446907 3.037103 2.990395 16 H 3.935524 4.657711 2.667260 2.788633 2.524121 17 H 5.785326 6.139900 4.590591 5.069833 4.718095 18 H 6.228579 6.164806 5.309191 6.223295 6.152902 19 H 5.083333 4.695295 4.591628 5.788488 6.103951 20 H 2.806228 2.465558 2.668578 3.943887 4.617705 21 C 4.260170 5.166744 4.563978 3.865227 4.505851 22 H 5.165022 6.116331 5.404897 4.518223 4.996232 23 C 3.585136 4.604663 3.520969 2.787230 3.329968 24 H 4.209976 5.289453 3.781760 2.846942 2.977734 25 O 2.962730 3.755782 3.086563 2.939754 3.714964 26 C 2.797497 3.351785 3.512883 3.571734 4.581049 27 C 3.863724 4.507547 4.558900 4.256375 5.158911 28 H 4.509109 4.984450 5.396458 5.164655 6.115411 29 H 2.853827 3.002549 3.762525 4.188244 5.255542 6 7 8 9 10 6 C 0.000000 7 H 1.082161 0.000000 8 C 1.408609 2.220350 0.000000 9 H 2.220872 2.669453 1.082052 0.000000 10 C 3.719259 4.629221 3.718394 4.633198 0.000000 11 C 4.737865 5.625780 4.453002 5.173580 1.400106 12 C 6.040598 6.918129 5.820477 6.557996 2.415460 13 C 6.484685 7.347350 6.484829 7.353218 2.796248 14 C 5.778447 6.610840 6.000232 6.979089 2.416016 15 C 4.398032 5.244211 4.685389 5.699570 1.400236 16 H 4.104877 4.873515 4.635789 5.706122 2.154701 17 H 6.464888 7.247321 6.815889 7.835950 3.397585 18 H 7.565354 8.417301 7.565745 8.423657 3.882797 19 H 6.879157 7.742177 6.531969 7.157829 3.396921 20 H 4.728426 5.579520 4.207881 4.733167 2.154008 21 C 2.732187 2.817273 3.064491 3.392795 5.820448 22 H 3.336568 3.064983 3.861980 4.059144 6.685954 23 C 2.131894 2.556046 2.757262 3.502923 4.643532 24 H 2.638242 2.923692 3.572300 4.414151 4.713921 25 O 2.567284 3.381239 2.576995 3.386866 4.054540 26 C 2.760484 3.517513 2.146484 2.570190 4.630979 27 C 3.069289 3.414248 2.733033 2.807698 5.813148 28 H 3.871221 4.089534 3.336038 3.054396 6.673423 29 H 3.573429 4.427301 2.654311 2.949008 4.686087 11 12 13 14 15 11 C 0.000000 12 C 1.394409 0.000000 13 C 2.423008 1.395397 0.000000 14 C 2.792415 2.411360 1.395822 0.000000 15 C 2.426047 2.790915 2.421999 1.393729 0.000000 16 H 3.405844 3.873713 3.404464 2.154985 1.082811 17 H 3.879033 3.398957 2.157357 1.086639 2.146148 18 H 3.407235 2.157622 1.086549 2.157827 3.406261 19 H 2.146226 1.086641 2.156810 3.398922 3.877537 20 H 1.082417 2.156384 3.405492 3.874811 3.405335 21 C 6.940109 8.168462 8.440992 7.546571 6.188491 22 H 7.830050 9.069345 9.319716 8.380323 7.013786 23 C 5.875422 7.020285 7.163940 6.193577 4.848002 24 H 6.054165 7.084468 7.037908 5.924943 4.632838 25 O 5.181196 6.277243 6.464329 5.602780 4.327519 26 C 5.514675 6.717715 7.148505 6.490818 5.227634 27 C 6.747364 8.003409 8.431939 7.703921 6.382211 28 H 7.490773 8.774607 9.303528 8.657785 7.347845 29 H 5.366397 6.499315 7.004667 6.498356 5.356703 16 17 18 19 20 16 H 0.000000 17 H 2.474220 0.000000 18 H 4.302225 2.489226 0.000000 19 H 4.960330 4.301309 2.488820 0.000000 20 H 4.297554 4.961423 4.303430 2.475620 0.000000 21 C 5.607087 8.031015 9.486459 9.051528 6.990702 22 H 6.366233 8.821085 10.366173 9.962873 7.871391 23 C 4.204531 6.632876 8.191827 7.967501 6.095667 24 H 3.807490 6.216024 8.022737 8.096117 6.433006 25 O 3.859441 6.109112 7.473842 7.184228 5.404178 26 C 4.960581 7.131125 8.175927 7.496522 5.475813 27 C 5.988305 8.298856 9.477057 8.789853 6.653787 28 H 7.016968 9.296685 10.349183 9.490003 7.273346 29 H 5.256580 7.185545 7.988755 7.186971 5.263552 21 22 23 24 25 21 C 0.000000 22 H 1.081887 0.000000 23 C 1.423000 2.232043 0.000000 24 H 2.264578 2.751844 1.082168 0.000000 25 O 2.263526 3.298866 1.370989 2.078017 0.000000 26 C 2.234022 3.290203 2.154948 3.160062 1.369569 27 C 1.376411 2.214277 2.233879 3.279983 2.263000 28 H 2.214354 2.711909 3.290053 4.320317 3.298127 29 H 3.281060 4.321335 3.160509 4.091256 2.077248 26 27 28 29 26 C 0.000000 27 C 1.422659 0.000000 28 H 2.231553 1.081896 0.000000 29 H 1.082067 2.265576 2.752491 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298982 1.349622 0.433622 2 8 0 0.124211 2.427695 0.065569 3 7 0 0.460313 0.160046 0.542031 4 6 0 -0.326717 -0.879650 1.090856 5 8 0 0.068191 -1.996046 1.362299 6 6 0 -1.711949 -0.339791 1.242523 7 1 0 -2.333936 -0.754814 2.024802 8 6 0 -1.694718 1.009259 0.837620 9 1 0 -2.311010 1.798755 1.247152 10 6 0 1.820275 0.020482 0.135057 11 6 0 2.734822 1.051211 0.383044 12 6 0 4.060621 0.909133 -0.024936 13 6 0 4.485665 -0.256382 -0.663721 14 6 0 3.570637 -1.283408 -0.900914 15 6 0 2.239197 -1.148739 -0.511539 16 1 0 1.530822 -1.947045 -0.694275 17 1 0 3.890058 -2.195898 -1.397015 18 1 0 5.521495 -0.364124 -0.973617 19 1 0 4.764071 1.715249 0.165128 20 1 0 2.404886 1.956929 0.875430 21 6 0 -3.932723 -0.751394 -0.294874 22 1 0 -4.737430 -1.281297 0.197193 23 6 0 -2.607764 -1.240090 -0.469771 24 1 0 -2.257300 -2.263903 -0.478147 25 8 0 -1.944567 -0.387177 -1.313762 26 6 0 -2.567603 0.815972 -1.113817 27 6 0 -3.906331 0.562348 -0.704621 28 1 0 -4.685393 1.307099 -0.610242 29 1 0 -2.177713 1.641501 -1.694642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0192437 0.2883429 0.2628397 B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C O,1,B1 N,1,B2,2,A1 C,3,B3,1,A2,2,D1,0 O,4,B4,3,A3,1,D2,0 C,4,B5,5,A4,3,D3,0 H,6,B6,4,A5,5,D4,0 C,1,B7,2,A6,3,D5,0 H,8,B8,1,A7,2,D6,0 C,3,B9,1,A8,2,D7,0 C,10,B10,3,A9,1,D8,0 C,11,B11,10,A10,3,D9,0 C,12,B12,11,A11,10,D10,0 C,13,B13,12,A12,11,D11,0 C,10,B14,3,A13,1,D12,0 H,15,B15,10,A14,3,D13,0 H,14,B16,15,A15,10,D14,0 H,13,B17,12,A16,11,D15,0 H,12,B18,11,A17,10,D16,0 H,11,B19,10,A18,3,D17,0 C,1,B20,2,A19,3,D18,0 H,21,B21,1,A20,2,D19,0 C,21,B22,22,A21,1,D20,0 H,23,B23,21,A22,22,D21,0 O,23,B24,21,A23,22,D22,0 C,25,B25,23,A24,21,D23,0 C,21,B26,22,A25,23,D24,0 H,27,B27,21,A26,22,D25,0 H,26,B28,27,A27,21,D26,0 Variables: B1=1.21523525 B2=1.41540541 B3=1.41477662 B4=1.21489656 B5=1.49442909 B6=1.08216096 B7=1.49236066 B8=1.08205186 B9=1.42639496 B10=1.40010572 B11=1.39440913 B12=1.3953974 B13=1.39582204 B14=1.40023562 B15=1.08281118 B16=1.08663884 B17=1.08654851 B18=1.08664126 B19=1.08241713 B20=4.26016999 B21=1.08188746 B22=1.42300003 B23=1.0821683 B24=1.3709893 B25=1.36956905 B26=1.37641098 B27=1.08189604 B28=1.08206748 A1=125.5893804 A2=110.4212977 A3=125.5313816 A4=127.6319235 A5=117.8778015 A6=127.5901919 A7=117.9520969 A8=124.8790285 A9=120.0139268 A10=119.6187397 A11=120.5746409 A12=119.5167651 A13=119.913993 A14=119.856249 A15=119.3079504 A16=120.249987 A17=119.2582239 A18=119.8326771 A19=133.0593108 A20=142.9593684 A21=125.4678289 A22=128.8585305 A23=108.2051134 A24=103.6852844 A25=128.1085604 A26=128.1161025 A27=129.0104296 D1=175.8351414 D2=-176.2528546 D3=178.9640096 D4=28.94332363 D5=-179.1472624 D6=-27.61125273 D7=-5.15054865 D8=40.42140958 D9=-179.6473207 D10=-0.72802634 D11=0.35364791 D12=-139.6287238 D13=-0.45285787 D14=179.6427881 D15=-179.6010058 D16=179.6311792 D17=-0.58199433 D18=-139.7548432 D19=-130.5790478 D20=73.3407654 D21=23.17525508 D22=170.5719815 D23=27.70943393 D24=-170.1803409 D25=-0.00698391 D26=165.1948349 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FTS\RB3LYP\6-31G(d)\C14H11N1O3\BESSELMAN\08-Apr-2 024\0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectiv ity FREQ\\C14H11O3N exo transition state (B3LYP/6-31G(d))\\0,1\C,0.,0. ,0.\O,0.,0.,1.215235253\N,1.1510199095,0.,-0.8237266762\C,0.7828790676 ,-0.0962926577,-2.1863685652\O,1.5535589624,-0.1837894382,-3.121446354 5\C,-0.7099312463,-0.0473522625,-2.2357701675\H,-1.2056872773,-0.54745 02598,-3.0574758951\C,-1.1824067821,0.0175991527,-0.9103542211\H,-2.10 74510361,-0.4116751095,-0.5486181885\C,2.4925865428,0.1050487077,-0.35 06872223\C,2.8825429915,-0.5789153239,0.8070792524\C,4.1941846863,-0.4 644921786,1.2662962336\C,5.1233927389,0.312795238,0.5738147827\C,4.730 200097,0.9858067313,-0.5841032804\C,3.4186649937,0.8919851665,-1.04622 26203\H,3.1154497599,1.4129122812,-1.9457644587\H,5.4450597044,1.59362 5244,-1.132114571\H,6.1457765067,0.3930662158,0.9328073446\H,4.4889122 793,-0.9930315937,2.168832086\H,2.161281201,-1.1792348796,1.3465462979 \C,-2.3758698221,2.0109775343,-2.9086526528\H,-2.9563357707,1.85381090 77,-3.8080070947\C,-0.9553886133,1.9859222428,-2.8278166345\H,-0.22771 4304,2.1515519233,-3.6114907633\O,-0.5891666307,2.4330403846,-1.584603 6672\C,-1.6595447532,2.107186496,-0.7947750179\C,-2.8253507799,2.08661 73752,-1.6099022279\H,-3.8418732267,2.0029563041,-1.2490948166\H,-1.56 30663309,2.3746625145,0.2492645006\\Version=ES64L-G16RevC.01\State=1-A \HF=-820.4697631\RMSD=9.463e-09\RMSF=1.087e-05\Dipole=-1.3917433,0.562 346,-0.5080633\Quadrupole=10.2974798,-4.041288,-6.2561918,-0.1776621,7 .1696744,-3.1226034\PG=C01 [X(C14H11N1O3)]\\@ The archive entry for this job was punched. There was a great rattling of the words for the fewness of ideas. -- Charles Baxter in Gryphon Job cpu time: 0 days 0 hours 4 minutes 4.7 seconds. Elapsed time: 0 days 0 hours 4 minutes 5.4 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 8 09:36:22 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 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=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/128792/Gau-186304.chk" ----------------------------------------------- C14H11O3N exo transition state (B3LYP/6-31G(d)) ----------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. O,0,0.,0.,1.215235253 N,0,1.1510199095,0.,-0.8237266762 C,0,0.7828790676,-0.0962926577,-2.1863685652 O,0,1.5535589624,-0.1837894382,-3.1214463545 C,0,-0.7099312463,-0.0473522625,-2.2357701675 H,0,-1.2056872773,-0.5474502598,-3.0574758951 C,0,-1.1824067821,0.0175991527,-0.9103542211 H,0,-2.1074510361,-0.4116751095,-0.5486181885 C,0,2.4925865428,0.1050487077,-0.3506872223 C,0,2.8825429915,-0.5789153239,0.8070792524 C,0,4.1941846863,-0.4644921786,1.2662962336 C,0,5.1233927389,0.312795238,0.5738147827 C,0,4.730200097,0.9858067313,-0.5841032804 C,0,3.4186649937,0.8919851665,-1.0462226203 H,0,3.1154497599,1.4129122812,-1.9457644587 H,0,5.4450597044,1.593625244,-1.132114571 H,0,6.1457765067,0.3930662158,0.9328073446 H,0,4.4889122793,-0.9930315937,2.168832086 H,0,2.161281201,-1.1792348796,1.3465462979 C,0,-2.3758698221,2.0109775343,-2.9086526528 H,0,-2.9563357707,1.8538109077,-3.8080070947 C,0,-0.9553886133,1.9859222428,-2.8278166345 H,0,-0.227714304,2.1515519233,-3.6114907633 O,0,-0.5891666307,2.4330403846,-1.5846036672 C,0,-1.6595447532,2.107186496,-0.7947750179 C,0,-2.8253507799,2.0866173752,-1.6099022279 H,0,-3.8418732267,2.0029563041,-1.2490948166 H,0,-1.5630663309,2.3746625145,0.2492645006 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2152 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4154 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4924 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.4148 calculate D2E/DX2 analytically ! ! R5 R(3,10) 1.4264 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.2149 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4944 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0822 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.4086 calculate D2E/DX2 analytically ! ! R10 R(6,23) 2.1319 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0821 calculate D2E/DX2 analytically ! ! R12 R(8,26) 2.1465 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.4001 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.4002 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3944 calculate D2E/DX2 analytically ! ! R16 R(11,20) 1.0824 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.3954 calculate D2E/DX2 analytically ! ! R18 R(12,19) 1.0866 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.3958 calculate D2E/DX2 analytically ! ! R20 R(13,18) 1.0865 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.3937 calculate D2E/DX2 analytically ! ! R22 R(14,17) 1.0866 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.0828 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0819 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.423 calculate D2E/DX2 analytically ! ! R26 R(21,27) 1.3764 calculate D2E/DX2 analytically ! ! R27 R(23,24) 1.0822 calculate D2E/DX2 analytically ! ! R28 R(23,25) 1.371 calculate D2E/DX2 analytically ! ! R29 R(25,26) 1.3696 calculate D2E/DX2 analytically ! ! R30 R(26,27) 1.4227 calculate D2E/DX2 analytically ! ! R31 R(26,29) 1.0821 calculate D2E/DX2 analytically ! ! R32 R(27,28) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 125.5894 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 127.5902 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 106.8162 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 110.4213 calculate D2E/DX2 analytically ! ! A5 A(1,3,10) 124.879 calculate D2E/DX2 analytically ! ! A6 A(4,3,10) 124.6917 calculate D2E/DX2 analytically ! ! A7 A(3,4,5) 125.5314 calculate D2E/DX2 analytically ! ! A8 A(3,4,6) 106.8304 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 127.6319 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 117.8778 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 107.786 calculate D2E/DX2 analytically ! ! A12 A(4,6,23) 98.9414 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 125.5999 calculate D2E/DX2 analytically ! ! A14 A(7,6,23) 100.203 calculate D2E/DX2 analytically ! ! A15 A(8,6,23) 100.2947 calculate D2E/DX2 analytically ! ! A16 A(1,8,6) 107.9197 calculate D2E/DX2 analytically ! ! A17 A(1,8,9) 117.9521 calculate D2E/DX2 analytically ! ! A18 A(1,8,26) 98.9025 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 125.6631 calculate D2E/DX2 analytically ! ! A20 A(6,8,26) 99.7944 calculate D2E/DX2 analytically ! ! A21 A(9,8,26) 100.2633 calculate D2E/DX2 analytically ! ! A22 A(3,10,11) 120.0139 calculate D2E/DX2 analytically ! ! A23 A(3,10,15) 119.914 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 120.0721 calculate D2E/DX2 analytically ! ! A25 A(10,11,12) 119.6187 calculate D2E/DX2 analytically ! ! A26 A(10,11,20) 119.8327 calculate D2E/DX2 analytically ! ! A27 A(12,11,20) 120.5419 calculate D2E/DX2 analytically ! ! A28 A(11,12,13) 120.5746 calculate D2E/DX2 analytically ! ! A29 A(11,12,19) 119.2582 calculate D2E/DX2 analytically ! ! A30 A(13,12,19) 120.1662 calculate D2E/DX2 analytically ! ! A31 A(12,13,14) 119.5168 calculate D2E/DX2 analytically ! ! A32 A(12,13,18) 120.25 calculate D2E/DX2 analytically ! ! A33 A(14,13,18) 120.2332 calculate D2E/DX2 analytically ! ! A34 A(13,14,15) 120.5094 calculate D2E/DX2 analytically ! ! A35 A(13,14,17) 120.1819 calculate D2E/DX2 analytically ! ! A36 A(15,14,17) 119.308 calculate D2E/DX2 analytically ! ! A37 A(10,15,14) 119.7028 calculate D2E/DX2 analytically ! ! A38 A(10,15,16) 119.8562 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 120.4361 calculate D2E/DX2 analytically ! ! A40 A(22,21,23) 125.4678 calculate D2E/DX2 analytically ! ! A41 A(22,21,27) 128.1086 calculate D2E/DX2 analytically ! ! A42 A(23,21,27) 105.8636 calculate D2E/DX2 analytically ! ! A43 A(6,23,21) 98.4821 calculate D2E/DX2 analytically ! ! A44 A(6,23,24) 105.6442 calculate D2E/DX2 analytically ! ! A45 A(6,23,25) 91.6308 calculate D2E/DX2 analytically ! ! A46 A(21,23,24) 128.8585 calculate D2E/DX2 analytically ! ! A47 A(21,23,25) 108.2051 calculate