Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385234/Gau-301948.inp" -scrdir="/scratch/webmo-1704971/385234/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 301950. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 22-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- C9H11ON 2-methylacetanilide --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 7 A9 8 D8 0 H 5 B11 6 A10 7 D9 0 C 4 B12 3 A11 8 D10 0 H 13 B13 4 A12 3 D11 0 H 13 B14 4 A13 3 D12 0 H 13 B15 4 A14 3 D13 0 O 1 B16 2 A15 3 D14 0 C 1 B17 2 A16 3 D15 0 H 18 B18 1 A17 2 D16 0 H 18 B19 1 A18 2 D17 0 H 18 B20 1 A19 2 D18 0 H 2 B21 1 A20 17 D19 0 Variables: B1 1.37531 B2 1.42742 B3 1.40315 B4 1.39724 B5 1.38901 B6 1.38981 B7 1.38763 B8 1.08442 B9 1.08317 B10 1.08341 B11 1.08435 B12 1.50367 B13 1.09061 B14 1.09299 B15 1.09172 B16 1.21618 B17 1.51819 B18 1.09011 B19 1.09163 B20 1.09116 B21 1.00825 A1 125.40273 A2 121.48032 A3 117.43112 A4 122.09667 A5 119.707 A6 119.32348 A7 120.15228 A8 120.65036 A9 120.33012 A10 119.41883 A11 122.32991 A12 110.56674 A13 111.14792 A14 110.87891 A15 123.15576 A16 115.03909 A17 108.54688 A18 108.5746 A19 113.91619 A20 116.61974 D1 -62.99994 D2 -178.92442 D3 1.14499 D4 0.00444 D5 -0.93149 D6 -178.41314 D7 179.83406 D8 179.52042 D9 -178.98059 D10 177.39914 D11 -164.23443 D12 -44.00198 D13 74.87714 D14 5.16663 D15 -175.87243 D16 129.87346 D17 -113.51819 D18 7.73495 D19 169.28061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3753 estimate D2E/DX2 ! ! R2 R(1,17) 1.2162 estimate D2E/DX2 ! ! R3 R(1,18) 1.5182 estimate D2E/DX2 ! ! R4 R(2,3) 1.4274 estimate D2E/DX2 ! ! R5 R(2,22) 1.0082 estimate D2E/DX2 ! ! R6 R(3,4) 1.4031 estimate D2E/DX2 ! ! R7 R(3,8) 1.3949 estimate D2E/DX2 ! ! R8 R(4,5) 1.3972 estimate D2E/DX2 ! ! R9 R(4,13) 1.5037 estimate D2E/DX2 ! ! R10 R(5,6) 1.389 estimate D2E/DX2 ! ! R11 R(5,12) 1.0843 estimate D2E/DX2 ! ! R12 R(6,7) 1.3898 estimate D2E/DX2 ! ! R13 R(6,11) 1.0834 estimate D2E/DX2 ! ! R14 R(7,8) 1.3876 estimate D2E/DX2 ! ! R15 R(7,10) 1.0832 estimate D2E/DX2 ! ! R16 R(8,9) 1.0844 estimate D2E/DX2 ! ! R17 R(13,14) 1.0906 estimate D2E/DX2 ! ! R18 R(13,15) 1.093 estimate D2E/DX2 ! ! R19 R(13,16) 1.0917 estimate D2E/DX2 ! ! R20 R(18,19) 1.0901 estimate D2E/DX2 ! ! R21 R(18,20) 1.0916 estimate D2E/DX2 ! ! R22 R(18,21) 1.0912 estimate D2E/DX2 ! ! A1 A(2,1,17) 123.1558 estimate D2E/DX2 ! ! A2 A(2,1,18) 115.0391 estimate D2E/DX2 ! ! A3 A(17,1,18) 121.7967 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.4027 estimate D2E/DX2 ! ! A5 A(1,2,22) 116.6197 estimate D2E/DX2 ! ! A6 A(3,2,22) 116.1865 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.4803 estimate D2E/DX2 ! ! A8 A(2,3,8) 117.8541 estimate D2E/DX2 ! ! A9 A(4,3,8) 120.6216 estimate D2E/DX2 ! ! A10 A(3,4,5) 117.4311 estimate D2E/DX2 ! ! A11 A(3,4,13) 122.3299 estimate D2E/DX2 ! ! A12 A(5,4,13) 120.2278 estimate D2E/DX2 ! ! A13 A(4,5,6) 122.0967 estimate D2E/DX2 ! ! A14 A(4,5,12) 118.477 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.4188 estimate D2E/DX2 ! ! A16 A(5,6,7) 119.707 estimate D2E/DX2 ! ! A17 A(5,6,11) 119.9613 estimate D2E/DX2 ! ! A18 A(7,6,11) 120.3301 estimate D2E/DX2 ! ! A19 A(6,7,8) 119.3235 estimate D2E/DX2 ! ! A20 A(6,7,10) 120.6504 estimate D2E/DX2 ! ! A21 A(8,7,10) 120.0217 estimate D2E/DX2 ! ! A22 A(3,8,7) 120.802 estimate D2E/DX2 ! ! A23 A(3,8,9) 119.0397 estimate D2E/DX2 ! ! A24 A(7,8,9) 120.1523 estimate D2E/DX2 ! ! A25 A(4,13,14) 110.5667 estimate D2E/DX2 ! ! A26 A(4,13,15) 111.1479 estimate D2E/DX2 ! ! A27 A(4,13,16) 110.8789 estimate D2E/DX2 ! ! A28 A(14,13,15) 108.2358 estimate D2E/DX2 ! ! A29 A(14,13,16) 108.8981 estimate D2E/DX2 ! ! A30 A(15,13,16) 106.9945 estimate D2E/DX2 ! ! A31 A(1,18,19) 108.5469 estimate D2E/DX2 ! ! A32 A(1,18,20) 108.5746 estimate D2E/DX2 ! ! A33 A(1,18,21) 113.9162 estimate D2E/DX2 ! ! A34 A(19,18,20) 107.529 estimate D2E/DX2 ! ! A35 A(19,18,21) 109.3955 estimate D2E/DX2 ! ! A36 A(20,18,21) 108.6891 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 5.1666 estimate D2E/DX2 ! ! D2 D(17,1,2,22) 169.2806 estimate D2E/DX2 ! ! D3 D(18,1,2,3) -175.8724 estimate D2E/DX2 ! ! D4 D(18,1,2,22) -11.7584 estimate D2E/DX2 ! ! D5 D(2,1,18,19) 129.8735 estimate D2E/DX2 ! ! D6 D(2,1,18,20) -113.5182 estimate D2E/DX2 ! ! D7 D(2,1,18,21) 7.7349 estimate D2E/DX2 ! ! D8 D(17,1,18,19) -51.15 estimate D2E/DX2 ! ! D9 D(17,1,18,20) 65.4583 estimate D2E/DX2 ! ! D10 D(17,1,18,21) -173.2885 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -62.9999 estimate D2E/DX2 ! ! D12 D(1,2,3,8) 119.397 estimate D2E/DX2 ! ! D13 D(22,2,3,4) 132.825 estimate D2E/DX2 ! ! D14 D(22,2,3,8) -44.7781 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -178.9244 estimate D2E/DX2 ! ! D16 D(2,3,4,13) -0.1382 estimate D2E/DX2 ! ! D17 D(8,3,4,5) -1.3871 estimate D2E/DX2 ! ! D18 D(8,3,4,13) 177.3991 estimate D2E/DX2 ! ! D19 D(2,3,8,7) 178.1282 estimate D2E/DX2 ! ! D20 D(2,3,8,9) -2.7667 estimate D2E/DX2 ! ! D21 D(4,3,8,7) 0.5036 estimate D2E/DX2 ! ! D22 D(4,3,8,9) 179.6087 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 1.145 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.8608 estimate D2E/DX2 ! ! D25 D(13,4,5,6) -177.668 estimate D2E/DX2 ! ! D26 D(13,4,5,12) 1.3262 estimate D2E/DX2 ! ! D27 D(3,4,13,14) -164.2344 estimate D2E/DX2 ! ! D28 D(3,4,13,15) -44.002 estimate D2E/DX2 ! ! D29 D(3,4,13,16) 74.8771 estimate D2E/DX2 ! ! D30 D(5,4,13,14) 14.5187 estimate D2E/DX2 ! ! D31 D(5,4,13,15) 134.7512 estimate D2E/DX2 ! ! D32 D(5,4,13,16) -106.3697 estimate D2E/DX2 ! ! D33 D(4,5,6,7) 0.0044 estimate D2E/DX2 ! ! D34 D(4,5,6,11) 179.5542 estimate D2E/DX2 ! ! D35 D(12,5,6,7) -178.9806 estimate D2E/DX2 ! ! D36 D(12,5,6,11) 0.5692 estimate D2E/DX2 ! ! D37 D(5,6,7,8) -0.9315 estimate D2E/DX2 ! ! D38 D(5,6,7,10) 179.8341 estimate D2E/DX2 ! ! D39 D(11,6,7,8) 179.5204 estimate D2E/DX2 ! ! D40 D(11,6,7,10) 0.286 estimate D2E/DX2 ! ! D41 D(6,7,8,3) 0.682 estimate D2E/DX2 ! ! D42 D(6,7,8,9) -178.4131 estimate D2E/DX2 ! ! D43 D(10,7,8,3) 179.9214 estimate D2E/DX2 ! ! D44 D(10,7,8,9) 0.8262 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= 112 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.375313 3 6 0 1.163491 0.000000 2.202246 4 6 0 2.075462 -1.066206 2.183921 5 6 0 3.173421 -0.988967 3.044615 6 6 0 3.359339 0.081912 3.909480 7 6 0 2.433089 1.117827 3.932063 8 6 0 1.344014 1.074505 3.073255 9 1 0 0.626959 1.887933 3.061422 10 1 0 2.561600 1.958967 4.602312 11 1 0 4.219795 0.102929 4.567469 12 1 0 3.890137 -1.802678 3.042675 13 6 0 1.887825 -2.269830 1.302383 14 1 0 2.530658 -3.088005 1.629150 15 1 0 0.852125 -2.618249 1.325939 16 1 0 2.120521 -2.030839 0.262871 17 8 0 1.014035 -0.091689 -0.665151 18 6 0 -1.371937 0.099005 -0.642551 19 1 0 -1.348493 0.892542 -1.389602 20 1 0 -1.580153 -0.837247 -1.163829 21 1 0 -2.179260 0.291865 0.065735 22 1 0 -0.866950 0.246728 1.827077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375313 0.000000 3 C 2.490703 1.427421 0.000000 4 C 3.195911 2.469450 1.403147 0.000000 5 C 4.507587 3.719574 2.393211 1.397238 0.000000 6 C 5.155182 4.208785 2.782643 2.438046 1.389006 7 C 4.757161 3.702219 2.419438 2.820266 2.402964 8 C 3.522191 2.417424 1.394921 2.430755 2.757800 9 H 3.650982 2.607744 2.142508 3.405159 3.842044 10 H 5.619664 4.562112 3.398908 3.903411 3.389846 11 H 6.219247 5.292176 3.865989 3.412674 2.146210 12 H 5.257441 4.600316 3.374991 2.138433 1.084348 13 C 3.226796 2.953190 2.546869 1.503671 2.515699 14 H 4.312092 4.000555 3.425400 2.145378 2.612020 15 H 3.056053 2.753867 2.778505 2.154420 3.316146 16 H 2.947884 3.139816 2.966714 2.150112 3.151539 17 O 1.216182 2.280387 2.872753 3.192729 4.385250 18 C 1.518185 2.442087 3.811964 4.607735 5.953080 19 H 2.132149 3.203095 4.473038 5.322614 6.606819 20 H 2.133627 3.105658 4.422559 4.962194 6.350629 21 H 2.199700 2.559171 3.977920 4.943048 6.258231 22 H 2.037323 1.008250 2.079499 3.241747 4.397038 6 7 8 9 10 6 C 0.000000 7 C 1.389809 0.000000 8 C 2.397091 1.387628 0.000000 9 H 3.383314 2.147832 1.084424 0.000000 10 H 2.154005 1.083173 2.145415 2.474313 0.000000 11 H 1.083410 2.150833 3.383305 4.285195 2.489117 12 H 2.141209 3.382802 3.842116 4.926387 4.283392 13 C 3.806967 4.323049 3.823125 4.687322 5.406128 14 H 3.991866 4.796035 4.562899 5.516832 5.857693 15 H 4.500186 4.821783 4.114790 4.834074 5.882842 16 H 4.392737 4.845077 4.259622 5.041764 5.911332 17 O 5.143718 4.960949 3.929958 4.237461 5.860572 18 C 6.565535 6.036830 4.704807 4.573321 6.814746 19 H 7.134498 6.532322 5.215342 4.970395 7.233887 20 H 7.140161 6.774699 5.491669 5.490965 7.630289 21 H 6.744964 6.074905 4.697995 4.404138 6.770193 22 H 4.714349 4.009992 2.669557 2.539473 4.731664 11 12 13 14 15 11 H 0.000000 12 H 2.462723 0.000000 13 C 4.661422 2.693715 0.000000 14 H 4.654993 2.344846 1.090606 0.000000 15 H 5.408653 3.583554 1.092990 1.769204 0.000000 16 H 5.243041 3.303166 1.091719 1.775537 1.756131 17 O 6.139632 4.994739 3.062514 4.067170 3.220894 18 C 7.642761 6.699755 4.474394 5.527017 4.025528 19 H 8.192436 7.372417 5.265086 6.324985 4.954042 20 H 8.207991 6.967841 4.490141 5.455769 3.909845 21 H 7.826188 7.077207 4.963140 6.004259 4.387046 22 H 5.779741 5.320491 3.767911 4.764805 3.378528 16 17 18 19 20 16 H 0.000000 17 O 2.417817 0.000000 18 C 4.189665 2.393687 0.000000 19 H 4.828134 2.659902 1.090108 0.000000 20 H 4.141875 2.744877 1.091629 1.759776 0.000000 21 H 4.891006 3.298248 1.091162 1.780167 1.773599 22 H 4.069280 3.140673 2.525054 3.316019 3.260242 21 22 21 H 0.000000 22 H 2.196934 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 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 -2.128246 -0.160353 0.240430 2 7 0 -1.082941 -0.601059 -0.537130 3 6 0 0.301316 -0.398736 -0.253532 4 6 0 0.858215 0.888126 -0.201825 5 6 0 2.227126 0.987046 0.060036 6 6 0 3.026869 -0.134132 0.240891 7 6 0 2.463319 -1.402107 0.162007 8 6 0 1.102298 -1.527160 -0.077771 9 1 0 0.643977 -2.509212 -0.116372 10 1 0 3.073213 -2.286885 0.297882 11 1 0 4.086308 -0.017414 0.435163 12 1 0 2.674752 1.973618 0.106059 13 6 0 0.042001 2.127839 -0.442516 14 1 0 0.691380 2.983235 -0.632322 15 1 0 -0.619876 2.003222 -1.303339 16 1 0 -0.592102 2.349370 0.418116 17 8 0 -1.976979 0.538727 1.224049 18 6 0 -3.505760 -0.590417 -0.231149 19 1 0 -4.042292 -1.022395 0.613755 20 1 0 -4.056123 0.296210 -0.551535 21 1 0 -3.487927 -1.307091 -1.053765 22 1 0 -1.297721 -1.305695 -1.225552 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2781327 0.7546249 0.6224412 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 587.0745264548 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 363 RedAO= T EigKep= 1.96D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.77D-07 NBFU= 362 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726790330 A.U. after 14 cycles NFock= 14 Conv=0.94D-08 -V/T= 2.0042 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.09262 -14.35301 -10.28066 -10.21838 -10.18786 Alpha occ. eigenvalues -- -10.18208 -10.18023 -10.17706 -10.17565 -10.17437 Alpha occ. eigenvalues -- -10.16013 -1.04727 -0.94414 -0.85978 -0.77971 Alpha occ. eigenvalues -- -0.76700 -0.73210 -0.68939 -0.62555 -0.61492 Alpha occ. eigenvalues -- -0.57410 -0.54091 -0.49649 -0.48351 -0.47804 Alpha occ. eigenvalues -- -0.45184 -0.44310 -0.42282 -0.41816 -0.41256 Alpha occ. eigenvalues -- -0.40935 -0.39211 -0.38224 -0.36145 -0.35693 Alpha occ. eigenvalues -- -0.35028 -0.29497 -0.26503 -0.25464 -0.24263 Alpha virt. eigenvalues -- -0.02652 -0.01544 -0.00928 0.00838 0.01350 Alpha virt. eigenvalues -- 0.01740 0.02672 0.03451 0.03870 0.04997 Alpha virt. eigenvalues -- 0.05414 0.05903 0.05990 0.06403 0.07510 Alpha virt. eigenvalues -- 0.08496 0.08937 0.09709 0.09964 0.11148 Alpha virt. eigenvalues -- 0.11356 0.12115 0.12608 0.13214 0.14055 Alpha virt. eigenvalues -- 0.14108 0.14998 0.15294 0.16164 0.16837 Alpha virt. eigenvalues -- 0.16935 0.17342 0.18178 0.18796 0.18946 Alpha virt. eigenvalues -- 0.19924 0.20165 0.20329 0.20653 0.20957 Alpha virt. eigenvalues -- 0.21709 0.22125 0.22510 0.22597 0.23018 Alpha virt. eigenvalues -- 0.23894 0.24307 0.24739 0.25648 0.26333 Alpha virt. eigenvalues -- 0.26630 0.26972 0.28338 0.28886 0.30728 Alpha virt. eigenvalues -- 0.31677 0.32024 0.32409 0.33682 0.33857 Alpha virt. eigenvalues -- 0.34440 0.35097 0.35952 0.36867 0.38610 Alpha virt. eigenvalues -- 0.40156 0.43143 0.43900 0.45405 0.45515 Alpha virt. eigenvalues -- 0.46199 0.48450 0.49844 0.50409 0.51144 Alpha virt. eigenvalues -- 0.51873 0.52583 0.53962 0.54450 0.55119 Alpha virt. eigenvalues -- 0.55994 0.56473 0.57373 0.59339 0.60498 Alpha virt. eigenvalues -- 0.61088 0.61537 0.61981 0.62928 0.63433 Alpha virt. eigenvalues -- 0.64203 0.64488 0.65253 0.65851 0.67116 Alpha virt. eigenvalues -- 0.67562 0.68358 0.69533 0.69783 0.70753 Alpha virt. eigenvalues -- 0.71143 0.71599 0.73184 0.75011 0.75883 Alpha virt. eigenvalues -- 0.77396 0.78392 0.78780 0.79406 0.80050 Alpha virt. eigenvalues -- 0.80430 0.82287 0.82491 0.82911 0.83726 Alpha virt. eigenvalues -- 0.84705 0.85488 0.86422 0.88060 0.89097 Alpha virt. eigenvalues -- 0.92289 0.93514 0.95582 0.98617 1.00288 Alpha virt. eigenvalues -- 1.01291 1.03032 1.04865 1.05874 1.07823 Alpha virt. eigenvalues -- 1.09509 1.10733 1.12977 1.15031 1.16105 Alpha virt. eigenvalues -- 1.16389 1.17883 1.19101 1.19954 1.20653 Alpha virt. eigenvalues -- 1.22264 1.24185 1.24821 1.26042 1.26947 Alpha virt. eigenvalues -- 1.29025 1.30277 1.31425 1.31594 1.33095 Alpha virt. eigenvalues -- 1.34806 1.35574 1.37931 1.38358 1.39619 Alpha virt. eigenvalues -- 1.42014 1.43471 1.45736 1.47696 1.51018 Alpha virt. eigenvalues -- 1.51955 1.53687 1.55103 1.56826 1.58881 Alpha virt. eigenvalues -- 1.60496 1.64372 1.65874 1.67610 1.69829 Alpha virt. eigenvalues -- 1.71400 1.72980 1.75535 1.76857 1.79113 Alpha virt. eigenvalues -- 1.79728 1.81118 1.85215 1.88457 1.90106 Alpha virt. eigenvalues -- 1.92141 1.94324 1.95532 1.98163 2.00136 Alpha virt. eigenvalues -- 2.01350 2.05121 2.11239 2.14649 2.15786 Alpha virt. eigenvalues -- 2.20391 2.22156 2.23871 2.25387 2.27070 Alpha virt. eigenvalues -- 2.28458 2.31290 2.33315 2.34177 2.35612 Alpha virt. eigenvalues -- 2.38025 2.38665 2.43218 2.49002 2.50260 Alpha virt. eigenvalues -- 2.56770 2.59867 2.64183 2.65388 2.66558 Alpha virt. eigenvalues -- 2.67235 2.67523 2.69160 2.70297 2.74164 Alpha virt. eigenvalues -- 2.75653 2.76671 2.78131 2.79267 2.84352 Alpha virt. eigenvalues -- 2.84793 2.86710 2.87886 2.89185 2.89779 Alpha virt. eigenvalues -- 2.93584 2.96539 2.98568 3.05380 3.08843 Alpha virt. eigenvalues -- 3.12006 3.12691 3.13523 3.15803 3.17223 Alpha virt. eigenvalues -- 3.19853 3.20377 3.23718 3.24245 3.27050 Alpha virt. eigenvalues -- 3.28046 3.29299 3.29972 3.31399 3.34254 Alpha virt. eigenvalues -- 3.35806 3.37310 3.39545 3.41555 3.42930 Alpha virt. eigenvalues -- 3.45641 3.47040 3.47613 3.48128 3.50034 Alpha virt. eigenvalues -- 3.53260 3.54082 3.54870 3.56866 3.58108 Alpha virt. eigenvalues -- 3.59461 3.60062 3.61687 3.63649 3.64822 Alpha virt. eigenvalues -- 3.65955 3.67562 3.69139 3.71147 3.73223 Alpha virt. eigenvalues -- 3.78553 3.78977 3.81667 3.84762 3.86342 Alpha virt. eigenvalues -- 3.87988 3.93400 3.94435 3.96726 3.97775 Alpha virt. eigenvalues -- 3.98732 4.06292 4.11815 4.19800 4.20855 Alpha virt. eigenvalues -- 4.25309 4.25672 4.31441 4.34335 4.37486 Alpha virt. eigenvalues -- 4.42279 4.59367 4.63767 4.79168 4.87475 Alpha virt. eigenvalues -- 5.02387 5.04984 5.09789 5.11302 5.15991 Alpha virt. eigenvalues -- 5.27494 5.31282 5.39012 5.43451 5.63487 Alpha virt. eigenvalues -- 6.11151 6.86607 6.88680 7.08795 7.25285 Alpha virt. eigenvalues -- 7.30324 23.64408 23.95132 23.97267 24.02045 Alpha virt. eigenvalues -- 24.07373 24.09441 24.12875 24.15053 24.25824 Alpha virt. eigenvalues -- 35.69964 50.06156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.120987 0.295331 -0.156290 0.145806 0.035915 0.023929 2 N 0.295331 6.889459 -0.052479 0.000968 0.010669 -0.051135 3 C -0.156290 -0.052479 9.938352 -1.178484 -1.306060 0.032926 4 C 0.145806 0.000968 -1.178484 7.278957 -0.035967 -0.010968 5 C 0.035915 0.010669 -1.306060 -0.035967 6.117724 0.397052 6 C 0.023929 -0.051135 0.032926 -0.010968 0.397052 5.264036 7 C -0.037928 0.005554 -0.338025 -0.379979 0.081865 0.387431 8 C -0.073968 -0.023011 0.066942 -0.569108 0.278848 -0.126397 9 H 0.002332 -0.003955 -0.109820 -0.026868 0.013029 0.016064 10 H -0.000279 -0.001322 0.020228 0.019865 0.004402 -0.044098 11 H 0.000029 0.000438 -0.002346 0.014061 -0.046234 0.395219 12 H 0.000173 -0.000981 0.002518 -0.102737 0.411428 -0.032201 13 C -0.074556 0.098840 -0.434446 -0.187076 0.166618 -0.133421 14 H 0.002700 -0.004432 0.051037 -0.055366 -0.025676 0.013621 15 H -0.008586 0.012561 0.031937 -0.073870 -0.011519 -0.006105 16 H 0.012289 -0.000995 -0.088218 0.022096 0.020427 0.001240 17 O 0.449965 -0.096817 -0.042079 0.129367 -0.009909 0.011297 18 C 0.004170 -0.084990 -0.142696 0.093619 0.010549 0.005204 19 H -0.039792 0.002142 -0.000986 -0.001706 -0.000816 0.000133 20 H -0.027807 -0.005462 -0.014463 0.009679 0.000951 0.000098 21 H -0.089413 0.013961 0.011449 -0.006803 0.000866 -0.000216 22 H -0.040157 0.345292 0.003828 0.060155 -0.005817 0.005844 7 8 9 10 11 12 1 C -0.037928 -0.073968 0.002332 -0.000279 0.000029 0.000173 2 N 0.005554 -0.023011 -0.003955 -0.001322 0.000438 -0.000981 3 C -0.338025 0.066942 -0.109820 0.020228 -0.002346 0.002518 4 C -0.379979 -0.569108 -0.026868 0.019865 0.014061 -0.102737 5 C 0.081865 0.278848 0.013029 0.004402 -0.046234 0.411428 6 C 0.387431 -0.126397 0.016064 -0.044098 0.395219 -0.032201 7 C 5.244710 0.690683 -0.011686 0.393506 -0.045604 0.031081 8 C 0.690683 5.718180 0.453946 -0.056294 0.017665 0.008077 9 H -0.011686 0.453946 0.587785 -0.006041 -0.000444 0.000097 10 H 0.393506 -0.056294 -0.006041 0.592553 -0.005386 -0.000489 11 H -0.045604 0.017665 -0.000444 -0.005386 0.592527 -0.006242 12 H 0.031081 0.008077 0.000097 -0.000489 -0.006242 0.595657 13 C 0.048784 -0.003080 -0.002607 0.000813 0.002977 0.007884 14 H -0.000169 -0.001039 0.000024 -0.000002 -0.000087 0.004898 15 H 0.002071 0.007197 -0.000011 -0.000002 0.000019 -0.000017 16 H -0.000729 -0.009197 0.000003 -0.000001 0.000010 0.000506 17 O -0.012772 -0.044637 -0.000133 0.000011 -0.000001 -0.000052 18 C -0.002114 -0.023559 0.000206 -0.000106 0.000005 0.000101 19 H -0.000135 -0.001809 -0.000005 0.000000 -0.000000 -0.000000 20 H -0.000533 -0.002214 0.000002 -0.000000 -0.000000 0.000000 21 H 0.001522 0.011750 0.000020 -0.000000 0.000000 -0.000000 22 H -0.015182 -0.065062 0.004494 -0.000016 -0.000005 0.000036 13 14 15 16 17 18 1 C -0.074556 0.002700 -0.008586 0.012289 0.449965 0.004170 2 N 0.098840 -0.004432 0.012561 -0.000995 -0.096817 -0.084990 3 C -0.434446 0.051037 0.031937 -0.088218 -0.042079 -0.142696 4 C -0.187076 -0.055366 -0.073870 0.022096 0.129367 0.093619 5 C 0.166618 -0.025676 -0.011519 0.020427 -0.009909 0.010549 6 C -0.133421 0.013621 -0.006105 0.001240 0.011297 0.005204 7 C 0.048784 -0.000169 0.002071 -0.000729 -0.012772 -0.002114 8 C -0.003080 -0.001039 0.007197 -0.009197 -0.044637 -0.023559 9 H -0.002607 0.000024 -0.000011 0.000003 -0.000133 0.000206 10 H 0.000813 -0.000002 -0.000002 -0.000001 0.000011 -0.000106 11 H 0.002977 -0.000087 0.000019 0.000010 -0.000001 0.000005 12 H 0.007884 0.004898 -0.000017 0.000506 -0.000052 0.000101 13 C 5.954990 0.376030 0.409898 0.415785 -0.090588 -0.050858 14 H 0.376030 0.573200 -0.025427 -0.024116 0.001870 -0.000125 15 H 0.409898 -0.025427 0.573286 -0.035346 -0.000914 0.000559 16 H 0.415785 -0.024116 -0.035346 0.513870 -0.006139 0.000512 17 O -0.090588 0.001870 -0.000914 -0.006139 8.180429 0.004586 18 C -0.050858 -0.000125 0.000559 0.000512 0.004586 5.428312 19 H -0.001314 0.000000 0.000003 -0.000013 -0.001522 0.423001 20 H -0.000952 -0.000005 -0.000152 0.000065 -0.000094 0.412687 21 H 0.002347 -0.000003 -0.000006 -0.000002 0.004885 0.413449 22 H -0.000264 0.000065 0.000470 -0.000237 0.004525 0.009995 19 20 21 22 1 C -0.039792 -0.027807 -0.089413 -0.040157 2 N 0.002142 -0.005462 0.013961 0.345292 3 C -0.000986 -0.014463 0.011449 0.003828 4 C -0.001706 0.009679 -0.006803 0.060155 5 C -0.000816 0.000951 0.000866 -0.005817 6 C 0.000133 0.000098 -0.000216 0.005844 7 C -0.000135 -0.000533 0.001522 -0.015182 8 C -0.001809 -0.002214 0.011750 -0.065062 9 H -0.000005 0.000002 0.000020 0.004494 10 H 0.000000 -0.000000 -0.000000 -0.000016 11 H -0.000000 -0.000000 0.000000 -0.000005 12 H -0.000000 0.000000 -0.000000 0.000036 13 C -0.001314 -0.000952 0.002347 -0.000264 14 H 0.000000 -0.000005 -0.000003 0.000065 15 H 0.000003 -0.000152 -0.000006 0.000470 16 H -0.000013 0.000065 -0.000002 -0.000237 17 O -0.001522 -0.000094 0.004885 0.004525 18 C 0.423001 0.412687 0.413449 0.009995 19 H 0.524371 -0.022520 -0.029182 -0.000843 20 H -0.022520 0.531681 -0.029242 -0.000260 21 H -0.029182 -0.029242 0.581534 0.005520 22 H -0.000843 -0.000260 0.005520 0.463038 Mulliken charges: 1 1 C 0.455151 2 N -0.349637 3 C -0.292826 4 C 0.854357 5 C -0.108347 6 C -0.149551 7 C -0.042352 8 C -0.253913 9 H 0.083566 10 H 0.082657 11 H 0.083399 12 H 0.080261 13 C -0.505803 14 H 0.113000 15 H 0.123953 16 H 0.178190 17 O -0.481277 18 C -0.502507 19 H 0.150993 20 H 0.148541 21 H 0.107562 22 H 0.224581 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.455151 2 N -0.125056 3 C -0.292826 4 C 0.854357 5 C -0.028086 6 C -0.066151 7 C 0.040305 8 C -0.170346 13 C -0.090660 17 O -0.481277 18 C -0.095410 Electronic spatial extent (au): = 1886.1533 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0981 Y= -1.8189 Z= -2.7554 Tot= 3.3030 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.3102 YY= -60.4909 ZZ= -71.4008 XY= 4.5113 XZ= 6.8085 YZ= -0.4979 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4238 YY= 3.2430 ZZ= -7.6669 XY= 4.5113 XZ= 6.8085 YZ= -0.4979 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.0543 YYY= -3.6053 ZZZ= -4.4739 XYY= 0.3348 XXY= -8.9062 XXZ= -3.9448 XZZ= -6.2652 YZZ= -3.5077 YYZ= -2.0420 XYZ= 1.2737 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1671.7354 YYYY= -582.8365 ZZZZ= -186.3804 XXXY= 15.5758 XXXZ= 33.0253 YYYX= 2.4116 YYYZ= 5.5664 ZZZX= 5.3312 ZZZY= 4.6219 XXYY= -381.6122 XXZZ= -359.6401 YYZZ= -133.5846 XXYZ= -12.1621 YYXZ= 6.1126 ZZXY= 11.8176 N-N= 5.870745264548D+02 E-N=-2.290876101928D+03 KE= 4.777113078694D+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 0.000003402 0.000285723 0.000002497 2 7 -0.000062656 -0.000502540 0.000102490 3 6 0.000201252 0.000350896 -0.000288567 4 6 -0.000119416 -0.000132960 0.000198580 5 6 -0.000002602 -0.000000487 0.000005869 6 6 -0.000001119 -0.000005722 0.000001200 7 6 -0.000007945 0.000002260 -0.000006343 8 6 0.000005270 -0.000004069 -0.000003044 9 1 -0.000000402 0.000000403 -0.000004372 10 1 0.000000540 -0.000000823 0.000000297 11 1 0.000000403 0.000000664 -0.000000315 12 1 -0.000001010 0.000001037 -0.000001687 13 6 -0.000009901 0.000001464 -0.000001351 14 1 