D2E/DX2 analytically ! ! A48 A(24,23,25) 115.2864 calculate D2E/DX2 analytically ! ! A49 A(23,25,26) 103.6853 calculate D2E/DX2 analytically ! ! A50 A(8,26,25) 91.5378 calculate D2E/DX2 analytically ! ! A51 A(8,26,27) 97.8875 calculate D2E/DX2 analytically ! ! A52 A(8,26,29) 105.8293 calculate D2E/DX2 analytically ! ! A53 A(25,26,27) 108.2676 calculate D2E/DX2 analytically ! ! A54 A(25,26,29) 115.3366 calculate D2E/DX2 analytically ! ! A55 A(27,26,29) 129.0104 calculate D2E/DX2 analytically ! ! A56 A(21,27,26) 105.892 calculate D2E/DX2 analytically ! ! A57 A(21,27,28) 128.1161 calculate D2E/DX2 analytically ! ! A58 A(26,27,28) 125.449 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 175.8351 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,10) -5.1505 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) -4.8707 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,10) 174.1436 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,6) -177.5235 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,9) -27.6113 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,26) 79.084 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,6) 3.2009 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,9) 153.1132 calculate D2E/DX2 analytically ! ! D10 D(3,1,8,26) -100.1915 calculate D2E/DX2 analytically ! ! D11 D(1,3,4,5) -176.2529 calculate D2E/DX2 analytically ! ! D12 D(1,3,4,6) 4.6043 calculate D2E/DX2 analytically ! ! D13 D(10,3,4,5) 4.7306 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,6) -174.4122 calculate D2E/DX2 analytically ! ! D15 D(1,3,10,11) 40.4214 calculate D2E/DX2 analytically ! ! D16 D(1,3,10,15) -139.6287 calculate D2E/DX2 analytically ! ! D17 D(4,3,10,11) -140.7021 calculate D2E/DX2 analytically ! ! D18 D(4,3,10,15) 39.2478 calculate D2E/DX2 analytically ! ! D19 D(3,4,6,7) -151.9375 calculate D2E/DX2 analytically ! ! D20 D(3,4,6,8) -2.4751 calculate D2E/DX2 analytically ! ! D21 D(3,4,6,23) 101.4388 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,7) 28.9433 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,8) 178.4057 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,23) -77.6804 calculate D2E/DX2 analytically ! ! D25 D(4,6,8,1) -0.442 calculate D2E/DX2 analytically ! ! D26 D(4,6,8,9) -147.4131 calculate D2E/DX2 analytically ! ! D27 D(4,6,8,26) 102.3183 calculate D2E/DX2 analytically ! ! D28 D(7,6,8,1) 146.0279 calculate D2E/DX2 analytically ! ! D29 D(7,6,8,9) -0.9431 calculate D2E/DX2 analytically ! ! D30 D(7,6,8,26) -111.2117 calculate D2E/DX2 analytically ! ! D31 D(23,6,8,1) -103.3958 calculate D2E/DX2 analytically ! ! D32 D(23,6,8,9) 109.6331 calculate D2E/DX2 analytically ! ! D33 D(23,6,8,26) -0.6355 calculate D2E/DX2 analytically ! ! D34 D(4,6,23,21) 178.4344 calculate D2E/DX2 analytically ! ! D35 D(4,6,23,24) 43.967 calculate D2E/DX2 analytically ! ! D36 D(4,6,23,25) -72.8877 calculate D2E/DX2 analytically ! ! D37 D(7,6,23,21) 57.8196 calculate D2E/DX2 analytically ! ! D38 D(7,6,23,24) -76.6478 calculate D2E/DX2 analytically ! ! D39 D(7,6,23,25) 166.4976 calculate D2E/DX2 analytically ! ! D40 D(8,6,23,21) -71.5146 calculate D2E/DX2 analytically ! ! D41 D(8,6,23,24) 154.018 calculate D2E/DX2 analytically ! ! D42 D(8,6,23,25) 37.1634 calculate D2E/DX2 analytically ! ! D43 D(1,8,26,25) 74.2076 calculate D2E/DX2 analytically ! ! D44 D(1,8,26,27) -177.1124 calculate D2E/DX2 analytically ! ! D45 D(1,8,26,29) -42.7014 calculate D2E/DX2 analytically ! ! D46 D(6,8,26,25) -35.8572 calculate D2E/DX2 analytically ! ! D47 D(6,8,26,27) 72.8228 calculate D2E/DX2 analytically ! ! D48 D(6,8,26,29) -152.7662 calculate D2E/DX2 analytically ! ! D49 D(9,8,26,25) -165.0935 calculate D2E/DX2 analytically ! ! D50 D(9,8,26,27) -56.4135 calculate D2E/DX2 analytically ! ! D51 D(9,8,26,29) 77.9975 calculate D2E/DX2 analytically ! ! D52 D(3,10,11,12) -179.6473 calculate D2E/DX2 analytically ! ! D53 D(3,10,11,20) -0.582 calculate D2E/DX2 analytically ! ! D54 D(15,10,11,12) 0.4029 calculate D2E/DX2 analytically ! ! D55 D(15,10,11,20) 179.4682 calculate D2E/DX2 analytically ! ! D56 D(3,10,15,14) -179.6586 calculate D2E/DX2 analytically ! ! D57 D(3,10,15,16) -0.4529 calculate D2E/DX2 analytically ! ! D58 D(11,10,15,14) 0.2912 calculate D2E/DX2 analytically ! ! D59 D(11,10,15,16) 179.497 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,13) -0.728 calculate D2E/DX2 analytically ! ! D61 D(10,11,12,19) 179.6312 calculate D2E/DX2 analytically ! ! D62 D(20,11,12,13) -179.7866 calculate D2E/DX2 analytically ! ! D63 D(20,11,12,19) 0.5726 calculate D2E/DX2 analytically ! ! D64 D(11,12,13,14) 0.3536 calculate D2E/DX2 analytically ! ! D65 D(11,12,13,18) -179.601 calculate D2E/DX2 analytically ! ! D66 D(19,12,13,14) 179.9912 calculate D2E/DX2 analytically ! ! D67 D(19,12,13,18) 0.0365 calculate D2E/DX2 analytically ! ! D68 D(12,13,14,15) 0.351 calculate D2E/DX2 analytically ! ! D69 D(12,13,14,17) -179.9655 calculate D2E/DX2 analytically ! ! D70 D(18,13,14,15) -179.6943 calculate D2E/DX2 analytically ! ! D71 D(18,13,14,17) -0.0109 calculate D2E/DX2 analytically ! ! D72 D(13,14,15,10) -0.671 calculate D2E/DX2 analytically ! ! D73 D(13,14,15,16) -179.8721 calculate D2E/DX2 analytically ! ! D74 D(17,14,15,10) 179.6428 calculate D2E/DX2 analytically ! ! D75 D(17,14,15,16) 0.4417 calculate D2E/DX2 analytically ! ! D76 D(22,21,23,6) -94.8775 calculate D2E/DX2 analytically ! ! D77 D(22,21,23,24) 23.1753 calculate D2E/DX2 analytically ! ! D78 D(22,21,23,25) 170.572 calculate D2E/DX2 analytically ! ! D79 D(27,21,23,6) 77.1031 calculate D2E/DX2 analytically ! ! D80 D(27,21,23,24) -164.8441 calculate D2E/DX2 analytically ! ! D81 D(27,21,23,25) -17.4474 calculate D2E/DX2 analytically ! ! D82 D(22,21,27,26) 171.8165 calculate D2E/DX2 analytically ! ! D83 D(22,21,27,28) -0.007 calculate D2E/DX2 analytically ! ! D84 D(23,21,27,26) 0.1191 calculate D2E/DX2 analytically ! ! D85 D(23,21,27,28) -171.7044 calculate D2E/DX2 analytically ! ! D86 D(6,23,25,26) -71.7703 calculate D2E/DX2 analytically ! ! D87 D(21,23,25,26) 27.7094 calculate D2E/DX2 analytically ! ! D88 D(24,23,25,26) -179.9386 calculate D2E/DX2 analytically ! ! D89 D(23,25,26,8) 71.1827 calculate D2E/DX2 analytically ! ! D90 D(23,25,26,27) -27.6428 calculate D2E/DX2 analytically ! ! D91 D(23,25,26,29) 179.5207 calculate D2E/DX2 analytically ! ! D92 D(8,26,27,21) -76.9897 calculate D2E/DX2 analytically ! ! D93 D(8,26,27,28) 95.1153 calculate D2E/DX2 analytically ! ! D94 D(25,26,27,21) 17.2691 calculate D2E/DX2 analytically ! ! D95 D(25,26,27,28) -170.6259 calculate D2E/DX2 analytically ! ! D96 D(29,26,27,21) 165.1948 calculate D2E/DX2 analytically ! ! D97 D(29,26,27,28) -22.7001 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 0.000000 -0.000000 0.000000 2 8 0 -0.000000 -0.000000 1.215235 3 7 0 1.151020 -0.000000 -0.823727 4 6 0 0.782879 -0.096293 -2.186369 5 8 0 1.553559 -0.183789 -3.121446 6 6 0 -0.709931 -0.047352 -2.235770 7 1 0 -1.205687 -0.547450 -3.057476 8 6 0 -1.182407 0.017599 -0.910354 9 1 0 -2.107451 -0.411675 -0.548618 10 6 0 2.492587 0.105049 -0.350687 11 6 0 2.882543 -0.578915 0.807079 12 6 0 4.194185 -0.464492 1.266296 13 6 0 5.123393 0.312795 0.573815 14 6 0 4.730200 0.985807 -0.584103 15 6 0 3.418665 0.891985 -1.046223 16 1 0 3.115450 1.412912 -1.945764 17 1 0 5.445060 1.593625 -1.132115 18 1 0 6.145777 0.393066 0.932807 19 1 0 4.488912 -0.993032 2.168832 20 1 0 2.161281 -1.179235 1.346546 21 6 0 -2.375870 2.010978 -2.908653 22 1 0 -2.956336 1.853811 -3.808007 23 6 0 -0.955389 1.985922 -2.827817 24 1 0 -0.227714 2.151552 -3.611491 25 8 0 -0.589167 2.433040 -1.584604 26 6 0 -1.659545 2.107186 -0.794775 27 6 0 -2.825351 2.086617 -1.609902 28 1 0 -3.841873 2.002956 -1.249095 29 1 0 -1.563066 2.374663 0.249265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.215235 0.000000 3 N 1.415405 2.341413 0.000000 4 C 2.324302 3.491859 1.414777 0.000000 5 O 3.491526 4.610220 2.339943 1.214897 0.000000 6 C 2.346255 3.523590 2.336503 1.494429 2.434425 7 H 3.331898 4.473192 3.292933 2.217378 2.783843 8 C 1.492361 2.432391 2.335100 2.345961 3.523492 9 H 2.216260 2.778850 3.295875 3.337020 4.480443 10 C 2.519326 2.945528 1.426395 2.516618 2.939780 11 C 3.048864 2.968297 2.448028 3.688122 4.166010 12 C 4.405729 4.220136 3.720860 4.867594 5.128741 13 C 5.164906 5.172854 4.222642 5.160041 5.161905 14 C 4.867010 5.155989 3.720183 4.395399 4.230498 15 C 3.684765 4.194890 2.446907 3.037103 2.990395 16 H 3.935524 4.657711 2.667260 2.788633 2.524121 17 H 5.785326 6.139900 4.590591 5.069833 4.718095 18 H 6.228579 6.164806 5.309191 6.223295 6.152902 19 H 5.083333 4.695295 4.591628 5.788488 6.103951 20 H 2.806228 2.465558 2.668578 3.943887 4.617705 21 C 4.260170 5.166744 4.563978 3.865227 4.505851 22 H 5.165022 6.116331 5.404897 4.518223 4.996232 23 C 3.585136 4.604663 3.520969 2.787230 3.329968 24 H 4.209976 5.289453 3.781760 2.846942 2.977734 25 O 2.962730 3.755782 3.086563 2.939754 3.714964 26 C 2.797497 3.351785 3.512883 3.571734 4.581049 27 C 3.863724 4.507547 4.558900 4.256375 5.158911 28 H 4.509109 4.984450 5.396458 5.164655 6.115411 29 H 2.853827 3.002549 3.762525 4.188244 5.255542 6 7 8 9 10 6 C 0.000000 7 H 1.082161 0.000000 8 C 1.408609 2.220350 0.000000 9 H 2.220872 2.669453 1.082052 0.000000 10 C 3.719259 4.629221 3.718394 4.633198 0.000000 11 C 4.737865 5.625780 4.453002 5.173580 1.400106 12 C 6.040598 6.918129 5.820477 6.557996 2.415460 13 C 6.484685 7.347350 6.484829 7.353218 2.796248 14 C 5.778447 6.610840 6.000232 6.979089 2.416016 15 C 4.398032 5.244211 4.685389 5.699570 1.400236 16 H 4.104877 4.873515 4.635789 5.706122 2.154701 17 H 6.464888 7.247321 6.815889 7.835950 3.397585 18 H 7.565354 8.417301 7.565745 8.423657 3.882797 19 H 6.879157 7.742177 6.531969 7.157829 3.396921 20 H 4.728426 5.579520 4.207881 4.733167 2.154008 21 C 2.732187 2.817273 3.064491 3.392795 5.820448 22 H 3.336568 3.064983 3.861980 4.059144 6.685954 23 C 2.131894 2.556046 2.757262 3.502923 4.643532 24 H 2.638242 2.923692 3.572300 4.414151 4.713921 25 O 2.567284 3.381239 2.576995 3.386866 4.054540 26 C 2.760484 3.517513 2.146484 2.570190 4.630979 27 C 3.069289 3.414248 2.733033 2.807698 5.813148 28 H 3.871221 4.089534 3.336038 3.054396 6.673423 29 H 3.573429 4.427301 2.654311 2.949008 4.686087 11 12 13 14 15 11 C 0.000000 12 C 1.394409 0.000000 13 C 2.423008 1.395397 0.000000 14 C 2.792415 2.411360 1.395822 0.000000 15 C 2.426047 2.790915 2.421999 1.393729 0.000000 16 H 3.405844 3.873713 3.404464 2.154985 1.082811 17 H 3.879033 3.398957 2.157357 1.086639 2.146148 18 H 3.407235 2.157622 1.086549 2.157827 3.406261 19 H 2.146226 1.086641 2.156810 3.398922 3.877537 20 H 1.082417 2.156384 3.405492 3.874811 3.405335 21 C 6.940109 8.168462 8.440992 7.546571 6.188491 22 H 7.830050 9.069345 9.319716 8.380323 7.013786 23 C 5.875422 7.020285 7.163940 6.193577 4.848002 24 H 6.054165 7.084468 7.037908 5.924943 4.632838 25 O 5.181196 6.277243 6.464329 5.602780 4.327519 26 C 5.514675 6.717715 7.148505 6.490818 5.227634 27 C 6.747364 8.003409 8.431939 7.703921 6.382211 28 H 7.490773 8.774607 9.303528 8.657785 7.347845 29 H 5.366397 6.499315 7.004667 6.498356 5.356703 16 17 18 19 20 16 H 0.000000 17 H 2.474220 0.000000 18 H 4.302225 2.489226 0.000000 19 H 4.960330 4.301309 2.488820 0.000000 20 H 4.297554 4.961423 4.303430 2.475620 0.000000 21 C 5.607087 8.031015 9.486459 9.051528 6.990702 22 H 6.366233 8.821085 10.366173 9.962873 7.871391 23 C 4.204531 6.632876 8.191827 7.967501 6.095667 24 H 3.807490 6.216024 8.022737 8.096117 6.433006 25 O 3.859441 6.109112 7.473842 7.184228 5.404178 26 C 4.960581 7.131125 8.175927 7.496522 5.475813 27 C 5.988305 8.298856 9.477057 8.789853 6.653787 28 H 7.016968 9.296685 10.349183 9.490003 7.273346 29 H 5.256580 7.185545 7.988755 7.186971 5.263552 21 22 23 24 25 21 C 0.000000 22 H 1.081887 0.000000 23 C 1.423000 2.232043 0.000000 24 H 2.264578 2.751844 1.082168 0.000000 25 O 2.263526 3.298866 1.370989 2.078017 0.000000 26 C 2.234022 3.290203 2.154948 3.160062 1.369569 27 C 1.376411 2.214277 2.233879 3.279983 2.263000 28 H 2.214354 2.711909 3.290053 4.320317 3.298127 29 H 3.281060 4.321335 3.160509 4.091256 2.077248 26 27 28 29 26 C 0.000000 27 C 1.422659 0.000000 28 H 2.231553 1.081896 0.000000 29 H 1.082067 2.265576 2.752491 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298982 1.349622 0.433622 2 8 0 0.124211 2.427695 0.065569 3 7 0 0.460313 0.160046 0.542031 4 6 0 -0.326717 -0.879650 1.090856 5 8 0 0.068191 -1.996046 1.362299 6 6 0 -1.711949 -0.339791 1.242523 7 1 0 -2.333936 -0.754814 2.024802 8 6 0 -1.694718 1.009259 0.837620 9 1 0 -2.311010 1.798755 1.247152 10 6 0 1.820275 0.020482 0.135057 11 6 0 2.734822 1.051211 0.383044 12 6 0 4.060621 0.909133 -0.024936 13 6 0 4.485665 -0.256382 -0.663721 14 6 0 3.570637 -1.283408 -0.900914 15 6 0 2.239197 -1.148739 -0.511539 16 1 0 1.530822 -1.947045 -0.694275 17 1 0 3.890058 -2.195898 -1.397015 18 1 0 5.521495 -0.364124 -0.973617 19 1 0 4.764071 1.715249 0.165128 20 1 0 2.404886 1.956929 0.875430 21 6 0 -3.932723 -0.751394 -0.294874 22 1 0 -4.737430 -1.281297 0.197193 23 6 0 -2.607764 -1.240090 -0.469771 24 1 0 -2.257300 -2.263903 -0.478147 25 8 0 -1.944567 -0.387177 -1.313762 26 6 0 -2.567603 0.815972 -1.113817 27 6 0 -3.906331 0.562348 -0.704621 28 1 0 -4.685393 1.307099 -0.610242 29 1 0 -2.177713 1.641501 -1.694642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0192437 0.2883429 0.2628397 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1284.2944367954 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.62D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128792/Gau-186304.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -820.469763137 A.U. after 1 cycles NFock= 1 Conv=0.96D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 292 NBasis= 292 NAE= 63 NBE= 63 NFC= 0 NFV= 0 NROrb= 292 NOA= 63 NOB= 63 NVA= 229 NVB= 229 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.60D-14 1.11D-09 XBig12= 2.40D+02 7.64D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.60D-14 1.11D-09 XBig12= 5.17D+01 1.20D+00. 87 vectors produced by pass 2 Test12= 1.60D-14 1.11D-09 XBig12= 6.14D-01 9.41D-02. 87 vectors produced by pass 3 Test12= 1.60D-14 1.11D-09 XBig12= 3.59D-03 7.74D-03. 87 vectors produced by pass 4 Test12= 1.60D-14 1.11D-09 XBig12= 6.79D-06 3.01D-04. 79 vectors produced by pass 5 Test12= 1.60D-14 1.11D-09 XBig12= 8.08D-09 8.51D-06. 12 vectors produced by pass 6 Test12= 1.60D-14 1.11D-09 XBig12= 7.42D-12 2.38D-07. 3 vectors produced by pass 7 Test12= 1.60D-14 1.11D-09 XBig12= 6.42D-15 8.