0.000003907 0.000000920 -0.000001805 15 1 -0.000002574 0.000004182 -0.000002812 16 1 0.000000359 0.000000242 -0.000000719 17 8 -0.000003262 -0.000001093 -0.000002157 18 6 0.000001990 -0.000005038 -0.000007338 19 1 -0.000000768 0.000001496 0.000000980 20 1 -0.000002119 0.000000707 0.000001457 21 1 -0.000002529 0.000001594 0.000001370 22 1 -0.000000819 0.000001143 0.000005769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502540 RMS 0.000100565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269378 RMS 0.000039884 Search for a local minimum. Step number 1 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00525 0.00717 0.01134 0.01329 0.01524 Eigenvalues --- 0.01815 0.01876 0.02018 0.02091 0.02176 Eigenvalues --- 0.02185 0.02202 0.02229 0.02230 0.02240 Eigenvalues --- 0.06842 0.07220 0.07251 0.07567 0.15721 Eigenvalues --- 0.15998 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21999 0.22099 0.22486 0.24465 0.24977 Eigenvalues --- 0.24994 0.24996 0.25000 0.30542 0.31995 Eigenvalues --- 0.34469 0.34615 0.34625 0.34679 0.34743 Eigenvalues --- 0.34800 0.35465 0.35474 0.35585 0.35614 Eigenvalues --- 0.41362 0.42221 0.42434 0.45830 0.46267 Eigenvalues --- 0.46744 0.47032 0.47552 0.49969 0.97095 RFO step: Lambda=-1.05875568D-05 EMin= 5.25393754D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00725786 RMS(Int)= 0.00002644 Iteration 2 RMS(Cart)= 0.00003915 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59896 0.00000 0.00000 0.00001 0.00001 2.59897 R2 2.29825 -0.00000 0.00000 -0.00000 -0.00000 2.29825 R3 2.86895 0.00000 0.00000 0.00001 0.00001 2.86897 R4 2.69743 -0.00001 0.00000 -0.00001 -0.00001 2.69742 R5 1.90532 0.00000 0.00000 0.00001 0.00001 1.90532 R6 2.65156 0.00001 0.00000 0.00002 0.00002 2.65158 R7 2.63602 -0.00001 0.00000 -0.00002 -0.00002 2.63599 R8 2.64040 -0.00000 0.00000 -0.00000 -0.00000 2.64039 R9 2.84153 -0.00000 0.00000 -0.00000 -0.00000 2.84152 R10 2.62484 -0.00000 0.00000 -0.00000 -0.00000 2.62484 R11 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R12 2.62636 0.00000 0.00000 0.00001 0.00001 2.62636 R13 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R14 2.62224 -0.00001 0.00000 -0.00002 -0.00002 2.62222 R15 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R16 2.04926 0.00000 0.00000 0.00000 0.00000 2.04927 R17 2.06095 0.00000 0.00000 0.00000 0.00000 2.06095 R18 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R19 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R20 2.06000 0.00000 0.00000 0.00000 0.00000 2.06001 R21 2.06288 -0.00000 0.00000 -0.00000 -0.00000 2.06288 R22 2.06200 0.00000 0.00000 0.00001 0.00001 2.06201 A1 2.14947 0.00000 0.00000 0.00002 0.00002 2.14949 A2 2.00781 -0.00000 0.00000 -0.00000 -0.00000 2.00781 A3 2.12575 -0.00000 0.00000 -0.00002 -0.00002 2.12574 A4 2.18869 0.00000 0.00000 -0.00038 -0.00039 2.18830 A5 2.03540 -0.00003 0.00000 -0.00085 -0.00086 2.03454 A6 2.02784 -0.00000 0.00000 -0.00059 -0.00060 2.02724 A7 2.12023 0.00000 0.00000 -0.00006 -0.00007 2.12017 A8 2.05694 -0.00001 0.00000 -0.00009 -0.00009 2.05685 A9 2.10524 0.00000 0.00000 -0.00004 -0.00004 2.10521 A10 2.04956 -0.00000 0.00000 0.00001 0.00001 2.04957 A11 2.13506 -0.00002 0.00000 -0.00007 -0.00007 2.13499 A12 2.09837 0.00002 0.00000 0.00006 0.00006 2.09843 A13 2.13099 -0.00000 0.00000 -0.00002 -0.00002 2.13097 A14 2.06781 0.00000 0.00000 0.00000 0.00000 2.06782 A15 2.08425 0.00000 0.00000 0.00001 0.00001 2.08426 A16 2.08928 0.00000 0.00000 -0.00001 -0.00001 2.08927 A17 2.09372 0.00000 0.00000 0.00001 0.00001 2.09373 A18 2.10016 -0.00000 0.00000 -0.00000 -0.00000 2.10015 A19 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A20 2.10575 -0.00000 0.00000 -0.00000 -0.00000 2.10574 A21 2.09477 -0.00000 0.00000 0.00000 0.00000 2.09478 A22 2.10839 0.00000 0.00000 0.00001 0.00001 2.10841 A23 2.07763 -0.00000 0.00000 -0.00003 -0.00003 2.07760 A24 2.09705 0.00000 0.00000 0.00002 0.00001 2.09707 A25 1.92975 0.00000 0.00000 0.00001 0.00001 1.92976 A26 1.93990 -0.00000 0.00000 -0.00000 -0.00000 1.93990 A27 1.93520 -0.00000 0.00000 -0.00002 -0.00002 1.93518 A28 1.88907 0.00000 0.00000 0.00005 0.00005 1.88913 A29 1.90063 -0.00000 0.00000 -0.00002 -0.00002 1.90061 A30 1.86741 -0.00000 0.00000 -0.00002 -0.00002 1.86739 A31 1.89450 0.00000 0.00000 0.00000 0.00000 1.89450 A32 1.89498 0.00000 0.00000 0.00002 0.00002 1.89500 A33 1.98821 0.00000 0.00000 -0.00000 -0.00000 1.98821 A34 1.87673 0.00000 0.00000 0.00001 0.00001 1.87675 A35 1.90931 -0.00000 0.00000 -0.00001 -0.00001 1.90930 A36 1.89698 -0.00000 0.00000 -0.00001 -0.00001 1.89697 D1 0.09017 0.00007 0.00000 0.00405 0.00405 0.09422 D2 2.95450 -0.00007 0.00000 -0.00397 -0.00397 2.95054 D3 -3.06955 0.00007 0.00000 0.00388 0.00388 -3.06568 D4 -0.20522 -0.00007 0.00000 -0.00414 -0.00414 -0.20937 D5 2.26672 0.00000 0.00000 0.00011 0.00011 2.26683 D6 -1.98127 0.00000 0.00000 0.00013 0.00013 -1.98113 D7 0.13500 0.00000 0.00000 0.00013 0.00013 0.13513 D8 -0.89274 -0.00000 0.00000 -0.00006 -0.00006 -0.89280 D9 1.14246 0.00000 0.00000 -0.00004 -0.00004 1.14242 D10 -3.02446 -0.00000 0.00000 -0.00004 -0.00004 -3.02450 D11 -1.09956 -0.00027 0.00000 -0.01770 -0.01770 -1.11725 D12 2.08387 -0.00018 0.00000 -0.01271 -0.01271 2.07117 D13 2.31823 -0.00012 0.00000 -0.00967 -0.00967 2.30856 D14 -0.78152 -0.00003 0.00000 -0.00468 -0.00468 -0.78621 D15 -3.12282 0.00006 0.00000 0.00305 0.00305 -3.11977 D16 -0.00241 0.00006 0.00000 0.00333 0.00333 0.00092 D17 -0.02421 -0.00004 0.00000 -0.00208 -0.00208 -0.02629 D18 3.09620 -0.00003 0.00000 -0.00180 -0.00180 3.09440 D19 3.10892 -0.00005 0.00000 -0.00280 -0.00280 3.10613 D20 -0.04829 -0.00006 0.00000 -0.00306 -0.00306 -0.05135 D21 0.00879 0.00004 0.00000 0.00215 0.00215 0.01094 D22 3.13476 0.00004 0.00000 0.00189 0.00189 3.13665 D23 0.01998 0.00001 0.00000 0.00084 0.00084 0.02082 D24 -3.13916 0.00001 0.00000 0.00060 0.00060 -3.13856 D25 -3.10089 0.00001 0.00000 0.00056 0.00056 -3.10033 D26 0.02315 0.00001 0.00000 0.00032 0.00032 0.02347 D27 -2.86643 -0.00000 0.00000 -0.00014 -0.00014 -2.86658 D28 -0.76798 0.00000 0.00000 -0.00007 -0.00007 -0.76805 D29 1.30685 -0.00000 0.00000 -0.00011 -0.00011 1.30674 D30 0.25340 -0.00000 0.00000 0.00015 0.00015 0.25355 D31 2.35185 0.00000 0.00000 0.00022 0.00022 2.35207 D32 -1.85650 0.00000 0.00000 0.00018 0.00018 -1.85632 D33 0.00008 0.00001 0.00000 0.00038 0.00038 0.00046 D34 3.13381 -0.00000 0.00000 -0.00012 -0.00012 3.13369 D35 -3.12380 0.00001 0.00000 0.00063 0.00063 -3.12317 D36 0.00993 0.00000 0.00000 0.00012 0.00012 0.01005 D37 -0.01626 -0.00001 0.00000 -0.00038 -0.00038 -0.01663 D38 3.13870 -0.00001 0.00000 -0.00070 -0.00070 3.13799 D39 3.13322 0.00000 0.00000 0.00013 0.00013 3.13335 D40 0.00499 -0.00000 0.00000 -0.00020 -0.00020 0.00479 D41 0.01190 -0.00002 0.00000 -0.00088 -0.00088 0.01103 D42 -3.11390 -0.00001 0.00000 -0.00061 -0.00061 -3.11451 D43 3.14022 -0.00001 0.00000 -0.00055 -0.00055 3.13967 D44 0.01442 -0.00001 0.00000 -0.00029 -0.00029 0.01413 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.034921 0.001800 NO RMS Displacement 0.007263 0.001200 NO Predicted change in Energy=-5.290950D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000563 0.006626 -0.001671 2 7 0 0.000825 -0.006018 1.373587 3 6 0 1.165411 -0.002326 2.198957 4 6 0 2.076735 -1.069162 2.184938 5 6 0 3.173925 -0.989851 3.046421 6 6 0 3.359168 0.083223 3.908702 7 6 0 2.432759 1.119065 3.928104 8 6 0 1.344468 1.073655 3.068424 9 1 0 0.627000 1.886688 3.054500 10 1 0 2.560399 1.961591 4.596774 11 1 0 4.218964 0.105792 4.567502 12 1 0 3.890425 -1.803751 3.047373 13 6 0 1.889282 -2.275299 1.306805 14 1 0 2.531290 -3.092882 1.636667 15 1 0 0.853333 -2.622986 1.330283 16 1 0 2.123226 -2.039534 0.266835 17 8 0 1.013290 -0.073210 -0.668623 18 6 0 -1.373709 0.103541 -0.641974 19 1 0 -1.355608 0.903963 -1.381793 20 1 0 -1.577075 -0.829121 -1.171535 21 1 0 -2.181408 0.285299 0.068822 22 1 0 -0.866457 0.235200 1.827691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375317 0.000000 3 C 2.490449 1.427413 0.000000 4 C 3.202147 2.469406 1.403156 0.000000 5 C 4.512339 3.719524 2.393226 1.397236 0.000000 6 C 5.156033 4.208709 2.782646 2.438029 1.389004 7 C 4.754124 3.702116 2.419429 2.820233 2.402960 8 C 3.517548 2.417342 1.394908 2.430725 2.757798 9 H 3.642615 2.607661 2.142478 3.405131 3.842052 10 H 5.614811 4.561999 3.398895 3.903376 3.389841 11 H 6.220256 5.292097 3.865991 3.412664 2.146212 12 H 5.264401 4.600259 3.375003 2.138430 1.084346 13 C 3.238951 2.953026 2.546827 1.503669 2.515739 14 H 4.324510 4.000150 3.425396 2.145383 2.612112 15 H 3.068893 2.752666 2.778461 2.154418 3.316234 16 H 2.961308 3.140807 2.966601 2.150094 3.151492 17 O 1.216182 2.280399 2.872486 3.204005 4.394328 18 C 1.518193 2.442096 3.811722 4.612182 5.956571 19 H 2.132158 3.203138 4.471986 5.328768 6.611526 20 H 2.133646 3.105627 4.423238 4.967279 6.355233 21 H 2.199708 2.559184 3.977612 4.944118 6.258730 22 H 2.036807 1.008254 2.079121 3.239038 4.394399 6 7 8 9 10 6 C 0.000000 7 C 1.389812 0.000000 8 C 2.397089 1.387619 0.000000 9 H 3.383325 2.147834 1.084425 0.000000 10 H 2.154006 1.083173 2.145407 2.474318 0.000000 11 H 1.083410 2.150833 3.383300 4.285204 2.489114 12 H 2.141212 3.382798 3.842109 4.926391 4.283388 13 C 3.806974 4.322993 3.823037 4.687208 5.406064 14 H 3.991888 4.795924 4.562730 5.516583 5.857541 15 H 4.500113 4.821431 4.114305 4.833354 5.882379 16 H 4.392817 4.845353 4.259966 5.042319 5.911725 17 O 5.145825 4.956440 3.923072 4.225170 5.853064 18 C 6.565758 6.033746 4.700708 4.565782 6.809848 19 H 7.133867 6.526331 5.208036 4.957537 7.224745 20 H 7.141966 6.773515 5.489374 5.485703 7.627592 21 H 6.744146 6.072871 4.695841 4.400668 6.767351 22 H 4.712708 4.009710 2.670322 2.542221 4.731975 11 12 13 14 15 11 H 0.000000 12 H 2.462739 0.000000 13 C 4.661454 2.693790 0.000000 14 H 4.655057 2.345037 1.090608 0.000000 15 H 5.408631 3.583779 1.092990 1.769241 0.000000 16 H 5.243117 3.303026 1.091720 1.775528 1.756122 17 O 6.142100 5.008123 3.085267 4.091101 3.243851 18 C 7.643077 6.705233 4.483718 5.536998 4.035278 19 H 8.191889 7.380385 5.278786 6.339862 4.967308 20 H 8.210035 6.974428 4.499915 5.467109 3.922235 21 H 7.825287 7.078351 4.965862 6.006644 4.388515 22 H 5.777960 5.317224 3.764044 4.759970 3.372585 16 17 18 19 20 16 H 0.000000 17 O 2.444068 0.000000 18 C 4.200864 2.393683 0.000000 19 H 4.846074 2.659917 1.090108 0.000000 20 H 4.150450 2.744871 1.091628 1.759783 0.000000 21 H 4.896318 3.298250 1.091167 1.780161 1.773594 22 H 4.068033 3.140088 2.524655 3.314709 3.260846 21 22 21 H 0.000000 22 H 2.196640 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 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 -2.129794 -0.160618 0.241220 2 7 0 -1.084464 -0.589495 -0.542901 3 6 0 0.299703 -0.393964 -0.254185 4 6 0 0.862620 0.890199 -0.200353 5 6 0 2.231743 0.982349 0.062852 6 6 0 3.026207 -0.142841 0.242030 7 6 0 2.457023 -1.408071 0.159572 8 6 0 1.095656 -1.526414 -0.081598 9 1 0 0.633046 -2.506316 -0.123553 10 1 0 3.062879 -2.295921 0.293455 11 1 0 4.086026 -0.031376 0.437316 12 1 0 2.683855 1.966765 0.111081 13 6 0 0.052317 2.134010 -0.439865 14 1 0 0.705774 2.986678 -0.627954 15 1 0 -0.609532 2.013660 -1.301317 16 1 0 -0.581370 2.357225 0.420640 17 8 0 -1.978681 0.524601 1.234567 18 6 0 -3.507194 -0.584822 -0.235993 19 1 0 -4.043196 -1.029069 0.602864 20 1 0 -4.058214 0.305897 -0.543642 21 1 0 -3.489166 -1.289771 -1.068680 22 1 0 -1.299103 -1.287079 -1.238517 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2733702 0.7539023 0.6224256 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.9046311275 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 363 RedAO= T EigKep= 1.95D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.78D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385234/Gau-301950.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.002332 0.000155 0.001006 Ang= -0.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726791754 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0042 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 0.000151173 0.000228317 -0.000087712 2 7 -0.000241794 -0.000357962 -0.000013451 3 6 0.000123751 0.000176105 0.000162321 4 6 -0.000072134 0.000037070 0.000176684 5 6 0.000002416 -0.000043681 -0.000034246 6 6 -0.000039612 0.000017974 0.000011777 7 6 0.000049656 0.000008597 0.000013652 8 6 0.000093735 0.000025234 -0.000132206 9 1 0.000002608 -0.000010105 -0.000011863 10 1 0.000004387 -0.000002752 0.000005032 11 1 0.000002377 0.000000038 -0.000002748 12 1 0.000006854 -0.000001607 0.000007414 13 6 -0.000165694 0.000142700 -0.000079608 14 1 0.000019625 0.000021444 -0.000078265 15 1 0.000010579 0.000018502 0.000006600 16 1 0.000025430 0.000030426 -0.000113584 17 8 0.000061395 -0.000242936 0.000145197 18 6 -0.000006843 -0.000007135 -0.000008854 19 1 0.000002966 0.000000270 -0.000001606 20 1 0.000001148 0.000004293 0.000002383 21 1 -0.000001337 -0.000003668 0.000001730 22 1 -0.000030685 -0.000041122 0.000031353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357962 RMS 0.000093655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000668487 RMS 0.000149273 Search for a local minimum. Step number 2 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.42D-06 DEPred=-5.29D-06 R= 2.69D-01 Trust test= 2.69D-01 RLast= 2.67D-02 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00525 0.00704 0.00893 0.01267 0.01629 Eigenvalues --- 0.01681 0.01884 0.02056 0.02175 0.02185 Eigenvalues --- 0.02202 0.02228 0.02229 0.02240 0.03141 Eigenvalues --- 0.06842 0.07230 0.07256 0.07567 0.15719 Eigenvalues --- 0.15998 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16017 Eigenvalues --- 0.21999 0.22436 0.22981 0.24463 0.24979 Eigenvalues --- 0.24995 0.25000 0.30542 0.31995 0.33637 Eigenvalues --- 0.34472 0.34625 0.34679 0.34735 0.34800 Eigenvalues --- 0.35350 0.35470 0.35498 0.35586 0.35614 Eigenvalues --- 0.41363 0.42422 0.44025 0.46127 0.46303 Eigenvalues --- 0.46851 0.47047 0.47595 0.50012 0.97096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-9.39433304D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19385 -0.19385 Iteration 1 RMS(Cart)= 0.00273496 RMS(Int)= 0.00000365 Iteration 2 RMS(Cart)= 0.00000731 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59897 -0.00005 0.00000 -0.00006 -0.00006 2.59892 R2 2.29825 -0.00001 -0.00000 -0.00001 -0.00001 2.29824 R3 2.86897 0.00001 0.00000 0.00002 0.00002 2.86899 R4 2.69742 0.00001 -0.00000 0.00001 0.00001 2.69743 R5 1.90532 0.00003 0.00000 0.00004 0.00004 1.90537 R6 2.65158 -0.00036 0.00000 -0.00049 -0.00048 2.65110 R7 2.63599 -0.00008 -0.00000 -0.00012 -0.00013 2.63587 R8 2.64039 -0.00005 -0.00000 -0.00007 -0.00007 2.64032 R9 2.84152 -0.00000 -0.00000 -0.00001 -0.00001 2.84152 R10 2.62484 0.00005 -0.00000 0.00007 0.00007 2.62491 R11 2.04912 0.00001 -0.00000 0.00001 0.00001 2.04912 R12 2.62636 0.00005 0.00000 0.00009 0.00009 2.62645 R13 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R14 2.62222 0.00007 -0.00000 0.00009 0.00008 2.62230 R15 2.04690 0.00000 -0.00000 0.00000 0.00000 2.04690 R16 2.04927 -0.00001 0.00000 -0.00001 -0.00001 2.04925 R17 2.06095 -0.00003 0.00000 -0.00005 -0.00005 2.06090 R18 2.06545 -0.00002 0.00000 -0.00003 -0.00003 2.06543 R19 2.06305 0.00012 0.00000 0.00021 0.00021 2.06326 R20 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R21 2.06288 -0.00000 -0.00000 -0.00001 -0.00001 2.06287 R22 2.06201 0.00000 0.00000 0.00001 0.00001 2.06201 A1 2.14949 -0.00026 0.00000 -0.00065 -0.00065 2.14884 A2 2.00781 0.00014 -0.00000 0.00031 0.00030 2.00811 A3 2.12574 0.00012 -0.00000 0.00026 0.00025 2.12599 A4 2.18830 -0.00061 -0.00008 -0.00176 -0.00184 2.18646 A5 2.03454 0.00035 -0.00017 0.00071 0.00054 2.03508 A6 2.02724 0.00026 -0.00012 0.00047 0.00035 2.02758 A7 2.12017 -0.00067 -0.00001 -0.00156 -0.00157 2.11859 A8 2.05685 0.00055 -0.00002 0.00133 0.00131 2.05817 A9 2.10521 0.00012 -0.00001 0.00025 0.00025 2.10545 A10 2.04957 0.00011 0.00000 0.00022 0.00022 2.04980 A11 2.13499 -0.00048 -0.00001 -0.00114 -0.00115 2.13384 A12 2.09843 0.00038 0.00001 0.00098 0.00099 2.09942 A13 2.13097 -0.00012 -0.00000 -0.00032 -0.00032 2.13065 A14 2.06782 0.00007 0.00000 0.00019 0.00019 2.06801 A15 2.08426 0.00005 0.00000 0.00014 0.00014 2.08440 A16 2.08927 0.00001 -0.00000 0.00011 0.00011 2.08938 A17 2.09373 -0.00001 0.00000 -0.00005 -0.00005 2.09367 A18 2.10015 -0.00001 -0.00000 -0.00005 -0.00005 2.10010 A19 2.08259 -0.00001 0.00000 0.00004 0.00004 2.08263 A20 2.10574 0.00000 -0.00000 -0.00004 -0.00004 2.10570 A21 2.09478 0.00001 0.00000 0.00001 0.00001 2.09478 A22 2.10841 -0.00011 0.00000 -0.00028 -0.00027 2.10813 A23 2.07760 0.00004 -0.00001 0.00009 0.00008 2.07768 A24 2.09707 0.00007 0.00000 0.00020 0.00020 2.09727 A25 1.92976 0.00006 0.00000 0.00027 0.00028 1.93004 A26 1.93990 -0.00002 -0.00000 -0.00004 -0.00004 1.93986 A27 1.93518 -0.00003 -0.00000 -0.00018 -0.00018 1.93500 A28 1.88913 0.00001 0.00001 0.00020 0.00021 1.88934 A29 1.90061 -0.00004 -0.00000 -0.00023 -0.00023 1.90038 A30 1.86739 0.00001 -0.00000 -0.00004 -0.00004 1.86735 A31 1.89450 -0.00000 0.00000 -0.00001 -0.00001 1.89450 A32 1.89500 -0.00000 0.00000 -0.00000 0.00000 1.89500 A33 1.98821 0.00000 -0.00000 0.00000 0.00000 1.98821 A34 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A35 1.90930 0.00000 -0.00000 0.00002 0.00001 1.90931 A36 1.89697 -0.00000 -0.00000 -0.00001 -0.00002 1.89696 D1 0.09422 0.00015 0.00078 0.00689 0.00768 0.10190 D2 2.95054 0.00016 -0.00077 0.00455 0.00378 2.95432 D3 -3.06568 0.00005 0.00075 0.00174 0.00249 -3.06318 D4 -0.20937 0.00007 -0.00080 -0.00060 -0.00140 -0.21076 D5 2.26683 0.00005 0.00002 0.00248 0.00250 2.26932 D6 -1.98113 0.00005 0.00003 0.00247 0.00250 -1.97864 D7 0.13513 0.00005 0.00002 0.00246 0.00248 0.13761 D8 -0.89280 -0.00005 -0.00001 -0.00261 -0.00262 -0.89542 D9 1.14242 -0.00005 -0.00001 -0.00261 -0.00262 1.13981 D10 -3.02450 -0.00005 -0.00001 -0.00262 -0.00263 -3.02713 D11 -1.11725 0.00018 -0.00343 -0.00007 -0.00350 -1.12076 D12 2.07117 0.00009 -0.00246 -0.00070 -0.00316 2.06800 D13 2.30856 0.00015 -0.00188 0.00222 0.00035 2.30891 D14 -0.78621 0.00006 -0.00091 0.00159 0.00069 -0.78552 D15 -3.11977 -0.00002 0.00059 0.00050 0.00109 -3.11868 D16 0.00092 0.00007 0.00065 0.00416 0.00480 0.00572 D17 -0.02629 0.00008 -0.00040 0.00118 0.00077 -0.02552 D18 3.09440 0.00018 -0.00035 0.00483 0.00448 3.09888 D19 3.10613 -0.00001 -0.00054 -0.00076 -0.00131 3.10482 D20 -0.05135 0.00002 -0.00059 -0.00012 -0.00071 -0.05206 D21 0.01094 -0.00008 0.00042 -0.00134 -0.00092 0.01002 D22 3.13665 -0.00005 0.00037 -0.00069 -0.00032 3.13633 D23 0.02082 -0.00003 0.00016 -0.00011 0.00005 0.02088 D24 -3.13856 -0.00000 0.00012 0.00060 0.00072 -3.13785 D25 -3.10033 -0.00012 0.00011 -0.00366 -0.00355 -3.10388 D26 0.02347 -0.00008 0.00006 -0.00295 -0.00289 0.02058 D27 -2.86658 -0.00009 -0.00003 -0.00384 -0.00386 -2.87044 D28 -0.76805 -0.00005 -0.00001 -0.00342 -0.00344 -0.77149 D29 1.30674 -0.00007 -0.00002 -0.00361 -0.00363 1.30311 D30 0.25355 0.00000 0.00003 -0.00009 -0.00006 0.25348 D31 2.35207 0.00005 0.00004 0.00032 0.00036 2.35243 D32 -1.85632 0.00003 0.00004 0.00013 0.00017 -1.85615 D33 0.00046 -0.00003 0.00007 -0.00083 -0.00075 -0.00029 D34 3.13369 0.00001 -0.00002 0.00012 0.00010 3.13379 D35 -3.12317 -0.00006 0.00012 -0.00155 -0.00143 -3.12460 D36 0.01005 -0.00002 0.00002 -0.00059 -0.00057 0.00948 D37 -0.01663 0.00004 -0.00007 0.00069 0.00062 -0.01602 D38 3.13799 0.00003 -0.00014 0.00057 0.00043 3.13843 D39 3.13335 -0.00000 0.00003 -0.00026 -0.00024 3.13311 D40 0.00479 -0.00001 -0.00004 -0.00039 -0.00042 0.00437 D41 0.01103 0.00002 -0.00017 0.00037 0.00020 0.01123 D42 -3.11451 -0.00001 -0.00012 -0.00028 -0.00040 -3.11491 D43 3.13967 0.00003 -0.00011 0.00049 0.00039 3.14006 D44 0.01413 -0.00001 -0.00006 -0.00016 -0.00022 0.01392 Item Value Threshold Converged? Maximum Force 0.000668 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.011088 0.001800 NO RMS Displacement 0.002733 0.001200 NO Predicted change in Energy=-4.697517D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000074 0.005509 0.000429 2 7 0 -0.000384 -0.008375 1.375645 3 6 0 1.164673 -0.002238 2.200344 4 6 0 2.075335 -1.069306 2.186408 5 6 0 3.173016 -0.990387 3.047239 6 6 0 3.358990 0.083050 3.908973 7 6 0 2.433484 1.119772 3.927724 8 6 0 1.344821 1.074587 3.068433 9 1 0 0.627785 1.887985 3.054131 10 1 0 2.562045 1.962699 4.595715 11 1 0 4.219122 0.105610 4.567335 12 1 0 3.889486 -1.804318 3.047731 13 6 0 1.887908 -2.272947 1.304860 14 1 0 2.530961 -3.091084 1.631218 15 1 0 0.852219 -2.621371 1.328261 16 1 0 2.120631 -2.033667 0.265303 17 8 0 1.014588 -0.078811 -0.664732 18 6 0 -1.372263 0.102704 -0.641904 19 1 0 -1.352460 0.902094 -1.382796 20 1 0 -1.575691 -0.830510 -1.170458 21 1 0 -2.180793 0.286109 0.067529 22 1 0 -0.867720 0.233398 1.829403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375287 0.000000 3 C 2.489241 1.427419 0.000000 4 C 3.200165 2.468101 1.402902 0.000000 5 C 4.510361 3.718742 2.393138 1.397198 0.000000 6 C 5.154225 4.208503 2.782393 2.437811 1.389042 7 C 4.752623 3.702639 2.419221 2.820020 2.403109 8 C 3.516293 2.418246 1.394842 2.430616 2.758054 9 H 3.641843 2.609232 2.142462 3.404983 3.842300 10 H 5.613528 4.562896 3.398739 3.903165 3.389952 11 H 6.218381 5.291891 3.865739 3.412486 2.146214 12 H 5.262148 4.599171 3.374931 2.138519 1.084349 13 C 3.233787 2.949398 2.545797 1.503665 2.516416 14 H 4.319085 3.997014 3.425144 2.145558 2.613480 15 H 3.064317 2.748986 2.778131 2.154376 3.316789 16 H 2.953944 3.135821 2.963940 2.150044 3.152001 17 O 1.216177 2.279972 2.870027 3.199261 4.389592 18 C 1.518204 2.442314 3.811225 4.610737 5.955181 19 H 2.132164 3.204070 4.471316 5.326858 6.609586 20 H 2.133653 3.104858 4.422436 4.965437 6.353326 21 H 2.199722 2.559702 3.977963 4.943827 6.258705 22 H 2.037128 1.008277 2.079361 3.238220 4.394124 6 7 8 9 10 6 C 0.000000 7 C 1.389858 0.000000 8 C 2.397192 1.387663 0.000000 9 H 3.383493 2.147990 1.084418 0.000000 10 H 2.154023 1.083174 2.145453 2.474555 0.000000 11 H 1.083410 2.150844 3.383375 4.285364 2.489074 12 H 2.141336 3.382991 3.842374 4.926645 4.283546 13 C 3.807388 4.322917 3.822449 4.686280 5.406004 14 H 3.993610 4.797369 4.563477 5.517054 5.859175 15 H 4.500873 4.822214 4.114724 4.833558 5.883320 16 H 4.392078 4.843075 4.256836 5.038403 5.909166 17 O 5.142101 4.953839 3.921212 4.224672 5.851042 18 C 6.564725 6.033211 4.700394 4.565972 6.809627 19 H 7.132420 6.525518 5.207545 4.957790 7.224322 20 H 7.140468 6.772632 5.488805 5.485680 7.627033 21 H 6.744414 6.073520 4.696496 4.401581 6.768304 22 H 4.712992 4.010805 2.671728 2.544436 4.733524 11 12 13 14 15 11 H 0.000000 12 H 2.462859 0.000000 13 C 4.662170 2.695093 0.000000 14 H 4.657201 2.346885 1.090584 0.000000 15 H 5.409626 3.584570 1.092976 1.769346 0.000000 16 H 5.242866 3.305050 1.091831 1.775450 1.756173 17 O 6.138206 5.002480 3.075097 4.079775 3.234656 18 C 7.641974 6.703443 4.479099 5.531955 4.031185 19 H 8.190297 7.377821 5.272985 6.333301 4.962383 20 H 8.208438 6.972058 4.494924 5.461151 3.917337 21 H 7.825583 7.078120 4.963274 6.004263 4.386576 22 H 5.778284 5.316730 3.761702 4.758413 3.370318 16 17 18 19 20 16 H 0.000000 17 O 2.431000 0.000000 18 C 4.193735 2.393852 0.000000 19 H 4.837074 2.660959 1.090109 0.000000 20 H 4.143887 2.744149 1.091623 1.759783 0.000000 21 H 4.891086 3.298459 1.091171 1.780173 1.773584 22 H 4.064017 3.140266 2.525669 3.316678 3.260720 21 22 21 H 0.000000 22 H 2.197985 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 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 -2.128181 -0.161911 0.241423 2 7 0 -1.083982 -0.589897 -0.544636 3 6 0 0.299988 -0.394889 -0.254597 4 6 0 0.861568 0.889635 -0.202088 5 6 0 2.230538 0.983682 0.061042 6 6 0 3.026000 -0.140673 0.241333 7 6 0 2.457863 -1.406561 0.161001 8 6 0 1.096553 -1.526510 -0.079945 9 1 0 0.634679 -2.506804 -0.120651 10 1 0 3.064542 -2.293652 0.296191 11 1 0 4.085693 -0.028036 0.436628 12 1 0 2.681544 1.968625 0.108929 13 6 0 0.047689 2.131686 -0.438562 14 1 0 0.698427 2.986791 -0.624864 15 1 0 -0.614301 2.011245 -1.299875 16 1 0 -0.586253 2.351119 0.422868 17 8 0 -1.975410 0.527424 1.231658 18 6 0 -3.506353 -0.586573 -0.233181 19 1 0 -4.041420 -1.028986 0.607243 20 1 0 -4.057459 0.303729 -0.541866 21 1 0 -3.489648 -1.293151 -1.064517 22 1 0 -1.298640 -1.288311 -1.239447 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2755007 0.7545166 0.6228229 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 587.0464177656 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 363 RedAO= T EigKep= 1.94D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.78D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385234/Gau-301950.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000395 -0.000141 -0.000296 Ang= 0.06 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) = -479.726795762 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0042 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 0.000003306 -0.000457605 -0.000082451 2 7 -0.000199730 0.000105931 -0.000043907 3 6 0.000004133 0.000022099 0.000278436 4 6 0.000144980 0.000022368 -0.000086840 5 6 0.000003584 -0.000052852 -0.000027521 6 6 -0.000041712 0.000023827 -0.000009487 7 6 0.000051099 -0.000008639 0.000002661 8 6 -0.000000911 -0.000006814 -0.000087790 9 1 0.000002439 0.000000323 0.000000390 10 1 0.000009108 0.000001068 -0.000004279 11 1 -0.000004690 -0.000001993 0.000008701 12 1 -0.000000923 -0.000003899 0.000015907 13 6 -0.000044470 -0.000020569 0.000028238 14 1 0.000014237 -0.000012065 -0.000018527 15 1 0.000013601 -0.000009138 0.000009209 16 1 0.000005212 0.000027912 0.000025252 17 8 0.000016789 0.000194783 -0.000014121 18 6 0.000020799 0.000120879 -0.000004520 19 1 -0.000018889 0.000005303 -0.000008346 20 1 0.000026425 0.000002655 0.000005855 21 1 0.000007876 0.000014904 0.000003005 22 1 -0.000012265 0.000031524 0.000010136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457605 RMS 0.000083043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204834 RMS 0.000040666 Search for a local minimum. Step number 3 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.01D-06 DEPred=-4.70D-06 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 5.0454D-01 4.9221D-02 Trust test= 8.53D-01 RLast= 1.64D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 Eigenvalues --- 0.00525 0.00550 0.00825 0.01496 0.01640 Eigenvalues --- 0.01759 0.02053 0.02170 0.02185 0.02200 Eigenvalues --- 0.02222 0.02229 0.02240 0.02633 0.03282 Eigenvalues --- 0.06842 0.07226 0.07255 0.07567 0.15709 Eigenvalues --- 0.15997 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16098 Eigenvalues --- 0.22001 0.22436 0.22887 0.24472 0.24985 Eigenvalues --- 0.24995 0.25010 0.30536 0.31574 0.32009 Eigenvalues --- 0.34471 0.34625 0.34679 0.34723 0.34799 Eigenvalues --- 0.34905 0.35466 0.35475 0.35586 0.35614 Eigenvalues --- 0.41730 0.42424 0.43929 0.46267 0.46634 Eigenvalues --- 0.46916 0.47065 0.47572 0.50486 0.97099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-3.53330382D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99755 0.31714 -0.31468 Iteration 1 RMS(Cart)= 0.00332939 RMS(Int)= 0.00000616 Iteration 2 RMS(Cart)= 0.00001133 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59892 0.00010 0.00000 0.00011 0.00012 2.59903 R2 2.29824 0.00001 -0.00000 0.00000 0.00000 2.29824 R3 2.86899 -0.00002 0.00000 -0.00004 -0.00004 2.86895 R4 2.69743 0.00020 -0.00000 0.00036 0.00035 2.69778 R5 1.90537 0.00002 0.00000 0.00005 0.00006 1.90542 R6 2.65110 0.00010 0.00001 -0.00008 -0.00007 2.65103 R7 2.63587 -0.00005 -0.00001 -0.00014 -0.00015 2.63572 R8 2.64032 -0.00003 -0.00000 -0.00007 -0.00008 2.64024 R9 2.84152 -0.00001 -0.00000 -0.00003 -0.00003 2.84148 R10 2.62491 0.00001 -0.00000 0.00005 0.00004 2.62495 R11 2.04912 0.00000 -0.00000 0.00001 0.00001 2.04913 R12 2.62645 -0.00002 0.00000 0.00001 0.00001 2.62646 R13 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R14 2.62230 0.00003 -0.00001 0.00008 0.00008 2.62238 R15 2.04690 -0.00000 -0.00000 -0.00000 -0.00000 2.04690 R16 2.04925 -0.00000 0.00000 -0.00001 -0.00001 2.04924 R17 2.06090 0.00001 0.00000 0.00000 0.00000 2.06091 R18 2.06543 -0.00001 0.00000 -0.00003 -0.00003 2.06539 R19 2.06326 -0.00002 0.00000 0.00007 0.00007 2.06333 R20 2.06001 0.00001 0.00000 0.00002 0.00002 2.06003 R21 2.06287 -0.00001 -0.00000 -0.00002 -0.00002 2.06284 R22 2.06201 -0.00000 0.00000 -0.00000 0.00000 2.06202 A1 2.14884 0.00001 0.00001 -0.00023 -0.00023 2.14862 A2 2.00811 0.00001 -0.00000 0.00023 0.00023 2.00834 A3 2.12599 -0.00002 -0.00001 0.00013 0.00011 2.12610 A4 2.18646 -0.00012 -0.00012 -0.00125 -0.00137 2.18509 A5 2.03508 0.00005 -0.00027 0.00049 0.00021 2.03530 A6 2.02758 0.00006 -0.00019 0.00037 0.00017 2.02775 A7 2.11859 -0.00002 -0.00002 -0.00076 -0.00078 2.11782 A8 2.05817 0.00003 -0.00003 0.00075 0.00071 2.05888 A9 2.10545 -0.00001 -0.00001 0.00013 0.00012 2.10557 A10 2.04980 0.00002 0.00000 0.00017 0.00017 2.04996 A11 2.13384 -0.00001 -0.00002 -0.00057 -0.00059 2.13326 A12 2.09942 -0.00001 0.00002 0.00042 0.00043 2.09985 A13 2.13065 -0.00003 -0.00001 -0.00025 -0.00026 2.13039 A14 2.06801 0.00003 0.00000 0.00018 0.00018 2.06819 A15 2.08440 0.00001 0.00000 0.00007 0.00008 2.08448 A16 2.08938 0.00002 -0.00000 0.00013 0.00013 2.08951 A17 2.09367 -0.00001 0.00000 -0.00005 -0.00005 2.09363 A18 2.10010 -0.00002 -0.00000 -0.00008 -0.00008 2.10003 A19 2.08263 0.00001 0.00000 0.00004 0.00005 2.08267 A20 2.10570 -0.00001 -0.00000 -0.00006 -0.00006 2.10564 A21 2.09478 -0.00000 0.00000 0.00001 0.00001 2.09480 A22 2.10813 -0.00001 0.00000 -0.00018 -0.00018 2.10795 A23 2.07768 0.00001 -0.00001 0.00007 0.00006 2.07775 A24 2.09727 0.00000 0.00000 0.00011 0.00011 2.09738 A25 1.93004 0.00003 0.00000 0.00026 0.00026 1.93030 A26 1.93986 0.00002 -0.00000 0.00008 0.00008 1.93993 A27 1.93500 -0.00006 -0.00001 -0.00037 -0.00038 1.93462 A28 1.88934 -0.00001 0.00002 0.00012 0.00013 1.88947 A29 1.90038 0.00000 -0.00001 -0.00015 -0.00015 1.90022 A30 1.86735 0.00002 -0.00000 0.00007 0.00006 1.86741 A31 1.89450 0.00003 0.00000 0.00015 0.00015 1.89465 A32 1.89500 -0.00004 0.00001 -0.00017 -0.00016 1.89484 A33 1.98821 -0.00001 -0.00000 -0.00004 -0.00004 1.98817 A34 1.87675 0.00000 0.00000 0.00000 0.00001 1.87676 A35 1.90931 -0.00001 -0.00000 -0.00004 -0.00004 1.90927 A36 1.89696 0.00002 -0.00000 0.00009 0.00009 1.89705 D1 0.10190 -0.00007 0.00126 -0.00135 -0.00010 0.10180 D2 2.95432 -0.00010 -0.00126 -0.00285 -0.00411 2.95021 D3 -3.06318 0.00007 0.00121 0.00498 0.00619 -3.05699 D4 -0.21076 0.00004 -0.00130 0.00348 0.00218 -0.20858 D5 2.26932 -0.00007 0.00003 -0.00294 -0.00292 2.26641 D6 -1.97864 -0.00007 0.00004 -0.00295 -0.00292 -1.98155 D7 0.13761 -0.00007 0.00003 -0.00298 -0.00295 0.13466 D8 -0.89542 0.00007 -0.00001 0.00329 0.00328 -0.89214 D9 1.13981 0.00007 -0.00001 0.00328 0.00328 1.14308 D10 -3.02713 0.00007 -0.00001 0.00325 0.00325 -3.02389 D11 -1.12076 0.00001 -0.00556 0.00139 -0.00417 -1.12493 D12 2.06800 -0.00005 -0.00399 -0.00157 -0.00556 2.06244 D13 2.30891 0.00003 -0.00304 0.00286 -0.00019 2.30872 D14 -0.78552 -0.00003 -0.00147 -0.00010 -0.00158 -0.78710 D15 -3.11868 -0.00003 0.00096 -0.00112 -0.00016 -3.11884 D16 0.00572 -0.00004 0.00104 0.00003 0.00107 0.00679 D17 -0.02552 0.00003 -0.00066 0.00194 0.00128 -0.02424 D18 3.09888 0.00002 -0.00058 0.00308 0.00251 3.10139 D19 3.10482 0.00004 -0.00088 0.00122 0.00034 3.10516 D20 -0.05206 0.00003 -0.00096 0.00143 0.00047 -0.05159 D21 0.01002 -0.00002 0.00068 -0.00169 -0.00101 0.00900 D22 3.13633 -0.00003 0.00060 -0.00148 -0.00088 3.13545 D23 0.02088 -0.00002 0.00026 -0.00081 -0.00055 0.02033 D24 -3.13785 -0.00002 0.00019 -0.00049 -0.00030 -3.13815 D25 -3.10388 -0.00001 0.00019 -0.00192 -0.00174 -3.10562 D26 0.02058 -0.00001 0.00011 -0.00160 -0.00149 0.01909 D27 -2.87044 -0.00002 -0.00004 -0.00264 -0.00267 -2.87311 D28 -0.77149 0.00000 -0.00001 -0.00227 -0.00228 -0.77377 D29 1.30311 0.00000 -0.00003 -0.00238 -0.00240 1.30071 D30 0.25348 -0.00003 0.00005 -0.00146 -0.00142 0.25207 D31 2.35243 -0.00001 0.00007 -0.00109 -0.00103 2.35141 D32 -1.85615 -0.00001 0.00006 -0.00120 -0.00114 -1.85730 D33 -0.00029 -0.00001 0.00012 -0.00061 -0.00049 -0.00078 D34 3.13379 -0.00000 -0.00004 0.00008 0.00004 3.13383 D35 -3.12460 -0.00000 0.00020 -0.00093 -0.00073 -3.12533 D36 0.00948 0.00000 0.00004 -0.00024 -0.00020 0.00928 D37 -0.01602 0.00002 -0.00012 0.00091 0.00079 -0.01523 D38 3.13843 0.00001 -0.00022 0.00078 0.00056 3.13899 D39 3.13311 0.00001 0.00004 0.00021 0.00025 3.13337 D40 0.00437 0.00001 -0.00006 0.00009 0.00003 0.00440 D41 0.01123 -0.00000 -0.00028 0.00023 -0.00005 0.01118 D42 -3.11491 0.00000 -0.00019 0.00001 -0.00018 -3.11509 D43 3.14006 0.00000 -0.00017 0.00035 0.00018 3.14023 D44 0.01392 0.00001 -0.00009 0.00014 0.00004 0.01396 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.011443 0.001800 NO RMS Displacement 0.003331 0.001200 NO Predicted change in Energy=-1.750672D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000277 0.003389 0.001684 2 7 0 -0.002023 -0.013430 1.376928 3 6 0 1.163393 -0.004641 2.201418 4 6 0 2.074865 -1.070973 2.187882 5 6 0 3.173158 -0.990535 3.047725 6 6 0 3.359146 0.084284 3.907768 7 6 0 2.433514 1.120922 3.925307 8 6 0 1.344008 1.073930 3.067116 9 1 0 0.626722 1.887085 3.051923 10 1 0 2.562525 1.965072 4.591665 11 1 0 4.219738 0.108233 4.565483 12 1 0 3.890130 -1.804028 3.048725 13 6 0 1.887808 -2.274580 1.306240 14 1 0 2.533050 -3.091783 1.630614 15 1 0 0.852792 -2.624820 1.331413 16 1 0 2.118138 -2.034081 0.266394 17 8 0 1.015572 -0.075623 -0.662317 18 6 0 -1.371405 0.105292 -0.642135 19 1 0 -1.349730 0.908149 -1.379231 20 1 0 -1.575032 -0.825205 -1.175356 21 1 0 -2.180710 0.286270 0.067039 22 1 0 -0.869703 0.227576 1.830504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375348 0.000000 3 C 2.488578 1.427605 0.000000 4 C 3.199988 2.467693 1.402865 0.000000 5 C 4.509649 3.718612 2.393195 1.397157 0.000000 6 C 5.152646 4.208582 2.782242 2.437623 1.389065 7 C 4.750478 3.703084 2.419069 2.819872 2.403221 8 C 3.514261 2.418861 1.394765 2.430599 2.758293 9 H 3.639423 2.610151 2.142429 3.404966 3.842532 10 H 5.611067 4.563541 3.398620 3.903018 3.390020 11 H 6.216733 5.291971 3.865590 3.412330 2.146208 12 H 5.261794 4.598913 3.375029 2.138600 1.084353 13 C 3.233554 2.947755 2.545338 1.503647 2.516678 14 H 4.318709 3.995900 3.425234 2.145730 2.614037 15 H 3.066494 2.748115 2.778258 2.154400 3.316732 16 H 2.951107 3.132316 2.962176 2.149783 3.152437 17 O 1.216178 2.279888 2.868426 3.199446 4.388240 18 C 1.518183 2.442523 3.810916 4.611873 5.955582 19 H 2.132262 3.203441 4.468783 5.326262 6.607530 20 H 2.133506 3.106041 4.424353 4.969258 6.356655 21 H 2.199678 2.559747 3.977842 4.944694 6.259283 22 H 2.037337 1.008307 2.079659 3.237967 4.394332 6 7 8 9 10 6 C 0.000000 7 C 1.389863 0.000000 8 C 2.397265 1.387705 0.000000 9 H 3.383593 2.148093 1.084413 0.000000 10 H 2.153992 1.083174 2.145499 2.474716 0.000000 11 H 1.083412 2.150804 3.383415 4.285433 2.488953 12 H 2.141406 3.383114 3.842619 4.926881 4.283610 13 C 3.807496 4.322817 3.822162 4.685852 5.405915 14 H 3.994405 4.798168 4.564047 5.517548 5.860075 15 H 4.500962 4.822608 4.115180 4.834103 5.883836 16 H 4.391717 4.841606 4.254768 5.035776 5.907510 17 O 5.138442 4.948593 3.916377 4.218887 5.844812 18 C 6.563549 6.030792 4.697901 4.562167 6.806413 19 H 7.127736 6.518921 5.201318 4.949728 7.216261 20 H 7.142229 6.772933 5.488723 5.483989 7.626504 21 H 6.744035 6.072392 4.695158 4.399298 6.766749 22 H 4.713675 4.012171 2.673208 2.546591 4.735303 11 12 13 14 15 11 H 0.000000 12 H 2.462913 0.000000 13 C 4.662442 2.695731 0.000000 14 H 4.658163 2.347556 1.090585 0.000000 15 H 5.409724 3.584450 1.092959 1.769419 0.000000 16 H 5.242938 3.306697 1.091865 1.775382 1.756228 17 O 6.134360 5.002229 3.077568 4.081359 3.240349 18 C 7.640692 6.704603 4.481342 5.534568 4.036763 19 H 8.185259 7.376912 5.274767 6.335188 4.967953 20 H 8.210232 6.976314 4.500030 5.466917 3.926428 21 H 7.825179 7.079187 4.964515 6.006292 4.390355 22 H 5.778993 5.316718 3.760254 4.757818 3.369309 16 17 18 19 20 16 H 0.000000 17 O 2.431813 0.000000 18 C 4.192762 2.393908 0.000000 19 H 4.836415 2.660155 1.090119 0.000000 20 H 4.144820 2.745235 1.091610 1.759785 0.000000 21 H 4.889158 3.298355 1.091172 1.780157 1.773631 22 H 4.060632 3.140119 2.525985 3.316022 3.262060 21 22 21 H 0.000000 22 H 2.198179 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 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 -2.127608 -0.159771 0.240119 2 7 0 -1.084743 -0.585510 -0.549033 3 6 0 0.299506 -0.393673 -0.257301 4 6 0 0.862655 0.890040 -0.202767 5 6 0 2.231397 0.982278 0.061973 6 6 0 3.025011 -0.143365 0.242541 7 6 0 2.455151 -1.408435 0.161442 8 6 0 1.093988 -1.526485 -0.081505 9 1 0 0.630717 -2.506081 -0.123018 10 1 0 3.060431 -2.296368 0.297373 11 1 0 4.084631 -0.032345 0.439160 12 1 0 2.683680 1.966576 0.111155 13 6 0 0.049600 2.132957 -0.437400 14 1 0 0.700720 2.988608 -0.619830 15 1 0 -0.610847 2.015117 -1.300233 16 1 0 -0.585831 2.349868 0.423615 17 8 0 -1.972540 0.523899 1.233918 18 6 0 -3.506447 -0.586284 -0.230807 19 1 0 -4.037460 -1.032796 0.610033 20 1 0 -4.060731 0.303746 -0.534500 21 1 0 -3.491018 -1.290074 -1.064532 22 1 0 -1.300281 -1.282441 -1.245103 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2741760 0.7548163 0.6231833 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 587.0748617968 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 363 RedAO= T EigKep= 1.95D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.81D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385234/Gau-301950.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000626 -0.000066 0.000292 Ang= -0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726796024 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0042 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 0.000056479 0.000448632 -0.000058683 2 7 -0.000136471 0.000052465 -0.000009139 3 6 0.000002028 -0.000058576 0.000194226 4 6 0.000152205 0.000025438 -0.000114228 5 6 -0.000019809 -0.000046852 -0.000018804 6 6 -0.000023237 0.000043326 -0.000014924 7 6 0.000040033 -0.000032055 0.000018763 8 6 -0.000052803 -0.000027761 -0.000064173 9 1 0.000001222 0.000001972 0.000009152 10 1 0.000008373 0.000002918 -0.000007488 11 1 -0.000004356 -0.000000938 0.000010169 12 1 -0.000002736 0.000000782 0.000010428 13 6 -0.000011557 -0.000046457 0.000032704 14 1 0.000007937 -0.000009193 -0.000007484 15 1 0.000006929 -0.000019445 0.000015778 16 1 0.000009516 0.000015168 0.000038798 17 8 -0.000041041 -0.000156813 -0.000027014 18 6 0.000004300 -0.000173127 0.000005005 19 1 0.000035433 -0.000003591 0.000019811 20 1 -0.000040008 0.000002640 -0.000027824 21 1 0.000010898 -0.000013310 0.000005989 22 1 -0.000003337 -0.000005222 -0.000011062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448632 RMS 0.000077039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151520 RMS 0.000042485 Search for a local minimum. Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.62D-07 DEPred=-1.75D-06 R= 1.50D-01 Trust test= 1.50D-01 RLast= 1.46D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 0 Eigenvalues --- 0.00446 0.00532 0.00862 0.01616 0.01697 Eigenvalues --- 0.02051 0.02136 0.02184 0.02196 0.02213 Eigenvalues --- 0.02227 0.02238 0.02286 0.02840 0.04114 Eigenvalues --- 0.06877 0.07214 0.07265 0.07567 0.15698 Eigenvalues --- 0.15980 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16028 0.16449 Eigenvalues --- 0.21996 0.22380 0.22516 0.24469 0.24986 Eigenvalues --- 0.24997 0.25004 0.30495 0.31850 0.32037 Eigenvalues --- 0.34469 0.34637 0.34679 0.34725 0.34809 Eigenvalues --- 0.34960 0.35466 0.35475 0.35586 0.35614 Eigenvalues --- 0.41514 0.42425 0.44349 0.46265 0.46737 Eigenvalues --- 0.47006 0.47479 0.48083 0.51462 0.97101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.84177168D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65101 0.42263 -0.09034 0.01670 Iteration 1 RMS(Cart)= 0.00099501 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59903 0.00008 -0.00004 0.00014 0.00010 2.59913 R2 2.29824 -0.00001 -0.00000 -0.00000 -0.00000 2.29824 R3 2.86895 -0.00002 0.00001 -0.00006 -0.00004 2.86891 R4 2.69778 0.00015 -0.00012 0.00032 0.00020 2.69799 R5 1.90542 -0.00000 -0.00002 0.00001 -0.00000 1.90542 R6 2.65103 0.00015 -0.00001 0.00023 0.00022 2.65125 R7 2.63572 -0.00005 0.00004 -0.00008 -0.00004 2.63568 R8 2.64024 -0.00003 0.00002 -0.00004 -0.00002 2.64023 R9 2.84148 -0.00000 0.00001 -0.00002 -0.00000 2.84148 R10 2.62495 0.00001 -0.00001 0.00001 -0.00000 2.62495 R11 2.04913 -0.00000 -0.00000 -0.00000 -0.00000 2.04913 R12 2.62646 -0.00004 0.00000 -0.00006 -0.00006 2.62640 R13 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04735 R14 2.62238 0.00002 -0.00002 0.00003 0.00001 2.62239 R15 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R16 2.04924 0.00000 0.00000 0.00000 0.00000 2.04925 R17 2.06091 0.00001 -0.00000 0.00002 0.00002 2.06093 R18 2.06539 -0.00000 0.00001 -0.00001 0.00000 2.06539 R19 2.06333 -0.00003 -0.00001 -0.00006 -0.00007 2.06326 R20 2.06003 -0.00002 -0.00001 -0.00001 -0.00002 2.06001 R21 2.06284 0.00002 0.00001 0.00001 0.00002 2.06287 R22 2.06202 -0.00001 -0.00000 -0.00001 -0.00001 2.06201 A1 2.14862 0.00005 0.00003 0.00012 0.00015 2.14877 A2 2.00834 -0.00002 -0.00006 -0.00004 -0.00009 2.00825 A3 2.12610 -0.00003 -0.00002 -0.00009 -0.00011 2.12599 A4 2.18509 0.00002 0.00035 -0.00010 0.00025 2.18534 A5 2.03530 -0.00002 -0.00002 0.00002 -0.00000 2.03529 A6 2.02775 0.00001 -0.00002 0.00010 0.00008 2.02783 A7 2.11782 0.00014 0.00016 0.00028 0.00043 2.11825 A8 2.05888 -0.00011 -0.00015 -0.00018 -0.00033 2.05855 A9 2.10557 -0.00002 -0.00002 -0.00002 -0.00005 2.10552 A10 2.04996 -0.00001 -0.00004 0.00001 -0.00004 2.04993 A11 2.13326 0.00010 0.00012 0.00018 0.00030 2.13356 A12 2.09985 -0.00009 -0.00008 -0.00020 -0.00028 2.09957 A13 2.13039 0.00000 0.00007 -0.00004 0.00003 2.13042 A14 2.06819 0.00001 -0.00005 0.00005 0.00000 2.06820 A15 2.08448 -0.00001 -0.00002 -0.00002 -0.00004 2.08444 A16 2.08951 0.00001 -0.00004 0.00005 0.00001 2.08952 A17 2.09363 -0.00000 0.00001 -0.00001 0.00001 2.09363 A18 2.10003 -0.00001 0.00002 -0.00005 -0.00002 2.10000 A19 2.08267 0.00001 -0.00001 0.00002 0.00001 2.08268 A20 2.10564 -0.00001 0.00002 -0.00003 -0.00001 2.10563 A21 2.09480 -0.00000 -0.00000 0.00001 0.00000 2.09480 A22 2.10795 0.00001 0.00004 -0.00000 0.00004 2.10799 A23 2.07775 0.00000 -0.00002 0.00003 0.00001 2.07776 A24 2.09738 -0.00001 -0.00003 -0.00003 -0.00005 2.09733 A25 1.93030 0.00001 -0.00007 0.00007 -0.00000 1.93030 A26 1.93993 0.00002 -0.00003 0.00011 0.00008 1.94001 A27 1.93462 -0.00004 0.00012 -0.00025 -0.00013 1.93449 A28 1.88947 -0.00001 -0.00003 -0.00002 -0.00005 1.88942 A29 1.90022 0.00000 0.00004 -0.00004 -0.00000 1.90022 A30 1.86741 0.00002 -0.00002 0.00013 0.00011 1.86752 A31 1.89465 -0.00006 -0.00005 -0.00012 -0.00017 1.89447 A32 1.89484 0.00008 0.00006 0.00016 0.00021 1.89505 A33 1.98817 -0.00002 0.00001 -0.00007 -0.00006 1.98811 A34 1.87676 -0.00000 -0.00000 -0.00001 -0.00001 1.87675 A35 1.90927 0.00003 0.00002 0.00001 0.00003 1.90929 A36 1.89705 -0.00002 -0.00003 0.00004 0.00001 1.89705 D1 0.10180 0.00004 0.00053 -0.00042 0.00011 0.10191 D2 2.95021 0.00006 0.00178 -0.00034 0.00144 2.95165 D3 -3.05699 -0.00010 -0.00204 -0.00103 -0.00307 -3.06006 D4 -0.20858 -0.00007 -0.00080 -0.00094 -0.00174 -0.21032 D5 2.26641 0.00005 0.00120 -0.00021 0.00099 2.26739 D6 -1.98155 0.00005 0.00120 -0.00020 0.00100 -1.98056 D7 0.13466 0.00007 0.00121 -0.00009 0.00112 0.13578 D8 -0.89214 -0.00008 -0.00134 -0.00081 -0.00214 -0.89429 D9 1.14308 -0.00008 -0.00134 -0.00080 -0.00213 1.14095 D10 -3.02389 -0.00006 -0.00133 -0.00068 -0.00201 -3.02590 D11 -1.12493 0.00003 0.00149 0.00057 0.00206 -1.12287 D12 2.06244 -0.00000 0.00192 -0.00121 0.00071 2.06315 D13 2.30872 0.00001 0.00025 0.00049 0.00075 2.30947 D14 -0.78710 -0.00003 0.00068 -0.00128 -0.00060 -0.78770 D15 -3.11884 -0.00002 0.00009 -0.00099 -0.00090 -3.11974 D16 0.00679 -0.00005 -0.00007 -0.00211 -0.00219 0.00460 D17 -0.02424 0.00001 -0.00036 0.00083 0.00047 -0.02377 D18 3.10139 -0.00002 -0.00051 -0.00029 -0.00081 3.10058 D19 3.10516 0.00003 -0.00017 0.00126 0.00109 3.10625 D20 -0.05159 0.00003 -0.00017 0.00109 0.00092 -0.05066 D21 0.00900 -0.00000 0.00025 -0.00051 -0.00026 0.00874 D22 3.13545 -0.00001 0.00025 -0.00068 -0.00043 3.13502 D23 0.02033 -0.00001 0.00018 -0.00062 -0.00044 0.01989 D24 -3.13815 -0.00001 0.00015 -0.00073 -0.00058 -3.13874 D25 -3.10562 0.00002 0.00033 0.00048 0.00081 -3.10480 D26 0.01909 0.00001 0.00030 0.00036 0.00067 0.01975 D27 -2.87311 0.00000 0.00065 -0.00035 0.00030 -2.87282 D28 -0.77377 0.00000 0.00054 -0.00026 0.00028 -0.77349 D29 1.30071 0.00002 0.00057 -0.00019 0.00038 1.30109 D30 0.25207 -0.00003 0.00049 -0.00151 -0.00102 0.25105 D31 2.35141 -0.00002 0.00038 -0.00141 -0.00103 2.35038 D32 -1.85730 -0.00001 0.00041 -0.00134 -0.00093 -1.85823 D33 -0.00078 0.00000 0.00011 0.00007 0.00018 -0.00060 D34 3.13383 -0.00000 -0.00001 -0.00000 -0.00001 3.13382 D35 -3.12533 0.00001 0.00014 0.00019 0.00033 -3.12500 D36 0.00928 0.00000 0.00003 0.00011 0.00014 0.00942 D37 -0.01523 -0.00000 -0.00022 0.00027 0.00005 -0.01518 D38 3.13899 0.00000 -0.00015 0.00028 0.00013 3.13911 D39 3.13337 0.00001 -0.00011 0.00035 0.00024 3.13361 D40 0.00440 0.00001 -0.00004 0.00036 0.00032 0.00472 D41 0.01118 -0.00000 0.00005 -0.00006 -0.00001 0.01117 D42 -3.11509 0.00001 0.00004 0.00012 0.00016 -3.11493 D43 3.14023 -0.00001 -0.00002 -0.00006 -0.00009 3.14015 D44 0.01396 0.00000 -0.00003 0.00011 0.00008 0.01404 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.003586 0.001800 NO RMS Displacement 0.000995 0.001200 YES Predicted change in