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 529 with 90 vectors. Isotropic polarizability for W= 0.000000 157.44 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22270 -19.13501 -19.13481 -14.38178 -10.30222 Alpha occ. eigenvalues -- -10.30206 -10.27879 -10.27875 -10.22847 -10.21856 Alpha occ. eigenvalues -- -10.21790 -10.21216 -10.21134 -10.18579 -10.18536 Alpha occ. eigenvalues -- -10.18518 -10.18426 -10.18411 -1.12870 -1.05951 Alpha occ. eigenvalues -- -1.04089 -0.95290 -0.85324 -0.83124 -0.80589 Alpha occ. eigenvalues -- -0.76649 -0.74117 -0.73099 -0.66878 -0.62745 Alpha occ. eigenvalues -- -0.61475 -0.61264 -0.60030 -0.57977 -0.56585 Alpha occ. eigenvalues -- -0.55428 -0.50527 -0.49912 -0.48242 -0.46622 Alpha occ. eigenvalues -- -0.45994 -0.45572 -0.44691 -0.43383 -0.42672 Alpha occ. eigenvalues -- -0.42469 -0.42373 -0.42126 -0.40999 -0.40943 Alpha occ. eigenvalues -- -0.39011 -0.38577 -0.36193 -0.35743 -0.34417 Alpha occ. eigenvalues -- -0.31008 -0.29217 -0.27868 -0.27706 -0.26187 Alpha occ. eigenvalues -- -0.25266 -0.24343 -0.22543 Alpha virt. eigenvalues -- -0.06337 -0.02021 0.00625 0.00646 0.02513 Alpha virt. eigenvalues -- 0.07547 0.09158 0.09655 0.09870 0.11933 Alpha virt. eigenvalues -- 0.12866 0.13747 0.14081 0.15411 0.15822 Alpha virt. eigenvalues -- 0.16359 0.16701 0.17199 0.19278 0.19568 Alpha virt. eigenvalues -- 0.20031 0.20727 0.22943 0.24066 0.25368 Alpha virt. eigenvalues -- 0.26445 0.30287 0.30935 0.31504 0.33594 Alpha virt. eigenvalues -- 0.33697 0.36524 0.37191 0.39622 0.41441 Alpha virt. eigenvalues -- 0.43926 0.46543 0.47849 0.49688 0.50670 Alpha virt. eigenvalues -- 0.51467 0.52628 0.53083 0.53957 0.54667 Alpha virt. eigenvalues -- 0.55024 0.55631 0.56659 0.57238 0.58267 Alpha virt. eigenvalues -- 0.59615 0.59958 0.60293 0.60873 0.61573 Alpha virt. eigenvalues -- 0.61918 0.62383 0.62576 0.63828 0.65123 Alpha virt. eigenvalues -- 0.65909 0.67609 0.68881 0.69575 0.72398 Alpha virt. eigenvalues -- 0.73066 0.74593 0.76270 0.76673 0.77880 Alpha virt. eigenvalues -- 0.79135 0.80183 0.81008 0.83121 0.83669 Alpha virt. eigenvalues -- 0.84448 0.84686 0.85111 0.85881 0.87108 Alpha virt. eigenvalues -- 0.88006 0.88517 0.89863 0.91469 0.92379 Alpha virt. eigenvalues -- 0.93603 0.94039 0.95394 0.96270 0.97237 Alpha virt. eigenvalues -- 0.98559 1.01339 1.03667 1.04347 1.05288 Alpha virt. eigenvalues -- 1.06226 1.09965 1.10395 1.10915 1.11866 Alpha virt. eigenvalues -- 1.13448 1.14215 1.15463 1.16429 1.19462 Alpha virt. eigenvalues -- 1.21403 1.23170 1.24641 1.26149 1.29563 Alpha virt. eigenvalues -- 1.33127 1.33792 1.37175 1.37502 1.39992 Alpha virt. eigenvalues -- 1.40565 1.41898 1.42663 1.44158 1.45645 Alpha virt. eigenvalues -- 1.47975 1.49091 1.49500 1.49956 1.51537 Alpha virt. eigenvalues -- 1.53276 1.54455 1.55862 1.61786 1.63590 Alpha virt. eigenvalues -- 1.63877 1.66180 1.70491 1.74525 1.75752 Alpha virt. eigenvalues -- 1.76945 1.78581 1.80507 1.81681 1.82389 Alpha virt. eigenvalues -- 1.83450 1.86307 1.87146 1.89062 1.90048 Alpha virt. eigenvalues -- 1.90744 1.92975 1.93927 1.95440 1.97341 Alpha virt. eigenvalues -- 1.98694 1.98822 1.99775 2.00160 2.03263 Alpha virt. eigenvalues -- 2.05420 2.06595 2.07762 2.08296 2.12762 Alpha virt. eigenvalues -- 2.14896 2.15968 2.16595 2.17188 2.17933 Alpha virt. eigenvalues -- 2.18959 2.20217 2.21583 2.25674 2.26304 Alpha virt. eigenvalues -- 2.27438 2.29594 2.30954 2.31590 2.37087 Alpha virt. eigenvalues -- 2.38022 2.40454 2.41369 2.43038 2.45486 Alpha virt. eigenvalues -- 2.46857 2.48852 2.56299 2.56887 2.58902 Alpha virt. eigenvalues -- 2.60689 2.61593 2.62801 2.63954 2.68091 Alpha virt. eigenvalues -- 2.69714 2.70214 2.71466 2.73421 2.74030 Alpha virt. eigenvalues -- 2.74954 2.77296 2.78358 2.79430 2.81103 Alpha virt. eigenvalues -- 2.83448 2.90516 2.92676 2.94509 2.99581 Alpha virt. eigenvalues -- 2.99933 3.06989 3.07250 3.18277 3.32267 Alpha virt. eigenvalues -- 3.43659 3.96370 4.09249 4.12067 4.12600 Alpha virt. eigenvalues -- 4.15446 4.16323 4.17280 4.21829 4.32211 Alpha virt. eigenvalues -- 4.33796 4.34173 4.39069 4.48397 4.53396 Alpha virt. eigenvalues -- 4.62129 4.63015 4.77127 4.97205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.334076 0.570768 0.232239 -0.036249 -0.000001 -0.029222 2 O 0.570768 8.065887 -0.082844 -0.000078 -0.000021 0.004171 3 N 0.232239 -0.082844 7.460904 0.230687 -0.083172 -0.113234 4 C -0.036249 -0.000078 0.230687 4.345573 0.571223 0.336436 5 O -0.000001 -0.000021 -0.083172 0.571223 8.066544 -0.072585 6 C -0.029222 0.004171 -0.113234 0.336436 -0.072585 5.428695 7 H 0.003157 -0.000041 0.003631 -0.028741 0.000812 0.361930 8 C 0.351790 -0.070171 -0.112780 -0.026051 0.004385 0.351592 9 H -0.029286 0.000889 0.003871 0.002801 -0.000044 -0.028345 10 C -0.018551 0.000791 0.187745 -0.016747 0.002051 0.005845 11 C -0.001611 -0.002055 -0.055625 0.002808 -0.000035 -0.000558 12 C 0.000082 0.000104 0.004868 -0.000053 -0.000007 0.000002 13 C 0.000013 0.000004 0.000321 0.000012 0.000004 0.000000 14 C -0.000059 -0.000007 0.004985 0.000034 0.000009 -0.000005 15 C 0.003100 0.000039 -0.055659 -0.001052 -0.001587 0.000548 16 H -0.000046 0.000003 -0.011589 0.004275 0.007906 -0.000202 17 H 0.000001 -0.000000 -0.000118 -0.000006 -0.000004 -0.000000 18 H 0.000000 0.000000 0.000004 0.000000 0.000000 0.000000 19 H -0.000006 -0.000005 -0.000118 0.000000 -0.000000 -0.000000 20 H 0.003827 0.009775 -0.010906 -0.000078 0.000002 -0.000028 21 C 0.000830 -0.000004 0.000026 0.000992 0.000119 -0.016687 22 H -0.000001 -0.000000 0.000000 -0.000037 0.000001 0.000614 23 C -0.001515 0.000024 -0.001743 -0.006304 -0.002879 0.136987 24 H 0.000048 0.000001 0.000192 0.000651 0.004216 -0.021087 25 O 0.000577 -0.000167 0.002344 0.000993 -0.000220 -0.047212 26 C -0.005159 -0.002814 -0.001840 -0.001180 0.000028 -0.024685 27 C 0.000752 0.000108 0.000057 0.000981 -0.000002 -0.029195 28 H -0.000031 0.000001 0.000000 -0.000001 0.000000 0.000058 29 H 0.000345 0.003690 0.000151 0.000087 0.000002 0.000697 7 8 9 10 11 12 1 C 0.003157 0.351790 -0.029286 -0.018551 -0.001611 0.000082 2 O -0.000041 -0.070171 0.000889 0.000791 -0.002055 0.000104 3 N 0.003631 -0.112780 0.003871 0.187745 -0.055625 0.004868 4 C -0.028741 -0.026051 0.002801 -0.016747 0.002808 -0.000053 5 O 0.000812 0.004385 -0.000044 0.002051 -0.000035 -0.000007 6 C 0.361930 0.351592 -0.028345 0.005845 -0.000558 0.000002 7 H 0.536356 -0.028224 -0.003001 -0.000075 0.000004 -0.000000 8 C -0.028224 5.403860 0.361731 0.005392 0.000719 -0.000003 9 H -0.003001 0.361731 0.538418 -0.000052 -0.000005 -0.000000 10 C -0.000075 0.005392 -0.000052 4.580229 0.536482 -0.008671 11 C 0.000004 0.000719 -0.000005 0.536482 4.957865 0.521905 12 C -0.000000 -0.000003 -0.000000 -0.008671 0.521905 4.871383 13 C -0.000000 0.000000 0.000000 -0.038799 -0.036257 0.545838 14 C 0.000000 0.000002 -0.000000 -0.007912 -0.043351 -0.023709 15 C -0.000001 -0.000500 0.000002 0.535504 -0.065839 -0.043343 16 H 0.000002 0.000012 0.000000 -0.035309 0.006036 0.000189 17 H -0.000000 -0.000000 0.000000 0.003710 0.000752 0.004667 18 H -0.000000 0.000000 -0.000000 0.000555 0.004791 -0.043284 19 H 0.000000 -0.000000 0.000000 0.003654 -0.039203 0.357971 20 H 0.000001 0.000106 -0.000001 -0.034358 0.350603 -0.041030 21 C -0.004083 -0.028671 -0.000031 0.000005 -0.000000 -0.000000 22 H 0.000582 0.000043 -0.000000 -0.000000 -0.000000 0.000000 23 C -0.011304 -0.026004 0.001182 0.000089 0.000000 0.000000 24 H 0.000525 0.000916 -0.000061 0.000006 0.000000 -0.000000 25 O 0.000971 -0.045706 0.000963 0.000046 0.000000 -0.000000 26 C 0.001269 0.136001 -0.011137 0.000002 0.000001 0.000000 27 C -0.000078 -0.015863 -0.003584 0.000006 -0.000000 -0.000000 28 H 0.000000 0.000578 0.000606 -0.000000 0.000000 0.000000 29 H -0.000060 -0.019298 0.000519 0.000019 -0.000002 -0.000000 13 14 15 16 17 18 1 C 0.000013 -0.000059 0.003100 -0.000046 0.000001 0.000000 2 O 0.000004 -0.000007 0.000039 0.000003 -0.000000 0.000000 3 N 0.000321 0.004985 -0.055659 -0.011589 -0.000118 0.000004 4 C 0.000012 0.000034 -0.001052 0.004275 -0.000006 0.000000 5 O 0.000004 0.000009 -0.001587 0.007906 -0.000004 0.000000 6 C 0.000000 -0.000005 0.000548 -0.000202 -0.000000 0.000000 7 H -0.000000 0.000000 -0.000001 0.000002 -0.000000 -0.000000 8 C 0.000000 0.000002 -0.000500 0.000012 -0.000000 0.000000 9 H 0.000000 -0.000000 0.000002 0.000000 0.000000 -0.000000 10 C -0.038799 -0.007912 0.535504 -0.035309 0.003710 0.000555 11 C -0.036257 -0.043351 -0.065839 0.006036 0.000752 0.004791 12 C 0.545838 -0.023709 -0.043343 0.000189 0.004667 -0.043284 13 C 4.857581 0.545235 -0.036478 0.004762 -0.042999 0.359716 14 C 0.545235 4.867767 0.525764 -0.041523 0.357733 -0.043342 15 C -0.036478 0.525764 4.950521 0.349614 -0.039309 0.004838 16 H 0.004762 -0.041523 0.349614 0.572459 -0.005695 -0.000158 17 H -0.042999 0.357733 -0.039309 -0.005695 0.595599 -0.005561 18 H 0.359716 -0.043342 0.004838 -0.000158 -0.005561 0.599813 19 H -0.043051 0.004670 0.000764 0.000014 -0.000192 -0.005568 20 H 0.004623 0.000207 0.005848 -0.000147 0.000013 -0.000153 21 C 0.000000 0.000000 -0.000000 0.000002 -0.000000 0.000000 22 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 23 C -0.000000 -0.000000 -0.000008 -0.000025 -0.000000 -0.000000 24 H 0.000000 0.000000 -0.000013 0.000130 -0.000000 -0.000000 25 O 0.000000 0.000000 -0.000006 0.000199 -0.000000 0.000000 26 C -0.000000 -0.000000 0.000013 -0.000001 0.000000 0.000000 27 C 0.000000 0.000000 -0.000000 0.000001 -0.000000 0.000000 28 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 29 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000006 0.003827 0.000830 -0.000001 -0.001515 0.000048 2 O -0.000005 0.009775 -0.000004 -0.000000 0.000024 0.000001 3 N -0.000118 -0.010906 0.000026 0.000000 -0.001743 0.000192 4 C 0.000000 -0.000078 0.000992 -0.000037 -0.006304 0.000651 5 O -0.000000 0.000002 0.000119 0.000001 -0.002879 0.004216 6 C -0.000000 -0.000028 -0.016687 0.000614 0.136987 -0.021087 7 H 0.000000 0.000001 -0.004083 0.000582 -0.011304 0.000525 8 C -0.000000 0.000106 -0.028671 0.000043 -0.026004 0.000916 9 H 0.000000 -0.000001 -0.000031 -0.000000 0.001182 -0.000061 10 C 0.003654 -0.034358 0.000005 -0.000000 0.000089 0.000006 11 C -0.039203 0.350603 -0.000000 -0.000000 0.000000 0.000000 12 C 0.357971 -0.041030 -0.000000 0.000000 0.000000 -0.000000 13 C -0.043051 0.004623 0.000000 -0.000000 -0.000000 0.000000 14 C 0.004670 0.000207 0.000000 -0.000000 -0.000000 0.000000 15 C 0.000764 0.005848 -0.000000 0.000000 -0.000008 -0.000013 16 H 0.000014 -0.000147 0.000002 -0.000000 -0.000025 0.000130 17 H -0.000192 0.000013 -0.000000 0.000000 -0.000000 -0.000000 18 H -0.005568 -0.000153 0.000000 -0.000000 -0.000000 -0.000000 19 H 0.594485 -0.005546 -0.000000 0.000000 -0.000000 0.000000 20 H -0.005546 0.559514 -0.000000 -0.000000 -0.000000 -0.000000 21 C -0.000000 -0.000000 4.929105 0.366970 0.468408 -0.041109 22 H 0.000000 -0.000000 0.366970 0.547496 -0.041619 -0.000977 23 C -0.000000 -0.000000 0.468408 -0.041619 4.908828 0.373455 24 H 0.000000 -0.000000 -0.041109 -0.000977 0.373455 0.519166 25 O -0.000000 0.000000 -0.053538 0.003056 0.286084 -0.033573 26 C -0.000000 0.000003 -0.048322 0.005688 -0.100940 0.006112 27 C 0.000000 0.000000 0.573413 -0.038366 -0.047461 0.004945 28 H 0.000000 -0.000000 -0.038437 -0.002579 0.005709 -0.000098 29 H -0.000000 -0.000001 0.004879 -0.000098 0.006160 -0.000193 25 26 27 28 29 1 C 0.000577 -0.005159 0.000752 -0.000031 0.000345 2 O -0.000167 -0.002814 0.000108 0.000001 0.003690 3 N 0.002344 -0.001840 0.000057 0.000000 0.000151 4 C 0.000993 -0.001180 0.000981 -0.000001 0.000087 5 O -0.000220 0.000028 -0.000002 0.000000 0.000002 6 C -0.047212 -0.024685 -0.029195 0.000058 0.000697 7 H 0.000971 0.001269 -0.000078 0.000000 -0.000060 8 C -0.045706 0.136001 -0.015863 0.000578 -0.019298 9 H 0.000963 -0.011137 -0.003584 0.000606 0.000519 10 C 0.000046 0.000002 0.000006 -0.000000 0.000019 11 C 0.000000 0.000001 -0.000000 0.000000 -0.000002 12 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 13 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 C 0.000000 -0.000000 0.000000 0.000000 0.000000 15 C -0.000006 0.000013 -0.000000 0.000000 0.000000 16 H 0.000199 -0.000001 0.000001 -0.000000 -0.000000 17 H -0.000000 0.000000 -0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 19 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 20 H 0.000000 0.000003 0.000000 -0.000000 -0.000001 21 C -0.053538 -0.048322 0.573413 -0.038437 0.004879 22 H 0.003056 0.005688 -0.038366 -0.002579 -0.000098 23 C 0.286084 -0.100940 -0.047461 0.005709 0.006160 24 H -0.033573 0.006112 0.004945 -0.000098 -0.000193 25 O 8.053415 0.286522 -0.053162 0.003063 -0.033299 26 C 0.286522 4.903919 0.468484 -0.041572 0.374101 27 C -0.053162 0.468484 4.928472 0.366921 -0.041206 28 H 0.003063 -0.041572 0.366921 0.547287 -0.000949 29 H -0.033299 0.374101 -0.041206 -0.000949 0.515269 Mulliken charges: 1 1 C 0.620132 2 O -0.498049 3 N -0.602399 4 C 0.619025 5 O -0.496745 6 C -0.244532 7 H 0.166368 8 C -0.243855 9 H 0.164563 10 C 0.298344 11 C -0.137426 12 C -0.146907 13 C -0.120525 14 C -0.146499 15 C -0.132757 16 H 0.149092 17 H 0.131411 18 H 0.128350 19 H 0.132131 20 H 0.157726 21 C -0.113867 22 H 0.159229 23 C 0.052878 24 H 0.186748 25 O -0.371352 26 C 0.055504 27 C -0.115221 28 H 0.159443 29 H 0.189189 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.620132 2 O -0.498049 3 N -0.602399 4 C 0.619025 5 O -0.496745 6 C -0.078164 8 C -0.079292 10 C 0.298344 11 C 0.020300 12 C -0.014776 13 C 0.007826 14 C -0.015088 15 C 0.016335 21 C 0.045362 23 C 0.239626 25 O -0.371352 26 C 0.244693 27 C 0.044222 APT charges: 1 1 C 1.088486 2 O -0.727867 3 N -0.958227 4 C 1.094539 5 O -0.724931 6 C -0.162500 7 H 0.012646 8 C -0.173848 9 H 0.009402 10 C 0.450407 11 C -0.099429 12 C 0.015316 13 C -0.044305 14 C 0.011008 15 C -0.095385 16 H 0.054810 17 H 0.010091 18 H 0.011989 19 H 0.008983 20 H 0.071124 21 C -0.078532 22 H 0.075478 23 C 0.279103 24 H 0.055039 25 O -0.515217 26 C 0.280438 27 C -0.079121 28 H 0.075802 29 H 0.054701 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.088486 2 O -0.727867 3 N -0.958227 4 C 1.094539 5 O -0.724931 6 C -0.149854 8 C -0.164446 10 C 0.450407 11 C -0.028305 12 C 0.024299 13 C -0.032316 14 C 0.021099 15 C -0.040575 21 C -0.003054 23 C 0.334142 25 O -0.515217 26 C 0.335139 27 C -0.003319 Electronic spatial extent (au): = 4266.7527 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9928 Y= -0.0679 Z= -0.5263 Tot= 4.0279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.0763 YY= -105.9338 ZZ= -103.2497 XY= -0.2472 XZ= -3.6112 YZ= 4.9872 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.0103 YY= -9.8472 ZZ= -7.1631 XY= -0.2472 XZ= -3.6112 YZ= 4.9872 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.5783 YYY= -13.3086 ZZZ= 3.8575 XYY= -14.5880 XXY= 7.2154 XXZ= -1.4869 XZZ= -8.3147 YZZ= 9.1312 YYZ= -12.9976 XYZ= 15.5711 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3835.2921 YYYY= -963.1501 ZZZZ= -507.2168 XXXY= 14.2628 XXXZ= -81.0023 YYYX= 5.3966 YYYZ= 30.0474 ZZZX= 1.6302 ZZZY= -8.2494 XXYY= -783.0844 XXZZ= -831.0934 YYZZ= -235.4763 XXYZ= 6.6807 YYXZ= 1.6158 ZZXY= -11.7440 N-N= 1.284294436795D+03 E-N=-4.478872474864D+03 KE= 8.129351476184D+02 Exact polarizability: 221.702 4.269 153.119 -4.480 4.759 97.504 Approx polarizability: 305.985 12.628 310.102 -3.158 2.588 173.963 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 --- -501.4149 -2.2251 -0.0009 0.0010 0.0011 2.0518 Low frequencies --- 2.6667 41.5477 44.8908 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 