Energy=-9.198455D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000051 0.005034 0.001488 2 7 0 -0.002048 -0.011600 1.376785 3 6 0 1.163123 -0.004267 2.201822 4 6 0 2.074856 -1.070520 2.187414 5 6 0 3.173188 -0.990484 3.047231 6 6 0 3.359326 0.083977 3.907686 7 6 0 2.433708 1.120575 3.925858 8 6 0 1.343983 1.073918 3.067917 9 1 0 0.626798 1.887172 3.053158 10 1 0 2.562922 1.964492 4.592469 11 1 0 4.219954 0.107590 4.565369 12 1 0 3.890031 -1.804089 3.047993 13 6 0 1.887472 -2.274421 1.306246 14 1 0 2.533135 -3.091388 1.630412 15 1 0 0.852579 -2.624968 1.332186 16 1 0 2.117137 -2.034064 0.266259 17 8 0 1.015691 -0.075522 -0.662489 18 6 0 -1.371262 0.104476 -0.642488 19 1 0 -1.350426 0.906635 -1.380354 20 1 0 -1.573854 -0.826763 -1.174831 21 1 0 -2.180775 0.285244 0.066494 22 1 0 -0.869808 0.229474 1.830165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375400 0.000000 3 C 2.488882 1.427712 0.000000 4 C 3.200052 2.468190 1.402983 0.000000 5 C 4.509662 3.718969 2.393262 1.397148 0.000000 6 C 5.152672 4.208733 2.782277 2.437634 1.389063 7 C 4.750610 3.703039 2.419082 2.819904 2.403203 8 C 3.514531 2.418692 1.394744 2.430653 2.758292 9 H 3.639791 2.609791 2.142419 3.405044 3.842531 10 H 5.611187 4.563401 3.398624 3.903050 3.389996 11 H 6.216749 5.292124 3.865628 3.412339 2.146213 12 H 5.261830 4.599373 3.375114 2.138593 1.084351 13 C 3.234355 2.948834 2.545651 1.503645 2.516463 14 H 4.319520 3.997071 3.425458 2.145735 2.613588 15 H 3.068330 2.749922 2.778628 2.154457 3.316344 16 H 2.951357 3.132822 2.962536 2.149660 3.152476 17 O 1.216177 2.280026 2.868988 3.199031 4.387935 18 C 1.518161 2.442475 3.811172 4.611365 5.955249 19 H 2.132108 3.203607 4.469861 5.326412 6.607999 20 H 2.133651 3.105770 4.423723 4.967614 6.355078 21 H 2.199614 2.559655 3.978077 4.944370 6.259169 22 H 2.037379 1.008305 2.079801 3.238620 4.394925 6 7 8 9 10 6 C 0.000000 7 C 1.389832 0.000000 8 C 2.397249 1.387711 0.000000 9 H 3.383554 2.148069 1.084414 0.000000 10 H 2.153955 1.083173 2.145506 2.474678 0.000000 11 H 1.083413 2.150764 3.383395 4.285377 2.488890 12 H 2.141381 3.383073 3.842614 4.926878 4.283553 13 C 3.807346 4.322816 3.822334 4.686135 5.405911 14 H 3.993935 4.797873 4.564020 5.517643 5.859744 15 H 4.500596 4.822467 4.115336 4.834473 5.883694 16 H 4.391938 4.841965 4.255185 5.036269 5.907898 17 O 5.138537 4.949177 3.917259 4.220124 5.845525 18 C 6.563761 6.031586 4.698880 4.563776 6.807513 19 H 7.128948 6.520838 5.203358 4.952464 7.218585 20 H 7.141267 6.772718 5.488831 5.484907 7.626649 21 H 6.744478 6.073379 4.696218 4.401001 6.768086 22 H 4.714111 4.012382 2.673197 2.546273 4.735425 11 12 13 14 15 11 H 0.000000 12 H 2.462884 0.000000 13 C 4.662224 2.695392 0.000000 14 H 4.657552 2.346879 1.090596 0.000000 15 H 5.409210 3.583845 1.092959 1.769394 0.000000 16 H 5.243173 3.306673 1.091829 1.775360 1.756267 17 O 6.134438 5.001745 3.077511 4.081113 3.241143 18 C 7.640908 6.703989 4.480631 5.533890 4.036666 19 H 8.186527 7.377037 5.274554 6.334899 4.968232 20 H 8.209209 6.974342 4.498025 5.464913 3.925080 21 H 7.825648 7.078795 4.963819 6.005700 4.390051 22 H 5.779435 5.317382 3.761193 4.758996 3.370821 16 17 18 19 20 16 H 0.000000 17 O 2.431387 0.000000 18 C 4.191431 2.393813 0.000000 19 H 4.835601 2.660540 1.090110 0.000000 20 H 4.142189 2.744558 1.091622 1.759781 0.000000 21 H 4.887857 3.298327 1.091166 1.780162 1.773640 22 H 4.060941 3.140296 2.526083 3.316169 3.262104 21 22 21 H 0.000000 22 H 2.198245 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 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 -2.127592 -0.160927 0.240970 2 7 0 -1.084770 -0.587026 -0.548135 3 6 0 0.299679 -0.394082 -0.257556 4 6 0 0.862265 0.889985 -0.202510 5 6 0 2.230981 0.982714 0.062139 6 6 0 3.025048 -0.142619 0.242642 7 6 0 2.455751 -1.407896 0.161360 8 6 0 1.094663 -1.526518 -0.081769 9 1 0 0.631846 -2.506330 -0.123268 10 1 0 3.061390 -2.295572 0.297361 11 1 0 4.084643 -0.031193 0.439182 12 1 0 2.682942 1.967166 0.111169 13 6 0 0.049300 2.132787 -0.438049 14 1 0 0.700506 2.988472 -0.620079 15 1 0 -0.610427 2.014826 -1.301417 16 1 0 -0.586742 2.349721 0.422462 17 8 0 -1.972706 0.524207 1.233787 18 6 0 -3.506593 -0.585464 -0.231191 19 1 0 -4.038781 -1.031342 0.609231 20 1 0 -4.059579 0.305251 -0.535285 21 1 0 -3.491356 -1.289242 -1.064922 22 1 0 -1.300423 -1.284120 -1.244003 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2741608 0.7547565 0.6231357 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 587.0587289757 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 363 RedAO= T EigKep= 1.95D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.82D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385234/Gau-301950.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000086 0.000005 -0.000056 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726796980 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0042 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 0.000021798 -0.000019434 -0.000036523 2 7 -0.000063314 0.000031574 0.000007250 3 6 0.000053741 0.000023408 0.000051195 4 6 0.000027013 -0.000001365 -0.000015943 5 6 -0.000024154 -0.000023339 -0.000007764 6 6 -0.000009268 0.000035315 -0.000005004 7 6 0.000022730 -0.000021707 0.000026693 8 6 -0.000023684 -0.000020310 -0.000037949 9 1 0.000001001 -0.000001619 0.000006154 10 1 0.000004579 0.000001920 -0.000003273 11 1 -0.000000130 0.000000474 0.000003929 12 1 -0.000001292 0.000003465 0.000000862 13 6 -0.000014242 -0.000011460 -0.000001833 14 1 0.000004019 0.000002183 -0.000007249 15 1 0.000001788 -0.000008058 0.000011947 16 1 0.000004718 0.000004316 0.000005290 17 8 -0.000013687 0.000005761 0.000000161 18 6 0.000002944 -0.000009094 0.000006771 19 1 0.000000344 0.000004145 -0.000000620 20 1 0.000001599 0.000004830 -0.000001702 21 1 0.000001445 -0.000000990 0.000001099 22 1 0.000002051 -0.000000017 -0.000003494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063314 RMS 0.000018328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053935 RMS 0.000009261 Search for a local minimum. Step number 5 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.56D-07 DEPred=-9.20D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 7.18D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 0 Eigenvalues --- 0.00502 0.00570 0.00973 0.01635 0.01692 Eigenvalues --- 0.02050 0.02102 0.02175 0.02189 0.02209 Eigenvalues --- 0.02226 0.02238 0.02316 0.02864 0.04280 Eigenvalues --- 0.06880 0.07186 0.07261 0.07567 0.15689 Eigenvalues --- 0.15854 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16019 0.16511 Eigenvalues --- 0.21950 0.22118 0.22509 0.24525 0.24984 Eigenvalues --- 0.24991 0.25043 0.30468 0.31919 0.32063 Eigenvalues --- 0.34470 0.34646 0.34679 0.34726 0.34819 Eigenvalues --- 0.34976 0.35466 0.35476 0.35585 0.35614 Eigenvalues --- 0.40620 0.42427 0.44350 0.46268 0.46483 Eigenvalues --- 0.47005 0.47362 0.47774 0.50397 0.97104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-8.79092553D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26772 -0.16296 -0.10194 -0.02864 0.02581 Iteration 1 RMS(Cart)= 0.00040551 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59913 0.00003 0.00004 0.00003 0.00007 2.59920 R2 2.29824 -0.00001 -0.00000 -0.00001 -0.00001 2.29823 R3 2.86891 -0.00001 -0.00002 -0.00002 -0.00003 2.86888 R4 2.69799 0.00005 0.00009 0.00006 0.00015 2.69814 R5 1.90542 -0.00000 0.00000 -0.00001 -0.00001 1.90541 R6 2.65125 0.00002 0.00005 -0.00001 0.00004 2.65130 R7 2.63568 -0.00003 -0.00003 -0.00004 -0.00007 2.63562 R8 2.64023 -0.00002 -0.00001 -0.00003 -0.00004 2.64019 R9 2.84148 0.00001 -0.00000 0.00003 0.00002 2.84150 R10 2.62495 0.00002 0.00000 0.00004 0.00004 2.62499 R11 2.04913 -0.00000 0.00000 -0.00001 -0.00001 2.04911 R12 2.62640 -0.00003 -0.00001 -0.00005 -0.00007 2.62634 R13 2.04735 0.00000 0.00000 0.00001 0.00001 2.04736 R14 2.62239 0.00002 0.00001 0.00003 0.00005 2.62244 R15 2.04690 0.00000 -0.00000 0.00000 0.00000 2.04690 R16 2.04925 -0.00000 -0.00000 -0.00001 -0.00001 2.04924 R17 2.06093 -0.00000 0.00001 -0.00001 -0.00000 2.06092 R18 2.06539 0.00000 -0.00000 0.00001 0.00000 2.06540 R19 2.06326 -0.00000 -0.00001 0.00000 -0.00001 2.06325 R20 2.06001 0.00000 -0.00000 0.00001 0.00001 2.06002 R21 2.06287 -0.00000 0.00000 -0.00001 -0.00001 2.06286 R22 2.06201 -0.00000 -0.00000 0.00000 -0.00000 2.06200 A1 2.14877 0.00001 0.00001 0.00005 0.00006 2.14883 A2 2.00825 -0.00001 0.00000 -0.00005 -0.00005 2.00820 A3 2.12599 -0.00000 -0.00002 0.00000 -0.00002 2.12597 A4 2.18534 -0.00001 -0.00007 0.00002 -0.00005 2.18529 A5 2.03529 0.00000 0.00004 0.00001 0.00005 2.03534 A6 2.02783 0.00001 0.00005 0.00003 0.00008 2.02791 A7 2.11825 0.00000 0.00003 -0.00003 0.00000 2.11825 A8 2.05855 -0.00001 -0.00001 -0.00003 -0.00003 2.05851 A9 2.10552 0.00001 0.00000 0.00003 0.00003 2.10556 A10 2.04993 -0.00001 0.00001 -0.00005 -0.00004 2.04989 A11 2.13356 0.00001 0.00002 0.00004 0.00006 2.13362 A12 2.09957 -0.00000 -0.00003 0.00001 -0.00002 2.09955 A13 2.13042 0.00000 -0.00002 0.00003 0.00001 2.13043 A14 2.06820 0.00000 0.00002 -0.00001 0.00001 2.06820 A15 2.08444 -0.00000 -0.00000 -0.00002 -0.00002 2.08443 A16 2.08952 0.00000 0.00002 -0.00000 0.00002 2.08954 A17 2.09363 0.00000 -0.00000 0.00001 0.00001 2.09364 A18 2.10000 -0.00000 -0.00001 -0.00001 -0.00003 2.09998 A19 2.08268 -0.00000 0.00001 -0.00003 -0.00002 2.08266 A20 2.10563 -0.00000 -0.00001 0.00001 -0.00000 2.10563 A21 2.09480 0.00000 0.00000 0.00002 0.00002 2.09482 A22 2.10799 -0.00000 -0.00001 0.00001 -0.00000 2.10799 A23 2.07776 0.00000 0.00001 0.00002 0.00003 2.07779 A24 2.09733 -0.00000 -0.00000 -0.00003 -0.00003 2.09731 A25 1.93030 0.00000 0.00003 -0.00003 -0.00000 1.93029 A26 1.94001 0.00000 0.00003 0.00000 0.00003 1.94005 A27 1.93449 -0.00001 -0.00007 0.00001 -0.00007 1.93442 A28 1.88942 -0.00000 -0.00000 -0.00002 -0.00002 1.88940 A29 1.90022 -0.00000 -0.00002 -0.00004 -0.00006 1.90017 A30 1.86752 0.00001 0.00004 0.00009 0.00012 1.86764 A31 1.89447 -0.00000 -0.00003 0.00001 -0.00002 1.89445 A32 1.89505 0.00000 0.00004 -0.00002 0.00002 1.89508 A33 1.98811 -0.00000 -0.00002 0.00000 -0.00002 1.98810 A34 1.87675 -0.00000 -0.00000 -0.00001 -0.00001 1.87674 A35 1.90929 0.00000 0.00000 -0.00000 0.00000 1.90930 A36 1.89705 0.00000 0.00001 0.00001 0.00002 1.89707 D1 0.10191 -0.00001 -0.00006 -0.00038 -0.00045 0.10146 D2 2.95165 -0.00000 0.00007 -0.00013 -0.00007 2.95158 D3 -3.06006 -0.00001 -0.00027 -0.00010 -0.00036 -3.06043 D4 -0.21032 0.00000 -0.00013 0.00015 0.00002 -0.21030 D5 2.26739 -0.00000 -0.00004 -0.00054 -0.00058 2.26681 D6 -1.98056 -0.00000 -0.00004 -0.00055 -0.00059 -1.98115 D7 0.13578 -0.00000 -0.00001 -0.00055 -0.00056 0.13522 D8 -0.89429 -0.00000 -0.00024 -0.00026 -0.00050 -0.89478 D9 1.14095 -0.00000 -0.00023 -0.00027 -0.00050 1.14045 D10 -3.02590 0.00000 -0.00020 -0.00027 -0.00047 -3.02637 D11 -1.12287 0.00001 0.00056 -0.00009 0.00047 -1.12240 D12 2.06315 0.00001 -0.00007 0.00050 0.00042 2.06357 D13 2.30947 0.00000 0.00043 -0.00034 0.00009 2.30956 D14 -0.78770 -0.00000 -0.00020 0.00025 0.00005 -0.78766 D15 -3.11974 -0.00000 -0.00033 0.00027 -0.00007 -3.11981 D16 0.00460 -0.00001 -0.00055 0.00020 -0.00034 0.00426 D17 -0.02377 -0.00000 0.00032 -0.00034 -0.00002 -0.02379 D18 3.10058 -0.00001 0.00010 -0.00040 -0.00030 3.10028 D19 3.10625 0.00000 0.00040 -0.00032 0.00008 3.10632 D20 -0.05066 0.00000 0.00037 -0.00021 0.00016 -0.05050 D21 0.00874 0.00000 -0.00023 0.00026 0.00003 0.00877 D22 3.13502 0.00000 -0.00026 0.00037 0.00011 3.13513 D23 0.01989 -0.00000 -0.00020 0.00008 -0.00012 0.01978 D24 -3.13874 -0.00000 -0.00020 0.00016 -0.00005 -3.13878 D25 -3.10480 0.00000 0.00001 0.00014 0.00015 -3.10465 D26 0.01975 0.00000 0.00001 0.00021 0.00022 0.01997 D27 -2.87282 -0.00001 -0.00021 -0.00066 -0.00087 -2.87368 D28 -0.77349 -0.00001 -0.00017 -0.00070 -0.00087 -0.77436 D29 1.30109 0.00000 -0.00016 -0.00059 -0.00075 1.30035 D30 0.25105 -0.00001 -0.00043 -0.00072 -0.00115 0.24990 D31 2.35038 -0.00001 -0.00039 -0.00077 -0.00115 2.34922 D32 -1.85823 -0.00000 -0.00037 -0.00065 -0.00103 -1.85925 D33 -0.00060 0.00000 -0.00001 0.00026 0.00025 -0.00035 D34 3.13382 0.00000 0.00001 0.00001 0.00002 3.13384 D35 -3.12500 0.00000 -0.00001 0.00019 0.00018 -3.12483 D36 0.00942 -0.00000 0.00001 -0.00007 -0.00006 0.00937 D37 -0.01518 -0.00000 0.00011 -0.00034 -0.00024 -0.01541 D38 3.13911 -0.00000 0.00011 -0.00013 -0.00002 3.13909 D39 3.13361 -0.00000 0.00009 -0.00009 -0.00000 3.13361 D40 0.00472 0.00000 0.00009 0.00012 0.00021 0.00493 D41 0.01117 0.00000 0.00002 0.00009 0.00010 0.01127 D42 -3.11493 0.00000 0.00004 -0.00002 0.00002 -3.11491 D43 3.14015 -0.00000 0.00001 -0.00012 -0.00011 3.14003 D44 0.01404 -0.00000 0.00003 -0.00023 -0.00020 0.01385 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002145 0.001800 NO RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-4.382706D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000037 0.005059 0.001414 2 7 0 -0.002078 -0.011253 1.376753 3 6 0 1.163132 -0.004106 2.201875 4 6 0 2.074825 -1.070423 2.187339 5 6 0 3.173142 -0.990483 3.047150 6 6 0 3.359394 0.083981 3.907612 7 6 0 2.433760 1.120514 3.926006 8 6 0 1.344006 1.073960 3.068057 9 1 0 0.626807 1.887200 3.053468 10 1 0 2.563066 1.964402 4.592638 11 1 0 4.220031 0.107524 4.565292 12 1 0 3.889945 -1.804115 3.047883 13 6 0 1.887255 -2.274423 1.306328 14 1 0 2.533616 -3.091064 1.629915 15 1 0 0.852570 -2.625520 1.333174 16 1 0 2.116002 -2.033910 0.266180 17 8 0 1.015799 -0.075523 -0.662516 18 6 0 -1.371136 0.104299 -0.642633 19 1 0 -1.350448 0.906689 -1.380261 20 1 0 -1.573439 -0.826825 -1.175278 21 1 0 -2.180742 0.284650 0.066346 22 1 0 -0.869864 0.229870 1.830047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375438 0.000000 3 C 2.488957 1.427793 0.000000 4 C 3.199949 2.468282 1.403006 0.000000 5 C 4.509569 3.719024 2.393234 1.397128 0.000000 6 C 5.152659 4.208777 2.782240 2.437643 1.389085 7 C 4.750756 3.703093 2.419069 2.819930 2.403203 8 C 3.514698 2.418706 1.394708 2.430666 2.758278 9 H 3.640100 2.609788 2.142403 3.405065 3.842515 10 H 5.611371 4.563451 3.398615 3.903076 3.389996 11 H 6.216738 5.292172 3.865595 3.412349 2.146241 12 H 5.261698 4.599442 3.375095 2.138575 1.084345 13 C 3.234259 2.948979 2.545722 1.503656 2.516440 14 H 4.319377 3.997383 3.425591 2.145740 2.613424 15 H 3.069259 2.750766 2.779012 2.154492 3.316039 16 H 2.950390 3.132216 2.962260 2.149617 3.152789 17 O 1.216169 2.280092 2.869067 3.198911 4.387812 18 C 1.518144 2.442457 3.811233 4.611221 5.955125 19 H 2.132081 3.203412 4.469825 5.326278 6.607881 20 H 2.133650 3.105994 4.423896 4.967531 6.354976 21 H 2.199588 2.559552 3.978110 4.944156 6.259012 22 H 2.037442 1.008300 2.079922 3.238767 4.395054 6 7 8 9 10 6 C 0.000000 7 C 1.389798 0.000000 8 C 2.397227 1.387735 0.000000 9 H 3.383518 2.148071 1.084411 0.000000 10 H 2.153923 1.083173 2.145540 2.474692 0.000000 11 H 1.083417 2.150720 3.383375 4.285337 2.488831 12 H 2.141384 3.383050 3.842593 4.926855 4.283526 13 C 3.807354 4.322845 3.822365 4.686185 5.405941 14 H 3.993835 4.797853 4.564082 5.517747 5.859721 15 H 4.500366 4.822418 4.115517 4.834772 5.883646 16 H 4.392211 4.842075 4.255038 5.036048 5.908012 17 O 5.138477 4.949308 3.917422 4.220442 5.845679 18 C 6.563769 6.031783 4.699092 4.564173 6.807789 19 H 7.128889 6.520922 5.203421 4.952665 7.218716 20 H 7.141301 6.772952 5.489113 5.485372 7.626957 21 H 6.744531 6.073655 4.696502 4.401522 6.768500 22 H 4.714253 4.012509 2.673271 2.546277 4.735559 11 12 13 14 15 11 H 0.000000 12 H 2.462894 0.000000 13 C 4.662227 2.695362 0.000000 14 H 4.657402 2.346593 1.090594 0.000000 15 H 5.408873 3.583376 1.092960 1.769379 0.000000 16 H 5.243571 3.307197 1.091824 1.775317 1.756343 17 O 6.134377 5.001580 3.077489 4.080747 3.242207 18 C 7.640919 6.703799 4.480388 5.533707 4.037400 19 H 8.186482 7.376899 5.274462 6.334757 4.969157 20 H 8.209229 6.974149 4.497812 5.464778 3.925960 21 H 7.825713 7.078541 4.963367 6.005445 4.390322 22 H 5.779582 5.317518 3.761312 4.759447 3.371486 16 17 18 19 20 16 H 0.000000 17 O 2.430679 0.000000 18 C 4.190228 2.393782 0.000000 19 H 4.834684 2.660644 1.090116 0.000000 20 H 4.140873 2.744364 1.091617 1.759776 0.000000 21 H 4.886478 3.298309 1.091165 1.780167 1.773647 22 H 4.060268 3.140360 2.526102 3.315890 3.262453 21 22 21 H 0.000000 22 H 2.198191 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 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 -2.127590 -0.160972 0.241021 2 7 0 -1.084775 -0.587352 -0.548008 3 6 0 0.299748 -0.394197 -0.257524 4 6 0 0.862147 0.889976 -0.202445 5 6 0 2.230839 0.982846 0.062170 6 6 0 3.025036 -0.142411 0.242745 7 6 0 2.455957 -1.407737 0.161276 8 6 0 1.094855 -1.526517 -0.081836 9 1 0 0.632203 -2.506398 -0.123464 10 1 0 3.061710 -2.295330 0.297309 11 1 0 4.084624 -0.030872 0.439275 12 1 0 2.682704 1.967335 0.111192 13 6 0 0.049124 2.132704 -0.438245 14 1 0 0.700313 2.988602 -0.619311 15 1 0 -0.609771 2.014985 -1.302283 16 1 0 -0.587658 2.349152 0.421835 17 8 0 -1.972701 0.524177 1.233820 18 6 0 -3.506598 -0.585357 -0.231202 19 1 0 -4.038688 -1.031601 0.609095 20 1 0 -4.059659 0.305446 -0.534880 21 1 0 -3.491385 -1.288805 -1.065210 22 1 0 -1.300467 -1.284475 -1.243828 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2741784 0.7547452 0.6231326 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 587.0561941294 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 363 RedAO= T EigKep= 1.95D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.81D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385234/Gau-301950.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000001 -0.000023 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) = -479.726797044 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0042 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 0.000002132 -0.000009569 -0.000003293 2 7 0.000002086 0.000009309 -0.000003028 3 6 0.000008512 0.000014470 0.000004425 4 6 0.000004257 -0.000008723 0.000004712 5 6 -0.000008802 -0.000005912 -0.000005840 6 6 -0.000005566 0.000007732 0.000009642 7 6 0.000014385 -0.000003066 0.000003540 8 6 -0.000013948 -0.000008423 -0.000012617 9 1 0.000000567 0.000000190 0.000001365 10 1 -0.000000373 0.000000223 -0.000000856 11 1 0.000000985 -0.000001254 -0.000000931 12 1 0.000001306 0.000000724 -0.000000182 13 6 0.000000731 0.000002135 -0.000007704 14 1 0.000002404 0.000002108 -0.000001527 15 1 -0.000001067 -0.000002691 0.000007096 16 1 -0.000002989 -0.000001032 0.000000598 17 8 -0.000004730 0.000000326 0.000005231 18 6 -0.000002282 -0.000000248 0.000003206 19 1 -0.000002670 0.000003094 -0.000000630 20 1 0.000002575 0.000002647 -0.000001366 21 1 -0.000000409 -0.000000617 -0.000000782 22 1 0.000002895 -0.000001420 -0.000001059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014470 RMS 0.000005329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010533 RMS 0.000002795 Search for a local minimum. Step number 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.37D-08 DEPred=-4.38D-08 R= 1.45D+00 Trust test= 1.45D+00 RLast= 2.99D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 0 0 Eigenvalues --- 0.00279 0.00557 0.00878 0.01639 0.01689 Eigenvalues --- 0.02052 0.02150 0.02188 0.02199 0.02222 Eigenvalues --- 0.02235 0.02337 0.02447 0.02903 0.04246 Eigenvalues --- 0.06887 0.07209 0.07287 0.07568 0.15707 Eigenvalues --- 0.15915 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16013 0.16214 0.16733 Eigenvalues --- 0.22007 0.22505 0.23370 0.24438 0.24986 Eigenvalues --- 0.25019 0.25346 0.30638 0.31949 0.32162 Eigenvalues --- 0.34471 0.34635 0.34679 0.34725 0.34803 Eigenvalues --- 0.35012 0.35468 0.35484 0.35587 0.35614 Eigenvalues --- 0.41496 0.42441 0.44601 0.45812 0.46329 Eigenvalues --- 0.47000 0.47114 0.47856 0.51841 0.97013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.96932308D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.26518 -1.19033 -0.01661 -0.01503 -0.02525 RFO-DIIS coefs: -0.01797 Iteration 1 RMS(Cart)= 0.00057449 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59920 -0.00000 0.00010 -0.00007 0.00003 2.59923 R2 2.29823 -0.00001 -0.00002 0.00000 -0.00002 2.29821 R3 2.86888 0.00000 -0.00004 0.00004 -0.00000 2.86887 R4 2.69814 0.00000 0.00023 -0.00014 0.00009 2.69823 R5 1.90541 -0.00000 -0.00001 -0.00001 -0.00001 1.90540 R6 2.65130 0.00000 0.00005 -0.00001 0.00004 2.65134 R7 2.63562 -0.00001 -0.00010 0.00003 -0.00007 2.63554 R8 2.64019 -0.00000 -0.00006 0.00002 -0.00004 2.64015 R9 2.84150 0.00000 0.00002 -0.00002 0.00001 2.84151 R10 2.62499 0.00001 0.00006 -0.00001 0.00004 2.62503 R11 2.04911 0.00000 -0.00001 0.00001 -0.00000 2.04911 R12 2.62634 -0.00001 -0.00008 0.00003 -0.00005 2.62629 R13 2.04736 0.00000 0.00001 -0.00001 0.00000 2.04737 R14 2.62244 0.00001 0.00007 -0.00001 0.00006 2.62249 R15 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R16 2.04924 -0.00000 -0.00001 0.00001 -0.00000 2.04924 R17 2.06092 -0.00000 -0.00001 0.00000 -0.00000 2.06092 R18 2.06540 0.00000 0.00000 0.00001 0.00001 2.06540 R19 2.06325 -0.00000 -0.00000 -0.00000 -0.00001 2.06324 R20 2.06002 0.00000 0.00001 0.00000 0.00001 2.06004 R21 2.06286 -0.00000 -0.00001 0.00000 -0.00001 2.06285 R22 2.06200 -0.00000 -0.00000 -0.00000 -0.00000 2.06200 A1 2.14883 -0.00000 0.00005 -0.00005 0.00000 2.14883 A2 2.00820 -0.00000 -0.00004 0.00003 -0.00001 2.00819 A3 2.12597 0.00000 -0.00001 0.00002 0.00001 2.12598 A4 2.18529 0.00001 -0.00021 0.00018 -0.00003 2.18526 A5 2.03534 -0.00000 0.00009 -0.00007 0.00002 2.03536 A6 2.02791 -0.00000 0.00013 -0.00010 0.00003 2.02794 A7 2.11825 0.00000 -0.00008 0.00006 -0.00002 2.11823 A8 2.05851 -0.00000 0.00003 -0.00005 -0.00002 2.05849 A9 2.10556 0.00000 0.00006 -0.00002 0.00004 2.10560 A10 2.04989 -0.00000 -0.00004 0.00001 -0.00003 2.04986 A11 2.13362 0.00000 0.00001 -0.00000 0.00001 2.13363 A12 2.09955 0.00000 0.00002 -0.00001 0.00001 2.09956 A13 2.13043 0.00000 -0.00001 0.00001 0.00000 2.13043 A14 2.06820 0.00000 0.00003 -0.00001 0.00002 2.06823 A15 2.08443 -0.00000 -0.00002 -0.00001 -0.00002 2.08440 A16 2.08954 -0.00000 0.00003 -0.00002 0.00001 2.08955 A17 2.09364 -0.00000 0.00001 -0.00002 -0.00001 2.09363 A18 2.09998 0.00000 -0.00004 0.00004 0.00000 2.09998 A19 2.08266 -0.00000 -0.00002 0.00001 -0.00001 2.08266 A20 2.10563 0.00000 -0.00001 0.00002 0.00001 2.10563 A21 2.09482 -0.00000 0.00003 -0.00003 -0.00000 2.09482 A22 2.10799 -0.00000 -0.00002 0.00001 -0.00002 2.10797 A23 2.07779 0.00000 0.00005 -0.00002 0.00003 2.07782 A24 2.09731 -0.00000 -0.00002 0.00001 -0.00002 2.09729 A25 1.93029 -0.00000 0.00002 -0.00004 -0.00002 1.93027 A26 1.94005 -0.00000 0.00005 -0.00007 -0.00002 1.94003 A27 1.93442 0.00000 -0.00013 0.00012 -0.00001 1.93441 A28 1.88940 0.00000 -0.00001 -0.00000 -0.00002 1.88938 A29 1.90017 -0.00000 -0.00009 0.00006 -0.00004 1.90013 A30 1.86764 0.00000 0.00016 -0.00006 0.00010 1.86774 A31 1.89445 0.00000 -0.00003 0.00004 0.00001 1.89446 A32 1.89508 -0.00000 0.00004 -0.00004 -0.00000 1.89508 A33 1.98810 0.00000 -0.00003 0.00003 0.00000 1.98810 A34 1.87674 -0.00000 -0.00001 -0.00001 -0.00002 1.87672 A35 1.90930 -0.00000 0.00000 -0.00002 -0.00002 1.90928 A36 1.89707 0.00000 0.00003 -0.00001 0.00002 1.89709 D1 0.10146 -0.00000 -0.00016 0.00003 -0.00014 0.10133 D2 2.95158 -0.00000 -0.00012 0.00007 -0.00005 2.95153 D3 -3.06043 0.00000 -0.00015 0.00009 -0.00006 -3.06049 D4 -0.21030 0.00000 -0.00012 0.00013 0.00002 -0.21029 D5 2.26681 -0.00000 -0.00072 -0.00020 -0.00092 2.26589 D6 -1.98115 -0.00000 -0.00073 -0.00021 -0.00094 -1.98209 D7 0.13522 -0.00000 -0.00068 -0.00022 -0.00091 0.13431 D8 -0.89478 -0.00000 -0.00071 -0.00014 -0.00085 -0.89563 D9 1.14045 -0.00000 -0.00072 -0.00015 -0.00087 1.13958 D10 -3.02637 -0.00000 -0.00067 -0.00016 -0.00084 -3.02721 D11 -1.12240 -0.00000 0.00004 -0.00006 -0.00003 -1.12243 D12 2.06357 0.00000 -0.00010 0.00007 -0.00003 2.06354 D13 2.30956 -0.00000 0.00000 -0.00011 -0.00011 2.30945 D14 -0.78766 -0.00000 -0.00013 0.00002 -0.00011 -0.78777 D15 -3.11981 0.00000 -0.00006 0.00006 -0.00000 -3.11982 D16 0.00426 0.00000 -0.00027 0.00015 -0.00012 0.00414 D17 -0.02379 -0.00000 0.00008 -0.00007 0.00000 -0.02378 D18 3.10028 -0.00000 -0.00013 0.00002 -0.00011 3.10017 D19 3.10632 -0.00000 0.00009 -0.00006 0.00003 3.10635 D20 -0.05050 -0.00000 0.00021 -0.00015 0.00006 -0.05045 D21 0.00877 0.00000 -0.00004 0.00006 0.00002 0.00879 D22 3.13513 0.00000 0.00008 -0.00003 0.00005 3.13518 D23 0.01978 0.00000 -0.00020 0.00019 -0.00000 0.01977 D24 -3.13878 0.00000 -0.00008 0.00008 -0.00000 -3.13878 D25 -3.10465 0.00000 0.00001 0.00010 0.00011 -3.10455 D26 0.01997 0.00000 0.00012 -0.00001 0.00011 0.02009 D27 -2.87368 -0.00000 -0.00140 0.00002 -0.00138 -2.87506 D28 -0.77436 -0.00001 -0.00137 -0.00006 -0.00143 -0.77579 D29 1.30035 -0.00000 -0.00121 -0.00010 -0.00132 1.29903 D30 0.24990 -0.00000 -0.00161 0.00012 -0.00149 0.24840 D31 2.34922 -0.00001 -0.00158 0.00004 -0.00154 2.34768 D32 -1.85925 -0.00000 -0.00142 -0.00001 -0.00143 -1.86069 D33 -0.00035 -0.00000 0.00027 -0.00029 -0.00002 -0.00037 D34 3.13384 -0.00000 0.00002 -0.00002 0.00000 3.13384 D35 -3.12483 -0.00000 0.00016 -0.00018 -0.00002 -3.12485 D36 0.00937 0.00000 -0.00009 0.00009 -0.00000 0.00936 D37 -0.01541 0.00000 -0.00023 0.00027 0.00004 -0.01537 D38 3.13909 0.00000 0.00002 0.00004 0.00006 3.13916 D39 3.13361 -0.00000 0.00002 0.00000 0.00002 3.13363 D40 0.00493 -0.00000 0.00027 -0.00023 0.00005 0.00497 D41 0.01127 -0.00000 0.00012 -0.00016 -0.00004 0.01123 D42 -3.11491 -0.00000 -0.00001 -0.00007 -0.00007 -3.11499 D43 3.14003 -0.00000 -0.00013 0.00007 -0.00007 3.13997 D44 0.01385 -0.00000 -0.00026 0.00016 -0.00010 0.01375 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002843 0.001800 NO RMS Displacement 0.000574 0.001200 YES Predicted change in Energy=-2.481426D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000107 0.005118 0.001346 2 7 0 -0.002074 -0.011177 1.376702 3 6 0 1.163160 -0.004061 2.201875 4 6 0 2.074797 -1.070455 2.187373 5 6 0 3.173084 -0.990533 3.047190 6 6 0 3.359375 0.083976 3.907625 7 6 0 2.433829 1.120555 3.925950 8 6 0 1.344051 1.074009 3.067984 9 1 0 0.626876 1.887268 3.053397 10 1 0 2.563198 1.964491 4.592506 11 1 0 4.220006 0.107494 4.565317 12 1 0 3.889860 -1.804187 3.047987 13 6 0 1.887093 -2.274540 1.306499 14 1 0 2.534455 -3.090703 1.629287 15 1 0 0.852707 -2.626431 1.334590 16 1 0 2.114497 -2.033797 0.266115 17 8 0 1.015899 -0.075372 -0.662531 18 6 0 -1.371044 0.104312 -0.642753 19 1 0 -1.350627 0.907319 -1.379728 20 1 0 -1.572897 -0.826446 -1.176193 21 1 0 -2.180795 0.283756 0.066288 22 1 0 -0.869880 0.229908 1.829965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375455 0.000000 3 C 2.488997 1.427842 0.000000 4 C 3.199986 2.468329 1.403027 0.000000 5 C 4.509576 3.719045 2.393215 1.397107 0.000000 6 C 5.152661 4.208796 2.782210 2.437646 1.389108 7 C 4.750760 3.703121 2.419048 2.819943 2.403208 8 C 3.514681 2.418701 1.394669 2.430676 2.758284 9 H 3.640103 2.609785 2.142386 3.405084 3.842520 10 H 5.611358 4.563472 3.398591 3.903088 3.390005 11 H 6.216741 5.292193 3.865567 3.412346 2.146257 12 H 5.261728 4.599481 3.375092 2.138568 1.084343 13 C 3.234344 2.949015 2.545751 1.503660 2.516436 14 H 4.319400 3.997656 3.425735 2.145728 2.613237 15 H 3.070752 2.751722 2.779458 2.154485 3.315616 16 H 2.949225 3.131177 2.961763 2.149613 3.153314 17 O 1.216160 2.280101 2.869075 3.198969 4.387823 18 C 1.518142 2.442461 3.811279 4.611237 5.955121 19 H 2.132091 3.203145 4.469634 5.326286 6.607830 20 H 2.133644 3.106352 4.424214 4.967774 6.355173 21 H 2.199588 2.559491 3.978141 4.943981 6.258883 22 H 2.037463 1.008293 2.079978 3.238796 4.395073 6 7 8 9 10 6 C 0.000000 7 C 1.389772 0.000000 8 C 2.397226 1.387764 0.000000 9 H 3.383507 2.148087 1.084409 0.000000 10 H 2.153903 1.083172 2.145565 2.474704 0.000000 11 H 1.083419 2.150700 3.383382 4.285333 2.488813 12 H 2.141389 3.383039 3.842597 4.926858 4.283515 13 C 3.807370 4.322859 3.822369 4.686198 5.405955 14 H 3.993732 4.797861 4.564179 5.517893 5.859734 15 H 4.500022 4.822343 4.115741 4.835161 5.883567 16 H 4.392639 4.842138 4.254705 5.035545 5.908071 17 O 5.138442 4.949234 3.917333 4.220357 5.845561 18 C 6.563781 6.031820 4.699108 4.564224 6.807824 19 H 7.128682 6.520567 5.203001 4.952113 7.218256 20 H 7.141525 6.773221 5.489385 5.485680 7.627221 21 H 6.744573 6.073877 4.696724 4.401941 6.768824 22 H 4.714293 4.012592 2.673328 2.546352 4.735655 11 12 13 14 15 11 H 0.000000 12 H 2.462886 0.000000 13 C 4.662238 2.695382 0.000000 14 H 4.657233 2.346264 1.090592 0.000000 15 H 5.408386 3.582752 1.092965 1.769370 0.000000 16 H 5.244181 3.308088 1.091819 1.775289 1.756408 17 O 6.134340 5.001639 3.077726 4.080522 3.243922 18 C 7.640932 6.703808 4.480400 5.533824 4.038801 19 H 8.186283 7.376966 5.274740 6.334999 4.970875 20 H 8.209440 6.974337 4.498029 5.465154 3.927790 21 H 7.825764 7.078339 4.962934 6.005291 4.390890 22 H 5.779625 5.317541 3.761273 4.759855 3.372147 16 17 18 19 20 16 H 0.000000 17 O 2.429965 0.000000 18 C 4.188860 2.393779 0.000000 19 H 4.833844 2.660921 1.090124 0.000000 20 H 4.139423 2.744053 1.091611 1.759765 0.000000 21 H 4.884723 3.298334 1.091163 1.780162 1.773654 22 H 4.059125 3.140365 2.526119 3.315439 3.262990 21 22 21 H 0.000000 22 H 2.198171 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 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 -2.127603 -0.160979 0.241042 2 7 0 -1.084802 -0.587317 -0.548057 3 6 0 0.299769 -0.394186 -0.257546 4 6 0 0.862163 0.890009 -0.202393 5 6 0 2.230835 0.982840 0.062234 6 6 0 3.025025 -0.142458 0.242758 7 6 0 2.455945 -1.407752 0.161241 8 6 0 1.094821 -1.526506 -0.081920 9 1 0 0.632181 -2.506387 -0.123652 10 1 0 3.061674 -2.295359 0.297291 11 1 0 4.084615 -0.030935 0.439302 12 1 0 2.682736 1.967307 0.111321 13 6 0 0.049171 2.132747 -0.438271 14 1 0 0.700421 2.988904 -0.617874 15 1 0 -0.608580 2.015540 -1.303256 16 1 0 -0.588680 2.348440 0.421201 17 8 0 -1.972672 0.523965 1.233964 18 6 0 -3.506628 -0.585234 -0.231244 19 1 0 -4.038411 -1.032422 0.608755 20 1 0 -4.059981 0.305729 -0.533901 21 1 0 -3.491463 -1.287878 -1.065928 22 1 0 -1.300518 -1.284321 -1.243980 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2741295 0.7547353 0.6231343 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 587.0537160332 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 363 RedAO= T EigKep= 1.95D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.81D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385234/Gau-301950.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 0.000004 0.000004 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) = -479.726797078 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0042 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 -0.000011561 -0.000003561 0.000020704 2 7 0.000032256 -0.000001695 -0.000007927 3 6 -0.000018407 -0.000001207 -0.000025868 4 6 -0.000005898 -0.000003919 0.000009498 5 6 -0.000001189 0.000003172 0.000005192 6 6 0.000003479 -0.000004295 0.000003625 7 6 -0.000003172 0.000003115 -0.000004018 8 6 0.000004675 0.000004314 0.000010275 9 1 0.000001086 0.000001050 -0.000002130 10 1 -0.000002064 -0.000000572 0.000001032 11 1 0.000000600 -0.000001288 -0.000002363 12 1 0.000000860 -0.000000754 -0.000000959 13 6 0.000009654 0.000007135 -0.000006844 14 1 -0.000000567 0.000000794 0.000001016 15 1 -0.000004046 -0.000000814 0.000001475 16 1 -0.000006411 -0.000002366 -0.000000951 17 8 0.000004404 -0.000003507 -0.000003137 18 6 -0.000002642 0.000002931 0.000000549 19 1 -0.000002390 0.000002293 0.000000431 20 1 0.000003004 0.000001233 -0.000001173 21 1 -0.000000673 -0.000000223 -0.000000658 22 1 -0.000000998 -0.000001837 0.000002232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032256 RMS 0.000007249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023624 RMS 0.000004129 Search for a local minimum. Step number 7 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.41D-08 DEPred=-2.48D-08 R= 1.38D+00 Trust test= 1.38D+00 RLast= 4.15D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 0 0 Eigenvalues --- 0.00143 0.00571 0.00891 0.01639 0.01685 Eigenvalues --- 0.02053 0.02148 0.02189 0.02206 0.02217 Eigenvalues --- 0.02238 0.02317 0.02469 0.02964 0.04255 Eigenvalues --- 0.06882 0.07217 0.07391 0.07567 0.15717 Eigenvalues --- 0.15950 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16002 0.16006 0.16016 0.16235 0.16667 Eigenvalues --- 0.22007 0.22512 0.23729 0.24633 0.25002 Eigenvalues --- 0.25159 0.25552 0.30640 0.31959 0.32364 Eigenvalues --- 0.34465 0.34634 0.34679 0.34722 0.34798 Eigenvalues --- 0.35084 0.35469 0.35492 0.35593 0.35615 Eigenvalues --- 0.42425 0.43409 0.44427 0.46286 0.46957 Eigenvalues --- 0.47072 0.47750 0.47910 0.56479 0.97433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.82584700D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.94543 -0.94543 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00053764 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59923 -0.00002 0.00003 -0.00003 -0.00000 2.59923 R2 2.29821 0.00001 -0.00002 0.00001 -0.00000 2.29821 R3 2.86887 0.00000 -0.00000 0.00000 0.00000 2.86887 R4 2.69823 -0.00002 0.00009 -0.00007 0.00002 2.69825 R5 1.90540 0.00000 -0.00001 0.00001 -0.00000 1.90540 R6 2.65134 -0.00001 0.00004 -0.00002 0.00002 2.65135 R7 2.63554 0.00001 -0.00007 0.00004 -0.00003 2.63551 R8 2.64015 0.00000 -0.00004 0.00002 -0.00002 2.64013 R9 2.84151 -0.00000 0.00001 -0.00000 0.00000 2.84151 R10 2.62503 -0.00000 0.00004 -0.00002 0.00003 2.62506 R11 2.04911 0.00000 -0.00000 0.00000 -0.00000 2.04911 R12 2.62629 0.00000 -0.00005 0.00002 -0.00002 2.62626 R13 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R14 2.62249 -0.00000 0.00005 -0.00002 0.00003 2.62252 R15 2.04690 0.00000 -0.00000 0.00000 -0.00000 2.04690 R16 2.04924 0.00000 -0.00000 0.00000 -0.00000 2.04923 R17 2.06092 -0.00000 -0.00000 -0.00000 -0.00000 2.06092 R18 2.06540 0.00000 0.00001 0.00001 0.00002 2.06542 R19 2.06324 -0.00000 -0.00001 -0.00000 -0.00001 2.06323 R20 2.06004 0.00000 0.00001 -0.00000 0.00001 2.06005 R21 2.06285 -0.00000 -0.00001 0.00000 -0.00001 2.06284 R22 2.06200 -0.00000 -0.00000 0.00000 -0.00000 2.06200 A1 2.14883 -0.00000 0.00000 0.00001 0.00001 2.14884 A2 2.00819 0.00000 -0.00001 0.00001 -0.00000 2.00818 A3 2.12598 -0.00000 0.00001 -0.00001 -0.00001 2.12597 A4 2.18526 0.00002 -0.00003 0.00005 0.00003 2.18529 A5 2.03536 -0.00001 0.00002 -0.00002 -0.00001 2.03535 A6 2.02794 -0.00001 0.00003 -0.00005 -0.00002 2.02792 A7 2.11823 0.00000 -0.00002 -0.00000 -0.00002 2.11821 A8 2.05849 0.00000 -0.00002 0.00002 0.00000 2.05850 A9 2.10560 -0.00000 0.00004 -0.00002 0.00001 2.10561 A10 2.04986 0.00000 -0.00003 0.00002 -0.00001 2.04985 A11 2.13363 -0.00001 0.00001 -0.00004 -0.00003 2.13360 A12 2.09956 0.00001 0.00001 0.00002 0.00004 2.09960 A13 2.13043 0.00000 0.00000 0.00000 0.00000 2.13044 A14 2.06823 -0.00000 0.00002 -0.00001 0.00001 2.06824 A15 2.08440 -0.00000 -0.00002 0.00001 -0.00001 2.08439 A16 2.08955 -0.00000 0.00001 -0.00001 0.00000 2.08955 A17 2.09363 -0.00000 -0.00001 -0.00000 -0.00001 2.09362 A18 2.09998 0.00000 0.00000 0.00001 0.00001 2.09999 A19 2.08266 -0.00000 -0.00001 0.00000 -0.00000 2.08265 A20 2.10563 0.00000 0.00001 0.00001 0.00001 2.10565 A21 2.09482 -0.00000 -0.00000 -0.00001 -0.00001 2.09481 A22 2.10797 0.00000 -0.00002 0.00001 -0.00000 2.10797 A23 2.07782 -0.00000 0.00003 -0.00002 0.00001 2.07784 A24 2.09729 0.00000 -0.00001 0.00000 -0.00001 2.09728 A25 1.93027 -0.00000 -0.00002 0.00001 -0.00001 1.93026 A26 1.94003 -0.00000 -0.00002 -0.00002 -0.00004 1.93999 A27 1.93441 0.00001 -0.00001 0.00003 0.00002 1.93443 A28 1.88938 0.00000 -0.00002 -0.00000 -0.00002 1.88936 A29 1.90013 0.00000 -0.00003 0.00003 -0.00000 1.90013 A30 1.86774 -0.00000 0.00010 -0.00005 0.00004 1.86778 A31 1.89446 0.00000 0.00001 0.00000 0.00001 1.89447 A32 1.89508 -0.00000 -0.00000 -0.00002 -0.00002 1.89506 A33 1.98810 0.00000 0.00000 0.00001 0.00001 1.98811 A34 1.87672 -0.00000 -0.00002 0.00000 -0.00002 1.87671 A35 1.90928 -0.00000 -0.00001 -0.00000 -0.00002 1.90926 A36 1.89709 0.00000 0.00002 0.00001 0.00003 1.89712 D1 0.10133 0.00000 -0.00013 0.00017 0.00004 0.10136 D2 2.95153 0.00000 -0.00005 0.00009 0.00004 2.95157 D3 -3.06049 0.00000 -0.00006 0.00017 0.00011 -3.06038 D4 -0.21029 0.00000 0.00002 0.00010 0.00012 -0.21017 D5 2.26589 -0.00000 -0.00087 -0.00017 -0.00104 2.26485 D6 -1.98209 -0.00000 -0.00089 -0.00017 -0.00106 -1.98315 D7 0.13431 -0.00000 -0.00086 -0.00017 -0.00103 0.13329 D8 -0.89563 -0.00000 -0.00080 -0.00016 -0.00097 -0.89660 D9 1.13958 -0.00000 -0.00082 -0.00017 -0.00099 1.13859 D10 -3.02721 -0.00000 -0.00079 -0.00016 -0.00096 -3.02816 D11 -1.12243 -0.00000 -0.00002 -0.00019 -0.00022 -1.12264 D12 2.06354 0.00000 -0.00003 -0.00007 -0.00010 2.06343 D13 2.30945 -0.00000 -0.00010 -0.00013 -0.00022 2.30923 D14 -0.78777 0.00000 -0.00011 -0.00000 -0.00011 -0.78788 D15 -3.11982 0.00000 -0.00000 0.00012 0.00012 -3.11970 D16 0.00414 0.00000 -0.00011 0.00018 0.00007 0.00421 D17 -0.02378 -0.00000 0.00000 -0.00000 0.00000 -0.02378 D18 3.10017 0.00000 -0.00010 0.00006 -0.00005 3.10013 D19 3.10635 -0.00000 0.00003 -0.00014 -0.00012 3.10624 D20 -0.05045 -0.00000 0.00005 -0.00015 -0.00009 -0.05054 D21 0.00879 0.00000 0.00002 -0.00002 -0.00000 0.00879 D22 3.13518 0.00000 0.00005 -0.00003 0.00002 3.13520 D23 0.01977 0.00000 -0.00000 -0.00001 -0.00001 0.01976 D24 -3.13878 0.00000 -0.00000 0.00002 0.00002 -3.13876 D25 -3.10455 0.00000 0.00010 -0.00006 0.00004 -3.10451 D26 0.02009 0.00000 0.00010 -0.00004 0.00007 0.02015 D27 -2.87506 -0.00000 -0.00130 0.00008 -0.00122 -2.87628 D28 -0.77579 -0.00000 -0.00135 0.00007 -0.00127 -0.77706 D29 1.29903 -0.00000 -0.00124 0.00002 -0.00123 1.29781 D30 0.24840 0.00000 -0.00141 0.00014 -0.00127 0.24713 D31 2.34768 -0.00000 -0.00146 0.00014 -0.00132 2.34636 D32 -1.86069 -0.00000 -0.00135 0.00008 -0.00128 -1.86196 D33 -0.00037 -0.00000 -0.00002 0.00004 0.00002 -0.00035 D34 3.13384 0.00000 0.00000 0.00001 0.00001 3.13385 D35 -3.12485 -0.00000 -0.00002 0.00001 -0.00001 -3.12486 D36 0.00936 0.00000 -0.00000 -0.00001 -0.00002 0.00934 D37 -0.01537 0.00000 0.00004 -0.00006 -0.00002 -0.01539 D38 3.13916 -0.00000 0.00006 -0.00007 -0.00000 3.13915 D39 3.13363 -0.00000 0.00002 -0.00004 -0.00001 3.13362 D40 0.00497 -0.00000 0.00004 -0.00004 -0.00000 0.00497 D41 0.01123 0.00000 -0.00004 0.00005 0.00001 0.01124 D42 -3.11499 0.00000 -0.00007 0.00006 -0.00001 -3.11500 D43 3.13997 0.00000 -0.00006 0.00006 -0.00000 3.13996 D44 0.01375 0.00000 -0.00009 0.00007 -0.00003 0.01373 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002310 0.001800 NO RMS Displacement 0.000538 0.001200 YES Predicted change in Energy=-1.412927D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000143 0.005112 0.001248 2 7 0 -0.001994 -0.011207 1.376602 3 6 0 1.163252 -0.004032 2.201778 4 6 0 2.074811 -1.070504 2.187424 5 6 0 3.173024 -0.990597 3.047321 6 6 0 3.359331 0.083980 3.907690 7 6 0 2.433865 1.120615 3.925869 8 6 0 1.344143 1.074082 3.067806 9 1 0 0.627024 1.887387 3.053119 10 1 0 2.563234 1.964599 4.592365 11 1 0 4.219921 0.107479 4.565437 12 1 0 3.889758 -1.804285 3.048234 13 6 0 1.887017 -2.274650 1.306650 14 1 0 2.535189 -3.090428 1.628778 15 1 0 0.852869 -2.627189 1.335765 16 1 0 2.113275 -2.033723 0.266064 17 8 0 1.015908 -0.075337 -0.662673 18 6 0 -1.371027 0.104383 -0.642798 19 1 0 -1.350914 0.908106 -1.379011 20 1 0 -1.572471 -0.825937 -1.177146 21 1 0 -2.180875 0.282839 0.066379 22 1 0 -0.869805 0.229811 1.829889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375453 0.000000 3 C 2.489024 1.427853 0.000000 4 C 3.200088 2.468332 1.403036 0.000000 5 C 4.509675 3.719038 2.393207 1.397097 0.000000 6 C 5.152732 4.208797 2.782202 2.437650 1.389122 7 C 4.750789 3.703133 2.419045 2.819949 2.403210 8 C 3.514657 2.418700 1.394652 2.430679 2.758283 9 H 3.640035 2.609796 2.142379 3.405090 3.842518 10 H 5.611362 4.563479 3.398583 3.903095 3.390013 11 H 6.216817 5.292193 3.865558 3.412342 2.146261 12 H 5.261858 4.599480 3.375091 2.138565 1.084342 13 C 3.234453 2.948971 2.545741 1.503661 2.516454 14 H 4.319453 3.997810 3.425840 2.145722 2.613119 15 H 3.071984 2.752420 2.779797 2.154468 3.315264 16 H 2.948271 3.130212 2.961280 2.149626 3.153818 17 O 1.216159 2.280106 2.869125 3.199170 4.388041 18 C 1.518143 2.442456 3.811291 4.611325 5.955196 19 H 2.132104 3.202831 4.469348 5.326345 6.607836 20 H 2.133629 3.106737 4.424572 4.968180 6.355546 21 H 2.199594 2.559428 3.978116 4.943808 6.258745 22 H 2.037456 1.008293 2.079977 3.238737 4.394997 6 7 8 9 10 6 C 0.000000 7 C 1.389759 0.000000 8 C 2.397226 1.387780 0.000000 9 H 3.383500 2.148094 1.084408 0.000000 10 H 2.153898 1.083172 2.145573 2.474702 0.000000 11 H 1.083419 2.150694 3.383388 4.285334 2.488821 12 H 2.141393 3.383033 3.842596 4.926856 4.283514 13 C 3.807394 4.322867 3.822354 4.686181 5.405962 14 H 3.993684 4.797893 4.564267 5.518015 5.859772 15 H 4.499732 4.822264 4.115911 4.835464 5.883478 16 H 4.393035 4.842189 4.254383 5.035049 5.908123 17 O 5.138602 4.949305 3.917318 4.220265 5.845595 18 C 6.563813 6.031803 4.699048 4.564112 6.807771 19 H 7.128449 6.520081 5.202409 4.951263 7.217621 20 H 7.141861 6.773519 5.489657 5.485896 7.627478 21 H 6.744561 6.073990 4.696848 4.402214 6.769006 22 H 4.714246 4.012593 2.673349 2.546438 4.735665 11 12 13 14 15 11 H 0.000000 12 H 2.462875 0.000000 13 C 4.662260 2.695428 0.000000 14 H 4.657133 2.346034 1.090590 0.000000 15 H 5.407978 3.582236 1.092974 1.769363 0.000000 16 H 5.244740 3.308928 1.091814 1.775282 1.756441 17 O 6.134513 5.001911 3.077994 4.080409 3.245348 18 C 7.640969 6.703924 4.480513 5.534021 4.040038 19 H 8.186064 7.377141 5.275122 6.335366 4.972422 20 H 8.209770 6.974737 4.498452 5.465711 3.929568 21 H 7.825756 7.078145 4.962537 6.005104 4.391265 22 H 5.779575 5.317458 3.761140 4.760085 3.372568 16 17 18 19 20 16 H 0.000000 17 O 2.429412 0.000000 18 C 4.187826 2.393774 0.000000 19 H 4.833346 2.661230 1.090130 0.000000 20 H 4.138396 2.743682 1.091606 1.759757 0.000000 21 H 4.883242 3.298368 1.091161 1.780153 1.773667 22 H 4.058066 3.140366 2.526092 3.314904 3.263527 21 22 21 H 0.000000 22 H 2.198109 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 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 -2.127649 -0.160950 0.241022 2 7 0 -1.084807 -0.587161 -0.548088 3 6 0 0.299769 -0.394128 -0.257482 4 6 0 0.862236 0.890045 -0.202331 5 6 0 2.230914 0.982787 0.062241 6 6 0 3.025050 -0.142572 0.242726 7 6 0 2.455902 -1.407821 0.161202 8 6 0 1.094745 -1.526489 -0.081910 9 1 0 0.632058 -2.506345 -0.123658 10 1 0 3.061574 -2.295471 0.297215 11 1 0 4.084650 -0.031101 0.439243 12 1 0 2.682883 1.967221 0.111351 13 6 0 0.049277 2.132804 -0.438220 14 1 0 0.700572 2.989179 -0.616606 15 1 0 -0.607534 2.016037 -1.303991 16 1 0 -0.589488 2.347848 0.420729 17 8 0 -1.972788 0.523838 1.234061 18 6 0 -3.506638 -0.585223 -0.231354 19 1 0 -4.038052 -1.033491 0.608312 20 1 0 -4.060391 0.305858 -0.532911 21 1 0 -3.491438 -1.286996 -1.066768 22 1 0 -1.300500 -1.284029 -1.244153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2741008 0.7547150 0.6231239 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 587.0506735292 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 363 RedAO= T EigKep= 1.95D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.81D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385234/Gau-301950.