29.5898275 16.9978928 46.7557025 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 -- -501.4149 41.5476 44.8905 Red. masses -- 10.8821 6.3903 3.9566 Frc consts -- 1.6120 0.0065 0.0047 IR Inten -- 5.4904 1.8838 0.5392 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.04 -0.02 0.03 0.12 0.01 0.02 -0.05 2 8 -0.02 -0.00 -0.02 0.00 0.04 0.15 0.02 0.01 -0.08 3 7 0.02 -0.00 -0.02 -0.02 0.04 0.15 -0.00 0.02 -0.03 4 6 0.02 0.03 0.03 -0.03 0.03 0.13 0.01 0.03 -0.00 5 8 -0.02 -0.00 -0.01 -0.03 0.04 0.16 0.01 0.04 -0.00 6 6 0.17 0.23 0.37 -0.05 0.02 0.04 0.01 0.05 0.01 7 1 -0.12 -0.11 -0.05 -0.09 0.02 0.00 0.03 0.09 0.05 8 6 0.16 0.01 0.44 -0.04 0.02 0.03 0.01 0.04 -0.04 9 1 -0.11 0.06 -0.10 -0.09 0.01 -0.03 0.00 0.05 -0.08 10 6 0.00 -0.00 -0.02 -0.05 0.01 0.06 0.00 0.01 -0.01 11 6 0.00 -0.00 -0.00 -0.00 -0.02 0.02 0.05 -0.08 0.20 12 6 0.00 -0.00 -0.00 -0.04 -0.04 -0.12 0.05 -0.09 0.22 13 6 0.00 -0.00 -0.00 -0.13 -0.02 -0.21 0.01 -0.00 0.04 14 6 0.01 -0.00 -0.00 -0.18 0.01 -0.16 -0.04 0.09 -0.17 15 6 0.01 -0.00 -0.01 -0.14 0.02 -0.03 -0.05 0.10 -0.20 16 1 0.00 -0.00 -0.01 -0.17 0.05 0.01 -0.10 0.18 -0.36 17 1 0.01 -0.00 0.00 -0.25 0.03 -0.23 -0.08 0.16 -0.32 18 1 0.00 0.00 -0.00 -0.17 -0.02 -0.32 0.01 -0.01 0.05 19 1 0.00 -0.00 0.00 -0.01 -0.06 -0.15 0.10 -0.16 0.38 20 1 0.00 -0.00 -0.00 0.06 -0.04 0.09 0.08 -0.15 0.34 21 6 0.04 -0.06 -0.01 0.10 -0.04 -0.15 -0.02 0.01 0.08 22 1 0.07 -0.00 0.09 0.06 -0.04 -0.22 -0.03 0.06 0.12 23 6 -0.23 -0.15 -0.39 0.12 -0.02 -0.01 -0.03 -0.03 0.10 24 1 0.03 -0.04 -0.08 0.14 -0.02 0.05 -0.05 -0.04 0.17 25 8 -0.02 0.01 0.05 0.19 -0.03 0.03 -0.02 -0.10 0.03 26 6 -0.22 -0.09 -0.40 0.15 -0.04 -0.06 -0.00 -0.08 -0.06 27 6 0.05 0.04 -0.05 0.12 -0.05 -0.19 -0.00 -0.02 -0.02 28 1 0.08 0.05 0.08 0.10 -0.06 -0.28 0.01 -0.00 -0.07 29 1 0.03 -0.01 -0.10 0.20 -0.05 -0.04 0.01 -0.13 -0.11 4 5 6 A A A Frequencies -- 71.6927 98.5196 138.7985 Red. masses -- 4.9628 6.5121 9.8951 Frc consts -- 0.0150 0.0372 0.1123 IR Inten -- 0.3039 1.9696 5.7254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.06 -0.04 0.13 0.06 0.05 -0.01 0.03 2 8 -0.05 -0.02 -0.15 -0.05 0.20 0.26 0.10 0.07 0.33 3 7 -0.01 0.02 -0.01 -0.02 0.12 -0.10 0.05 -0.01 -0.03 4 6 0.02 0.03 0.07 0.03 0.08 -0.10 0.06 0.01 0.05 5 8 0.07 0.07 0.17 0.06 0.08 -0.17 0.16 0.13 0.39 6 6 0.02 0.00 0.02 0.02 0.03 -0.03 0.00 -0.07 -0.16 7 1 -0.03 -0.03 -0.04 0.07 -0.01 -0.01 -0.02 -0.05 -0.16 8 6 -0.02 -0.01 -0.01 -0.03 0.04 0.01 -0.00 -0.07 -0.17 9 1 0.02 -0.01 0.05 -0.09 -0.00 0.02 -0.02 -0.09 -0.16 10 6 -0.01 0.00 -0.01 -0.03 0.09 -0.11 0.07 -0.01 0.02 11 6 0.02 -0.04 0.04 0.04 0.03 -0.11 0.08 -0.02 0.02 12 6 0.02 -0.08 0.07 0.06 -0.13 0.01 0.07 -0.01 -0.03 13 6 -0.01 -0.08 0.03 0.02 -0.21 0.14 0.06 0.01 -0.07 14 6 -0.05 -0.03 -0.04 -0.06 -0.13 0.09 0.05 0.01 -0.05 15 6 -0.05 0.01 -0.05 -0.08 0.03 -0.05 0.07 -0.00 0.00 16 1 -0.08 0.05 -0.10 -0.14 0.09 -0.07 0.06 0.00 0.01 17 1 -0.08 -0.02 -0.07 -0.11 -0.18 0.16 0.03 0.01 -0.08 18 1 -0.01 -0.11 0.05 0.05 -0.34 0.26 0.04 0.02 -0.12 19 1 0.06 -0.12 0.11 0.12 -0.18 0.03 0.08 -0.01 -0.04 20 1 0.05 -0.05 0.08 0.08 0.09 -0.19 0.10 -0.02 0.04 21 6 0.08 -0.16 -0.07 0.06 -0.13 0.05 -0.15 0.04 0.01 22 1 0.15 -0.32 -0.14 0.10 -0.17 0.08 -0.13 0.09 0.09 23 6 0.12 0.01 -0.20 0.10 -0.03 0.06 -0.19 -0.04 -0.14 24 1 0.25 0.05 -0.31 0.17 -0.01 0.08 -0.27 -0.07 -0.21 25 8 0.02 0.20 -0.06 0.02 -0.02 0.01 -0.23 -0.07 -0.19 26 6 -0.10 0.12 0.15 -0.07 -0.06 -0.04 -0.13 -0.03 -0.12 27 6 -0.07 -0.09 0.12 -0.04 -0.14 -0.00 -0.11 0.04 0.02 28 1 -0.15 -0.19 0.26 -0.10 -0.20 -0.03 -0.05 0.09 0.11 29 1 -0.22 0.23 0.23 -0.14 -0.05 -0.08 -0.16 -0.06 -0.17 7 8 9 A A A Frequencies -- 141.8397 175.4290 214.4855 Red. masses -- 5.6694 6.4071 6.4541 Frc consts -- 0.0672 0.1162 0.1749 IR Inten -- 0.1771 1.0152 0.4487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 -0.00 -0.04 0.03 0.02 0.07 0.03 -0.06 2 8 -0.17 -0.00 -0.02 -0.16 0.02 -0.15 0.11 0.07 0.09 3 7 -0.06 -0.02 -0.15 0.09 0.14 0.24 -0.01 0.02 -0.06 4 6 0.05 -0.03 0.02 0.08 0.01 -0.00 -0.08 0.06 0.02 5 8 0.19 0.05 0.14 0.13 -0.01 -0.17 -0.13 0.02 -0.07 6 6 0.02 -0.11 0.06 0.04 -0.09 -0.03 0.03 0.16 0.16 7 1 0.06 -0.15 0.07 0.05 -0.14 -0.04 -0.04 0.23 0.12 8 6 -0.03 -0.10 0.09 -0.04 -0.09 -0.03 -0.03 0.06 -0.21 9 1 -0.05 -0.13 0.12 -0.08 -0.13 -0.01 0.06 0.13 -0.21 10 6 -0.06 0.03 -0.16 0.07 0.12 0.16 -0.00 -0.00 -0.02 11 6 -0.08 0.03 -0.11 0.17 0.06 0.07 -0.01 0.00 -0.01 12 6 -0.04 -0.01 0.04 0.13 -0.06 -0.04 -0.00 0.02 0.00 13 6 0.01 -0.05 0.14 -0.02 -0.10 -0.06 0.01 0.02 -0.00 14 6 0.01 -0.02 0.02 -0.12 -0.03 0.03 0.02 0.01 -0.00 15 6 -0.03 0.03 -0.14 -0.06 0.09 0.14 0.01 -0.00 -0.01 16 1 -0.04 0.04 -0.20 -0.14 0.15 0.20 0.02 -0.01 -0.01 17 1 0.04 -0.03 0.06 -0.24 -0.07 0.00 0.03 0.02 0.00 18 1 0.05 -0.09 0.28 -0.05 -0.19 -0.15 0.01 0.03 -0.00 19 1 -0.04 -0.03 0.11 0.21 -0.11 -0.13 -0.01 0.02 0.01 20 1 -0.11 0.04 -0.16 0.28 0.10 0.08 -0.01 -0.00 -0.01 21 6 -0.04 0.14 -0.08 -0.09 0.04 -0.04 -0.07 -0.09 -0.11 22 1 -0.14 0.21 -0.15 -0.14 0.09 -0.07 -0.15 -0.11 -0.26 23 6 -0.09 -0.01 -0.02 -0.14 -0.06 -0.09 -0.15 -0.20 -0.21 24 1 -0.21 -0.05 -0.04 -0.21 -0.09 -0.12 -0.14 -0.19 -0.17 25 8 0.06 -0.05 0.06 -0.07 -0.07 -0.04 0.01 -0.12 0.05 26 6 0.19 0.01 0.08 0.04 -0.02 0.05 0.16 -0.05 0.31 27 6 0.13 0.15 -0.03 0.02 0.06 0.02 0.07 -0.02 0.13 28 1 0.21 0.24 -0.05 0.08 0.12 0.07 0.15 0.04 0.26 29 1 0.32 -0.01 0.14 0.10 -0.03 0.07 0.15 -0.06 0.28 10 11 12 A A A Frequencies -- 256.1366 277.6703 303.3222 Red. masses -- 4.3056 5.7320 8.3718 Frc consts -- 0.1664 0.2604 0.4538 IR Inten -- 0.3335 0.4987 10.6977 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.05 -0.06 0.07 0.14 -0.01 -0.02 2 8 0.02 0.00 -0.00 0.13 -0.12 -0.02 0.37 -0.10 -0.03 3 7 -0.02 0.00 0.00 0.06 -0.02 0.21 0.01 -0.01 0.01 4 6 0.00 -0.01 -0.01 -0.02 -0.06 0.09 0.12 -0.03 -0.02 5 8 0.01 -0.01 -0.02 -0.17 -0.11 0.08 0.33 0.02 -0.10 6 6 0.02 -0.01 -0.06 -0.03 -0.01 -0.02 0.10 -0.01 0.00 7 1 -0.03 -0.03 -0.11 -0.07 0.01 -0.04 0.11 0.05 0.05 8 6 0.02 -0.02 -0.07 0.01 -0.01 -0.02 0.11 0.02 -0.01 9 1 -0.02 -0.03 -0.12 0.01 -0.00 -0.04 0.12 -0.01 0.06 10 6 -0.06 0.00 0.01 0.00 0.14 -0.07 -0.07 0.02 0.02 11 6 -0.10 0.02 0.03 0.02 0.18 -0.21 -0.15 0.06 0.04 12 6 -0.11 0.02 0.02 0.06 0.04 -0.05 -0.18 0.06 0.02 13 6 -0.12 0.01 0.04 0.07 -0.09 0.19 -0.21 0.02 0.08 14 6 -0.10 -0.00 0.04 -0.03 0.05 -0.02 -0.18 -0.01 0.08 15 6 -0.09 -0.00 0.02 -0.06 0.19 -0.19 -0.17 0.01 0.03 16 1 -0.11 0.01 0.03 -0.12 0.25 -0.26 -0.21 0.05 0.03 17 1 -0.08 -0.00 0.05 -0.07 0.02 0.00 -0.14 -0.02 0.12 18 1 -0.12 0.01 0.04 0.13 -0.26 0.45 -0.21 0.00 0.10 19 1 -0.10 0.02 0.01 0.09 0.00 -0.04 -0.16 0.06 -0.03 20 1 -0.12 0.01 0.03 0.05 0.24 -0.31 -0.19 0.04 0.05 21 6 0.17 0.06 0.20 -0.01 -0.01 0.00 -0.10 -0.03 -0.11 22 1 0.27 0.13 0.44 0.00 -0.01 0.02 -0.16 -0.08 -0.25 23 6 0.08 -0.03 -0.10 -0.01 -0.00 -0.02 -0.05 0.01 0.03 24 1 0.05 -0.04 -0.13 -0.01 -0.01 -0.02 -0.06 0.01 0.02 25 8 0.00 -0.06 -0.18 -0.03 -0.01 -0.04 -0.03 0.02 0.06 26 6 0.08 -0.03 -0.09 -0.02 -0.00 -0.02 -0.05 0.01 0.04 27 6 0.17 0.06 0.21 -0.01 -0.01 0.01 -0.10 -0.03 -0.10 28 1 0.27 0.13 0.45 -0.01 -0.01 0.02 -0.16 -0.08 -0.24 29 1 0.05 -0.04 -0.13 -0.03 -0.01 -0.02 -0.06 0.01 0.02 13 14 15 A A A Frequencies -- 382.1575 417.6636 455.5745 Red. masses -- 6.4036 3.0202 6.0164 Frc consts -- 0.5510 0.3104 0.7357 IR Inten -- 0.0198 0.9138 0.6638 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 0.07 0.00 -0.00 0.00 0.06 0.15 0.14 2 8 -0.10 0.10 -0.01 0.02 -0.01 -0.00 0.12 0.05 -0.12 3 7 0.10 0.08 0.34 -0.01 0.00 0.00 0.00 0.09 0.04 4 6 0.04 0.07 0.13 0.00 0.00 -0.00 -0.07 0.07 -0.14 5 8 0.12 0.04 -0.10 0.01 0.01 -0.01 -0.08 0.12 0.05 6 6 0.01 0.05 0.02 -0.00 0.00 0.00 -0.11 -0.12 -0.28 7 1 -0.06 0.11 0.00 -0.00 0.00 0.00 -0.03 -0.28 -0.29 8 6 -0.01 0.03 -0.09 -0.00 0.00 0.00 0.07 0.06 0.30 9 1 -0.03 0.03 -0.13 0.00 0.00 0.00 -0.04 -0.07 0.39 10 6 -0.03 -0.23 -0.03 -0.01 0.00 0.00 -0.03 -0.03 -0.04 11 6 -0.14 -0.16 -0.11 -0.05 0.09 -0.19 -0.02 -0.05 -0.02 12 6 -0.12 0.02 -0.00 0.04 -0.09 0.19 -0.01 -0.00 0.01 13 6 0.05 0.03 0.11 -0.00 0.00 0.00 0.02 0.02 -0.01 14 6 0.11 -0.00 -0.07 -0.05 0.09 -0.19 0.03 0.00 0.01 15 6 0.04 -0.18 -0.16 0.04 -0.09 0.19 0.01 -0.04 -0.02 16 1 0.15 -0.26 -0.22 0.10 -0.19 0.41 0.05 -0.08 -0.01 17 1 0.25 0.06 -0.09 -0.11 0.18 -0.39 0.07 -0.00 0.03 18 1 0.10 0.07 0.28 -0.00 -0.00 0.00 0.02 0.04 -0.00 19 1 -0.23 0.10 0.05 0.09 -0.18 0.40 -0.04 0.01 0.05 20 1 -0.28 -0.22 -0.10 -0.10 0.19 -0.40 -0.02 -0.07 0.02 21 6 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.08 -0.09 -0.12 22 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.15 -0.10 -0.24 23 6 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 -0.03 -0.07 0.03 24 1 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.08 -0.09 -0.07 25 8 -0.04 -0.01 -0.05 -0.00 -0.00 -0.00 -0.01 -0.06 -0.00 26 6 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.03 -0.08 0.01 27 6 -0.03 -0.00 -0.02 0.00 -0.00 0.00 0.07 -0.01 0.15 28 1 -0.04 -0.01 -0.03 0.00 0.00 0.00 0.15 0.05 0.27 29 1 -0.04 -0.00 -0.04 -0.00 -0.00 -0.00 0.08 -0.04 0.10 16 17 18 A A A Frequencies -- 478.7927 516.9975 580.4172 Red. masses -- 8.3861 3.4776 3.6299 Frc consts -- 1.1327 0.5477 0.7205 IR Inten -- 7.5160 5.7066 1.7330 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.06 -0.09 0.01 -0.02 -0.05 -0.02 -0.07 -0.07 2 8 -0.20 0.25 -0.00 -0.03 0.02 0.01 -0.06 -0.02 0.05 3 7 0.21 -0.01 -0.04 -0.03 -0.05 -0.08 0.00 -0.04 0.02 4 6 0.14 -0.09 -0.08 -0.05 0.00 -0.06 0.02 -0.02 0.08 5 8 -0.22 -0.17 0.14 0.04 0.05 -0.01 0.05 -0.04 -0.03 6 6 0.26 -0.02 -0.11 -0.05 0.01 -0.03 -0.04 0.07 0.01 7 1 0.33 -0.00 -0.04 -0.04 0.01 -0.03 -0.09 0.20 0.04 8 6 0.28 -0.03 -0.03 0.02 0.01 0.02 0.03 0.04 -0.05 9 1 0.33 -0.05 0.06 0.07 0.05 0.00 0.10 0.14 -0.16 10 6 0.11 -0.03 -0.01 0.08 -0.11 0.29 -0.00 0.02 -0.03 11 6 -0.05 0.07 0.03 -0.00 0.02 0.02 0.00 0.02 -0.00 12 6 -0.08 0.07 0.06 -0.04 0.04 -0.13 0.01 -0.01 0.02 13 6 -0.19 0.01 0.07 0.04 -0.09 0.17 -0.01 0.01 -0.03 14 6 -0.11 -0.04 -0.02 -0.03 0.04 -0.13 0.00 -0.01 0.02 15 6 -0.07 -0.07 -0.00 0.02 0.02 0.01 0.00 0.02 -0.00 16 1 -0.17 0.01 0.03 -0.07 0.17 -0.28 -0.00 0.01 0.04 17 1 -0.02 0.01 -0.06 -0.12 0.18 -0.44 0.00 -0.04 0.07 18 1 -0.18 0.01 0.08 0.06 -0.10 0.23 -0.01 0.00 -0.03 19 1 -0.02 0.02 0.02 -0.11 0.17 -0.44 0.03 -0.04 0.06 20 1 -0.18 0.03 0.02 -0.06 0.16 -0.28 0.02 0.01 0.04 21 6 -0.04 -0.02 -0.05 -0.00 -0.01 -0.01 -0.08 -0.07 -0.23 22 1 -0.11 -0.06 -0.19 -0.01 -0.01 -0.02 -0.17 -0.13 -0.46 23 6 -0.01 0.00 0.04 -0.01 -0.01 0.00 0.04 0.06 0.14 24 1 -0.03 -0.00 0.03 0.01 0.00 0.02 0.11 0.08 0.20 25 8 -0.02 0.00 0.03 0.03 0.01 0.04 0.01 0.00 0.01 26 6 -0.01 0.01 0.04 -0.01 -0.01 -0.02 -0.05 -0.04 -0.16 27 6 -0.03 -0.01 -0.02 0.02 0.01 0.04 0.08 0.07 0.24 28 1 -0.07 -0.04 -0.13 0.03 0.02 0.07 0.18 0.15 0.46 29 1 -0.02 0.01 0.04 0.00 -0.00 -0.00 -0.12 -0.05 -0.22 19 20 21 A A A Frequencies -- 591.7169 624.0780 631.6452 Red. masses -- 9.1419 9.2697 6.3607 Frc consts -- 1.8859 2.1271 1.4952 IR Inten -- 20.8625 38.1419 0.6556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.12 -0.13 0.03 -0.29 0.08 -0.01 0.02 -0.04 2 8 -0.00 -0.08 0.07 -0.11 -0.29 0.10 0.02 0.03 -0.00 3 7 0.10 0.04 0.14 0.18 -0.01 -0.03 -0.03 0.00 -0.04 4 6 -0.03 0.04 -0.20 0.04 0.30 -0.07 -0.00 -0.03 0.01 5 8 -0.02 0.11 0.03 -0.12 0.31 -0.08 0.00 -0.04 0.01 6 6 -0.03 -0.03 -0.22 -0.00 0.05 0.05 0.01 -0.02 0.03 7 1 -0.00 -0.14 -0.26 0.21 -0.16 0.11 0.01 0.00 0.04 8 6 -0.05 -0.10 -0.19 -0.00 -0.03 0.08 -0.00 -0.02 0.00 9 1 -0.04 -0.06 -0.25 0.21 0.17 0.02 -0.02 -0.04 0.02 10 6 0.03 -0.01 -0.07 0.19 -0.04 -0.07 -0.05 -0.13 -0.03 11 6 0.01 -0.00 -0.03 0.07 0.08 0.03 0.18 -0.23 -0.12 12 6 0.02 0.03 0.04 0.06 0.14 0.05 0.28 0.19 -0.02 13 6 -0.05 0.04 -0.01 -0.18 0.04 0.06 0.06 0.11 0.08 14 6 -0.02 -0.01 0.02 -0.06 -0.08 -0.02 -0.20 0.27 0.14 15 6 -0.03 -0.05 -0.04 -0.05 -0.14 -0.06 -0.26 -0.15 0.02 16 1 -0.01 -0.10 0.08 -0.15 -0.07 0.03 -0.14 -0.23 -0.10 17 1 0.07 -0.04 0.13 0.13 -0.01 -0.02 -0.09 0.35 0.06 18 1 -0.04 -0.01 0.03 -0.19 -0.02 0.05 -0.03 -0.27 -0.10 19 1 0.05 -0.02 0.14 0.17 0.06 -0.02 0.14 0.31 -0.01 20 1 -0.04 -0.08 0.09 -0.13 0.00 0.03 0.04 -0.26 -0.16 21 6 0.01 0.02 0.11 0.01 -0.01 -0.03 -0.00 -0.00 -0.02 22 1 0.08 0.05 0.26 -0.01 -0.01 -0.07 -0.01 -0.01 -0.03 23 6 -0.13 -0.06 -0.14 0.04 0.02 0.06 0.01 0.01 0.02 24 1 -0.07 -0.04 -0.11 0.07 0.03 0.13 0.01 0.01 0.01 25 8 0.25 0.13 0.45 -0.09 -0.04 -0.15 -0.00 0.00 -0.01 26 6 -0.12 -0.02 -0.13 0.04 0.02 0.07 -0.00 0.00 -0.01 27 6 0.01 0.04 0.07 0.01 -0.01 -0.04 0.00 0.01 0.01 28 1 0.06 0.08 0.17 -0.02 -0.03 -0.07 0.01 0.01 0.02 29 1 -0.05 -0.02 -0.07 0.07 0.05 0.13 -0.01 -0.00 -0.03 22 23 24 A A A Frequencies -- 653.7758 701.7735 714.9189 Red. masses -- 4.3988 2.1133 5.6848 Frc consts -- 1.1078 0.6132 1.7119 IR Inten -- 18.7875 16.5505 5.8300 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.10 0.05 0.01 0.01 -0.01 0.06 0.10 0.04 2 8 -0.14 0.02 0.01 0.02 0.02 -0.01 0.06 0.11 -0.06 3 7 -0.00 -0.09 0.02 0.00 0.01 -0.01 -0.01 -0.00 -0.11 4 6 -0.17 -0.10 0.01 0.00 0.02 0.04 -0.03 0.01 0.29 5 8 0.13 0.01 -0.02 -0.02 0.01 -0.01 0.02 -0.06 -0.06 6 6 -0.21 0.10 -0.09 -0.00 -0.04 0.02 -0.21 -0.12 0.02 7 1 -0.41 0.30 -0.15 0.00 -0.06 0.02 -0.44 -0.06 -0.12 8 6 0.21 0.13 0.03 -0.01 -0.05 -0.00 -0.06 -0.08 0.00 9 1 0.43 0.33 -0.02 -0.05 -0.07 -0.02 -0.22 -0.12 -0.14 10 6 -0.00 0.01 -0.01 0.04 -0.06 0.11 0.15 0.01 -0.09 11 6 0.02 0.03 -0.04 -0.02 0.03 -0.08 0.10 0.13 0.07 12 6 0.05 -0.01 0.05 0.04 -0.05 0.14 0.08 0.16 0.01 13 6 -0.01 0.03 -0.06 -0.03 0.05 -0.08 -0.17 0.00 0.08 14 6 -0.02 0.00 0.07 0.04 -0.07 0.13 0.00 -0.14 -0.11 15 6 -0.03 0.04 -0.03 -0.02 0.02 -0.08 0.03 -0.15 -0.04 16 1 -0.03 0.04 -0.01 -0.12 0.20 -0.48 -0.08 -0.08 0.11 17 1 -0.01 -0.04 0.16 -0.01 0.06 -0.12 0.22 -0.07 -0.10 18 1 -0.03 -0.02 -0.09 -0.13 0.23 -0.48 -0.16 -0.03 0.14 19 1 0.08 -0.05 0.13 -0.02 0.06 -0.11 0.26 0.02 -0.08 20 1 0.03 0.03 -0.03 -0.13 0.20 -0.46 -0.04 0.06 0.13 21 6 0.01 -0.01 0.07 0.00 0.00 -0.00 -0.02 0.01 0.01 22 1 0.05 0.01 0.16 0.00 0.01 0.00 0.05 0.06 0.17 23 6 -0.03 -0.03 -0.06 0.00 0.00 0.00 -0.01 0.00 -0.03 24 1 -0.04 -0.03 -0.05 0.00 0.00 -0.00 -0.04 -0.01 -0.10 25 8 -0.00 -0.01 0.00 0.00 0.00 0.01 0.04 0.02 0.05 26 6 0.03 0.01 0.06 -0.01 -0.00 -0.01 -0.02 -0.01 -0.04 27 6 -0.01 -0.05 -0.06 -0.00 0.01 0.00 -0.03 0.00 0.00 28 1 -0.05 -0.08 -0.13 0.00 0.01 0.02 0.02 0.04 0.11 29 1 0.04 0.01 0.07 -0.01 -0.00 -0.01 -0.03 -0.03 -0.06 25 26 27 A A A Frequencies -- 720.9517 754.3263 772.9057 Red. masses -- 6.5095 4.5757 2.0645 Frc consts -- 1.9935 1.5340 0.7266 IR Inten -- 21.4131 5.2268 17.6856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.09 0.32 0.13 -0.02 0.28 0.05 0.04 0.14 2 8 -0.05 -0.10 -0.05 -0.07 -0.07 -0.04 -0.01 0.00 -0.04 3 7 -0.00 -0.07 -0.03 -0.00 -0.02 -0.14 -0.01 -0.03 -0.06 4 6 0.13 -0.12 -0.14 0.08 0.12 0.19 -0.02 0.01 -0.04 5 8 0.08 -0.14 0.07 -0.06 0.04 -0.06 -0.01 0.02 0.00 6 6 0.10 0.23 -0.12 0.06 -0.03 -0.09 0.03 -0.01 0.05 7 1 0.06 0.14 -0.20 -0.11 -0.09 -0.27 0.03 -0.06 0.02 8 6 -0.22 0.28 -0.05 0.10 -0.06 -0.12 -0.02 -0.04 -0.06 9 1 -0.35 0.18 -0.03 -0.05 -0.07 -0.35 -0.13 -0.09 -0.15 10 6 0.08 -0.02 -0.02 -0.08 0.05 -0.08 0.04 -0.07 0.15 11 6 0.05 0.04 0.02 -0.03 -0.09 0.04 -0.01 0.03 -0.07 12 6 0.06 0.06 0.05 -0.06 -0.07 -0.03 0.01 0.00 -0.01 13 6 -0.08 0.01 0.04 0.10 -0.04 0.04 -0.02 0.04 -0.09 14 6 0.01 -0.08 -0.00 -0.02 0.09 0.04 -0.01 0.01 -0.00 15 6 0.00 -0.09 -0.03 -0.00 0.05 0.09 -0.02 0.03 -0.07 16 1 -0.09 0.02 -0.19 0.00 0.09 -0.08 0.02 -0.05 0.12 17 1 0.07 0.06 -0.22 -0.21 0.17 -0.22 0.10 -0.19 0.45 18 1 -0.15 0.10 -0.21 0.02 0.10 -0.26 0.12 -0.23 0.46 19 1 0.08 0.11 -0.21 -0.21 0.11 -0.24 0.11 -0.19 0.44 20 1 -0.08 0.10 -0.16 0.01 0.00 -0.10 0.04 -0.05 0.10 21 6 -0.02 -0.01 0.00 -0.02 0.01 0.03 0.01 0.01 0.01 22 1 -0.02 0.00 0.03 -0.08 -0.09 -0.19 -0.04 -0.07 -0.16 23 6 -0.03 -0.02 -0.03 -0.01 0.00 -0.02 0.01 0.01 0.00 24 1 -0.03 -0.02 -0.02 -0.05 -0.01 -0.08 0.01 0.01 0.01 25 8 0.02 -0.00 0.02 0.03 0.02 0.06 0.01 0.00 0.01 26 6 0.02 -0.02 0.01 -0.02 -0.01 -0.03 -0.01 -0.00 -0.02 27 6 0.00 -0.02 0.01 -0.02 0.01 0.04 -0.01 0.01 0.03 28 1 0.05 0.02 0.12 -0.09 -0.03 -0.20 -0.05 -0.01 -0.10 29 1 0.01 -0.03 -0.01 -0.07 -0.04 -0.11 -0.06 -0.03 -0.10 28 29 30 A A A Frequencies -- 778.4364 782.6718 842.4054 Red. masses -- 1.3644 4.2295 1.2547 Frc consts -- 0.4871 1.5265 0.5246 IR Inten -- 74.5163 20.7059 0.1269 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.06 -0.12 -0.04 -0.14 0.00 -0.00 0.00 2 8 -0.01 0.00 -0.02 -0.00 -0.04 0.06 -0.00 0.00 -0.00 3 7 0.01 -0.00 -0.02 -0.01 -0.04 -0.06 -0.00 -0.00 -0.00 4 6 -0.01 -0.00 -0.02 0.19 0.12 0.26 0.00 0.00 0.00 5 8 -0.00 0.01 0.00 -0.03 -0.05 -0.06 -0.00 -0.00 0.00 6 6 0.00 -0.01 0.02 0.06 0.04 -0.21 0.00 -0.00 0.00 7 1 0.03 0.00 0.05 -0.07 -0.03 -0.36 0.03 0.03 0.04 8 6 0.01 -0.03 -0.03 -0.01 0.13 0.10 0.00 0.00 -0.00 9 1 0.01 -0.04 -0.04 0.02 0.13 0.15 0.03 -0.00 0.05 10 6 -0.01 0.00 0.00 0.01 -0.05 0.12 -0.00 -0.00 0.00 11 6 -0.01 -0.01 -0.00 -0.02 -0.01 -0.05 0.02 -0.03 0.07 12 6 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 0.01 -0.03 0.06 13 6 0.01 -0.00 -0.00 0.01 0.03 -0.07 0.00 -0.00 0.00 14 6 -0.01 0.02 0.01 -0.01 0.03 0.01 -0.01 0.03 -0.05 15 6 -0.00 0.01 0.01 -0.02 0.04 -0.03 -0.02 0.03 -0.08 16 1 0.00 0.01 0.00 0.01 -0.01 0.05 0.12 -0.22 0.48 17 1 -0.02 0.01 0.01 0.02 -0.10 0.29 0.10 -0.17 0.39 18 1 0.01 -0.01 0.01 0.10 -0.14 0.28 -0.00 0.01 -0.02 19 1 -0.02 -0.01 0.02 0.02 -0.12 0.28 -0.10 0.18 -0.40 20 1 0.01 -0.01 0.01 0.01 -0.04 0.02 -0.13 0.21 -0.47 21 6 -0.02 -0.03 -0.10 -0.03 -0.02 0.00 -0.01 0.00 -0.00 22 1 0.18 0.26 0.57 0.03 0.15 0.29 0.00 0.00 0.02 23 6 0.00 0.00 0.02 -0.03 -0.04 -0.02 0.00 0.00 -0.00 24 1 0.14 0.05 0.18 -0.06 -0.05 -0.12 -0.02 -0.00 -0.03 25 8 -0.01 0.01 0.02 -0.00 0.01 0.02 0.01 -0.00 -0.00 26 6 -0.01 0.02 0.00 0.02 -0.02 0.04 -0.00 -0.00 -0.00 27 6 -0.03 -0.02 -0.09 0.00 -0.03 -0.06 -0.01 -0.00 0.00 28 1 0.17 0.10 0.65 0.09 0.04 0.16 0.00 0.01 0.02 29 1 0.10 0.05 0.11 0.15 0.05 0.23 -0.02 -0.01 -0.03 31 32 33 A A A Frequencies -- 849.1942 870.4963 875.3648 Red. masses -- 2.0486 1.5303 1.6832 Frc consts -- 0.8704 0.6832 0.7599 IR Inten -- 5.8086 0.8771 3.9236 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.03 -0.01 0.00 0.01 0.00 -0.01 -0.03 2 8 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 0.01 3 7 0.00 -0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.01 4 6 0.01 0.02 0.02 0.01 -0.00 -0.01 0.00 -0.01 -0.03 5 8 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.01 -0.01 0.01 6 6 -0.00 -0.02 0.02 -0.02 0.01 0.00 0.01 0.02 0.02 7 1 0.26 0.24 0.38 0.05 0.09 0.11 -0.20 -0.28 -0.32 8 6 -0.00 0.03 0.00 0.02 0.00 -0.00 0.00 -0.01 0.02 9 1 0.26 0.01 0.46 -0.08 0.03 -0.23 -0.20 0.05 -0.42 10 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.01 0.00 13 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 6 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 15 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 1 -0.02 0.04 -0.07 0.00 -0.00 0.01 0.01 -0.01 0.03 17 1 -0.02 0.02 -0.04 -0.00 0.00 -0.00 -0.01 -0.00 0.01 18 1 0.01 -0.01 0.02 -0.00 0.00 -0.01 -0.00 0.01 -0.02 19 1 0.01 -0.03 0.06 -0.00 0.00 -0.01 -0.02 0.01 -0.02 20 1 0.01 -0.02 0.05 0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.10 0.03 0.01 0.08 0.06 -0.01 -0.08 -0.01 0.03 22 1 0.04 -0.05 0.16 0.03 -0.09 -0.25 0.01 -0.13 0.04 23 6 -0.01 0.06 -0.04 0.06 -0.04 0.06 -0.04 0.10 -0.01 24 1 -0.30 -0.03 -0.25 -0.30 -0.17 -0.43 0.08 0.15 0.49 25 8 0.19 -0.03 -0.07 0.01 -0.01 -0.00 0.12 -0.02 -0.08 26 6 -0.02 -0.08 0.00 -0.07 -0.08 -0.02 -0.02 -0.07 0.05 27 6 -0.10 -0.02 0.02 -0.09 0.06 -0.03 -0.04 -0.00 0.02 28 1 0.05 0.13 0.11 -0.03 0.09 0.24 0.04 0.11 -0.10 29 1 -0.29 -0.10 -0.21 0.32 0.13 0.56 0.03 0.15 0.40 34 35 36 A A A Frequencies -- 883.0467 915.2671 923.2584 Red. masses -- 2.7422 1.4044 1.3130 Frc consts -- 1.2598 0.6932 0.6594 IR Inten -- 0.1219 1.8962 6.0269 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 2 8 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 3 7 0.00 -0.00 0.00 0.00 0.03 0.01 -0.00 0.00 0.00 4 6 -0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.01 5 8 0.01 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 6 6 0.01 0.01 -0.03 -0.01 0.00 -0.00 0.00 -0.00 -0.01 7 1 -0.11 -0.13 -0.21 -0.02 0.03 0.00 -0.04 -0.06 -0.07 8 6 -0.01 0.02 0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.01 9 1 0.08 0.01 0.19 0.02 0.01 -0.00 0.03 -0.01 0.09 10 6 -0.00 0.00 -0.00 -0.01 0.03 -0.06 -0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.02 -0.04 0.09 0.00 -0.00 0.00 12 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 -0.02 0.04 -0.09 -0.00 0.00 -0.00 14 6 -0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 0.02 -0.04 0.09 0.00 -0.00 0.00 16 1 0.00 0.00 0.00 -0.12 0.21 -0.50 -0.00 0.00 -0.01 17 1 -0.00 0.00 -0.00 0.03 -0.04 0.08 0.00 -0.00 0.00 18 1 -0.00 0.00 -0.00 0.13 -0.23 0.51 0.00 -0.00 0.01 19 1 -0.00 -0.00 0.00 0.00 -0.02 0.04 0.00 -0.00 0.00 20 1 0.00 -0.00 0.00 -0.14 0.21 -0.49 -0.00 0.00 -0.01 21 6 0.15 0.11 -0.11 0.00 -0.00 -0.00 0.02 0.02 0.10 22 1 0.28 0.01 -0.01 0.01 -0.00 0.00 -0.19 -0.27 -0.56 23 6 0.08 -0.07 -0.07 -0.00 -0.00 -0.00 -0.03 0.02 -0.02 24 1 0.20 -0.03 0.52 0.01 0.00 0.03 0.07 0.06 0.18 25 8 0.01 -0.12 0.03 0.00 -0.00 -0.00 0.00 -0.01 0.00 26 6 -0.08 -0.02 0.11 -0.00 0.00 -0.00 0.03 0.03 0.00 27 6 -0.15 0.16 0.02 0.00 0.00 0.00 -0.02 -0.04 -0.10 28 1 -0.27 0.05 -0.01 -0.01 -0.00 -0.01 0.19 0.09 0.63 29 1 -0.20 -0.30 -0.36 0.02 0.01 0.03 -0.07 -0.06 -0.19 37 38 39 A A A Frequencies -- 942.5631 961.5532 975.0286 Red. masses -- 1.3531 1.3452 4.3517 Frc consts -- 0.7083 0.7328 2.4375 IR Inten -- 7.7039 0.2567 20.9152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 -0.00 0.00 -0.00 0.10 -0.01 -0.01 2 8 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.05 -0.02 3 7 -0.06 0.00 0.00 0.00 -0.00 -0.00 0.23 -0.02 -0.07 4 6 -0.03 0.01 0.04 -0.00 -0.00 0.00 0.08 -0.01 -0.01 5 8 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.05 0.01 6 6 0.04 0.01 -0.06 0.00 0.00 -0.00 -0.20 0.00 0.04 7 1 0.10 0.35 0.17 -0.00 -0.00 -0.00 -0.05 -0.00 0.18 8 6 0.03 -0.04 -0.05 0.00 -0.00 0.00 -0.24 0.02 -0.00 9 1 0.14 -0.21 0.44 -0.00 -0.00 -0.00 0.12 0.07 0.50 10 6 -0.03 0.00 0.01 -0.00 -0.00 0.00 0.17 -0.02 -0.05 11 6 0.01 0.01 -0.00 -0.02 0.03 -0.07 -0.02 -0.04 -0.02 12 6 0.03 0.03 0.00 0.02 -0.03 0.08 -0.13 -0.12 -0.02 13 6 -0.01 -0.00 0.01 -0.00 -0.00 0.01 0.02 -0.00 -0.00 14 6 0.01 -0.03 -0.02 -0.02 0.04 -0.09 -0.07 0.14 0.08 15 6 0.00 -0.01 -0.01 0.02 -0.03 0.07 -0.00 0.05 0.02 16 1 0.01 -0.02 0.00 -0.09 0.18 -0.38 -0.03 0.08 0.04 17 1 0.04 -0.02 -0.02 0.13 -0.23 0.50 -0.16 0.10 0.12 18 1 -0.01 0.01 -0.02 -0.01 0.02 -0.03 0.01 0.01 -0.02 19 1 0.05 0.01 -0.01 -0.11 0.21 -0.46 -0.21 -0.07 0.02 20 1 0.02 0.01 0.02 0.11 -0.18 0.39 -0.06 -0.07 -0.01 21 6 0.02 -0.01 0.02 0.00 0.00 -0.00 0.04 -0.00 0.03 22 1 -0.02 -0.06 -0.09 0.00 0.00 0.00 -0.04 -0.02 -0.12 23 6 -0.04 -0.02 -0.03 0.00 -0.00 0.00 -0.03 -0.05 -0.02 24 1 0.22 0.07 0.45 -0.01 -0.00 -0.01 0.14 0.01 0.28 25 8 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 26 6 -0.04 0.00 -0.04 0.00 0.00 0.00 -0.04 0.02 -0.07 27 6 0.02 0.02 0.01 -0.00 -0.00 -0.00 0.04 0.01 0.02 28 1 -0.01 0.00 -0.11 -0.00 -0.00 0.00 -0.03 -0.04 -0.11 29 1 0.23 0.19 0.42 -0.01 -0.00 -0.01 0.19 0.17 0.31 40 41 42 A A A Frequencies -- 979.9236 989.1567 1020.9377 Red. masses -- 1.3483 1.2466 6.1473 Frc consts -- 0.7628 0.7186 3.7752 IR Inten -- 1.5042 0.1921 0.1531 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 8 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 7 -0.02 0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 4 6 -0.06 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 5 8 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 -0.00 7 1 -0.30 -0.41 -0.51 -0.00 -0.01 -0.01 -0.01 0.02 -0.01 8 6 -0.05 0.00 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 0.00 9 1 0.26 -0.05 0.53 -0.00 -0.01 0.02 -0.01 -0.01 0.00 10 6 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.03 -0.00 -0.01 11 6 0.00 0.00 0.00 -0.01 0.01 -0.03 -0.10 0.34 0.18 12 6 0.01 0.01 0.00 0.02 -0.03 0.07 -0.04 -0.06 -0.01 13 6 -0.00 -0.00 0.00 -0.02 0.04 -0.08 0.35 -0.04 -0.10 14 6 0.01 -0.01 -0.01 0.01 -0.03 0.07 -0.01 0.06 0.03 15 6 0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.24 -0.31 -0.08 16 1 -0.00 0.00 -0.01 0.05 -0.09 0.20 -0.21 -0.34 -0.16 17 1 0.01 -0.01 0.00 -0.11 0.20 -0.44 0.04 0.06 0.04 18 1 -0.00 0.00 -0.01 0.13 -0.23 0.51 0.36 -0.04 -0.11 19 1 0.02 -0.00 0.01 -0.12 0.21 -0.47 0.00 -0.06 -0.05 20 1 0.00 0.01 -0.01 0.07 -0.10 0.23 -0.02 0.36 0.23 21 6 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 22 1 -0.01 0.03 0.02 -0.00 0.00 -0.00 0.01 -0.00 0.00 23 6 0.02 0.01 0.05 0.00 0.00 0.00 -0.00 0.00 0.00 24 1 -0.15 -0.04 -0.22 0.00 0.00 -0.00 -0.01 -0.00 0.00 25 8 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 26 6 -0.00 -0.03 -0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 28 1 0.02 0.02 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 29 1 0.09 0.02 0.10 0.00 0.00 0.00 0.00 0.00 -0.00 43 44 45 A A A Frequencies -- 1041.0610 1044.4932 1056.8602 Red. masses -- 1.6302 1.6451 3.3337 Frc consts -- 1.0410 1.0575 2.1939 IR Inten -- 21.5207 0.9363 12.8563 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.10 0.01 0.06 2 8 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.09 0.01 3 7 -0.01 -0.01 0.00 0.00 -0.05 0.01 -0.00 0.29 -0.08 4 6 0.00 0.00 0.00 -0.02 0.00 -0.00 0.10 -0.03 -0.06 5 8 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.08 0.04 6 6 0.01 -0.01 0.01 0.01 0.01 -0.00 -0.10 -0.01 0.06 7 1 0.04 -0.14 -0.03 0.04 -0.02 0.01 -0.47 0.17 -0.13 8 6 0.00 0.02 0.00 -0.01 0.00 -0.00 0.10 -0.04 -0.04 9 1 0.03 0.09 -0.09 -0.05 -0.04 0.02 0.52 0.26 -0.00 10 6 -0.02 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.03 0.08 11 6 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.02 -0.04 -0.04 12 6 0.01 0.02 0.00 0.00 0.00 -0.00 -0.04 -0.02 -0.00 13 6 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.04 0.02 14 6 0.00 -0.02 -0.01 -0.01 0.01 0.00 0.03 -0.04 -0.02 15 6 -0.00 0.00 0.00 0.01 0.00 0.00 -0.05 -0.04 -0.03 16 1 -0.01 0.01 0.01 0.01 0.01 -0.02 -0.06 -0.06 0.10 17 1 -0.01 -0.02 -0.01 -0.02 0.00 0.01 0.13 0.01 -0.05 18 1 0.01 -0.00 -0.00 -0.01 -0.03 -0.01 0.05 0.22 0.09 19 1 0.00 0.02 0.01 0.02 -0.01 -0.01 -0.13 0.04 0.04 20 1 -0.01 -0.00 0.00 -0.01 0.02 -0.01 0.10 -0.07 0.05 21 6 0.01 0.04 0.00 -0.04 0.03 0.03 -0.01 0.01 0.01 22 1 -0.38 0.54 -0.10 -0.32 0.35 -0.08 -0.11 0.11 -0.03 23 6 -0.03 -0.13 0.05 0.08 -0.10 0.00 0.02 -0.03 0.00 24 1 -0.10 -0.16 0.15 0.41 0.00 -0.07 0.11 -0.00 -0.02 25 8 0.10 -0.01 -0.06 -0.01 0.07 -0.01 0.00 0.02 -0.00 26 6 -0.04 0.11 -0.02 -0.08 -0.11 0.06 -0.02 -0.03 0.02 27 6 0.01 -0.03 0.02 0.04 0.02 -0.04 0.01 0.00 -0.01 28 1 -0.33 -0.41 0.19 0.42 0.42 -0.17 0.11 0.10 -0.04 29 1 -0.18 0.23 0.04 -0.38 0.01 0.04 -0.10 0.01 0.02 46 47 48 A A A Frequencies -- 1060.2169 1072.3484 1096.2244 Red. masses -- 2.0234 1.3509 1.4975 Frc consts -- 1.3401 0.9153 1.0602 IR Inten -- 0.4337 10.1660 3.9428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.01 2 8 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 3 7 -0.01 0.01 0.00 0.04 0.00 -0.01 0.03 0.00 -0.00 4 6 -0.02 -0.01 -0.00 -0.00 -0.01 -0.01 -0.02 -0.01 -0.01 5 8 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 6 6 0.03 0.03 -0.01 0.01 0.07 -0.01 0.01 0.03 0.01 7 1 -0.19 0.22 -0.10 -0.37 0.44 -0.14 -0.20 0.22 -0.07 8 6 0.04 -0.03 0.01 0.01 -0.07 0.02 0.02 -0.02 0.02 9 1 -0.17 -0.22 0.04 -0.36 -0.42 0.12 -0.18 -0.21 0.06 10 6 0.02 -0.00 -0.00 0.04 -0.00 -0.01 0.03 -0.00 -0.01 11 6 0.06 0.04 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 -0.00 12 6 -0.05 -0.15 -0.05 -0.00 0.03 0.02 -0.01 0.00 0.00 13 6 -0.13 0.01 0.04 0.05 -0.00 -0.01 0.01 -0.00 -0.00 14 6 0.01 0.15 0.06 -0.02 -0.03 -0.01 -0.01 0.00 0.00 15 6 0.04 -0.05 -0.03 -0.01 0.02 0.01 0.00 0.01 0.00 16 1 0.26 -0.21 -0.17 -0.11 0.10 0.08 -0.03 0.04 0.02 17 1 0.34 0.29 0.04 -0.15 -0.08 -0.00 -0.06 -0.02 0.01 18 1 -0.14 0.02 0.04 0.05 -0.00 -0.01 0.01 -0.01 -0.01 19 1 0.20 -0.34 -0.20 -0.11 0.11 0.08 -0.04 0.02 0.02 20 1 0.34 0.15 -0.01 -0.14 -0.07 0.00 -0.07 -0.03 0.00 21 6 0.01 0.00 -0.01 0.04 -0.00 -0.02 -0.10 0.02 0.03 22 1 -0.02 0.06 0.00 0.07 -0.01 0.02 -0.29 0.25 -0.03 23 6 -0.01 -0.00 0.02 -0.02 0.01 0.05 0.08 0.01 -0.04 24 1 -0.12 -0.04 -0.02 -0.28 -0.08 -0.02 0.43 0.13 -0.18 25 8 0.02 -0.00 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.00 26 6 -0.00 0.02 0.02 -0.03 0.02 0.04 0.08 -0.03 -0.03 27 6 0.01 -0.01 -0.00 0.04 -0.01 -0.02 -0.10 0.00 0.04 28 1 -0.03 -0.05 0.04 0.07 0.02 0.01 -0.30 -0.21 0.12 29 1 -0.11 0.02 -0.04 -0.28 0.07 -0.06 0.42 -0.23 -0.07 49 50 51 A A A Frequencies -- 1117.5804 1162.8817 1171.5061 Red. masses -- 1.6517 3.6322 2.9822 Frc consts -- 1.2155 2.8940 2.4115 IR Inten -- 2.3236 62.7492 3.8624 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.02 0.17 -0.13 -0.03 -0.00 0.01 0.01 2 8 -0.01 0.00 0.00 -0.03 -0.05 0.02 0.00 0.00 -0.00 3 7 -0.00 -0.00 -0.01 0.01 0.28 -0.07 0.00 -0.01 0.00 4 6 -0.06 -0.02 0.03 -0.17 -0.09 0.09 0.00 0.00 0.01 5 8 0.01 0.00 -0.01 0.03 -0.06 0.01 0.00 -0.00 -0.00 6 6 0.03 0.01 -0.03 0.08 0.03 -0.07 -0.01 0.00 -0.01 7 1 0.19 -0.05 0.06 0.43 -0.08 0.15 0.09 -0.01 0.07 8 6 -0.03 0.02 0.02 -0.08 0.07 0.04 -0.01 -0.01 -0.01 9 1 -0.20 -0.09 -0.02 -0.43 -0.15 -0.08 0.10 0.05 0.04 10 6 0.01 0.05 0.01 0.01 0.01 0.04 -0.00 0.00 -0.00 11 6 0.09 -0.05 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 12 6 -0.06 -0.05 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 13 6 0.02 0.08 0.03 -0.01 -0.03 -0.01 0.00 0.00 0.00 14 6 0.04 -0.06 -0.03 -0.01 0.02 0.01 0.00 -0.00 -0.00 15 6 -0.10 -0.03 0.01 0.04 -0.01 -0.03 -0.00 -0.00 0.00 16 1 -0.38 0.17 0.18 0.28 -0.20 -0.09 -0.00 0.00 -0.01 17 1 0.24 0.02 -0.05 -0.08 -0.01 0.01 0.00 -0.00 -0.00 18 1 0.11 0.51 0.20 -0.05 -0.21 -0.08 0.00 0.01 0.00 19 1 -0.22 0.07 0.09 0.08 -0.03 -0.04 0.00 0.00 0.00 20 1 0.44 0.09 -0.07 -0.32 -0.15 0.09 0.01 0.01 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.12 0.11 -0.06 22 1 -0.02 0.02 -0.01 -0.05 0.06 -0.02 -0.18 0.53 -0.15 23 6 0.01 0.00 0.00 0.02 0.02 -0.00 -0.04 0.22 -0.08 24 1 0.02 0.01 -0.01 0.03 0.02 -0.05 -0.15 0.21 0.05 25 8 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.06 0.01 0.04 26 6 -0.00 -0.00 -0.00 -0.03 0.01 -0.01 -0.06 -0.22 0.06 27 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.12 -0.13 0.01 28 1 0.00 0.01 -0.00 0.04 0.04 -0.01 -0.19 -0.51 0.17 29 1 0.00 -0.00 0.00 -0.04 0.04 0.04 -0.16 -0.13 0.17 52 53 54 A A A Frequencies -- 1194.0898 1205.8631 1213.7994 Red. masses -- 1.0943 4.0492 1.2562 Frc consts -- 0.9193 3.4691 1.0904 IR Inten -- 0.0297 39.1032 16.6380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.02 -0.01 -0.00 0.05 -0.02 -0.01 2 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 3 7 -0.00 -0.01 0.00 0.00 0.03 -0.01 0.02 -0.00 -0.01 4 6 0.00 0.00 -0.00 -0.03 -0.01 0.01 0.05 0.01 -0.01 5 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 6 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.01 0.00 7 1 -0.00 -0.00 -0.00 0.05 -0.01 0.03 -0.05 0.04 0.00 8 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.01 0.01 9 1 0.00 0.00 0.00 -0.04 -0.02 -0.02 -0.05 -0.04 0.02 10 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.08 0.01 0.02 11 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.02 0.00 12 6 0.03 -0.02 -0.02 -0.00 -0.00 -0.00 -0.01 0.04 0.02 13 6 0.01 0.06 0.02 -0.00 -0.00 -0.00 -0.01 0.00 0.00 14 6 -0.04 -0.02 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.01 15 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.03 -0.03 -0.02 16 1 0.13 -0.10 -0.08 0.01 -0.01 -0.00 0.41 -0.31 -0.24 17 1 -0.46 -0.18 0.04 0.01 0.01 -0.00 -0.37 -0.17 0.02 18 1 0.13 0.60 0.24 -0.00 -0.02 -0.01 -0.01 -0.00 0.00 19 1 0.36 -0.26 -0.21 -0.01 0.00 0.00 -0.28 0.24 0.18 20 1 -0.17 -0.07 0.01 -0.03 -0.02 0.01 0.52 0.22 -0.04 21 6 0.00 0.00 -0.00 0.06 0.02 -0.02 -0.00 -0.00 0.00 22 1 0.00 -0.00 0.00 0.21 -0.16 0.03 -0.01 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.14 -0.16 0.10 0.00 0.00 0.00 24 1 -0.00 -0.00 0.00 -0.21 -0.19 0.46 0.01 0.00 -0.01 25 8 0.00 0.00 -0.00 0.00 0.31 -0.10 0.00 0.00 -0.00 26 6 0.00 -0.00 0.00 0.13 -0.21 0.02 0.00 -0.00 0.00 27 6 -0.00 0.00 0.00 -0.05 0.03 0.00 -0.00 0.00 0.00 28 1 -0.00 -0.00 0.00 -0.23 -0.17 0.07 -0.01 -0.01 0.00 29 1 0.00 -0.00 -0.00 0.20 -0.44 -0.26 0.02 -0.02 -0.01 55 56 57 A A A Frequencies -- 1230.3138 1305.8807 1332.3212 Red. masses -- 3.2271 1.2489 1.7808 Frc consts -- 2.8780 1.2548 1.8624 IR Inten -- 64.7210 0.0387 0.2360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.07 0.03 -0.00 0.00 -0.00 0.04 -0.02 0.01 2 8 0.02 -0.02 -0.00 -0.00 -0.00 0.00 0.01 0.03 -0.01 3 7 -0.04 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.18 -0.04 0.06 0.00 0.00 0.00 -0.04 -0.02 0.00 5 8 0.02 0.02 -0.01 0.00 -0.00 0.00 -0.01 0.03 -0.01 6 6 0.09 -0.05 -0.01 -0.01 0.01 0.00 0.15 -0.09 -0.03 7 1 0.17 -0.15 -0.01 0.02 -0.06 -0.01 -0.32 0.59 -0.06 8 6 0.09 0.03 -0.03 0.01 0.01 -0.01 -0.15 -0.05 0.07 9 1 0.18 0.13 -0.09 -0.02 -0.04 0.04 0.33 0.52 -0.27 10 6 0.25 -0.03 -0.07 0.00 0.00 0.00 -0.01 -0.03 -0.01 11 6 0.08 0.01 -0.02 -0.00 -0.00 -0.00 0.02 0.01 0.00 12 6 -0.10 -0.03 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.01 13 6 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 14 6 -0.08 0.05 0.04 -0.00 -0.00 -0.00 0.02 0.01 -0.00 15 6 0.07 -0.02 -0.03 -0.00 -0.00 -0.00 -0.01 0.01 0.01 16 1 0.06 -0.00 -0.02 0.00 -0.00 -0.00 -0.03 0.02 0.02 17 1 -0.56 -0.14 0.08 0.00 0.00 -0.00 -0.04 -0.01 0.00 18 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 19 1 -0.48 0.24 0.23 -0.00 0.00 0.00 0.03 -0.02 -0.02 20 1 0.06 -0.01 -0.01 -0.00 -0.00 0.00 0.03 0.02 0.00 21 6 0.00 0.00 -0.01 -0.03 0.06 -0.01 0.00 0.01 0.00 22 1 0.02 -0.01 0.01 0.25 -0.30 0.05 0.02 -0.02 -0.00 23 6 -0.00 -0.00 -0.00 -0.06 -0.03 0.04 -0.01 -0.00 0.01 24 1 -0.05 -0.02 0.04 0.47 0.16 -0.29 0.06 0.02 -0.03 25 8 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.00 0.00 26 6 -0.00 0.01 -0.00 0.06 -0.05 -0.02 0.01 -0.01 -0.01 27 6 0.00 -0.01 -0.00 0.03 0.05 -0.03 -0.00 0.01 -0.00 28 1 0.02 0.01 -0.00 -0.26 -0.27 0.13 -0.02 -0.01 0.01 29 1 -0.05 0.05 0.02 -0.46 0.31 0.15 -0.06 0.04 0.02 58 59 60 A A A Frequencies -- 1351.5076 1371.5344 1393.2075 Red. masses -- 4.1226 1.5506 6.7825 Frc consts -- 4.4367 1.7186 7.7566 IR Inten -- 0.6308 1.0575 516.4006 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.23 0.12 0.02 2 8 0.01 0.03 -0.01 -0.00 -0.01 0.00 0.02 -0.05 0.01 3 7 -0.00 -0.07 0.01 0.01 0.03 -0.00 0.45 -0.04 -0.12 4 6 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.23 -0.08 0.09 5 8 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.02 0.05 -0.02 6 6 0.03 -0.02 -0.01 0.00 -0.00 -0.00 0.05 -0.11 0.04 7 1 -0.08 0.13 -0.02 0.00 0.00 0.00 -0.07 -0.01 0.01 8 6 -0.03 -0.02 0.02 -0.00 0.00 0.00 0.06 0.11 -0.03 9 1 0.09 0.12 -0.06 -0.00 0.01 -0.01 -0.07 0.01 0.00 10 6 0.06 0.30 0.10 -0.01 -0.03 -0.01 -0.21 0.02 0.06 11 6 -0.13 -0.08 0.00 -0.12 -0.03 0.02 -0.07 -0.02 0.01 12 6 0.15 -0.13 -0.10 0.03 -0.01 -0.01 0.03 0.05 0.02 13 6 0.03 0.14 0.06 0.02 0.11 0.04 0.02 -0.01 -0.01 14 6 -0.20 -0.09 0.01 -0.03 0.00 0.01 -0.00 -0.05 -0.03 15 6 0.10 -0.10 -0.07 0.10 -0.06 -0.05 -0.06 0.04 0.03 16 1 0.22 -0.20 -0.16 -0.39 0.32 0.24 0.20 -0.17 -0.10 17 1 0.44 0.15 -0.04 -0.29 -0.10 0.03 0.28 0.04 -0.05 18 1 -0.01 -0.02 -0.01 -0.07 -0.33 -0.13 0.03 0.01 -0.00 19 1 -0.35 0.23 0.20 0.24 -0.16 -0.13 0.23 -0.08 -0.09 20 1 -0.31 -0.15 -0.00 0.51 0.23 -0.04 0.21 0.11 -0.04 21 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 0.06 -0.01 22 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.05 -0.04 0.01 23 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.06 -0.02 -0.04 24 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.20 -0.12 0.23 25 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.04 0.01 0.03 26 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.06 -0.01 -0.05 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.06 0.02 28 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.05 0.03 -0.01 29 1 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.19 0.24 0.11 61 62 63 A A A Frequencies -- 1410.1035 1441.8147 1467.6829 Red. masses -- 3.2699 3.0768 2.8388 Frc consts -- 3.8308 3.7685 3.6028 IR Inten -- 69.3193 15.0670 14.5213 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.05 -0.03 0.01 -0.00 -0.01 0.00 -0.00 0.00 2 8 -0.03 -0.01 0.01 -0.02 -0.02 0.01 0.00 0.00 -0.00 3 7 -0.10 0.01 0.03 0.02 -0.00 -0.00 0.00 0.00 -0.00 4 6 0.08 0.02 -0.06 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 5 8 -0.03 0.02 0.01 -0.02 0.03 -0.00 -0.00 0.00 -0.00 6 6 0.03 -0.20 0.09 0.03 -0.21 0.07 0.01 0.00 0.00 7 1 -0.35 0.19 0.02 -0.28 0.13 0.02 -0.01 0.01 -0.01 8 6 0.03 0.21 -0.04 0.04 0.21 -0.06 -0.01 -0.00 -0.01 9 1 -0.36 -0.15 0.12 -0.28 -0.10 0.08 0.01 0.01 0.00 10 6 0.04 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 11 6 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 13 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 14 6 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 16 1 -0.04 0.03 0.02 0.01 -0.01 -0.00 0.00 -0.00 0.00 17 1 -0.05 -0.01 0.01 0.02 0.01 -0.00 -0.00 -0.00 -0.00 18 1 -0.01 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 19 1 -0.05 0.02 0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 20 1 -0.04 -0.02 0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 21 6 -0.05 0.11 -0.02 0.08 -0.06 0.00 -0.21 0.09 0.03 22 1 0.08 -0.06 0.01 0.01 0.02 -0.02 0.18 -0.48 0.10 23 6 0.10 -0.03 -0.09 -0.16 0.03 0.06 0.16 -0.04 -0.04 24 1 -0.26 -0.17 0.36 0.40 0.24 -0.30 -0.24 -0.21 0.19 25 8 -0.06 0.02 0.05 0.06 -0.02 -0.05 0.00 0.02 -0.01 26 6 0.10 -0.03 -0.09 -0.16 0.02 0.06 -0.16 -0.01 0.06 27 6 -0.05 -0.10 0.04 0.08 0.05 -0.03 0.21 0.05 -0.07 28 1 0.08 0.04 -0.02 0.01 -0.03 -0.01 -0.20 -0.45 0.19 29 1 -0.25 0.35 0.20 0.39 -0.38 -0.11 0.23 -0.29 -0.04 64 65 66 A A A Frequencies -- 1503.6930 1533.9432 1549.3431 Red. masses -- 2.3130 3.6261 2.2751 Frc consts -- 3.0814 5.0270 3.2176 IR Inten -- 5.7549 0.8085 94.9033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 2 8 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 7 0.00 0.04 0.00 0.00 0.00 -0.00 -0.06 0.01 0.02 4 6 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 5 8 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 6 6 -0.00 0.00 -0.00 0.00 0.05 -0.01 0.00 0.00 -0.00 7 1 0.01 -0.00 0.00 0.03 -0.04 -0.04 0.00 -0.00 -0.00 8 6 -0.00 -0.00 0.00 0.00 -0.05 0.02 0.00 -0.00 -0.00 9 1 -0.00 -0.00 -0.00 0.03 0.01 -0.06 0.00 -0.00 -0.00 10 6 -0.03 -0.15 -0.06 -0.00 -0.00 -0.00 0.15 -0.02 -0.05 11 6 -0.09 0.06 0.05 -0.00 0.00 0.00 -0.09 -0.08 -0.02 12 6 0.14 -0.00 -0.04 0.00 0.00 -0.00 -0.08 0.11 0.07 13 6 -0.03 -0.12 -0.05 -0.00 -0.00 -0.00 0.10 -0.01 -0.03 14 6 -0.14 0.03 0.05 -0.00 0.00 0.00 -0.12 -0.08 -0.01 15 6 0.11 0.04 -0.01 0.00 -0.00 -0.00 -0.05 0.10 0.06 16 1 -0.09 0.21 0.12 -0.00 0.00 0.00 0.37 -0.20 -0.18 17 1 0.33 0.22 0.02 -0.00 0.00 0.00 0.45 0.13 -0.05 18 1 0.13 0.59 0.23 0.00 0.00 0.00 0.12 -0.01 -0.04 19 1 -0.22 0.28 0.19 -0.00 0.00 0.00 0.37 -0.22 -0.19 20 1 0.18 0.19 0.03 0.00 0.00 0.00 0.44 0.12 -0.07 21 6 -0.00 -0.00 0.00 -0.01 0.30 -0.09 -0.00 0.00 -0.00 22 1 -0.00 -0.00 0.00 0.40 -0.20 -0.05 0.00 -0.00 -0.00 23 6 0.00 0.00 -0.00 -0.07 -0.08 0.06 0.00 -0.00 -0.00 24 1 -0.00 -0.00 0.00 0.38 0.07 -0.15 -0.00 -0.00 0.00 25 8 -0.00 0.00 0.00 0.03 -0.01 -0.02 -0.00 0.00 0.00 26 6 0.00 -0.00 -0.00 -0.07 0.10 0.00 0.00 -0.00 -0.00 27 6 0.00 0.00 -0.00 -0.02 -0.30 0.10 -0.00 -0.00 0.00 28 1 -0.00 -0.00 0.00 0.40 0.12 -0.15 0.00 0.00 -0.00 29 1 -0.00 0.00 0.00 0.38 -0.16 -0.08 -0.00 0.00 0.00 67 68 69 A A A Frequencies -- 1646.4404 1661.5434 1791.0048 Red. masses -- 5.8367 5.4967 12.3639 Frc consts -- 9.3221 8.9409 23.3667 IR Inten -- 2.2126 23.6963 541.4605 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 0.02 0.01 -0.01 0.25 0.50 -0.18 2 8 -0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.14 -0.32 0.11 3 7 0.00 0.04 -0.00 0.01 -0.00 -0.00 -0.00 -0.06 0.01 4 6 -0.00 0.01 -0.00 0.02 -0.01 -0.00 -0.23 0.50 -0.12 5 8 0.00 -0.02 0.00 -0.01 0.01 -0.00 0.12 -0.33 0.08 6 6 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.03 -0.06 0.01 7 1 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.09 0.11 -0.01 8 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.03 -0.05 0.02 9 1 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.10 0.10 -0.05 10 6 -0.07 -0.29 -0.11 -0.18 0.02 0.06 0.01 0.06 0.01 11 6 0.14 0.17 0.04 0.29 0.04 -0.06 0.01 -0.01 -0.00 12 6 0.03 -0.20 -0.10 -0.25 0.10 0.11 -0.01 0.01 0.01 13 6 0.08 0.34 0.13 0.14 -0.02 -0.04 -0.00 -0.01 -0.00 14 6 -0.12 -0.19 -0.05 -0.28 -0.04 0.05 0.02 0.00 -0.00 15 6 -0.05 0.19 0.10 0.26 -0.10 -0.11 -0.01 -0.01 0.00 16 1 0.28 -0.04 -0.08 -0.23 0.28 0.18 0.03 -0.03 -0.07 17 1 0.24 -0.06 -0.09 0.29 0.19 0.02 -0.02 -0.01 0.00 18 1 -0.10 -0.45 -0.18 0.16 -0.01 -0.04 -0.00 -0.01 -0.01 19 1 -0.25 -0.02 0.06 0.20 -0.24 -0.16 0.01 -0.01 -0.01 20 1 -0.29 0.01 0.09 -0.33 -0.22 -0.01 -0.08 -0.03 -0.04 21 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 22 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 24 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.01 -0.03 25 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 28 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 29 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.03 70 71 72 A A A Frequencies -- 1843.3067 3184.5207 3195.3329 Red. masses -- 12.4146 1.0855 1.0905 Frc consts -- 24.8530 6.4856 6.5599 IR Inten -- 67.4182 0.0294 20.6653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.50 0.17 -0.00 0.00 0.00 0.00 0.00 -0.00 2 8 0.12 0.30 -0.11 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 7 0.06 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 -0.21 0.54 -0.13 -0.00 -0.00 0.00 -0.00 0.00 -0.00 5 8 0.12 -0.33 0.08 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 0.04 -0.05 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 1 -0.09 0.12 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 0.04 0.04 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 -0.09 -0.11 0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 -0.05 0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 11 6 0.02 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 12 6 -0.01 0.01 0.01 0.03 0.03 0.01 -0.04 -0.05 -0.01 13 6 0.01 -0.00 -0.00 -0.05 0.01 0.02 0.00 0.00 0.00 14 6 -0.01 -0.00 0.00 0.01 -0.04 -0.02 0.02 -0.05 -0.03 15 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 16 1 -0.00 0.02 -0.02 -0.05 -0.06 -0.01 -0.06 -0.08 -0.02 17 1 0.02 0.01 0.00 -0.16 0.44 0.24 -0.20 0.58 0.32 18 1 0.01 0.00 -0.00 0.64 -0.07 -0.19 -0.02 -0.00 0.00 19 1 0.01 -0.01 -0.01 -0.33 -0.38 -0.09 0.45 0.52 0.12 20 1 0.01 -0.02 0.02 -0.02 0.05 0.03 0.02 -0.07 -0.04 21 6 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 1 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 1 -0.03 -0.00 -0.04 -0.00 0.00 0.00 -0.00 0.00 -0.00 25 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 28 1 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 29 1 -0.03 -0.02 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 73 74 75 A A A Frequencies -- 3208.2460 3242.1682 3244.3513 Red. masses -- 1.0960 1.0894 1.0927 Frc consts -- 6.6468 6.7473 6.7766 IR Inten -- 35.7573 2.5398 2.6623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 -0.00 -0.00 0.00 0.04 0.02 -0.04 -0.00 -0.00 0.00 7 1 0.00 0.00 -0.00 -0.43 -0.28 0.52 0.00 0.00 -0.00 8 6 -0.00 0.00 0.00 -0.03 0.04 0.02 0.00 -0.00 -0.00 9 1 0.00 -0.00 -0.00 0.39 -0.49 -0.25 -0.00 0.00 0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.06 0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 14 6 -0.01 0.04 0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.01 15 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.06 -0.06 -0.01 16 1 0.07 0.08 0.02 0.00 0.00 0.00 0.64 0.72 0.16 17 1 0.13 -0.38 -0.21 -0.00 0.00 0.00 -0.05 0.13 0.07 18 1 0.70 -0.07 -0.21 -0.00 0.00 0.00 -0.03 0.00 0.01 19 1 0.30 0.35 0.08 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 20 1 0.03 -0.08 -0.04 0.00 -0.00 -0.00 -0.01 0.01 0.01 21 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 1 0.00 0.00 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 23 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 24 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 26 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 27 6 -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 -0.01 0.01 0.00 -0.00 0.00 0.00 29 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 76 77 78 A A A Frequencies -- 3250.3683 3255.1670 3255.8019 Red. masses -- 1.0927 1.0976 1.0883 Frc consts -- 6.8014 6.8526 6.7968 IR Inten -- 1.1253 1.8655 0.0978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 -0.00 -0.00 0.00 0.03 0.03 -0.04 0.00 0.00 -0.00 7 1 0.00 0.00 -0.00 -0.39 -0.26 0.48 -0.02 -0.01 0.02 8 6 -0.00 0.00 0.00 0.04 -0.05 -0.02 0.00 -0.00 -0.00 9 1 0.01 -0.01 -0.00 -0.42 0.53 0.27 -0.03 0.04 0.02 10 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 0.03 -0.07 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 