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000042 0.000008 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.726797097 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0042 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 -0.000015704 0.000000067 0.000024870 2 7 0.000035423 -0.000000453 -0.000008817 3 6 -0.000024656 -0.000011537 -0.000027425 4 6 -0.000008392 0.000000147 0.000007831 5 6 0.000005858 0.000008179 0.000006692 6 6 0.000004694 -0.000012854 0.000001510 7 6 -0.000009938 0.000007456 -0.000009923 8 6 0.000011365 0.000008553 0.000018720 9 1 0.000000214 0.000001009 -0.000002932 10 1 -0.000001549 -0.000000767 0.000001193 11 1 0.000000262 -0.000000818 -0.000001861 12 1 0.000000192 -0.000001341 -0.000001294 13 6 0.000009825 0.000005869 -0.000002402 14 1 -0.000001862 -0.000000160 0.000001706 15 1 -0.000003519 0.000000460 -0.000001829 16 1 -0.000005364 -0.000001826 -0.000001436 17 8 0.000007760 -0.000004898 -0.000004508 18 6 -0.000002893 0.000001428 -0.000001000 19 1 -0.000001540 0.000001983 0.000000890 20 1 0.000002353 0.000001357 -0.000001259 21 1 -0.000000857 -0.000000011 -0.000000688 22 1 -0.000001672 -0.000001842 0.000001963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035423 RMS 0.000008980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025079 RMS 0.000004544 Search for a local minimum. Step number 8 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.89D-08 DEPred=-1.41D-08 R= 1.34D+00 Trust test= 1.34D+00 RLast= 3.99D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 0 0 Eigenvalues --- 0.00095 0.00620 0.00908 0.01638 0.01686 Eigenvalues --- 0.02055 0.02124 0.02188 0.02191 0.02221 Eigenvalues --- 0.02236 0.02255 0.02425 0.03005 0.04296 Eigenvalues --- 0.06881 0.07211 0.07393 0.07566 0.15717 Eigenvalues --- 0.15981 0.15992 0.15999 0.15999 0.16000 Eigenvalues --- 0.16006 0.16012 0.16044 0.16126 0.16512 Eigenvalues --- 0.22007 0.22518 0.22700 0.24681 0.24994 Eigenvalues --- 0.25136 0.25615 0.30617 0.31942 0.32320 Eigenvalues --- 0.34440 0.34634 0.34680 0.34718 0.34797 Eigenvalues --- 0.35066 0.35471 0.35494 0.35592 0.35615 Eigenvalues --- 0.42383 0.42762 0.44441 0.46293 0.46930 Eigenvalues --- 0.47057 0.47817 0.48682 0.54362 0.97779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.69977410D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.78993 -0.78993 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00042496 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59923 -0.00002 -0.00000 -0.00003 -0.00003 2.59920 R2 2.29821 0.00001 -0.00000 0.00001 0.00001 2.29821 R3 2.86887 0.00000 0.00000 0.00001 0.00001 2.86888 R4 2.69825 -0.00003 0.00002 -0.00004 -0.00003 2.69822 R5 1.90540 0.00000 -0.00000 0.00000 0.00000 1.90540 R6 2.65135 -0.00001 0.00001 -0.00001 0.00000 2.65135 R7 2.63551 0.00001 -0.00002 0.00003 0.00000 2.63552 R8 2.64013 0.00001 -0.00002 0.00001 -0.00000 2.64013 R9 2.84151 -0.00000 0.00000 -0.00000 -0.00000 2.84151 R10 2.62506 -0.00001 0.00002 -0.00002 0.00000 2.62506 R11 2.04911 0.00000 -0.00000 0.00000 0.00000 2.04911 R12 2.62626 0.00001 -0.00002 0.00002 -0.00000 2.62626 R13 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 R14 2.62252 -0.00001 0.00002 -0.00002 0.00000 2.62253 R15 2.04690 0.00000 -0.00000 0.00000 -0.00000 2.04690 R16 2.04923 0.00000 -0.00000 0.00000 0.00000 2.04924 R17 2.06092 -0.00000 -0.00000 -0.00000 -0.00000 2.06091 R18 2.06542 0.00000 0.00001 0.00000 0.00002 2.06544 R19 2.06323 -0.00000 -0.00001 0.00000 -0.00001 2.06322 R20 2.06005 0.00000 0.00001 0.00000 0.00001 2.06006 R21 2.06284 -0.00000 -0.00001 -0.00000 -0.00001 2.06283 R22 2.06200 0.00000 -0.00000 0.00000 -0.00000 2.06199 A1 2.14884 -0.00000 0.00001 -0.00001 0.00000 2.14885 A2 2.00818 0.00000 -0.00000 0.00002 0.00001 2.00820 A3 2.12597 -0.00000 -0.00000 -0.00001 -0.00001 2.12596 A4 2.18529 0.00001 0.00002 0.00005 0.00007 2.18536 A5 2.03535 -0.00001 -0.00001 -0.00002 -0.00002 2.03533 A6 2.02792 -0.00001 -0.00001 -0.00002 -0.00004 2.02789 A7 2.11821 0.00000 -0.00002 0.00002 0.00000 2.11821 A8 2.05850 0.00000 0.00000 -0.00001 -0.00000 2.05850 A9 2.10561 -0.00000 0.00001 -0.00002 -0.00001 2.10560 A10 2.04985 0.00000 -0.00001 0.00001 0.00000 2.04985 A11 2.13360 -0.00001 -0.00002 -0.00001 -0.00003 2.13357 A12 2.09960 0.00000 0.00003 -0.00000 0.00003 2.09963 A13 2.13044 0.00000 0.00000 0.00000 0.00000 2.13044 A14 2.06824 -0.00000 0.00001 -0.00001 -0.00000 2.06824 A15 2.08439 0.00000 -0.00001 0.00001 -0.00000 2.08439 A16 2.08955 -0.00000 0.00000 -0.00001 -0.00000 2.08955 A17 2.09362 -0.00000 -0.00001 0.00000 -0.00001 2.09361 A18 2.09999 0.00000 0.00001 0.00000 0.00001 2.10000 A19 2.08265 0.00000 -0.00000 0.00000 0.00000 2.08265 A20 2.10565 0.00000 0.00001 0.00000 0.00001 2.10565 A21 2.09481 -0.00000 -0.00001 -0.00000 -0.00001 2.09480 A22 2.10797 0.00000 -0.00000 0.00001 0.00000 2.10797 A23 2.07784 -0.00000 0.00001 -0.00002 -0.00000 2.07783 A24 2.09728 0.00000 -0.00001 0.00001 -0.00000 2.09728 A25 1.93026 -0.00000 -0.00001 0.00000 -0.00000 1.93026 A26 1.93999 -0.00000 -0.00003 -0.00001 -0.00003 1.93996 A27 1.93443 0.00000 0.00002 0.00002 0.00003 1.93447 A28 1.88936 0.00000 -0.00002 -0.00000 -0.00002 1.88934 A29 1.90013 0.00000 -0.00000 0.00002 0.00002 1.90015 A30 1.86778 -0.00000 0.00003 -0.00003 0.00000 1.86778 A31 1.89447 0.00000 0.00001 -0.00000 0.00000 1.89447 A32 1.89506 -0.00000 -0.00001 -0.00001 -0.00002 1.89504 A33 1.98811 0.00000 0.00001 0.00001 0.00002 1.98813 A34 1.87671 0.00000 -0.00001 -0.00000 -0.00001 1.87669 A35 1.90926 -0.00000 -0.00002 -0.00001 -0.00002 1.90924 A36 1.89712 0.00000 0.00002 0.00001 0.00003 1.89715 D1 0.10136 0.00000 0.00003 0.00003 0.00006 0.10142 D2 2.95157 0.00000 0.00003 0.00008 0.00011 2.95168 D3 -3.06038 0.00000 0.00009 0.00005 0.00014 -3.06023 D4 -0.21017 0.00000 0.00009 0.00010 0.00019 -0.20997 D5 2.26485 -0.00000 -0.00082 -0.00022 -0.00105 2.26380 D6 -1.98315 -0.00000 -0.00084 -0.00023 -0.00107 -1.98422 D7 0.13329 -0.00000 -0.00081 -0.00022 -0.00103 0.13225 D8 -0.89660 -0.00000 -0.00076 -0.00020 -0.00096 -0.89756 D9 1.13859 -0.00000 -0.00078 -0.00021 -0.00099 1.13760 D10 -3.02816 -0.00000 -0.00075 -0.00020 -0.00095 -3.02911 D11 -1.12264 -0.00000 -0.00017 0.00002 -0.00015 -1.12279 D12 2.06343 0.00000 -0.00008 0.00006 -0.00003 2.06341 D13 2.30923 -0.00000 -0.00018 -0.00002 -0.00020 2.30903 D14 -0.78788 0.00000 -0.00009 0.00001 -0.00008 -0.78796 D15 -3.11970 0.00000 0.00009 0.00001 0.00011 -3.11959 D16 0.00421 0.00000 0.00006 0.00006 0.00012 0.00433 D17 -0.02378 -0.00000 0.00000 -0.00002 -0.00002 -0.02380 D18 3.10013 0.00000 -0.00004 0.00003 -0.00001 3.10012 D19 3.10624 -0.00000 -0.00009 -0.00002 -0.00011 3.10612 D20 -0.05054 -0.00000 -0.00007 -0.00005 -0.00012 -0.05066 D21 0.00879 -0.00000 -0.00000 0.00001 0.00001 0.00880 D22 3.13520 -0.00000 0.00002 -0.00002 -0.00000 3.13520 D23 0.01976 0.00000 -0.00001 0.00004 0.00004 0.01980 D24 -3.13876 0.00000 0.00002 0.00002 0.00004 -3.13872 D25 -3.10451 -0.00000 0.00003 -0.00000 0.00003 -3.10448 D26 0.02015 -0.00000 0.00005 -0.00002 0.00003 0.02018 D27 -2.87628 0.00000 -0.00096 0.00016 -0.00080 -2.87708 D28 -0.77706 -0.00000 -0.00101 0.00016 -0.00085 -0.77791 D29 1.29781 -0.00000 -0.00097 0.00012 -0.00085 1.29696 D30 0.24713 0.00000 -0.00100 0.00021 -0.00079 0.24634 D31 2.34636 0.00000 -0.00105 0.00021 -0.00084 2.34552 D32 -1.86196 -0.00000 -0.00101 0.00017 -0.00084 -1.86280 D33 -0.00035 -0.00000 0.00001 -0.00006 -0.00004 -0.00039 D34 3.13385 -0.00000 0.00001 -0.00001 -0.00000 3.13385 D35 -3.12486 -0.00000 -0.00001 -0.00003 -0.00005 -3.12491 D36 0.00934 0.00000 -0.00001 0.00001 -0.00001 0.00934 D37 -0.01539 0.00000 -0.00001 0.00004 0.00003 -0.01536 D38 3.13915 -0.00000 -0.00000 0.00000 -0.00000 3.13915 D39 3.13362 -0.00000 -0.00001 0.00000 -0.00001 3.13361 D40 0.00497 -0.00000 -0.00000 -0.00004 -0.00004 0.00493 D41 0.01124 -0.00000 0.00001 -0.00002 -0.00002 0.01122 D42 -3.11500 0.00000 -0.00001 0.00001 -0.00000 -3.11500 D43 3.13996 0.00000 -0.00000 0.00002 0.00002 3.13998 D44 0.01373 0.00000 -0.00002 0.00005 0.00003 0.01375 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001633 0.001800 YES RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-8.498901D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3755 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2162 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5181 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4279 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0083 -DE/DX = 0.0 ! ! R6 R(3,4) 1.403 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3947 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3971 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5037 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3891 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0843 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3898 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0834 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3878 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0844 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0906 -DE/DX = 0.0 ! ! R18 R(13,15) 1.093 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0918 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0901 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0916 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,17) 123.1197 -DE/DX = 0.0 ! ! A2 A(2,1,18) 115.0605 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.8094 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.2079 -DE/DX = 0.0 ! ! A5 A(1,2,22) 116.6172 -DE/DX = 0.0 ! ! A6 A(3,2,22) 116.1915 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.3645 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.9433 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.6426 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.4478 -DE/DX = 0.0 ! ! A11 A(3,4,13) 122.2463 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.2982 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.065 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.5013 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.4267 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.7225 -DE/DX = 0.0 ! ! A17 A(5,6,11) 119.9556 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.3205 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.3273 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.6446 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.0239 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.7777 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.0513 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.1653 -DE/DX = 0.0 ! ! A25 A(4,13,14) 110.596 -DE/DX = 0.0 ! ! A26 A(4,13,15) 111.1535 -DE/DX = 0.0 ! ! A27 A(4,13,16) 110.8349 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.2524 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.8693 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.0162 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.545 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.5789 -DE/DX = 0.0 ! ! A33 A(1,18,21) 113.9106 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.5273 -DE/DX = 0.0 ! ! A35 A(19,18,21) 109.3926 -DE/DX = 0.0 ! ! A36 A(20,18,21) 108.697 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 5.8076 -DE/DX = 0.0 ! ! D2 D(17,1,2,22) 169.1125 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -175.3467 -DE/DX = 0.0 ! ! D4 D(18,1,2,22) -12.0418 -DE/DX = 0.0 ! ! D5 D(2,1,18,19) 129.7663 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -113.626 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) 7.6367 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -51.3713 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 65.2364 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) -173.501 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -64.3228 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) 118.226 -DE/DX = 0.0 ! ! D13 D(22,2,3,4) 132.3091 -DE/DX = 0.0 ! ! D14 D(22,2,3,8) -45.1421 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -178.7455 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) 0.2413 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) -1.3626 -DE/DX = 0.0 ! ! D18 D(8,3,4,13) 177.6242 -DE/DX = 0.0 ! ! D19 D(2,3,8,7) 177.9742 -DE/DX = 0.0 ! ! D20 D(2,3,8,9) -2.8958 -DE/DX = 0.0 ! ! D21 D(4,3,8,7) 0.5037 -DE/DX = 0.0 ! ! D22 D(4,3,8,9) 179.6337 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.1322 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8378 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) -177.8753 -DE/DX = 0.0 ! ! D26 D(13,4,5,12) 1.1547 -DE/DX = 0.0 ! ! D27 D(3,4,13,14) -164.7988 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -44.5223 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 74.3588 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) 14.1597 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 134.4363 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -106.6826 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) -0.0202 -DE/DX = 0.0 ! ! D34 D(4,5,6,11) 179.5567 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) -179.0415 -DE/DX = 0.0 ! ! D36 D(12,5,6,11) 0.5354 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) -0.8818 -DE/DX = 0.0 ! ! D38 D(5,6,7,10) 179.8602 -DE/DX = 0.0 ! ! D39 D(11,6,7,8) 179.543 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) 0.2849 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.644 -DE/DX = 0.0 ! ! D42 D(6,7,8,9) -178.4763 -DE/DX = 0.0 ! ! D43 D(10,7,8,3) 179.9067 -DE/DX = 0.0 ! ! D44 D(10,7,8,9) 0.7864 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000143 0.005112 0.001248 2 7 0 -0.001994 -0.011207 1.376602 3 6 0 1.163252 -0.004032 2.201778 4 6 0 2.074811 -1.070504 2.187424 5 6 0 3.173024 -0.990597 3.047321 6 6 0 3.359331 0.083980 3.907690 7 6 0 2.433865 1.120615 3.925869 8 6 0 1.344143 1.074082 3.067806 9 1 0 0.627024 1.887387 3.053119 10 1 0 2.563234 1.964599 4.592365 11 1 0 4.219921 0.107479 4.565437 12 1 0 3.889758 -1.804285 3.048234 13 6 0 1.887017 -2.274650 1.306650 14 1 0 2.535189 -3.090428 1.628778 15 1 0 0.852869 -2.627189 1.335765 16 1 0 2.113275 -2.033723 0.266064 17 8 0 1.015908 -0.075337 -0.662673 18 6 0 -1.371027 0.104383 -0.642798 19 1 0 -1.350914 0.908106 -1.379011 20 1 0 -1.572471 -0.825937 -1.177146 21 1 0 -2.180875 0.282839 0.066379 22 1 0 -0.869805 0.229811 1.829889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375453 0.000000 3 C 2.489024 1.427853 0.000000 4 C 3.200088 2.468332 1.403036 0.000000 5 C 4.509675 3.719038 2.393207 1.397097 0.000000 6 C 5.152732 4.208797 2.782202 2.437650 1.389122 7 C 4.750789 3.703133 2.419045 2.819949 2.403210 8 C 3.514657 2.418700 1.394652 2.430679 2.758283 9 H 3.640035 2.609796 2.142379 3.405090 3.842518 10 H 5.611362 4.563479 3.398583 3.903095 3.390013 11 H 6.216817 5.292193 3.865558 3.412342 2.146261 12 H 5.261858 4.599480 3.375091 2.138565 1.084342 13 C 3.234453 2.948971 2.545741 1.503661 2.516454 14 H 4.319453 3.997810 3.425840 2.145722 2.613119 15 H 3.071984 2.752420 2.779797 2.154468 3.315264 16 H 2.948271 3.130212 2.961280 2.149626 3.153818 17 O 1.216159 2.280106 2.869125 3.199170 4.388041 18 C 1.518143 2.442456 3.811291 4.611325 5.955196 19 H 2.132104 3.202831 4.469348 5.326345 6.607836 20 H 2.133629 3.106737 4.424572 4.968180 6.355546 21 H 2.199594 2.559428 3.978116 4.943808 6.258745 22 H 2.037456 1.008293 2.079977 3.238737 4.394997 6 7 8 9 10 6 C 0.000000 7 C 1.389759 0.000000 8 C 2.397226 1.387780 0.000000 9 H 3.383500 2.148094 1.084408 0.000000 10 H 2.153898 1.083172 2.145573 2.474702 0.000000 11 H 1.083419 2.150694 3.383388 4.285334 2.488821 12 H 2.141393 3.383033 3.842596 4.926856 4.283514 13 C 3.807394 4.322867 3.822354 4.686181 5.405962 14 H 3.993684 4.797893 4.564267 5.518015 5.859772 15 H 4.499732 4.822264 4.115911 4.835464 5.883478 16 H 4.393035 4.842189 4.254383 5.035049 5.908123 17 O 5.138602 4.949305 3.917318 4.220265 5.845595 18 C 6.563813 6.031803 4.699048 4.564112 6.807771 19 H 7.128449 6.520081 5.202409 4.951263 7.217621 20 H 7.141861 6.773519 5.489657 5.485896 7.627478 21 H 6.744561 6.073990 4.696848 4.402214 6.769006 22 H 4.714246 4.012593 2.673349 2.546438 4.735665 11 12 13 14 15 11 H 0.000000 12 H 2.462875 0.000000 13 C 4.662260 2.695428 0.000000 14 H 4.657133 2.346034 1.090590 0.000000 15 H 5.407978 3.582236 1.092974 1.769363 0.000000 16 H 5.244740 3.308928 1.091814 1.775282 1.756441 17 O 6.134513 5.001911 3.077994 4.080409 3.245348 18 C 7.640969 6.703924 4.480513 5.534021 4.040038 19 H 8.186064 7.377141 5.275122 6.335366 4.972422 20 H 8.209770 6.974737 4.498452 5.465711 3.929568 21 H 7.825756 7.078145 4.962537 6.005104 4.391265 22 H 5.779575 5.317458 3.761140 4.760085 3.372568 16 17 18 19 20 16 H 0.000000 17 O 2.429412 0.000000 18 C 4.187826 2.393774 0.000000 19 H 4.833346 2.661230 1.090130 0.000000 20 H 4.138396 2.743682 1.091606 1.759757 0.000000 21 H 4.883242 3.298368 1.091161 1.780153 1.773667 22 H 4.058066 3.140366 2.526092 3.314904 3.263527 21 22 21 H 0.000000 22 H 2.198109 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 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 -2.127649 -0.160950 0.241022 2 7 0 -1.084807 -0.587161 -0.548088 3 6 0 0.299769 -0.394128 -0.257482 4 6 0 0.862236 0.890045 -0.202331 5 6 0 2.230914 0.982787 0.062241 6 6 0 3.025050 -0.142572 0.242726 7 6 0 2.455902 -1.407821 0.161202 8 6 0 1.094745 -1.526489 -0.081910 9 1 0 0.632058 -2.506345 -0.123658 10 1 0 3.061574 -2.295471 0.297215 11 1 0 4.084650 -0.031101 0.439243 12 1 0 2.682883 1.967221 0.111351 13 6 0 0.049277 2.132804 -0.438220 14 1 0 0.700572 2.989179 -0.616606 15 1 0 -0.607534 2.016037 -1.303991 16 1 0 -0.589488 2.347848 0.420729 17 8 0 -1.972788 0.523838 1.234061 18 6 0 -3.506638 -0.585223 -0.231354 19 1 0 -4.038052 -1.033491 0.608312 20 1 0 -4.060391 0.305858 -0.532911 21 1 0 -3.491438 -1.286996 -1.066768 22 1 0 -1.300500 -1.284029 -1.244153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2741008 0.7547150 0.6231239 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.09259 -14.35274 -10.28058 -10.21819 -10.18785 Alpha occ. eigenvalues -- -10.18204 -10.18026 -10.17708 -10.17574 -10.17442 Alpha occ. eigenvalues -- -10.16030 -1.04721 -0.94393 -0.85978 -0.77976 Alpha occ. eigenvalues -- -0.76690 -0.73211 -0.68943 -0.62547 -0.61457 Alpha occ. eigenvalues -- -0.57430 -0.54083 -0.49643 -0.48348 -0.47809 Alpha occ. eigenvalues -- -0.45181 -0.44312 -0.42271 -0.41822 -0.41258 Alpha occ. eigenvalues -- -0.40938 -0.39215 -0.38209 -0.36141 -0.35697 Alpha occ. eigenvalues -- -0.35040 -0.29436 -0.26505 -0.25473 -0.24301 Alpha virt. eigenvalues -- -0.02650 -0.01543 -0.00924 0.00838 0.01333 Alpha virt. eigenvalues -- 0.01734 0.02666 0.03447 0.03863 0.05002 Alpha virt. eigenvalues -- 0.05411 0.05906 0.05988 0.06407 0.07507 Alpha virt. eigenvalues -- 0.08483 0.08945 0.09714 0.09961 0.11147 Alpha virt. eigenvalues -- 0.11349 0.12109 0.12612 0.13230 0.14043 Alpha virt. eigenvalues -- 0.14103 0.14996 0.15294 0.16147 0.16821 Alpha virt. eigenvalues -- 0.16934 0.17333 0.18196 0.18788 0.18933 Alpha virt. eigenvalues -- 0.19926 0.20167 0.20321 0.20644 0.20956 Alpha virt. eigenvalues -- 0.21699 0.22118 0.22540 0.22591 0.23030 Alpha virt. eigenvalues -- 0.23893 0.24295 0.24710 0.25651 0.26349 Alpha virt. eigenvalues -- 0.26647 0.26981 0.28333 0.28921 0.30696 Alpha virt. eigenvalues -- 0.31678 0.32044 0.32373 0.33694 0.33910 Alpha virt. eigenvalues -- 0.34486 0.35131 0.35961 0.36924 0.38564 Alpha virt. eigenvalues -- 0.40170 0.43211 0.43888 0.45337 0.45542 Alpha virt. eigenvalues -- 0.46170 0.48469 0.49794 0.50408 0.51135 Alpha virt. eigenvalues -- 0.51875 0.52567 0.53952 0.54464 0.55157 Alpha virt. eigenvalues -- 0.56048 0.56511 0.57305 0.59331 0.60509 Alpha virt. eigenvalues -- 0.61093 0.61584 0.61942 0.62907 0.63475 Alpha virt. eigenvalues -- 0.64215 0.64488 0.65234 0.65846 0.67104 Alpha virt. eigenvalues -- 0.67549 0.68392 0.69492 0.69772 0.70753 Alpha virt. eigenvalues -- 0.71104 0.71612 0.73188 0.74997 0.75899 Alpha virt. eigenvalues -- 0.77408 0.78359 0.78793 0.79412 0.80030 Alpha virt. eigenvalues -- 0.80414 0.82315 0.82503 0.82897 0.83776 Alpha virt. eigenvalues -- 0.84728 0.85501 0.86448 0.88067 0.89131 Alpha virt. eigenvalues -- 0.92277 0.93521 0.95538 0.98511 1.00351 Alpha virt. eigenvalues -- 1.01308 1.03190 1.04858 1.05931 1.07764 Alpha virt. eigenvalues -- 1.09478 1.10682 1.13005 1.15294 1.16091 Alpha virt. eigenvalues -- 1.16430 1.17878 1.18877 1.19963 1.20616 Alpha virt. eigenvalues -- 1.22293 1.24269 1.24788 1.26143 1.26888 Alpha virt. eigenvalues -- 1.29097 1.30246 1.31359 1.31636 1.33089 Alpha virt. eigenvalues -- 1.34772 1.35607 1.37931 1.38499 1.39634 Alpha virt. eigenvalues -- 1.42021 1.43474 1.45691 1.47782 1.51060 Alpha virt. eigenvalues -- 1.51768 1.53711 1.55224 1.56862 1.58883 Alpha virt. eigenvalues -- 1.60484 1.64287 1.65957 1.67657 1.69793 Alpha virt. eigenvalues -- 1.71391 1.72882 1.75611 1.76824 1.79168 Alpha virt. eigenvalues -- 1.79672 1.81184 1.85246 1.88281 1.90103 Alpha virt. eigenvalues -- 1.92218 1.94420 1.95490 1.98181 2.00224 Alpha virt. eigenvalues -- 2.01328 2.04987 2.11298 2.14716 2.15773 Alpha virt. eigenvalues -- 2.20363 2.22136 2.23919 2.25364 2.27068 Alpha virt. eigenvalues -- 2.28393 2.31296 2.33308 2.34161 2.35595 Alpha virt. eigenvalues -- 2.38018 2.38673 2.43225 2.48940 2.50285 Alpha virt. eigenvalues -- 2.56722 2.59766 2.64202 2.65367 2.66587 Alpha virt. eigenvalues -- 2.67228 2.67499 2.69189 2.70243 2.74152 Alpha virt. eigenvalues -- 2.75646 2.76669 2.78091 2.79295 2.84328 Alpha virt. eigenvalues -- 2.84789 2.86699 2.87833 2.89130 2.89797 Alpha virt. eigenvalues -- 2.93687 2.96589 2.98563 3.05306 3.08789 Alpha virt. eigenvalues -- 3.11974 3.12720 3.13484 3.15788 3.17230 Alpha virt. eigenvalues -- 3.19866 3.20402 3.23773 3.24272 3.27047 Alpha virt. eigenvalues -- 3.28051 3.29288 3.30011 3.31382 3.34155 Alpha virt. eigenvalues -- 3.35816 3.37269 3.39564 3.41521 3.42879 Alpha virt. eigenvalues -- 3.45671 3.46952 3.47597 3.48039 3.50134 Alpha virt. eigenvalues -- 3.53305 3.54083 3.54847 3.56848 3.57982 Alpha virt. eigenvalues -- 3.59424 3.60005 3.61720 3.63664 3.64762 Alpha virt. eigenvalues -- 3.65865 3.67526 3.69159 3.71110 3.73289 Alpha virt. eigenvalues -- 3.78605 3.79001 3.81693 3.84758 3.86374 Alpha virt. eigenvalues -- 3.87986 3.93432 3.94431 3.96673 3.97860 Alpha virt. eigenvalues -- 3.98790 4.06317 4.11835 4.19892 4.20885 Alpha virt. eigenvalues -- 4.25241 4.25715 4.31500 4.34409 4.37554 Alpha virt. eigenvalues -- 4.42322 4.59343 4.63763 4.79186 4.87520 Alpha virt. eigenvalues -- 5.02515 5.04943 5.09749 5.11209 5.16057 Alpha virt. eigenvalues -- 5.27416 5.31335 5.38903 5.43170 5.63326 Alpha virt. eigenvalues -- 6.11156 6.86513 6.88709 7.08802 7.25290 Alpha virt. eigenvalues -- 7.30302 23.64360 23.95121 23.97263 24.02040 Alpha virt. eigenvalues -- 24.07384 24.09370 24.12898 24.15101 24.25895 Alpha virt. eigenvalues -- 35.69959 50.06154 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.120651 0.294004 -0.146708 0.147203 0.034311 0.023743 2 N 0.294004 6.893148 -0.056601 0.002517 0.011043 -0.051725 3 C -0.146708 -0.056601 10.007797 -1.218862 -1.316387 0.040288 4 C 0.147203 0.002517 -1.218862 7.320819 -0.032143 -0.005510 5 C 0.034311 0.011043 -1.316387 -0.032143 6.120219 0.390171 6 C 0.023743 -0.051725 0.040288 -0.005510 0.390171 5.266118 7 C -0.039310 0.007252 -0.353653 -0.386342 0.089800 0.380742 8 C -0.078444 -0.022524 0.073743 -0.580167 0.277431 -0.127890 9 H 0.002167 -0.003896 -0.108743 -0.025877 0.012928 0.016231 10 H -0.000275 -0.001333 0.020515 0.019592 0.004423 -0.043939 11 H 0.000030 0.000435 -0.002186 0.013929 -0.046182 0.394969 12 H 0.000165 -0.000984 0.001976 -0.102066 0.411063 -0.032012 13 C -0.075896 0.098742 -0.453052 -0.181601 0.173092 -0.133180 14 H 0.002744 -0.004416 0.051778 -0.056190 -0.025437 0.013424 15 H -0.008544 0.012033 0.030712 -0.073752 -0.010198 -0.006003 16 H 0.012247 -0.000859 -0.087696 0.022618 0.019352 0.001224 17 O 0.449845 -0.097612 -0.036342 0.125391 -0.010184 0.011283 18 C 0.004203 -0.086036 -0.147021 0.096313 0.011464 0.005032 19 H -0.038783 0.001974 -0.001067 -0.001602 -0.000808 0.000138 20 H -0.028568 -0.005312 -0.014702 0.009962 0.000962 0.000098 21 H -0.089571 0.014073 0.011625 -0.007488 0.000833 -0.000220 22 H -0.039411 0.345287 0.002706 0.062373 -0.005533 0.005902 7 8 9 10 11 12 1 C -0.039310 -0.078444 0.002167 -0.000275 0.000030 0.000165 2 N 0.007252 -0.022524 -0.003896 -0.001333 0.000435 -0.000984 3 C -0.353653 0.073743 -0.108743 0.020515 -0.002186 0.001976 4 C -0.386342 -0.580167 -0.025877 0.019592 0.013929 -0.102066 5 C 0.089800 0.277431 0.012928 0.004423 -0.046182 0.411063 6 C 0.380742 -0.127890 0.016231 -0.043939 0.394969 -0.032012 7 C 5.257384 0.698097 -0.012962 0.393334 -0.045347 0.031085 8 C 0.698097 5.718753 0.453289 -0.056310 0.017608 0.007941 9 H -0.012962 0.453289 0.587596 -0.006023 -0.000443 0.000097 10 H 0.393334 -0.056310 -0.006023 0.592550 -0.005396 -0.000489 11 H -0.045347 0.017608 -0.000443 -0.005396 0.592489 -0.006232 12 H 0.031085 0.007941 0.000097 -0.000489 -0.006232 0.595633 13 C 0.050458 -0.004779 -0.002569 0.000790 0.002950 0.008117 14 H -0.000140 -0.000842 0.000024 -0.000002 -0.000087 0.004906 15 H 0.002012 0.007523 -0.000011 -0.000002 0.000019 -0.000018 16 H -0.000738 -0.009595 0.000002 -0.000001 0.000010 0.000501 17 O -0.013271 -0.044350 -0.000120 0.000011 -0.000001 -0.000052 18 C -0.002355 -0.024023 0.000199 -0.000111 0.000005 0.000103 19 H -0.000149 -0.001855 -0.000005 0.000000 -0.000000 -0.000000 20 H -0.000547 -0.002407 0.000002 -0.000000 -0.000000 0.000000 21 H 0.001592 0.012220 0.000020 -0.000000 0.000000 -0.000000 22 H -0.015744 -0.065610 0.004355 -0.000016 -0.000005 0.000036 13 14 15 16 17 18 1 C -0.075896 0.002744 -0.008544 0.012247 0.449845 0.004203 2 N 0.098742 -0.004416 0.012033 -0.000859 -0.097612 -0.086036 3 C -0.453052 0.051778 0.030712 -0.087696 -0.036342 -0.147021 4 C -0.181601 -0.056190 -0.073752 0.022618 0.125391 0.096313 5 C 0.173092 -0.025437 -0.010198 0.019352 -0.010184 0.011464 6 C -0.133180 0.013424 -0.006003 0.001224 0.011283 0.005032 7 C 0.050458 -0.000140 0.002012 -0.000738 -0.013271 -0.002355 8 C -0.004779 -0.000842 0.007523 -0.009595 -0.044350 -0.024023 9 H -0.002569 0.000024 -0.000011 0.000002 -0.000120 0.000199 10 H 0.000790 -0.000002 -0.000002 -0.000001 0.000011 -0.000111 11 H 0.002950 -0.000087 0.000019 0.000010 -0.000001 0.000005 12 H 0.008117 0.004906 -0.000018 0.000501 -0.000052 0.000103 13 C 5.959003 0.375915 0.409386 0.415948 -0.090471 -0.049723 14 H 0.375915 0.573051 -0.025385 -0.024001 0.001768 -0.000134 15 H 0.409386 -0.025385 0.573079 -0.035478 -0.000625 0.000742 16 H 0.415948 -0.024001 -0.035478 0.514118 -0.005799 0.000526 17 O -0.090471 0.001768 -0.000625 -0.005799 8.178084 0.005450 18 C -0.049723 -0.000134 0.000742 0.000526 0.005450 5.429648 19 H -0.001372 0.000000 0.000003 -0.000012 -0.001514 0.422102 20 H -0.000847 -0.000005 -0.000148 0.000062 -0.000136 0.413426 21 H 0.002346 -0.000003 -0.000006 -0.000003 0.004899 0.413585 22 H -0.000493 0.000065 0.000464 -0.000234 0.004496 0.009747 19 20 21 22 1 C -0.038783 -0.028568 -0.089571 -0.039411 2 N 0.001974 -0.005312 0.014073 0.345287 3 C -0.001067 -0.014702 0.011625 0.002706 4 C -0.001602 0.009962 -0.007488 0.062373 5 C -0.000808 0.000962 0.000833 -0.005533 6 C 0.000138 0.000098 -0.000220 0.005902 7 C -0.000149 -0.000547 0.001592 -0.015744 8 C -0.001855 -0.002407 0.012220 -0.065610 9 H -0.000005 0.000002 0.000020 0.004355 10 H 0.000000 -0.000000 -0.000000 -0.000016 11 H -0.000000 -0.000000 0.000000 -0.000005 12 H -0.000000 0.000000 -0.000000 0.000036 13 C -0.001372 -0.000847 0.002346 -0.000493 14 H 0.000000 -0.000005 -0.000003 0.000065 15 H 0.000003 -0.000148 -0.000006 0.000464 16 H -0.000012 0.000062 -0.000003 -0.000234 17 O -0.001514 -0.000136 0.004899 0.004496 18 C 0.422102 0.413426 0.413585 0.009747 19 H 0.524506 -0.022475 -0.029204 -0.000863 20 H -0.022475 0.531439 -0.029236 -0.000250 21 H -0.029204 -0.029236 0.581459 0.005493 22 H -0.000863 -0.000250 0.005493 0.462531 Mulliken charges: 1 1 C 0.454200 2 N -0.349208 3 C -0.298122 4 C 0.850885 5 C -0.110222 6 C -0.148883 7 C -0.041199 8 C -0.247809 9 H 0.083737 10 H 0.082683 11 H 0.083435 12 H 0.080231 13 C -0.502763 14 H 0.112965 15 H 0.124197 16 H 0.177809 17 O -0.480752 18 C -0.503141 19 H 0.150986 20 H 0.148680 21 H 0.107587 22 H 0.224703 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.454200 2 N -0.124505 3 C -0.298122 4 C 0.850885 5 C -0.029991 6 C -0.065448 7 C 0.041484 8 C -0.164072 13 C -0.087792 17 O -0.480752 18 C -0.095888 Electronic spatial extent (au): = 1885.6333 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0983 Y= -1.7868 Z= -2.7772 Tot= 3.3038 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.2689 YY= -60.4811 ZZ= -71.4251 XY= 4.4363 XZ= 6.8576 YZ= -0.4571 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4561 YY= 3.2439 ZZ= -7.7000 XY= 4.4363 XZ= 6.8576 YZ= -0.4571 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.1453 YYY= -3.4991 ZZZ= -4.7235 XYY= 0.2880 XXY= -8.7444 XXZ= -3.9177 XZZ= -6.1489 YZZ= -3.5426 YYZ= -1.9049 XYZ= 1.2011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1669.8917 YYYY= -582.6500 ZZZZ= -187.7397 XXXY= 15.1795 XXXZ= 33.1675 YYYX= 2.2295 YYYZ= 5.4071 ZZZX= 5.8126 ZZZY= 4.7307 XXYY= -380.9654 XXZZ= -359.7983 YYZZ= -133.7523 XXYZ= -11.9293 YYXZ= 5.9217 ZZXY= 11.8996 N-N= 5.870506735292D+02 E-N=-2.290830556099D+03 KE= 4.777113286443D+02 B after Tr= -0.000174 -0.002972 -0.000416 Rot= 1.000000 0.000313 -0.000030 0.000036 Ang= 0.04 deg. Final structure in terms of initial Z-matrix: C N,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,7,B9,6,A8,5,D7,0 H,6,B10,7,A9,8,D8,0 H,5,B11,6,A10,7,D9,0 C,4,B12,3,A11,8,D10,0 H,13,B13,4,A12,3,D11,0 H,13,B14,4,A13,3,D12,0 H,13,B15,4,A14,3,D13,0 O,1,B16,2,A15,3,D14,0 C,1,B17,2,A16,3,D15,0 H,18,B18,1,A17,2,D16,0 H,18,B19,1,A18,2,D17,0 H,18,B20,1,A19,2,D18,0 H,2,B21,1,A20,17,D19,0 Variables: B1=1.3754528 B2=1.42785288 B3=1.40303611 B4=1.39709658 B5=1.38912191 B6=1.38975912 B7=1.38777952 B8=1.08440815 B9=1.08317217 B10=1.08341922 B11=1.08434237 B12=1.50366134 B13=1.09058973 B14=1.09297439 B15=1.09181391 B16=1.21615884 B17=1.51814274 B18=1.09013046 B19=1.09160588 B20=1.09116146 B21=1.00829299 A1=125.20789083 A2=121.36447912 A3=117.44779294 A4=122.06497243 A5=119.72251427 A6=119.32732901 A7=120.16532883 A8=120.64460109 A9=120.32054363 A10=119.42673165 A11=122.24626729 A12=110.59602221 A13=111.15345363 A14=110.83486264 A15=123.11973365 A16=115.06051513 A17=108.54497886 A18=108.57891384 A19=113.91056106 A20=116.6172006 D1=-64.32281172 D2=-178.74549119 D3=1.13219467 D4=-0.0201792 D5=-0.88176009 D6=-178.47633674 D7=179.86018645 D8=179.54297667 D9=-179.04147684 D10=177.62415033 D11=-164.79883978 D12=-44.52233674 D13=74.35877418 D14=5.80764216 D15=-175.34668846 D16=129.76634318 D17=-113.62596217 D18=7.6366982 D19=169.11250727 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C9H11N1O1\ANZOVINO\22-M ay-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C9H11ON 2-methylacetanilid e\\0,1\C,0.0001431531,0.0051121584,0.0012480684\N,-0.0019939049,-0.011 2074626,1.3766023864\C,1.1632515992,-0.0040317975,2.2017782819\C,2.074 8111624,-1.0705042277,2.1874243161\C,3.1730241548,-0.990596589,3.04732 07386\C,3.3593313083,0.0839800083,3.9076895395\C,2.4338653463,1.120615 2693,3.9258689398\C,1.3441427256,1.0740818247,3.0678064444\H,0.6270237 784,1.8873872683,3.0531193442\H,2.5632344152,1.9645989584,4.5923651028 \H,4.2199205316,0.1074785707,4.5654366106\H,3.889758364,-1.8042854799, 3.0482340751\C,1.8870170455,-2.2746502177,1.3066500989\H,2.5351888718, -3.0904277646,1.6287777583\H,0.852869196,-2.6271889862,1.3357645699\H, 2.1132748308,-2.0337226427,0.2660642411\O,1.0159081828,-0.0753369622,- 0.6626733606\C,-1.3710267718,0.104382912,-0.6427983121\H,-1.3509137959 ,0.9081064071,-1.3790105382\H,-1.5724710024,-0.8259373365,-1.177146375 8\H,-2.1808750148,0.2828391684,0.0663790478\H,-0.8698049928,0.22981072 42,1.8298891553\\Version=ES64L-G16RevC.01\State=1-A\HF=-479.7267971\RM SD=7.648e-09\RMSF=8.980e-06\Dipole=-1.0119188,0.0474837,0.814408\Quadr upole=5.2039604,0.5897087,-5.793669,-2.6252459,4.5160815,1.9966381\PG= C01 [X(C9H11N1O1)]\\@ The archive entry for this job was punched. GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU Job cpu time: 0 days 1 hours 18 minutes 10.0 seconds. Elapsed time: 0 days 0 hours 4 minutes 57.3 seconds. File lengths (MBytes): RWF= 84 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Fri May 22 11:52:10 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385234/Gau-301950.chk" --------------------------- C9H11ON 2-methylacetanilide --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0001431531,0.0051121584,0.0012480684 N,0,-0.0019939049,-0.0112074626,1.3766023864 C,0,1.1632515992,-0.0040317975,2.2017782819 C,0,2.0748111624,-1.0705042277,2.1874243161 C,0,3.1730241548,-0.990596589,3.0473207386 C,0,3.3593313083,0.0839800083,3.9076895395 C,0,2.4338653463,1.1206152693,3.9258689398 C,0,1.3441427256,1.0740818247,3.0678064444 H,0,0.6270237784,1.8873872683,3.0531193442 H,0,2.5632344152,1.9645989584,4.5923651028 H,0,4.2199205316,0.1074785707,4.5654366106 H,0,3.889758364,-1.8042854799,3.0482340751 C,0,1.8870170455,-2.2746502177,1.3066500989 H,0,2.5351888718,-3.0904277646,1.6287777583 H,0,0.852869196,-2.6271889862,1.3357645699 H,0,2.1132748308,-2.0337226427,0.2660642411 O,0,1.0159081828,-0.0753369622,-0.6626733606 C,0,-1.3710267718,0.104382912,-0.6427983121 H,0,-1.3509137959,0.9081064071,-1.3790105382 H,0,-1.5724710024,-0.8259373365,-1.1771463758 H,0,-2.1808750148,0.2828391684,0.0663790478 H,0,-0.8698049928,0.2298107242,1.8298891553 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3755 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.2162 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.5181 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4279 calculate D2E/DX2 analytically ! ! R5 R(2,22) 1.0083 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.403 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3947 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3971 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.5037 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3891 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0843 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3898 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.0834 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3878 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0832 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0844 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0906 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.093 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0918 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.0901 calculate D2E/DX2 analytically ! ! R21 R(18,20) 1.0916 calculate D2E/DX2 analytically ! ! R22 R(18,21) 1.0912 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 123.1197 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 115.0605 calculate D2E/DX2 analytically ! ! A3 A(17,1,18) 121.8094 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 125.2079 calculate D2E/DX2 analytically ! ! A5 A(1,2,22) 116.6172 calculate D2E/DX2 analytically ! ! A6 A(3,2,22) 116.1915 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.3645 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 117.9433 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.6426 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.4478 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 122.2463 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 120.2982 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.065 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 118.5013 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.4267 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 119.7225 calculate D2E/DX2 analytically ! ! A17 A(5,6,11) 119.9556 calculate D2E/DX2 analytically ! ! A18 A(7,6,11) 120.3205 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 119.3273 calculate D2E/DX2 analytically ! ! A20 A(6,7,10) 120.6446 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 120.0239 calculate D2E/DX2 analytically ! ! A22 A(3,8,7) 120.7777 calculate D2E/DX2 analytically ! ! A23 A(3,8,9) 119.0513 calculate D2E/DX2 analytically ! ! A24 A(7,8,9) 120.1653 calculate D2E/DX2 analytically ! ! A25 A(4,13,14) 110.596 calculate D2E/DX2 analytically ! ! A26 A(4,13,15) 111.1535 calculate D2E/DX2 analytically ! ! A27 A(4,13,16) 110.8349 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 108.2524 calculate D2E/DX2 analytically ! ! A29 A(14,13,16) 108.8693 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 107.0162 calculate D2E/DX2 analytically ! ! A31 A(1,18,19) 108.545 calculate D2E/DX2 analytically ! ! A32 A(1,18,20) 108.5789 calculate D2E/DX2 analytically ! ! A33 A(1,18,21) 113.9106 calculate D2E/DX2 analytically ! ! A34 A(19,18,20) 107.5273 calculate D2E/DX2 analytically ! ! A35 A(19,18,21) 109.3926 calculate D2E/DX2 analytically ! ! A36 A(20,18,21) 108.697 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 5.8076 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,22) 169.1125 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) -175.3467 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,22) -12.0418 calculate D2E/DX2 analytically ! ! D5 D(2,1,18,19) 129.7663 calculate D2E/DX2 analytically ! ! D6 D(2,1,18,20) -113.626 calculate D2E/DX2 analytically ! ! D7 D(2,1,18,21) 7.6367 calculate D2E/DX2 analytically ! ! D8 D(17,1,18,19) -51.3713 calculate D2E/DX2 analytically ! ! D9 D(17,1,18,20) 65.2364 calculate D2E/DX2 analytically ! ! D10 D(17,1,18,21) -173.501 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -64.3228 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) 118.226 calculate D2E/DX2 analytically ! ! D13 D(22,2,3,4) 132.3091 calculate D2E/DX2 analytically ! ! D14 D(22,2,3,8) -45.1421 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -178.7455 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,13) 0.2413 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,5) -1.3626 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,13) 177.6242 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,7) 177.9742 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,9) -2.8958 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,7) 0.5037 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,9) 179.6337 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.1322 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.8378 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,6) -177.8753 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,12) 1.1547 calculate D2E/DX2 analytically ! ! D27 D(3,4,13,14) -164.7988 calculate D2E/DX2 analytically ! ! D28 D(3,4,13,15) -44.5223 calculate D2E/DX2 analytically ! ! D29 D(3,4,13,16) 74.3588 calculate D2E/DX2 analytically ! ! D30 D(5,4,13,14) 14.1597 calculate D2E/DX2 analytically ! ! D31 D(5,4,13,15) 134.4363 calculate D2E/DX2 analytically ! ! D32 D(5,4,13,16) -106.6826 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,7) -0.0202 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,11) 179.5567 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,7) -179.0415 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,11) 0.5354 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,8) -0.8818 calculate D2E/DX2 analytically ! ! D38 D(5,6,7,10) 179.8602 calculate D2E/DX2 analytically ! ! D39 D(11,6,7,8) 179.543 calculate D2E/DX2 analytically ! ! D40 D(11,6,7,10) 0.2849 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,3) 0.644 calculate D2E/DX2 analytically ! ! D42 D(6,7,8,9) -178.4763 calculate D2E/DX2 analytically ! ! D43 D(10,7,8,3) 179.9067 calculate D2E/DX2 analytically ! ! D44 D(10,7,8,9) 0.7864 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000143 0.005112 0.001248 2 7 0 -0.001994 -0.011207 1.376602 3 6 0 1.163252 -0.004032 2.201778 4 6 0 2.074811 -1.070504 2.187424 5 6 0 3.173024 -0.990597 3.047321 6 6 0 3.359331 0.083980 3.907690 7 6 0 2.433865 1.120615 3.925869 8 6 0 1.344143 1.074082 3.067806 9 1 0 0.627024 1.887387 3.053119 10 1 0 2.563234 1.964599 4.592365 11 1 0 4.219921 0.107479 4.565437 12 1 0 3.889758 -1.804285 3.048234 13 6 0 1.887017 -2.274650 1.306650 14 1 0 2.535189 -3.090428 1.628778 15 1 0 0.852869 -2.627189 1.335765 16 1 0 2.113275 -2.033723 0.266064 17 8 0 1.015908 -0.075337 -0.662673 18 6 0 -1.371027 0.104383 -0.642798 19 1 0 -1.350914 0.908106 -1.379011 20 1 0 -1.572471 -0.825937 -1.177146 21 1 0 -2.180875 0.282839 0.066379 22 1 0 -0.869805 0.229811 1.829889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.375453 0.000000 3 C 2.489024 1.427853 0.000000 4 C 3.200088 2.468332 1.403036 0.000000 5 C 4.509675 3.719038 2.393207 1.397097 0.000000 6 C 5.152732 4.208797 2.782202 2.437650 1.389122 7 C 4.750789 3.703133 2.419045 2.819949 2.403210 8 C 3.514657 2.418700 1.394652 2.430679 2.758283 9 H 3.640035 2.609796 2.142379 3.405090 3.842518 10 H 5.611362 4.563479 3.398583 3.903095 3.390013 11 H 6.216817 5.292193 3.865558 3.412342 2.146261 12 H 5.261858 4.599480 3.375091 2.138565 1.084342 13 C 3.234453 2.948971 2.545741 1.503661 2.516454 14 H 4.319453 3.997810 3.425840 2.145722 2.613119 15 H 3.071984 2.752420 2.779797 2.154468 3.315264 16 H 2.948271 3.130212 2.961280 2.149626 3.153818 17 O 1.216159 2.280106 2.869125 3.199170 4.388041 18 C 1.518143 2.442456 3.811291 4.611325 5.955196 19 H 2.132104 3.202831 4.469348 5.326345 6.607836 20 H 2.133629 3.106737 4.424572 4.968180 6.355546 21 H 2.199594 2.559428 3.978116 4.943808 6.258745 22 H 2.037456 1.008293 2.079977 3.238737 4.394997 6 7 8 9 10 6 C 0.000000 7 C 1.389759 0.000000 8 C 2.397226 1.387780 0.000000 9 H 3.383500 2.148094 1.084408 0.000000 10 H 2.153898 1.083172 2.145573 2.474702 0.000000 11 H 1.083419 2.150694 3.383388 4.285334 2.488821 12 H 2.141393 3.383033 3.842596 4.926856 4.283514 13 C 3.807394 4.322867 3.822354 4.686181 5.405962 14 H 3.993684 4.797893 4.564267 5.518015 5.859772 15 H 4.499732 4.822264 4.115911 4.835464 5.883478 16 H 4.393035 4.842189 4.254383 5.035049 5.908123 17 O 5.138602 4.949305 3.917318 4.220265 5.845595 18 C 6.563813 6.031803 4.699048 4.564112 6.807771 19 H 7.128449 6.520081 5.202409 4.951263 7.217621 20 H 7.141861 6.773519 5.489657 5.485896 7.627478 21 H 6.744561 6.073990 4.696848 4.402214 6.769006 22 H 4.714246 4.012593 2.673349 2.546438 4.735665 11 12 13 14 15 11 H 0.000000 12 H 2.462875 0.000000 13 C 4.662260 2.695428 0.000000 14 H 4.657133 2.346034 1.090590 0.000000 15 H 5.407978 3.582236 1.092974 1.769363 0.000000 16 H 5.244740 3.308928 1.091814 1.775282 1.756441 17 O 6.134513 5.001911 3.077994 4.080409 3.245348 18 C 7.640969 6.703924 4.480513 5.534021 4.040038 19 H 8.186064 7.377141 5.275122 6.335366 4.972422 20 H 8.209770 6.974737 4.498452 5.465711 3.929568 21 H 7.825756 7.078145 4.962537 6.005104 4.391265 22 H 5.779575 5.317458 3.761140 4.760085 3.372568 16 17 18 19 20 16 H 0.000000 17 O 2.429412 0.000000 18 C 4.187826 2.393774 0.000000 19 H 4.833346 2.661230 1.090130 0.000000 20 H 4.138396 2.743682 1.091606 1.759757 0.000000 21 H 4.883242 3.298368 1.091161 1.780153 1.773667 22 H 4.058066 3.140366 2.526092 3.314904 3.263527 21 22 21 H 0.000000 22 H 2.198109 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 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 -2.127649 -0.160950 0.241022 2 7 0 -1.084807 -0.587161 -0.548088 3 6 0 0.299769 -0.394128 -0.257482 4 6 0 0.862236 0.890045 -0.202331 5 6 0 2.230914 0.982787 0.062241 6 6 0 3.025050 -0.142572 0.242726 7 6 0 2.455902 -1.407821 0.161202 8 6 0 1.094745 -1.526489 -0.081910 9 1 0 0.632058 -2.506345 -0.123658 10 1 0 3.061574 -2.295471 0.297215 11 1 0 4.084650 -0.031101 0.439243 12 1 0 2.682883 1.967221 0.111351 13 6 0 0.049277 2.132804 -0.438220 14 1 0 0.700572 2.989179 -0.616606 15 1 0 -0.607534 2.016037 -1.303991 16 1 0 -0.589488 2.347848 0.420729 17 8 0 -1.972788 0.523838 1.234061 18 6 0 -3.506638 -0.585223 -0.231354 19 1 0 -4.038052 -1.033491 0.608312 20 1 0 -4.060391 0.305858 -0.532911 21 1 0 -3.491438 -1.286996 -1.066768 22 1 0 -1.300500 -1.284029 -1.244153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2741008 0.7547150 0.6231239 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 587.0506735292 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 363 RedAO= T EigKep= 1.95D-06 NBF= 363 NBsUse= 362 1.00D-06 EigRej= 9.81D-07 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385234/Gau-301950.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) = -479.726797097 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 362 NBasis= 363 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 362 NOA= 40 NOB= 40 NVA= 322 NVB= 322 **** Warning!!: The largest alpha MO coefficient is 0.13952186D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2211159695. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.87D-14 1.45D-09 XBig12= 1.51D+02 6.97D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.87D-14 1.45D-09 XBig12= 3.41D+01 1.36D+00. 66 vectors produced by pass 2 Test12= 1.87D-14 1.45D-09 XBig12= 3.90D-01 9.51D-02. 66 vectors produced by pass 3 Test12= 1.87D-14 1.45D-09 XBig12= 1.60D-03 4.70D-03. 66 vectors produced by pass 4 Test12= 1.87D-14 1.45D-09 XBig12= 5.04D-06 2.32D-04. 55 vectors produced by pass 5 Test12= 1.87D-14 1.45D-09 XBig12= 7.44D-09 7.40D-06. 15 vectors produced by pass 6 Test12= 1.87D-14 1.45D-09 XBig12= 9.62D-12 2.89D-07. 