1 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 1 0.02 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 0.09 0.10 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.30 0.83 0.45 -0.00 0.01 0.00 0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.03 0.02 22 1 0.00 0.00 -0.00 -0.04 -0.03 0.02 0.46 0.30 -0.28 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.03 -0.00 24 1 0.00 -0.00 0.00 -0.02 0.05 -0.00 0.12 -0.35 -0.00 25 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.01 27 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.04 -0.00 28 1 -0.00 0.00 0.00 0.02 -0.02 -0.00 -0.44 0.41 0.05 29 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.12 -0.25 0.17 79 80 81 A A A Frequencies -- 3266.1091 3271.1362 3281.0669 Red. masses -- 1.0959 1.0961 1.1074 Frc consts -- 6.8879 6.9103 7.0238 IR Inten -- 0.4251 0.7308 0.7090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 1 0.02 0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.01 8 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 0.02 -0.02 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 18 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 6 0.02 0.02 -0.01 -0.03 -0.02 0.02 -0.04 -0.03 0.02 22 1 -0.26 -0.17 0.16 0.32 0.21 -0.19 0.41 0.27 -0.25 23 6 0.02 -0.05 0.00 0.02 -0.05 -0.00 0.01 -0.03 0.00 24 1 -0.21 0.59 0.00 -0.18 0.52 0.00 -0.13 0.37 0.00 25 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 26 6 0.02 0.03 -0.02 -0.02 -0.04 0.03 0.02 0.03 -0.02 27 6 0.03 -0.03 -0.00 0.02 -0.01 -0.00 -0.04 0.04 0.00 28 1 -0.35 0.34 0.04 -0.19 0.17 0.02 0.41 -0.39 -0.05 29 1 -0.18 -0.37 0.26 0.24 0.50 -0.35 -0.17 -0.35 0.24 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 8 and mass 15.99491 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Molecular mass: 241.07389 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1770.667019 6259.011322 6866.317749 X 0.999976 -0.001019 -0.006897 Y 0.001209 0.999617 0.027651 Z 0.006866 -0.027659 0.999594 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04892 0.01384 0.01261 Rotational constants (GHZ): 1.01924 0.28834 0.26284 1 imaginary frequencies ignored. Zero-point vibrational energy 581840.7 (Joules/Mol) 139.06326 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 59.78 64.59 103.15 141.75 199.70 (Kelvin) 204.08 252.40 308.60 368.52 399.51 436.41 549.84 600.92 655.47 688.88 743.84 835.09 851.35 897.91 908.80 940.64 1009.70 1028.61 1037.29 1085.31 1112.04 1120.00 1126.09 1212.03 1221.80 1252.45 1259.45 1270.51 1316.87 1328.36 1356.14 1383.46 1402.85 1409.89 1423.18 1468.90 1497.85 1502.79 1520.59 1525.42 1542.87 1577.22 1607.95 1673.13 1685.54 1718.03 1734.97 1746.39 1770.15 1878.87 1916.91 1944.52 1973.33 2004.51 2028.82 2074.45 2111.67 2163.48 2207.00 2229.16 2368.86 2390.59 2576.86 2652.11 4581.82 4597.37 4615.95 4664.76 4667.90 4676.55 4683.46 4684.37 4699.20 4706.44 4720.72 Zero-point correction= 0.221611 (Hartree/Particle) Thermal correction to Energy= 0.235270 Thermal correction to Enthalpy= 0.236214 Thermal correction to Gibbs Free Energy= 0.180120 Sum of electronic and zero-point Energies= -820.248152 Sum of electronic and thermal Energies= -820.234494 Sum of electronic and thermal Enthalpies= -820.233549 Sum of electronic and thermal Free Energies= -820.289643 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 147.634 54.251 118.059 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.341 Rotational 0.889 2.981 32.698 Vibrational 145.856 48.290 43.020 Vibration 1 0.594 1.981 5.184 Vibration 2 0.595 1.979 5.031 Vibration 3 0.598 1.968 4.106 Vibration 4 0.604 1.950 3.483 Vibration 5 0.614 1.915 2.820 Vibration 6 0.615 1.911 2.779 Vibration 7 0.627 1.873 2.377 Vibration 8 0.644 1.819 2.005 Vibration 9 0.666 1.752 1.688 Vibration 10 0.679 1.715 1.548 Vibration 11 0.695 1.667 1.399 Vibration 12 0.752 1.508 1.031 Vibration 13 0.781 1.432 0.900 Vibration 14 0.814 1.349 0.779 Vibration 15 0.835 1.297 0.713 Vibration 16 0.872 1.212 0.617 Vibration 17 0.937 1.074 0.485 Vibration 18 0.949 1.049 0.464 Q Log10(Q) Ln(Q) Total Bot 0.141423D-82 -82.849480 -190.767978 Total V=0 0.121507D+20 19.084602 43.943919 Vib (Bot) 0.307831D-97 -97.511688 -224.528960 Vib (Bot) 1 0.497930D+01 0.697168 1.605289 Vib (Bot) 2 0.460721D+01 0.663438 1.527624 Vib (Bot) 3 0.287609D+01 0.458803 1.056432 Vib (Bot) 4 0.208370D+01 0.318836 0.734147 Vib (Bot) 5 0.146544D+01 0.165969 0.382157 Vib (Bot) 6 0.143284D+01 0.156199 0.359661 Vib (Bot) 7 0.114670D+01 0.059448 0.136884 Vib (Bot) 8 0.924331D+00 -0.034172 -0.078685 Vib (Bot) 9 0.759744D+00 -0.119333 -0.274774 Vib (Bot) 10 0.693258D+00 -0.159105 -0.366354 Vib (Bot) 11 0.625801D+00 -0.203563 -0.468722 Vib (Bot) 12 0.472402D+00 -0.325688 -0.749924 Vib (Bot) 13 0.421157D+00 -0.375555 -0.864748 Vib (Bot) 14 0.374711D+00 -0.426303 -0.981600 Vib (Bot) 15 0.349670D+00 -0.456342 -1.050766 Vib (Bot) 16 0.313072D+00 -0.504356 -1.161322 Vib (Bot) 17 0.262429D+00 -0.580989 -1.337776 Vib (Bot) 18 0.254497D+00 -0.594318 -1.368467 Vib (V=0) 0.264480D+05 4.422394 10.182937 Vib (V=0) 1 0.550434D+01 0.740705 1.705537 Vib (V=0) 2 0.513427D+01 0.710478 1.635937 Vib (V=0) 3 0.341923D+01 0.533928 1.229415 Vib (V=0) 4 0.264285D+01 0.422073 0.971859 Vib (V=0) 5 0.204839D+01 0.311413 0.717056 Vib (V=0) 6 0.201758D+01 0.304830 0.701897 Vib (V=0) 7 0.175096D+01 0.243277 0.560166 Vib (V=0) 8 0.155090D+01 0.190583 0.438835 Vib (V=0) 9 0.140951D+01 0.149069 0.343243 Vib (V=0) 10 0.135475D+01 0.131861 0.303621 Vib (V=0) 11 0.130102D+01 0.114283 0.263146 Vib (V=0) 12 0.118787D+01 0.074769 0.172161 Vib (V=0) 13 0.115374D+01 0.062107 0.143007 Vib (V=0) 14 0.112483D+01 0.051086 0.117629 Vib (V=0) 15 0.111014D+01 0.045377 0.104485 Vib (V=0) 16 0.108993D+01 0.037398 0.086111 Vib (V=0) 17 0.106468D+01 0.027221 0.062679 Vib (V=0) 18 0.106104D+01 0.025733 0.059252 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.147123D+09 8.167679 18.806776 Rotational 0.312269D+07 6.494529 14.954205 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029171 0.000016692 -0.000003777 2 8 -0.000005083 -0.000004299 0.000002725 3 7 -0.000017007 -0.000020731 0.000021989 4 6 -0.000017628 0.000017604 -0.000022360 5 8 0.000002148 -0.000002279 0.000003849 6 6 0.000021769 -0.000035089 0.000009361 7 1 0.000000060 0.000011804 -0.000004051 8 6 -0.000002140 -0.000009397 0.000001380 9 1 -0.000010950 0.000022222 -0.000005873 10 6 0.000005653 0.000012716 0.000000854 11 6 -0.000002294 0.000001775 0.000001436 12 6 -0.000001799 -0.000003827 0.000000180 13 6 0.000001021 0.000002886 -0.000000430 14 6 0.000000128 0.000000966 0.000001433 15 6 -0.000001566 -0.000001747 -0.000002407 16 1 0.000000162 0.000000719 0.000000130 17 1 0.000000614 0.000000847 0.000000099 18 1 0.000000166 0.000000371 0.000000136 19 1 0.000000498 0.000000660 -0.000000177 20 1 -0.000000450 -0.000001445 -0.000000928 21 6 -0.000007475 0.000016291 0.000003186 22 1 0.000001854 -0.000010712 0.000000170 23 6 0.000018121 -0.000007314 0.000008845 24 1 -0.000009346 0.000016143 -0.000007226 25 8 0.000006905 0.000002116 -0.000027257 26 6 -0.000012764 -0.000012207 0.000025153 27 6 -0.000004580 -0.000013421 -0.000013084 28 1 0.000000161 0.000010632 0.000003179 29 1 0.000004653 -0.000011977 0.000003466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035089 RMS 0.000010833 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018913 RMS 0.000004449 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 --- -0.02943 0.00239 0.00544 0.00663 0.00784 Eigenvalues --- 0.00995 0.01207 0.01234 0.01358 0.01681 Eigenvalues --- 0.01698 0.01781 0.01941 0.02260 0.02282 Eigenvalues --- 0.02346 0.02432 0.02583 0.02607 0.02693 Eigenvalues --- 0.02780 0.02824 0.02938 0.03826 0.03841 Eigenvalues --- 0.03940 0.04656 0.04670 0.04950 0.05032 Eigenvalues --- 0.08125 0.08469 0.09613 0.09944 0.10231 Eigenvalues --- 0.11048 0.11666 0.11909 0.12234 0.12507 Eigenvalues --- 0.12967 0.15831 0.16583 0.17589 0.18235 Eigenvalues --- 0.18344 0.19448 0.20041 0.20418 0.22787 Eigenvalues --- 0.23570 0.25351 0.25962 0.27745 0.29399 Eigenvalues --- 0.29450 0.31818 0.33264 0.34476 0.35745 Eigenvalues --- 0.35930 0.36111 0.36236 0.36884 0.37118 Eigenvalues --- 0.37158 0.37517 0.37535 0.37574 0.37792 Eigenvalues --- 0.38547 0.39321 0.39554 0.42468 0.45218 Eigenvalues --- 0.47430 0.47630 0.48366 0.51764 0.84986 Eigenvalues --- 0.85818 Eigenvectors required to have negative eigenvalues: R10 R12 D90 D87 D28 1 0.56582 0.56161 0.18541 -0.18518 0.13531 D26 D94 D81 R9 D22 1 -0.13180 -0.12025 0.12018 -0.11334 -0.11262 Angle between quadratic step and forces= 48.87 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038096 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29646 0.00000 0.00000 0.00001 0.00001 2.29647 R2 2.67473 -0.00002 0.00000 -0.00015 -0.00015 2.67457 R3 2.82015 0.00001 0.00000 0.00013 0.00013 2.82028 R4 2.67354 0.00002 0.00000 0.00016 0.00016 2.67370 R5 2.69550 0.00000 0.00000 0.00002 0.00002 2.69551 R6 2.29582 -0.00000 0.00000 -0.00001 -0.00001 2.29581 R7 2.82406 -0.00001 0.00000 -0.00017 -0.00017 2.82389 R8 2.04499 -0.00000 0.00000 -0.00002 -0.00002 2.04497 R9 2.66189 0.00000 0.00000 0.00002 0.00002 2.66190 R10 4.02870 0.00001 0.00000 0.00106 0.00106 4.02976 R11 2.04478 -0.00000 0.00000 -0.00001 -0.00001 2.04478 R12 4.05627 -0.00002 0.00000 -0.00137 -0.00137 4.05490 R13 2.64582 -0.00000 0.00000 0.00000 0.00000 2.64582 R14 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R15 2.63505 -0.00000 0.00000 -0.00000 -0.00000 2.63505 R16 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R17 2.63692 0.00000 0.00000 0.00001 0.00001 2.63693 R18 2.05345 -0.00000 0.00000 -0.00000 -0.00000 2.05345 R19 2.63772 0.00000 0.00000 -0.00000 -0.00000 2.63772 R20 2.05328 0.00000 0.00000 0.00000 0.00000 2.05328 R21 2.63377 0.00000 0.00000 0.00001 0.00001 2.63377 R22 2.05345 0.00000 0.00000 0.00000 0.00000 2.05345 R23 2.04622 0.00000 0.00000 -0.00000 -0.00000 2.04621 R24 2.04447 0.00000 0.00000 0.00000 0.00000 2.04447 R25 2.68908 0.00001 0.00000 0.00001 0.00001 2.68909 R26 2.60104 -0.00000 0.00000 -0.00003 -0.00003 2.60101 R27 2.04500 0.00000 0.00000 0.00000 0.00000 2.04501 R28 2.59079 -0.00001 0.00000 -0.00010 -0.00010 2.59069 R29 2.58811 0.00002 0.00000 0.00015 0.00015 2.58826 R30 2.68844 0.00001 0.00000 0.00009 0.00009 2.68852 R31 2.04481 0.00000 0.00000 0.00001 0.00001 2.04482 R32 2.04449 -0.00000 0.00000 0.00000 0.00000 2.04449 A1 2.19195 0.00001 0.00000 0.00010 0.00010 2.19205 A2 2.22687 -0.00000 0.00000 -0.00009 -0.00009 2.22678 A3 1.86429 -0.00000 0.00000 -0.00001 -0.00001 1.86429 A4 1.92722 0.00000 0.00000 0.00002 0.00002 1.92724 A5 2.17955 -0.00000 0.00000 -0.00003 -0.00003 2.17952 A6 2.17628 -0.00000 0.00000 0.00000 0.00000 2.17628 A7 2.19094 -0.00000 0.00000 -0.00008 -0.00008 2.19085 A8 1.86454 -0.00000 0.00000 -0.00002 -0.00002 1.86453 A9 2.22760 0.00001 0.00000 0.00010 0.00010 2.22770 A10 2.05736 0.00000 0.00000 0.00016 0.00016 2.05751 A11 1.88122 0.00000 0.00000 0.00006 0.00006 1.88128 A12 1.72685 -0.00000 0.00000 -0.00004 -0.00004 1.72681 A13 2.19213 0.00000 0.00000 0.00016 0.00016 2.19229 A14 1.74887 -0.00000 0.00000 -0.00023 -0.00023 1.74865 A15 1.75047 -0.00000 0.00000 -0.00036 -0.00036 1.75011 A16 1.88355 -0.00000 0.00000 -0.00004 -0.00004 1.88351 A17 2.05865 0.00001 0.00000 0.00007 0.00007 2.05873 A18 1.72617 -0.00000 0.00000 -0.00009 -0.00009 1.72608 A19 2.19324 0.00000 0.00000 -0.00003 -0.00003 2.19320 A20 1.74174 0.00001 0.00000 0.00037 0.00037 1.74211 A21 1.74992 -0.00001 0.00000 -0.00026 -0.00026 1.74966 A22 2.09464 -0.00001 0.00000 -0.00005 -0.00005 2.09459 A23 2.09289 0.00000 0.00000 0.00004 0.00004 2.09293 A24 2.09565 0.00000 0.00000 0.00001 0.00001 2.09566 A25 2.08774 -0.00000 0.00000 0.00000 0.00000 2.08774 A26 2.09147 -0.00000 0.00000 -0.00001 -0.00001 2.09147 A27 2.10385 0.00000 0.00000 0.00001 0.00001 2.10386 A28 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A29 2.08145 0.00000 0.00000 0.00001 0.00001 2.08146 A30 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09729 A31 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 A32 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A33 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A34 2.10329 -0.00000 0.00000 0.00001 0.00001 2.10329 A35 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A36 2.08232 0.00000 0.00000 -0.00000 -0.00000 2.08231 A37 2.08921 -0.00000 0.00000 -0.00001 -0.00001 2.08920 A38 2.09189 0.00000 0.00000 0.00002 0.00002 2.09190 A39 2.10201 0.00000 0.00000 -0.00000 -0.00000 2.10200 A40 2.18983 -0.00000 0.00000 -0.00004 -0.00004 2.18979 A41 2.23592 0.00000 0.00000 0.00001 0.00001 2.23592 A42 1.84767 0.00000 0.00000 0.00001 0.00001 1.84768 A43 1.71884 -0.00000 0.00000 -0.00012 -0.00012 1.71872 A44 1.84384 0.00001 0.00000 0.00034 0.00034 1.84418 A45 1.59926 -0.00000 0.00000 -0.00023 -0.00023 1.59903 A46 2.24901 -0.00001 0.00000 -0.00012 -0.00012 2.24889 A47 1.88854 0.00000 0.00000 0.00003 0.00003 1.88857 A48 2.01213 0.00000 0.00000 0.00006 0.00006 2.01219 A49 1.80965 0.00000 0.00000 -0.00001 -0.00001 1.80964 A50 1.59764 0.00000 0.00000 0.00032 0.00032 1.59796 A51 1.70846 0.00000 0.00000 0.00018 0.00018 1.70864 A52 1.84707 -0.00001 0.00000 -0.00020 -0.00020 1.84687 A53 1.88963 -0.00001 0.00000 -0.00010 -0.00010 1.88953 A54 2.01300 0.00000 0.00000 -0.00004 -0.00004 2.01296 A55 2.25166 0.00000 0.00000 -0.00000 -0.00000 2.25165 A56 1.84816 0.00000 0.00000 -0.00001 -0.00001 1.84816 A57 2.23605 0.00000 0.00000 0.00005 0.00005 2.23610 A58 2.18950 -0.00000 0.00000 -0.00003 -0.00003 2.18947 D1 3.06890 0.00000 0.00000 0.00013 0.00013 3.06903 D2 -0.08989 -0.00000 0.00000 -0.00043 -0.00043 -0.09032 D3 -0.08501 0.00000 0.00000 0.00007 0.00007 -0.08494 D4 3.03938 -0.00000 0.00000 -0.00049 -0.00049 3.03889 D5 -3.09837 0.00000 0.00000 0.00006 0.00006 -3.09831 D6 -0.48191 0.00001 0.00000 0.00004 0.00004 -0.48187 D7 1.38028 -0.00000 0.00000 -0.00030 -0.00030 1.37998 D8 0.05587 -0.00000 0.00000 0.00012 0.00012 0.05598 D9 2.67233 0.00001 0.00000 0.00010 0.00010 2.67243 D10 -1.74867 -0.00001 0.00000 -0.00024 -0.00024 -1.74891 D11 -3.07619 -0.00000 0.00000 -0.00008 -0.00008 -3.07627 D12 0.08036 -0.00000 0.00000 -0.00021 -0.00021 0.08015 D13 0.08256 0.00000 0.00000 0.00048 0.00048 0.08304 D14 -3.04407 0.00000 0.00000 0.00034 0.00034 -3.04372 D15 0.70549 0.00000 0.00000 0.00018 0.00018 0.70567 D16 -2.43698 0.00000 0.00000 0.00017 0.00017 -2.43681 D17 -2.45571 -0.00000 0.00000 -0.00045 -0.00045 -2.45617 D18 0.68500 -0.00000 0.00000 -0.00047 -0.00047 0.68454 D19 -2.65181 -0.00000 0.00000 -0.00034 -0.00034 -2.65215 D20 -0.04320 0.00000 0.00000 0.00029 0.00029 -0.04291 D21 1.77044 -0.00000 0.00000 -0.00010 -0.00010 1.77034 D22 0.50516 -0.00000 0.00000 -0.00048 -0.00048 0.50467 D23 3.11377 0.00000 0.00000 0.00015 0.00015 3.11392 D24 -1.35578 -0.00000 0.00000 -0.00024 -0.00024 -1.35602 D25 -0.00771 -0.00000 0.00000 -0.00024 -0.00024 -0.00796 D26 -2.57284 -0.00001 0.00000 -0.00026 -0.00026 -2.57311 D27 1.78579 -0.00000 0.00000 -0.00021 -0.00021 1.78558 D28 2.54867 0.00001 0.00000 0.00045 0.00045 2.54912 D29 -0.01646 -0.00000 0.00000 0.00043 0.00043 -0.01603 D30 -1.94101 0.00001 0.00000 0.00048 0.00048 -1.94053 D31 -1.80460 0.00000 0.00000 -0.00007 -0.00007 -1.80467 D32 1.91346 -0.00001 0.00000 -0.00010 -0.00010 1.91336 D33 -0.01109 -0.00000 0.00000 -0.00005 -0.00005 -0.01114 D34 3.11427 0.00000 0.00000 0.00012 0.00012 3.11438 D35 0.76737 0.00000 0.00000 0.00015 0.00015 0.76752 D36 -1.27213 0.00000 0.00000 0.00010 0.00010 -1.27203 D37 1.00914 0.00000 0.00000 0.00003 0.00003 1.00917 D38 -1.33776 0.00000 0.00000 0.00006 0.00006 -1.33770 D39 2.90593 0.00000 0.00000 0.00001 0.00001 2.90594 D40 -1.24817 0.00000 0.00000 0.00008 0.00008 -1.24808 D41 2.68812 0.00001 0.00000 0.00011 0.00011 2.68823 D42 0.64862 0.00000 0.00000 0.00006 0.00006 0.64869 D43 1.29517 0.00000 0.00000 0.00011 0.00011 1.29528 D44 -3.09120 -0.00000 0.00000 0.00008 0.00008 -3.09112 D45 -0.74528 0.00000 0.00000 0.00008 0.00008 -0.74520 D46 -0.62583 0.00001 0.00000 0.00009 0.00009 -0.62573 D47 1.27100 -0.00000 0.00000 0.00006 0.00006 1.27106 D48 -2.66627 0.00000 0.00000 0.00006 0.00006 -2.66621 D49 -2.88143 0.00001 0.00000 0.00009 0.00009 -2.88134 D50 -0.98460 -0.00000 0.00000 0.00005 0.00005 -0.98455 D51 1.36131 0.00000 0.00000 0.00005 0.00005 1.36137 D52 -3.13544 -0.00000 0.00000 0.00000 0.00000 -3.13544 D53 -0.01016 0.00000 0.00000 0.00004 0.00004 -0.01012 D54 0.00703 0.00000 0.00000 0.00002 0.00002 0.00705 D55 3.13231 0.00000 0.00000 0.00005 0.00005 3.13237 D56 -3.13563 -0.00000 0.00000 -0.00002 -0.00002 -3.13566 D57 -0.00790 0.00000 0.00000 -0.00001 -0.00001 -0.00792 D58 0.00508 -0.00000 0.00000 -0.00004 -0.00004 0.00504 D59 3.13281 -0.00000 0.00000 -0.00003 -0.00003 3.13278 D60 -0.01271 0.00000 0.00000 0.00002 0.00002 -0.01269 D61 3.13516 0.00000 0.00000 -0.00000 -0.00000 3.13515 D62 -3.13787 -0.00000 0.00000 -0.00002 -0.00002 -3.13789 D63 0.00999 -0.00000 0.00000 -0.00004 -0.00004 0.00995 D64 0.00617 -0.00000 0.00000 -0.00003 -0.00003 0.00614 D65 -3.13463 -0.00000 0.00000 -0.00001 -0.00001 -3.13463 D66 3.14144 -0.00000 0.00000 -0.00001 -0.00001 3.14143 D67 0.00064 0.00000 0.00000 0.00001 0.00001 0.00065 D68 0.00613 0.00000 0.00000 0.00001 0.00001 0.00613 D69 -3.14099 0.00000 0.00000 0.00003 0.00003 -3.14096 D70 -3.13626 -0.00000 0.00000 -0.00002 -0.00002 -3.13627 D71 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D72 -0.01171 0.00000 0.00000 0.00003 0.00003 -0.01168 D73 -3.13936 0.00000 0.00000 0.00002 0.00002 -3.13935 D74 3.13536 0.00000 0.00000 0.00001 0.00001 3.13537 D75 0.00771 -0.00000 0.00000 -0.00000 -0.00000 0.00771 D76 -1.65593 -0.00000 0.00000 -0.00010 -0.00010 -1.65603 D77 0.40448 0.00001 0.00000 0.00019 0.00019 0.40468 D78 2.97704 0.00000 0.00000 0.00018 0.00018 2.97722 D79 1.34570 -0.00000 0.00000 -0.00020 -0.00020 1.34550 D80 -2.87707 0.00001 0.00000 0.00010 0.00010 -2.87697 D81 -0.30451 -0.00000 0.00000 0.00008 0.00008 -0.30443 D82 2.99876 -0.00000 0.00000 -0.00031 -0.00031 2.99845 D83 -0.00012 -0.00001 0.00000 -0.00041 -0.00041 -0.00053 D84 0.00208 -0.00000 0.00000 -0.00021 -0.00021 0.00187 D85 -2.99681 -0.00000 0.00000 -0.00030 -0.00030 -2.99711 D86 -1.25263 0.00000 0.00000 0.00026 0.00026 -1.25237 D87 0.48362 0.00000 0.00000 0.00006 0.00006 0.48368 D88 -3.14052 -0.00001 0.00000 -0.00001 -0.00001 -3.14054 D89 1.24237 0.00000 0.00000 0.00013 0.00013 1.24250 D90 -0.48246 -0.00000 0.00000 -0.00017 -0.00017 -0.48263 D91 3.13323 -0.00001 0.00000 0.00006 0.00006 3.13329 D92 -1.34372 -0.00000 0.00000 -0.00016 -0.00016 -1.34389 D93 1.66008 0.00000 0.00000 -0.00006 -0.00006 1.66001 D94 0.30140 0.00000 0.00000 0.00023 0.00023 0.30163 D95 -2.97798 0.00000 0.00000 0.00033 0.00033 -2.97766 D96 2.88319 0.00000 0.00000 -0.00006 -0.00006 2.88313 D97 -0.39619 0.00001 0.00000 0.00004 0.00004 -0.39616 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001949 0.001800 NO RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-5.609662D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2152 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4153 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4924 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4149 -DE/DX = 0.0 ! ! R5 R(3,10) 1.4264 -DE/DX = 0.0 ! ! R6 R(4,5) 1.2149 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4943 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0821 -DE/DX = 0.0 ! ! R9 R(6,8) 1.4086 -DE/DX = 0.0 ! ! R10 R(6,23) 2.1325 -DE/DX = 0.0 ! ! R11 R(8,9) 1.082 -DE/DX = 0.0 ! ! R12 R(8,26) 2.1458 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4001 -DE/DX = 0.0 ! ! R14 R(10,15) 1.4002 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3944 -DE/DX = 0.0 ! ! R16 R(11,20) 1.0824 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3954 -DE/DX = 0.0 ! ! R18 R(12,19) 1.0866 -DE/DX = 0.0 ! ! R19 R(13,14) 1.3958 -DE/DX = 0.0 ! ! R20 R(13,18) 1.0865 -DE/DX = 0.0 ! ! R21 R(14,15) 1.3937 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0866 -DE/DX = 0.0 ! ! R23 R(15,16) 1.0828 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0819 -DE/DX = 0.0 ! ! R25 R(21,23) 1.423 -DE/DX = 0.0 ! ! R26 R(21,27) 1.3764 -DE/DX = 0.0 ! ! R27 R(23,24) 1.0822 -DE/DX = 0.0 ! ! R28 R(23,25) 1.3709 -DE/DX = 0.0 ! ! R29 R(25,26) 1.3696 -DE/DX = 0.0 ! ! R30 R(26,27) 1.4227 -DE/DX = 0.0 ! ! R31 R(26,29) 1.0821 -DE/DX = 0.0 ! ! R32 R(27,28) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 125.5951 -DE/DX = 0.0 ! ! A2 A(2,1,8) 127.5849 -DE/DX = 0.0 ! ! A3 A(3,1,8) 106.8157 -DE/DX = 0.0 ! ! A4 A(1,3,4) 110.4225 -DE/DX = 0.0 ! ! A5 A(1,3,10) 124.8772 -DE/DX = 0.0 ! ! A6 A(4,3,10) 124.6918 -DE/DX = 0.0 ! ! A7 A(3,4,5) 125.5267 -DE/DX = 0.0 ! ! A8 A(3,4,6) 106.8295 -DE/DX = 0.0 ! ! A9 A(5,4,6) 127.6376 -DE/DX = 0.0 ! ! A10 A(4,6,7) 117.8869 -DE/DX = 0.0 ! ! A11 A(4,6,8) 107.7891 -DE/DX = 0.0 ! ! A12 A(4,6,23) 98.9389 -DE/DX = 0.0 ! ! A13 A(7,6,8) 125.6089 -DE/DX = 0.0 ! ! A14 A(7,6,23) 100.1901 -DE/DX = 0.0 ! ! A15 A(8,6,23) 100.2741 -DE/DX = 0.0 ! ! A16 A(1,8,6) 107.9172 -DE/DX = 0.0 ! ! A17 A(1,8,9) 117.9564 -DE/DX = 0.0 ! ! A18 A(1,8,26) 98.8973 -DE/DX = 0.0 ! ! A19 A(6,8,9) 125.6612 -DE/DX = 0.0 ! ! A20 A(6,8,26) 99.8158 -DE/DX = 0.0 ! ! A21 A(9,8,26) 100.2482 -DE/DX = 0.0 ! ! A22 A(3,10,11) 120.0113 -DE/DX = 0.0 ! ! A23 A(3,10,15) 119.9161 -DE/DX = 0.0 ! ! A24 A(11,10,15) 120.0726 -DE/DX = 0.0 ! ! A25 A(10,11,12) 119.6188 -DE/DX = 0.0 ! ! A26 A(10,11,20) 119.8323 -DE/DX = 0.0 ! ! A27 A(12,11,20) 120.5423 -DE/DX = 0.0 ! ! A28 A(11,12,13) 120.5744 -DE/DX = 0.0 ! ! A29 A(11,12,19) 119.2587 -DE/DX = 0.0 ! ! A30 A(13,12,19) 120.1659 -DE/DX = 0.0 ! ! A31 A(12,13,14) 119.5168 -DE/DX = 0.0 ! ! A32 A(12,13,18) 120.25 -DE/DX = 0.0 ! ! A33 A(14,13,18) 120.2332 -DE/DX = 0.0 ! ! A34 A(13,14,15) 120.5098 -DE/DX = 0.0 ! ! A35 A(13,14,17) 120.1816 -DE/DX = 0.0 ! ! A36 A(15,14,17) 119.3078 -DE/DX = 0.0 ! ! A37 A(10,15,14) 119.7021 -DE/DX = 0.0 ! ! A38 A(10,15,16) 119.8572 -DE/DX = 0.0 ! ! A39 A(14,15,16) 120.4359 -DE/DX = 0.0 ! ! A40 A(22,21,23) 125.4658 -DE/DX = 0.0 ! ! A41 A(22,21,27) 128.1089 -DE/DX = 0.0 ! ! A42 A(23,21,27) 105.8644 -DE/DX = 0.0 ! ! A43 A(6,23,21) 98.4753 -DE/DX = 0.0 ! ! A44 A(6,23,24) 105.6638 -DE/DX = 0.0 ! ! A45 A(6,23,25) 91.6175 -DE/DX = 0.0 ! ! A46 A(21,23,24) 128.8519 -DE/DX = 0.0 ! ! A47 A(21,23,25) 108.2069 -DE/DX = 0.0 ! ! A48 A(24,23,25) 115.2899 -DE/DX = 0.0 ! ! A49 A(23,25,26) 103.6846 -DE/DX = 0.0 ! ! A50 A(8,26,25) 91.5562 -DE/DX = 0.0 ! ! A51 A(8,26,27) 97.8981 -DE/DX = 0.0 ! ! A52 A(8,26,29) 105.818 -DE/DX = 0.0 ! ! A53 A(25,26,27) 108.262 -DE/DX = 0.0 ! ! A54 A(25,26,29) 115.3344 -DE/DX = 0.0 ! ! A55 A(27,26,29) 129.0103 -DE/DX = 0.0 ! ! A56 A(21,27,26) 105.8916 -DE/DX = 0.0 ! ! A57 A(21,27,28) 128.119 -DE/DX = 0.0 ! ! A58 A(26,27,28) 125.4473 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 175.8425 -DE/DX = 0.0 ! ! D2 D(2,1,3,10) -5.1752 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) -4.8668 -DE/DX = 0.0 ! ! D4 D(8,1,3,10) 174.1155 -DE/DX = 0.0 ! ! D5 D(2,1,8,6) -177.5202 -DE/DX = 0.0 ! ! D6 D(2,1,8,9) -27.6089 -DE/DX = 0.0 ! ! D7 D(2,1,8,26) 79.0668 -DE/DX = 0.0 ! ! D8 D(3,1,8,6) 3.2076 -DE/DX = 0.0 ! ! D9 D(3,1,8,9) 153.1189 -DE/DX = 0.0 ! ! D10 D(3,1,8,26) -100.2054 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) -176.2573 -DE/DX = 0.0 ! ! D12 D(1,3,4,6) 4.5921 -DE/DX = 0.0 ! ! D13 D(10,3,4,5) 4.7581 -DE/DX = 0.0 ! ! D14 D(10,3,4,6) -174.3925 -DE/DX = 0.0 ! ! D15 D(1,3,10,11) 40.432 -DE/DX = 0.0 ! ! D16 D(1,3,10,15) -139.6191 -DE/DX = 0.0 ! ! D17 D(4,3,10,11) -140.7279 -DE/DX = 0.0 ! ! D18 D(4,3,10,15) 39.221 -DE/DX = 0.0 ! ! D19 D(3,4,6,7) -151.9572 -DE/DX = 0.0 ! ! D20 D(3,4,6,8) -2.4587 -DE/DX = 0.0 ! ! D21 D(3,4,6,23) 101.4328 -DE/DX = 0.0 ! ! D22 D(5,4,6,7) 28.9157 -DE/DX = 0.0 ! ! D23 D(5,4,6,8) 178.4143 -DE/DX = 0.0 ! ! D24 D(5,4,6,23) -77.6942 -DE/DX = 0.0 ! ! D25 D(4,6,8,1) -0.4558 -DE/DX = 0.0 ! ! D26 D(4,6,8,9) -147.4282 -DE/DX = 0.0 ! ! D27 D(4,6,8,26) 102.3061 -DE/DX = 0.0 ! ! D28 D(7,6,8,1) 146.0536 -DE/DX = 0.0 ! ! D29 D(7,6,8,9) -0.9187 -DE/DX = 0.0 ! ! D30 D(7,6,8,26) -111.1844 -DE/DX = 0.0 ! ! D31 D(23,6,8,1) -103.4001 -DE/DX = 0.0 ! ! D32 D(23,6,8,9) 109.6276 -DE/DX = 0.0 ! ! D33 D(23,6,8,26) -0.6381 -DE/DX = 0.0 ! ! D34 D(4,6,23,21) 178.4411 -DE/DX = 0.0 ! ! D35 D(4,6,23,24) 43.9755 -DE/DX = 0.0 ! ! D36 D(4,6,23,25) -72.8819 -DE/DX = 0.0 ! ! D37 D(7,6,23,21) 57.8213 -DE/DX = 0.0 ! ! D38 D(7,6,23,24) -76.6444 -DE/DX = 0.0 ! ! D39 D(7,6,23,25) 166.4983 -DE/DX = 0.0 ! ! D40 D(8,6,23,21) -71.51 -DE/DX = 0.0 ! ! D41 D(8,6,23,24) 154.0244 -DE/DX = 0.0 ! ! D42 D(8,6,23,25) 37.167 -DE/DX = 0.0 ! ! D43 D(1,8,26,25) 74.2139 -DE/DX = 0.0 ! ! D44 D(1,8,26,27) -177.1081 -DE/DX = 0.0 ! ! D45 D(1,8,26,29) -42.6969 -DE/DX = 0.0 ! ! D46 D(6,8,26,25) -35.8519 -DE/DX = 0.0 ! ! D47 D(6,8,26,27) 72.8261 -DE/DX = 0.0 ! ! D48 D(6,8,26,29) -152.7627 -DE/DX = 0.0 ! ! D49 D(9,8,26,25) -165.0886 -DE/DX = 0.0 ! ! D50 D(9,8,26,27) -56.4106 -DE/DX = 0.0 ! ! D51 D(9,8,26,29) 78.0006 -DE/DX = 0.0 ! ! D52 D(3,10,11,12) -179.6472 -DE/DX = 0.0 ! ! D53 D(3,10,11,20) -0.5798 -DE/DX = 0.0 ! ! D54 D(15,10,11,12) 0.404 -DE/DX = 0.0 ! ! D55 D(15,10,11,20) 179.4714 -DE/DX = 0.0 ! ! D56 D(3,10,15,14) -179.6599 -DE/DX = 0.0 ! ! D57 D(3,10,15,16) -0.4535 -DE/DX = 0.0 ! ! D58 D(11,10,15,14) 0.2889 -DE/DX = 0.0 ! ! D59 D(11,10,15,16) 179.4954 -DE/DX = 0.0 ! ! D60 D(10,11,12,13) -0.7271 -DE/DX = 0.0 ! ! D61 D(10,11,12,19) 179.631 -DE/DX = 0.0 ! ! D62 D(20,11,12,13) -179.7878 -DE/DX = 0.0 ! ! D63 D(20,11,12,19) 0.5704 -DE/DX = 0.0 ! ! D64 D(11,12,13,14) 0.352 -DE/DX = 0.0 ! ! D65 D(11,12,13,18) -179.6013 -DE/DX = 0.0 ! ! D66 D(19,12,13,14) 179.9906 -DE/DX = 0.0 ! ! D67 D(19,12,13,18) 0.0373 -DE/DX = 0.0 ! ! D68 D(12,13,14,15) 0.3514 -DE/DX = 0.0 ! ! D69 D(12,13,14,17) -179.964 -DE/DX = 0.0 ! ! D70 D(18,13,14,15) -179.6953 -DE/DX = 0.0 ! ! D71 D(18,13,14,17) -0.0107 -DE/DX = 0.0 ! ! D72 D(13,14,15,10) -0.6695 -DE/DX = 0.0 ! ! D73 D(13,14,15,16) -179.8712 -DE/DX = 0.0 ! ! D74 D(17,14,15,10) 179.6432 -DE/DX = 0.0 ! ! D75 D(17,14,15,16) 0.4415 -DE/DX = 0.0 ! ! D76 D(22,21,23,6) -94.8834 -DE/DX = 0.0 ! ! D77 D(22,21,23,24) 23.1864 -DE/DX = 0.0 ! ! D78 D(22,21,23,25) 170.5824 -DE/DX = 0.0 ! ! D79 D(27,21,23,6) 77.0917 -DE/DX = 0.0 ! ! D80 D(27,21,23,24) -164.8385 -DE/DX = 0.0 ! ! D81 D(27,21,23,25) -17.4425 -DE/DX = 0.0 ! ! D82 D(22,21,27,26) 171.7986 -DE/DX = 0.0 ! ! D83 D(22,21,27,28) -0.0303 -DE/DX = 0.0 ! ! D84 D(23,21,27,26) 0.1071 -DE/DX = 0.0 ! ! D85 D(23,21,27,28) -171.7218 -DE/DX = 0.0 ! ! D86 D(6,23,25,26) -71.7553 -DE/DX = 0.0 ! ! D87 D(21,23,25,26) 27.7129 -DE/DX = 0.0 ! ! D88 D(24,23,25,26) -179.9394 -DE/DX = 0.0 ! ! D89 D(23,25,26,8) 71.1899 -DE/DX = 0.0 ! ! D90 D(23,25,26,27) -27.6526 -DE/DX = 0.0 ! ! D91 D(23,25,26,29) 179.5241 -DE/DX = 0.0 ! ! D92 D(8,26,27,21) -76.999 -DE/DX = 0.0 ! ! D93 D(8,26,27,28) 95.1118 -DE/DX = 0.0 ! ! D94 D(25,26,27,21) 17.2821 -DE/DX = 0.0 ! ! D95 D(25,26,27,28) -170.6071 -DE/DX = 0.0 ! ! D96 D(29,26,27,21) 165.1911 -DE/DX = 0.0 ! ! D97 D(29,26,27,28) -22.6981 -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 0.158471D+01 0.402792D+01 0.134357D+02 x -0.139175D+01 -0.353747D+01 -0.117997D+02 y 0.562347D+00 0.142934D+01 0.476778D+01 z -0.508040D+00 -0.129131D+01 -0.430734D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.157442D+03 0.233304D+02 0.259586D+02 aniso 0.108599D+03 0.160927D+02 0.179055D+02 xx 0.207308D+03 0.307199D+02 0.341805D+02 yx -0.156060D+02 -0.231257D+01 -0.257308D+01 yy 0.107656D+03 0.159530D+02 0.177502D+02 zx 0.239736D+02 0.355252D+01 0.395271D+01 zy -0.251063D+02 -0.372038D+01 -0.413948D+01 zz 0.157360D+03 0.233183D+02 0.259451D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 0.00000000 -0.00000000 8 -2.01683475 -0.81491958 -0.73622040 7 2.27180226 0.03906838 -1.41122681 6 4.20096774 1.28162889 -0.03930049 8 6.31959591 1.71456341 -0.81052030 6 3.13140235 1.89682837 2.50095224 1 3.88242675 3.52387413 3.48617289 6 0.58929951 1.10769280 2.52566927 1 -0.92959010 2.01151007 3.55388167 6 2.58808039 -1.05601692 -3.85385942 6 0.66811397 -0.83704655 -5.66110184 6 0.98799125 -1.92554321 -8.03940990 6 3.21426767 -3.20436356 -8.64078597 6 5.12705754 -3.40306535 -6.83542546 6 4.82126839 -2.34788900 -4.44172085 1 6.30815084 -2.49998773 -3.04420562 1 6.86950878 -4.39346171 -7.28223064 1 3.45788676 -4.03826891 -10.50121782 1 -0.51392640 -1.75865359 -9.42975739 1 -1.06184503 0.14911488 -5.19346642 6 3.85661031 -0.42778021 7.05372165 1 4.82285308 0.70286116 8.45653548 6 4.82780606 -1.07263547 4.63048135 1 6.77424245 -1.15477886 4.00865353 8 3.25179435 -2.83400005 3.56935130 6 0.95431774 -2.32924262 4.64876627 6 1.38160306 -1.22756116 7.06359846 1 -0.05351876 -0.87316195 8.47595625 1 -0.58327818 -3.52964510 4.03550823 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.158471D+01 0.402792D+01 0.134357D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.158471D+01 0.402792D+01 0.134357D+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 0.157442D+03 0.233304D+02 0.259586D+02 aniso 0.108599D+03 0.160927D+02 0.179055D+02 xx 0.153061D+03 0.226814D+02 0.252364D+02 yx -0.396450D+01 -0.587479D+00 -0.653658D+00 yy 0.100698D+03 0.149219D+02 0.166028D+02 zx 0.354041D+01 0.524635D+00 0.583735D+00 zy 0.203814D+02 0.302021D+01 0.336044D+01 zz 0.218565D+03 0.323880D+02 0.360366D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C14H11N1O3\BESSELMAN\08-Apr- 2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C14H11O3N exo transition state (B3LYP/6-31G(d))\\0,1\C,0.,0.,0 .\O,0.,0.,1.215235253\N,1.1510199095,0.,-0.8237266762\C,0.7828790676,- 0.0962926577,-2.1863685652\O,1.5535589624,-0.1837894382,-3.1214463545\ C,-0.7099312463,-0.0473522625,-2.2357701675\H,-1.2056872773,-0.5474502 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THE WORLD IS MADE UP OF THE WILLS, THE WON'TS, AND THE CANT'S: THE WILLS DO EVERYTHING, THE WON'TS DO NOTHING, THE CAN'TS CAN'T DO ANYTHING. -- FROM WALT DISNEY'S "BLACK HOLE" Job cpu time: 0 days 0 hours 39 minutes 26.1 seconds. Elapsed time: 0 days 0 hours 39 minutes 33.8 seconds. File lengths (MBytes): RWF= 293 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 8 10:15:56 2024.