3 vectors produced by pass 7 Test12= 1.87D-14 1.45D-09 XBig12= 1.33D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 403 with 69 vectors. Isotropic polarizability for W= 0.000000 118.31 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.09259 -14.35274 -10.28058 -10.21819 -10.18785 Alpha occ. eigenvalues -- -10.18204 -10.18026 -10.17708 -10.17574 -10.17442 Alpha occ. eigenvalues -- -10.16030 -1.04721 -0.94393 -0.85978 -0.77976 Alpha occ. eigenvalues -- -0.76690 -0.73211 -0.68943 -0.62547 -0.61457 Alpha occ. eigenvalues -- -0.57430 -0.54083 -0.49643 -0.48348 -0.47809 Alpha occ. eigenvalues -- -0.45181 -0.44312 -0.42271 -0.41822 -0.41258 Alpha occ. eigenvalues -- -0.40938 -0.39215 -0.38209 -0.36141 -0.35697 Alpha occ. eigenvalues -- -0.35040 -0.29436 -0.26505 -0.25473 -0.24301 Alpha virt. eigenvalues -- -0.02650 -0.01543 -0.00924 0.00838 0.01333 Alpha virt. eigenvalues -- 0.01734 0.02666 0.03447 0.03863 0.05002 Alpha virt. eigenvalues -- 0.05411 0.05906 0.05988 0.06407 0.07507 Alpha virt. eigenvalues -- 0.08483 0.08945 0.09714 0.09961 0.11147 Alpha virt. eigenvalues -- 0.11349 0.12109 0.12612 0.13230 0.14043 Alpha virt. eigenvalues -- 0.14103 0.14996 0.15294 0.16147 0.16821 Alpha virt. eigenvalues -- 0.16934 0.17333 0.18196 0.18788 0.18933 Alpha virt. eigenvalues -- 0.19926 0.20167 0.20321 0.20644 0.20956 Alpha virt. eigenvalues -- 0.21699 0.22118 0.22540 0.22591 0.23030 Alpha virt. eigenvalues -- 0.23893 0.24295 0.24710 0.25651 0.26349 Alpha virt. eigenvalues -- 0.26647 0.26981 0.28333 0.28921 0.30696 Alpha virt. eigenvalues -- 0.31678 0.32044 0.32373 0.33694 0.33910 Alpha virt. eigenvalues -- 0.34486 0.35131 0.35961 0.36924 0.38564 Alpha virt. eigenvalues -- 0.40170 0.43211 0.43888 0.45337 0.45542 Alpha virt. eigenvalues -- 0.46170 0.48469 0.49794 0.50408 0.51135 Alpha virt. eigenvalues -- 0.51875 0.52567 0.53952 0.54464 0.55157 Alpha virt. eigenvalues -- 0.56048 0.56511 0.57305 0.59331 0.60509 Alpha virt. eigenvalues -- 0.61093 0.61584 0.61942 0.62907 0.63475 Alpha virt. eigenvalues -- 0.64215 0.64488 0.65234 0.65846 0.67104 Alpha virt. eigenvalues -- 0.67549 0.68392 0.69492 0.69772 0.70753 Alpha virt. eigenvalues -- 0.71104 0.71612 0.73188 0.74997 0.75899 Alpha virt. eigenvalues -- 0.77408 0.78359 0.78793 0.79412 0.80030 Alpha virt. eigenvalues -- 0.80414 0.82315 0.82503 0.82897 0.83776 Alpha virt. eigenvalues -- 0.84728 0.85501 0.86448 0.88067 0.89131 Alpha virt. eigenvalues -- 0.92277 0.93521 0.95538 0.98511 1.00351 Alpha virt. eigenvalues -- 1.01308 1.03190 1.04858 1.05931 1.07764 Alpha virt. eigenvalues -- 1.09478 1.10682 1.13005 1.15294 1.16091 Alpha virt. eigenvalues -- 1.16430 1.17878 1.18877 1.19963 1.20616 Alpha virt. eigenvalues -- 1.22293 1.24269 1.24788 1.26143 1.26888 Alpha virt. eigenvalues -- 1.29097 1.30246 1.31359 1.31636 1.33089 Alpha virt. eigenvalues -- 1.34772 1.35607 1.37931 1.38499 1.39634 Alpha virt. eigenvalues -- 1.42021 1.43474 1.45691 1.47782 1.51060 Alpha virt. eigenvalues -- 1.51768 1.53711 1.55224 1.56862 1.58883 Alpha virt. eigenvalues -- 1.60484 1.64287 1.65957 1.67657 1.69793 Alpha virt. eigenvalues -- 1.71391 1.72882 1.75611 1.76824 1.79168 Alpha virt. eigenvalues -- 1.79672 1.81184 1.85246 1.88281 1.90103 Alpha virt. eigenvalues -- 1.92218 1.94420 1.95490 1.98181 2.00224 Alpha virt. eigenvalues -- 2.01328 2.04987 2.11298 2.14716 2.15773 Alpha virt. eigenvalues -- 2.20363 2.22136 2.23919 2.25364 2.27068 Alpha virt. eigenvalues -- 2.28393 2.31296 2.33308 2.34161 2.35595 Alpha virt. eigenvalues -- 2.38018 2.38673 2.43225 2.48940 2.50285 Alpha virt. eigenvalues -- 2.56722 2.59766 2.64202 2.65367 2.66587 Alpha virt. eigenvalues -- 2.67228 2.67499 2.69189 2.70243 2.74152 Alpha virt. eigenvalues -- 2.75646 2.76669 2.78091 2.79295 2.84328 Alpha virt. eigenvalues -- 2.84789 2.86699 2.87833 2.89130 2.89797 Alpha virt. eigenvalues -- 2.93687 2.96589 2.98563 3.05306 3.08789 Alpha virt. eigenvalues -- 3.11974 3.12720 3.13484 3.15788 3.17230 Alpha virt. eigenvalues -- 3.19866 3.20402 3.23773 3.24272 3.27047 Alpha virt. eigenvalues -- 3.28051 3.29288 3.30011 3.31382 3.34155 Alpha virt. eigenvalues -- 3.35816 3.37269 3.39564 3.41521 3.42879 Alpha virt. eigenvalues -- 3.45671 3.46952 3.47597 3.48039 3.50134 Alpha virt. eigenvalues -- 3.53305 3.54083 3.54847 3.56848 3.57982 Alpha virt. eigenvalues -- 3.59424 3.60005 3.61720 3.63664 3.64762 Alpha virt. eigenvalues -- 3.65865 3.67526 3.69159 3.71110 3.73289 Alpha virt. eigenvalues -- 3.78605 3.79001 3.81693 3.84758 3.86374 Alpha virt. eigenvalues -- 3.87986 3.93432 3.94431 3.96673 3.97860 Alpha virt. eigenvalues -- 3.98790 4.06317 4.11835 4.19892 4.20885 Alpha virt. eigenvalues -- 4.25241 4.25715 4.31500 4.34409 4.37554 Alpha virt. eigenvalues -- 4.42322 4.59343 4.63763 4.79186 4.87520 Alpha virt. eigenvalues -- 5.02515 5.04943 5.09749 5.11209 5.16057 Alpha virt. eigenvalues -- 5.27416 5.31335 5.38903 5.43170 5.63326 Alpha virt. eigenvalues -- 6.11156 6.86513 6.88709 7.08802 7.25290 Alpha virt. eigenvalues -- 7.30302 23.64360 23.95121 23.97263 24.02040 Alpha virt. eigenvalues -- 24.07384 24.09370 24.12898 24.15101 24.25895 Alpha virt. eigenvalues -- 35.69959 50.06154 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.120651 0.294004 -0.146708 0.147203 0.034311 0.023743 2 N 0.294004 6.893148 -0.056602 0.002517 0.011043 -0.051725 3 C -0.146708 -0.056602 10.007797 -1.218861 -1.316387 0.040288 4 C 0.147203 0.002517 -1.218861 7.320818 -0.032143 -0.005510 5 C 0.034311 0.011043 -1.316387 -0.032143 6.120219 0.390171 6 C 0.023743 -0.051725 0.040288 -0.005510 0.390171 5.266118 7 C -0.039310 0.007252 -0.353653 -0.386342 0.089800 0.380742 8 C -0.078444 -0.022524 0.073742 -0.580167 0.277432 -0.127890 9 H 0.002167 -0.003896 -0.108743 -0.025877 0.012928 0.016231 10 H -0.000275 -0.001333 0.020515 0.019592 0.004423 -0.043939 11 H 0.000030 0.000435 -0.002186 0.013929 -0.046182 0.394969 12 H 0.000165 -0.000984 0.001976 -0.102066 0.411063 -0.032012 13 C -0.075896 0.098742 -0.453052 -0.181601 0.173092 -0.133180 14 H 0.002744 -0.004416 0.051778 -0.056190 -0.025436 0.013424 15 H -0.008544 0.012033 0.030712 -0.073752 -0.010198 -0.006003 16 H 0.012247 -0.000859 -0.087696 0.022618 0.019352 0.001224 17 O 0.449845 -0.097612 -0.036341 0.125391 -0.010184 0.011283 18 C 0.004203 -0.086036 -0.147021 0.096313 0.011464 0.005032 19 H -0.038783 0.001974 -0.001067 -0.001602 -0.000808 0.000138 20 H -0.028568 -0.005312 -0.014702 0.009962 0.000962 0.000098 21 H -0.089571 0.014073 0.011625 -0.007488 0.000833 -0.000220 22 H -0.039411 0.345287 0.002706 0.062373 -0.005533 0.005902 7 8 9 10 11 12 1 C -0.039310 -0.078444 0.002167 -0.000275 0.000030 0.000165 2 N 0.007252 -0.022524 -0.003896 -0.001333 0.000435 -0.000984 3 C -0.353653 0.073742 -0.108743 0.020515 -0.002186 0.001976 4 C -0.386342 -0.580167 -0.025877 0.019592 0.013929 -0.102066 5 C 0.089800 0.277432 0.012928 0.004423 -0.046182 0.411063 6 C 0.380742 -0.127890 0.016231 -0.043939 0.394969 -0.032012 7 C 5.257384 0.698097 -0.012962 0.393334 -0.045347 0.031085 8 C 0.698097 5.718753 0.453289 -0.056310 0.017608 0.007941 9 H -0.012962 0.453289 0.587597 -0.006023 -0.000443 0.000097 10 H 0.393334 -0.056310 -0.006023 0.592550 -0.005396 -0.000489 11 H -0.045347 0.017608 -0.000443 -0.005396 0.592489 -0.006231 12 H 0.031085 0.007941 0.000097 -0.000489 -0.006231 0.595633 13 C 0.050458 -0.004779 -0.002569 0.000790 0.002950 0.008117 14 H -0.000140 -0.000842 0.000024 -0.000002 -0.000087 0.004906 15 H 0.002012 0.007523 -0.000011 -0.000002 0.000019 -0.000018 16 H -0.000738 -0.009595 0.000002 -0.000001 0.000010 0.000501 17 O -0.013271 -0.044350 -0.000120 0.000011 -0.000001 -0.000052 18 C -0.002355 -0.024022 0.000199 -0.000111 0.000005 0.000103 19 H -0.000149 -0.001855 -0.000005 0.000000 -0.000000 -0.000000 20 H -0.000547 -0.002407 0.000002 -0.000000 -0.000000 0.000000 21 H 0.001592 0.012220 0.000020 -0.000000 0.000000 -0.000000 22 H -0.015744 -0.065610 0.004355 -0.000016 -0.000005 0.000036 13 14 15 16 17 18 1 C -0.075896 0.002744 -0.008544 0.012247 0.449845 0.004203 2 N 0.098742 -0.004416 0.012033 -0.000859 -0.097612 -0.086036 3 C -0.453052 0.051778 0.030712 -0.087696 -0.036341 -0.147021 4 C -0.181601 -0.056190 -0.073752 0.022618 0.125391 0.096313 5 C 0.173092 -0.025436 -0.010198 0.019352 -0.010184 0.011464 6 C -0.133180 0.013424 -0.006003 0.001224 0.011283 0.005032 7 C 0.050458 -0.000140 0.002012 -0.000738 -0.013271 -0.002355 8 C -0.004779 -0.000842 0.007523 -0.009595 -0.044350 -0.024022 9 H -0.002569 0.000024 -0.000011 0.000002 -0.000120 0.000199 10 H 0.000790 -0.000002 -0.000002 -0.000001 0.000011 -0.000111 11 H 0.002950 -0.000087 0.000019 0.000010 -0.000001 0.000005 12 H 0.008117 0.004906 -0.000018 0.000501 -0.000052 0.000103 13 C 5.959003 0.375915 0.409385 0.415948 -0.090471 -0.049723 14 H 0.375915 0.573051 -0.025385 -0.024001 0.001768 -0.000134 15 H 0.409385 -0.025385 0.573079 -0.035478 -0.000625 0.000742 16 H 0.415948 -0.024001 -0.035478 0.514118 -0.005799 0.000526 17 O -0.090471 0.001768 -0.000625 -0.005799 8.178084 0.005450 18 C -0.049723 -0.000134 0.000742 0.000526 0.005450 5.429648 19 H -0.001372 0.000000 0.000003 -0.000012 -0.001514 0.422102 20 H -0.000847 -0.000005 -0.000148 0.000062 -0.000136 0.413426 21 H 0.002346 -0.000003 -0.000006 -0.000003 0.004899 0.413585 22 H -0.000493 0.000065 0.000464 -0.000234 0.004496 0.009747 19 20 21 22 1 C -0.038783 -0.028568 -0.089571 -0.039411 2 N 0.001974 -0.005312 0.014073 0.345287 3 C -0.001067 -0.014702 0.011625 0.002706 4 C -0.001602 0.009962 -0.007488 0.062373 5 C -0.000808 0.000962 0.000833 -0.005533 6 C 0.000138 0.000098 -0.000220 0.005902 7 C -0.000149 -0.000547 0.001592 -0.015744 8 C -0.001855 -0.002407 0.012220 -0.065610 9 H -0.000005 0.000002 0.000020 0.004355 10 H 0.000000 -0.000000 -0.000000 -0.000016 11 H -0.000000 -0.000000 0.000000 -0.000005 12 H -0.000000 0.000000 -0.000000 0.000036 13 C -0.001372 -0.000847 0.002346 -0.000493 14 H 0.000000 -0.000005 -0.000003 0.000065 15 H 0.000003 -0.000148 -0.000006 0.000464 16 H -0.000012 0.000062 -0.000003 -0.000234 17 O -0.001514 -0.000136 0.004899 0.004496 18 C 0.422102 0.413426 0.413585 0.009747 19 H 0.524506 -0.022475 -0.029204 -0.000863 20 H -0.022475 0.531439 -0.029236 -0.000250 21 H -0.029204 -0.029236 0.581459 0.005493 22 H -0.000863 -0.000250 0.005493 0.462531 Mulliken charges: 1 1 C 0.454200 2 N -0.349208 3 C -0.298122 4 C 0.850885 5 C -0.110222 6 C -0.148884 7 C -0.041199 8 C -0.247809 9 H 0.083737 10 H 0.082683 11 H 0.083435 12 H 0.080231 13 C -0.502763 14 H 0.112965 15 H 0.124197 16 H 0.177809 17 O -0.480752 18 C -0.503141 19 H 0.150986 20 H 0.148680 21 H 0.107587 22 H 0.224703 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.454200 2 N -0.124505 3 C -0.298122 4 C 0.850885 5 C -0.029991 6 C -0.065448 7 C 0.041484 8 C -0.164071 13 C -0.087792 17 O -0.480752 18 C -0.095888 APT charges: 1 1 C 1.088524 2 N -0.729523 3 C 0.293192 4 C 0.030371 5 C -0.037331 6 C -0.033609 7 C -0.058375 8 C -0.069615 9 H 0.033154 10 H 0.028796 11 H 0.029807 12 H 0.024781 13 C 0.038014 14 H -0.010380 15 H -0.009633 16 H 0.025825 17 O -0.754437 18 C -0.067566 19 H 0.021950 20 H 0.015338 21 H -0.009964 22 H 0.150683 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.088524 2 N -0.578840 3 C 0.293192 4 C 0.030371 5 C -0.012550 6 C -0.003803 7 C -0.029579 8 C -0.036461 13 C 0.043826 17 O -0.754437 18 C -0.040242 Electronic spatial extent (au): = 1885.6334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0983 Y= -1.7868 Z= -2.7772 Tot= 3.3038 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.2690 YY= -60.4811 ZZ= -71.4251 XY= 4.4363 XZ= 6.8576 YZ= -0.4571 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4561 YY= 3.2439 ZZ= -7.7000 XY= 4.4363 XZ= 6.8576 YZ= -0.4571 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.1454 YYY= -3.4991 ZZZ= -4.7235 XYY= 0.2880 XXY= -8.7444 XXZ= -3.9177 XZZ= -6.1489 YZZ= -3.5426 YYZ= -1.9049 XYZ= 1.2011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1669.8920 YYYY= -582.6501 ZZZZ= -187.7397 XXXY= 15.1795 XXXZ= 33.1675 YYYX= 2.2295 YYYZ= 5.4071 ZZZX= 5.8126 ZZZY= 4.7307 XXYY= -380.9654 XXZZ= -359.7983 YYZZ= -133.7524 XXYZ= -11.9293 YYXZ= 5.9217 ZZXY= 11.8996 N-N= 5.870506735292D+02 E-N=-2.290830549486D+03 KE= 4.777113269745D+02 Exact polarizability: 152.698 -2.925 120.664 5.341 2.263 81.566 Approx polarizability: 209.416 -3.658 194.306 9.154 9.185 134.317 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 --- -6.8875 -2.4288 -0.0005 0.0003 0.0005 1.2998 Low frequencies --- 43.6767 74.8034 89.1733 Diagonal vibrational polarizability: 21.7378708 32.5507376 36.1018090 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 -- 43.6728 74.8033 89.1728 Red. masses -- 1.1148 5.0902 2.9530 Frc consts -- 0.0013 0.0168 0.0138 IR Inten -- 0.4243 7.3272 2.7562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.05 0.06 -0.04 0.03 -0.01 0.00 2 7 -0.00 0.02 -0.02 0.01 -0.06 0.10 -0.02 0.08 -0.12 3 6 -0.00 0.01 -0.01 0.01 -0.01 0.07 -0.01 0.05 -0.11 4 6 0.01 0.01 -0.01 0.01 -0.01 0.11 0.01 0.03 -0.03 5 6 0.01 -0.01 0.01 0.02 -0.03 0.04 -0.01 -0.01 0.10 6 6 -0.01 -0.01 0.02 0.05 -0.03 -0.09 -0.05 -0.04 0.14 7 6 -0.02 -0.01 0.02 0.05 -0.03 -0.14 -0.07 -0.02 0.02 8 6 -0.02 0.00 0.00 0.04 -0.02 -0.05 -0.05 0.02 -0.11 9 1 -0.02 0.01 -0.00 0.04 -0.02 -0.09 -0.07 0.03 -0.18 10 1 -0.03 -0.01 0.03 0.06 -0.04 -0.24 -0.10 -0.04 0.03 11 1 -0.01 -0.02 0.03 0.06 -0.03 -0.16 -0.07 -0.07 0.25 12 1 0.02 -0.01 0.01 0.02 -0.03 0.06 0.01 -0.02 0.19 13 6 0.02 0.01 -0.02 0.02 0.01 0.17 0.06 0.06 -0.06 14 1 0.03 0.01 -0.01 0.04 -0.02 0.07 0.09 0.04 -0.01 15 1 0.03 0.02 -0.03 -0.08 0.01 0.25 0.11 0.08 -0.10 16 1 0.01 0.02 -0.03 0.12 0.06 0.24 0.01 0.06 -0.10 17 8 0.00 0.02 -0.02 -0.15 0.31 -0.20 0.08 0.02 -0.03 18 6 0.00 -0.05 0.04 0.01 -0.20 0.03 0.02 -0.16 0.18 19 1 0.25 -0.56 -0.07 0.08 -0.16 0.10 0.04 0.14 0.35 20 1 -0.24 -0.02 0.58 -0.12 -0.32 -0.09 0.01 -0.27 -0.13 21 1 -0.01 0.34 -0.29 0.10 -0.32 0.13 -0.01 -0.45 0.42 22 1 -0.00 0.03 -0.03 0.05 -0.24 0.27 -0.03 0.01 -0.05 4 5 6 A A A Frequencies -- 114.4442 151.4816 202.3063 Red. masses -- 3.3692 1.2337 2.6355 Frc consts -- 0.0260 0.0167 0.0636 IR Inten -- 3.5207 0.6154 6.0565 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.02 0.01 -0.01 -0.02 0.04 -0.00 -0.07 2 7 0.00 -0.13 0.00 0.00 0.02 -0.04 0.00 -0.04 -0.09 3 6 0.00 -0.09 -0.05 -0.01 0.02 -0.02 -0.01 -0.02 -0.04 4 6 -0.08 -0.06 0.02 0.01 0.01 -0.02 -0.03 -0.01 -0.03 5 6 -0.11 0.02 0.13 0.01 -0.00 -0.05 -0.02 -0.00 -0.11 6 6 -0.04 0.06 0.11 -0.00 -0.01 -0.01 -0.01 0.01 -0.05 7 6 0.05 0.03 -0.04 -0.03 -0.00 0.05 -0.03 0.01 0.12 8 6 0.07 -0.05 -0.12 -0.02 0.01 0.04 -0.02 -0.01 0.09 9 1 0.14 -0.08 -0.21 -0.04 0.02 0.07 -0.03 -0.01 0.17 10 1 0.11 0.06 -0.09 -0.04 -0.01 0.10 -0.04 0.02 0.24 11 1 -0.07 0.12 0.20 -0.00 -0.02 -0.02 -0.01 0.03 -0.09 12 1 -0.17 0.05 0.21 0.03 -0.01 -0.08 -0.02 0.00 -0.16 13 6 -0.12 -0.09 -0.02 0.01 0.03 0.07 -0.07 0.01 0.19 14 1 -0.14 -0.14 -0.33 -0.00 -0.07 -0.44 -0.10 0.11 0.62 15 1 -0.32 -0.24 0.16 -0.43 -0.11 0.42 0.11 0.26 0.02 16 1 0.09 0.08 0.09 0.44 0.28 0.33 -0.26 -0.34 0.14 17 8 0.15 0.09 -0.07 0.02 -0.03 -0.01 0.13 0.03 -0.10 18 6 -0.00 0.15 0.05 0.00 -0.02 -0.01 0.00 0.02 0.05 19 1 0.04 0.08 0.05 0.01 -0.00 0.01 0.06 0.06 0.11 20 1 0.02 0.22 0.21 0.00 -0.03 -0.03 -0.00 0.03 0.07 21 1 -0.11 0.25 -0.03 0.00 -0.04 0.01 -0.09 -0.00 0.07 22 1 -0.05 -0.17 0.06 0.01 0.02 -0.05 0.01 -0.08 -0.05 7 8 9 A A A Frequencies -- 286.4403 303.1876 340.9361 Red. masses -- 4.2981 3.1971 3.4126 Frc consts -- 0.2078 0.1732 0.2337 IR Inten -- 2.4428 0.6312 0.2898 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.08 -0.07 -0.11 -0.04 0.08 -0.03 0.09 2 7 0.03 0.04 -0.10 -0.05 -0.18 0.02 0.02 -0.13 0.13 3 6 -0.05 0.03 0.18 -0.04 -0.01 0.01 -0.04 0.02 -0.00 4 6 -0.07 0.03 0.22 -0.02 0.00 -0.00 -0.09 0.05 -0.04 5 6 -0.06 0.01 0.16 -0.02 0.00 0.02 -0.09 -0.01 -0.03 6 6 -0.02 -0.02 -0.18 0.03 0.05 0.00 -0.13 -0.03 0.01 7 6 -0.04 -0.02 -0.11 0.05 0.05 -0.01 -0.10 -0.04 -0.02 8 6 -0.09 0.01 0.20 0.04 0.03 0.02 -0.07 0.00 -0.04 9 1 -0.13 0.03 0.26 0.08 0.01 0.04 -0.13 0.03 -0.03 10 1 -0.00 -0.02 -0.32 0.05 0.05 -0.04 -0.10 -0.04 -0.00 11 1 0.04 -0.04 -0.47 0.03 0.08 -0.01 -0.14 -0.02 0.05 12 1 -0.03 -0.00 0.17 -0.05 0.02 0.02 -0.05 -0.03 -0.02 13 6 -0.02 0.01 -0.09 0.22 0.16 -0.00 0.04 0.17 -0.00 14 1 0.02 -0.05 -0.24 0.43 0.01 0.04 0.16 0.08 0.07 15 1 0.08 -0.19 -0.14 0.22 0.35 -0.03 0.04 0.32 -0.03 16 1 -0.11 0.24 -0.22 0.25 0.30 -0.02 0.05 0.20 -0.00 17 8 0.16 -0.05 -0.08 -0.00 -0.07 -0.08 0.11 0.04 0.04 18 6 0.03 -0.01 0.00 -0.17 0.05 0.06 0.18 -0.05 -0.13 19 1 0.07 0.01 0.04 -0.14 0.12 0.11 0.00 -0.17 -0.31 20 1 0.01 -0.03 -0.00 -0.06 0.15 0.16 0.20 -0.05 -0.18 21 1 0.00 -0.04 0.03 -0.36 0.08 0.04 0.42 0.05 -0.21 22 1 0.13 -0.02 -0.07 0.01 -0.21 0.03 0.02 -0.25 0.25 10 11 12 A A A Frequencies -- 437.5032 460.5876 469.4884 Red. masses -- 2.5022 2.8650 1.4096 Frc consts -- 0.2822 0.3581 0.1831 IR Inten -- 5.1964 3.4468 71.9042 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 -0.01 -0.01 0.03 -0.00 -0.00 0.02 -0.05 2 7 0.05 -0.06 0.03 -0.02 0.08 -0.06 0.01 -0.07 0.10 3 6 0.03 0.12 0.08 -0.05 -0.05 0.12 0.01 0.02 0.06 4 6 0.06 0.12 0.05 -0.07 -0.06 0.21 -0.01 0.03 0.04 5 6 0.12 0.00 -0.05 -0.02 -0.00 -0.16 0.01 0.00 -0.04 6 6 0.01 -0.08 0.05 -0.01 0.05 0.02 -0.02 -0.02 0.03 7 6 -0.05 -0.05 0.01 -0.01 0.04 0.11 -0.01 -0.02 0.01 8 6 -0.03 0.09 -0.08 0.04 -0.04 -0.16 0.00 0.00 -0.04 9 1 -0.10 0.13 -0.22 0.16 -0.09 -0.48 -0.03 0.02 -0.11 10 1 -0.13 -0.10 0.00 0.01 0.07 0.16 -0.01 -0.02 0.00 11 1 0.02 -0.16 0.10 -0.00 0.08 -0.06 -0.02 -0.02 0.05 12 1 0.24 -0.05 -0.15 -0.02 0.01 -0.52 0.06 -0.02 -0.12 13 6 -0.11 0.01 -0.02 0.07 -0.03 0.00 -0.02 0.02 -0.01 14 1 -0.29 0.13 -0.09 0.21 -0.15 -0.05 -0.03 0.03 -0.03 15 1 -0.08 -0.21 -0.01 0.18 -0.08 -0.07 -0.01 -0.01 -0.02 16 1 -0.17 -0.06 -0.05 -0.02 0.22 -0.12 -0.04 0.04 -0.03 17 8 0.01 -0.03 -0.07 0.04 -0.01 0.02 0.03 -0.00 -0.03 18 6 -0.05 0.03 0.03 0.01 -0.01 -0.02 -0.01 -0.01 0.00 19 1 -0.10 0.08 0.03 0.01 -0.04 -0.03 0.08 0.00 0.07 20 1 0.09 0.15 0.11 -0.04 -0.06 -0.05 -0.09 -0.06 -0.00 21 1 -0.21 0.09 -0.03 0.08 -0.02 -0.01 -0.03 -0.08 0.06 22 1 0.21 -0.42 0.34 0.01 -0.17 0.18 -0.03 0.69 -0.65 13 14 15 A A A Frequencies -- 520.7900 544.1161 579.6925 Red. masses -- 4.4036 3.5899 4.7500 Frc consts -- 0.7037 0.6262 0.9405 IR Inten -- 11.4408 1.2138 9.1944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 0.04 0.04 0.04 -0.09 -0.10 0.12 0.01 2 7 -0.13 0.00 0.04 0.08 0.09 -0.04 -0.09 0.06 -0.02 3 6 -0.12 0.02 0.11 0.02 -0.03 0.23 -0.02 0.02 -0.01 4 6 0.11 -0.07 -0.09 -0.03 -0.00 -0.13 -0.10 0.07 -0.02 5 6 0.10 0.04 -0.03 -0.06 -0.01 -0.13 -0.04 -0.18 -0.00 6 6 0.06 0.06 0.13 -0.12 0.00 0.18 0.14 -0.11 0.03 7 6 -0.05 0.13 -0.13 0.06 -0.06 -0.17 0.23 -0.14 0.05 8 6 -0.09 0.08 0.04 0.02 -0.08 0.10 0.17 0.07 0.03 9 1 -0.00 0.04 0.04 0.02 -0.08 -0.03 0.17 0.06 0.02 10 1 -0.08 0.08 -0.30 0.19 -0.01 -0.47 0.15 -0.20 0.02 11 1 0.04 -0.05 0.28 -0.16 0.07 0.37 0.12 0.10 0.02 12 1 0.02 0.08 -0.04 -0.02 -0.02 -0.22 0.02 -0.21 0.02 13 6 0.08 -0.16 0.03 -0.02 0.06 0.00 -0.16 0.18 -0.04 14 1 -0.04 -0.07 0.09 0.04 0.04 0.12 -0.16 0.18 -0.04 15 1 0.02 -0.14 0.08 -0.10 0.26 0.04 -0.15 0.16 -0.04 16 1 0.11 -0.34 0.10 0.08 -0.05 0.10 -0.16 0.18 -0.04 17 8 0.23 0.02 -0.01 -0.05 -0.06 -0.02 0.13 0.00 0.05 18 6 -0.11 -0.08 -0.10 0.03 0.03 0.04 -0.14 -0.05 -0.07 19 1 -0.23 -0.21 -0.24 0.20 0.09 0.18 -0.13 -0.18 -0.13 20 1 -0.20 -0.17 -0.23 -0.03 0.00 0.09 -0.34 -0.22 -0.21 21 1 0.19 -0.06 -0.11 -0.11 -0.04 0.09 0.14 -0.09 -0.03 22 1 -0.07 -0.03 0.05 0.18 -0.11 0.14 -0.10 -0.11 0.14 16 17 18 A A A Frequencies -- 629.8248 668.0724 729.0496 Red. masses -- 2.6828 5.0898 2.7056 Frc consts -- 0.6270 1.3384 0.8473 IR Inten -- 1.8155 4.4585 11.1258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.25 -0.18 0.06 0.01 -0.04 -0.01 0.02 0.02 2 7 0.02 -0.11 0.07 -0.09 -0.11 -0.08 -0.01 -0.04 -0.03 3 6 0.00 0.01 -0.02 -0.19 0.06 -0.04 0.06 -0.03 -0.18 4 6 0.03 0.01 -0.01 -0.09 -0.06 0.05 -0.00 0.03 0.20 5 6 0.03 0.03 0.03 -0.02 -0.20 -0.06 0.07 0.06 -0.12 6 6 -0.00 0.01 -0.04 0.19 -0.03 0.12 -0.03 0.01 0.09 7 6 -0.06 0.02 0.02 0.03 0.08 -0.07 0.02 -0.01 -0.16 8 6 -0.03 0.01 -0.04 -0.02 0.27 0.06 -0.02 -0.07 0.08 9 1 -0.04 0.01 0.03 0.05 0.24 0.03 -0.11 -0.05 0.60 10 1 -0.08 0.02 0.11 -0.20 -0.10 -0.27 0.02 0.04 0.17 11 1 0.00 -0.05 -0.03 0.18 0.04 0.10 -0.09 -0.04 0.45 12 1 0.01 0.03 0.09 -0.10 -0.15 -0.25 0.10 0.04 -0.14 13 6 0.01 -0.02 0.00 -0.00 -0.06 0.01 -0.02 0.04 0.03 14 1 -0.01 0.00 -0.01 0.02 -0.08 -0.01 0.01 -0.01 -0.11 15 1 0.02 -0.04 -0.00 0.03 -0.08 -0.01 0.13 -0.18 -0.06 16 1 0.00 -0.02 -0.00 -0.03 -0.00 -0.02 -0.16 0.26 -0.14 17 8 -0.00 -0.11 0.07 -0.11 -0.02 0.01 -0.00 0.01 0.03 18 6 0.00 0.03 -0.01 0.25 0.06 0.06 -0.03 -0.00 -0.01 19 1 0.44 -0.01 0.25 0.32 0.10 0.13 -0.04 -0.03 -0.03 20 1 -0.45 -0.28 -0.05 0.24 0.07 0.11 -0.05 -0.03 -0.04 21 1 0.05 -0.19 0.17 0.18 0.04 0.08 0.03 -0.01 -0.01 22 1 0.02 -0.34 0.31 -0.14 0.00 -0.18 -0.09 -0.05 0.00 19 20 21 A A A Frequencies -- 754.6930 782.8530 864.1527 Red. masses -- 1.5787 3.0986 1.6885 Frc consts -- 0.5298 1.1189 0.7429 IR Inten -- 43.4817 8.6027 0.1280 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.02 -0.01 -0.00 0.02 -0.01 -0.01 2 7 0.04 0.06 0.04 -0.10 -0.03 -0.07 0.05 0.06 0.06 3 6 -0.01 0.04 0.07 -0.09 -0.11 0.15 -0.00 -0.03 0.01 4 6 -0.04 -0.02 -0.01 0.04 -0.01 -0.03 -0.02 -0.04 -0.02 5 6 -0.07 -0.06 -0.04 0.13 0.05 0.01 -0.01 -0.05 0.09 6 6 -0.01 -0.00 -0.08 0.15 0.01 -0.06 0.08 0.01 0.07 7 6 0.02 -0.01 -0.04 -0.03 0.06 -0.01 -0.04 0.07 -0.05 8 6 0.03 0.08 -0.06 -0.04 -0.15 -0.05 -0.02 -0.04 -0.10 9 1 -0.08 0.11 0.32 0.11 -0.23 0.00 -0.08 -0.04 0.59 10 1 -0.14 -0.02 0.57 -0.08 0.08 0.38 -0.14 0.04 0.21 11 1 -0.13 0.10 0.50 0.08 -0.16 0.45 0.17 -0.05 -0.36 12 1 -0.17 -0.04 0.36 0.03 0.08 0.41 0.02 -0.04 -0.53 13 6 0.03 -0.06 0.01 -0.10 0.15 -0.03 -0.04 0.03 -0.02 14 1 0.08 -0.10 -0.01 -0.13 0.18 -0.04 0.02 0.00 0.05 15 1 0.05 -0.06 -0.00 -0.11 0.17 -0.03 -0.09 0.18 -0.01 16 1 0.02 -0.01 -0.01 -0.09 0.12 -0.02 0.03 0.02 0.03 17 8 0.01 -0.01 -0.02 -0.02 -0.00 -0.01 0.01 -0.01 -0.02 18 6 -0.01 -0.01 -0.00 0.10 0.02 0.03 -0.02 -0.01 -0.02 19 1 -0.00 0.02 0.02 0.08 0.01 0.01 0.01 0.04 0.03 20 1 0.02 0.02 0.03 0.11 0.02 0.01 0.02 0.03 0.04 21 1 -0.07 -0.00 -0.01 0.15 0.03 0.02 -0.13 -0.02 -0.02 22 1 0.12 0.03 0.04 -0.12 -0.00 -0.09 0.07 0.04 0.06 22 23 24 A A A Frequencies -- 878.8079 942.7639 966.4524 Red. masses -- 2.5227 1.6257 3.0624 Frc consts -- 1.1479 0.8514 1.6853 IR Inten -- 1.8886 0.8986 2.7858 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.00 -0.00 -0.05 -0.02 -0.03 -0.10 -0.03 -0.06 2 7 0.12 0.06 0.09 -0.06 0.05 0.06 -0.12 0.14 0.20 3 6 0.04 -0.03 -0.08 -0.02 0.01 -0.00 -0.03 0.01 -0.12 4 6 -0.05 -0.07 0.02 0.00 0.01 0.00 0.00 0.01 0.01 5 6 0.00 -0.10 -0.08 0.02 0.01 -0.09 -0.01 0.02 0.05 6 6 0.13 0.01 0.00 -0.02 0.01 0.05 0.01 0.01 -0.03 7 6 -0.10 0.12 0.03 0.01 -0.02 0.09 0.06 -0.04 -0.05 8 6 -0.07 -0.03 0.07 0.02 -0.02 -0.09 -0.02 -0.05 0.10 9 1 0.10 -0.08 -0.39 -0.09 0.00 0.51 0.12 -0.09 -0.49 10 1 -0.12 0.05 -0.39 0.16 -0.01 -0.47 0.06 0.01 0.30 11 1 0.10 -0.06 0.21 0.04 0.03 -0.29 -0.03 0.08 0.15 12 1 -0.22 -0.02 0.43 -0.09 0.03 0.51 0.06 0.01 -0.32 13 6 -0.07 0.04 0.01 0.01 0.00 0.03 0.01 0.00 0.00 14 1 0.11 -0.10 -0.04 -0.00 -0.01 -0.07 -0.04 0.04 -0.02 15 1 0.02 0.11 -0.07 0.08 -0.12 -0.02 0.01 -0.06 0.01 16 1 -0.09 0.25 -0.07 -0.07 0.08 -0.06 -0.01 -0.02 -0.01 17 8 0.02 0.00 0.00 0.01 -0.04 -0.05 0.04 -0.08 -0.12 18 6 -0.08 -0.04 -0.04 0.06 0.01 0.01 0.12 -0.01 -0.01 19 1 -0.02 0.05 0.04 0.07 0.04 0.04 0.21 0.16 0.13 20 1 -0.03 0.02 0.05 0.10 0.04 0.04 0.25 0.13 0.16 21 1 -0.29 -0.05 -0.04 0.04 0.02 0.01 -0.15 0.01 -0.02 22 1 0.09 0.06 0.09 -0.04 0.02 0.09 -0.18 0.07 0.29 25 26 27 A A A Frequencies -- 984.8598 1010.1916 1015.0041 Red. masses -- 1.3078 1.5589 1.7863 Frc consts -- 0.7474 0.9373 1.0843 IR Inten -- 0.0297 1.2503 13.0636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.05 -0.01 -0.01 -0.09 -0.02 -0.01 2 7 -0.00 0.00 0.00 0.01 0.01 0.01 0.06 0.01 0.02 3 6 0.00 0.00 -0.01 0.02 0.02 -0.01 0.05 0.00 -0.02 4 6 -0.00 0.00 0.01 -0.04 -0.04 -0.00 0.02 0.01 -0.01 5 6 -0.01 0.00 0.07 0.06 0.09 0.01 -0.05 -0.10 0.00 6 6 0.02 -0.00 -0.11 0.03 -0.00 0.00 0.00 0.01 -0.00 7 6 -0.01 0.00 0.09 -0.00 -0.07 0.00 -0.03 0.07 -0.01 8 6 0.00 -0.00 -0.04 0.01 0.03 0.01 -0.01 -0.04 0.01 9 1 -0.06 0.01 0.25 -0.09 0.08 -0.04 0.05 -0.07 -0.06 10 1 0.11 -0.01 -0.54 -0.08 -0.13 -0.01 0.01 0.11 0.01 11 1 -0.12 0.02 0.64 0.04 -0.10 0.02 -0.01 0.06 0.01 12 1 0.07 -0.01 -0.41 0.04 0.11 0.00 -0.05 -0.10 -0.06 13 6 0.00 -0.00 -0.01 -0.10 -0.08 -0.02 0.03 0.04 0.02 14 1 -0.01 0.01 0.02 0.42 -0.43 0.15 -0.16 0.16 -0.08 15 1 -0.02 0.02 0.01 -0.07 0.48 -0.11 0.05 -0.22 0.03 16 1 0.02 -0.03 0.01 0.11 0.28 0.04 -0.07 -0.07 -0.03 17 8 0.00 -0.00 -0.00 -0.00 -0.02 -0.04 -0.01 -0.04 -0.06 18 6 0.00 -0.00 -0.00 0.01 0.04 0.06 -0.00 0.09 0.12 19 1 0.00 0.01 0.00 -0.09 -0.10 -0.08 -0.19 -0.24 -0.18 20 1 0.01 0.00 0.01 -0.04 -0.05 -0.11 -0.13 -0.12 -0.24 21 1 -0.01 0.00 -0.00 0.33 0.07 0.05 0.69 0.13 0.11 22 1 -0.01 0.00 0.01 0.10 0.00 -0.00 0.22 0.01 -0.03 28 29 30 A A A Frequencies -- 1053.1173 1066.8417 1071.6801 Red. masses -- 1.7220 1.5540 2.1110 Frc consts -- 1.1252 1.0421 1.4284 IR Inten -- 5.9088 4.4895 4.0777 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.15 -0.10 0.00 -0.00 0.01 0.02 0.00 0.00 2 7 0.01 -0.03 0.00 -0.00 -0.00 -0.01 0.03 -0.02 -0.01 3 6 0.00 0.00 0.01 -0.01 -0.01 0.03 -0.01 0.03 0.01 4 6 0.00 0.00 -0.01 0.03 -0.01 -0.14 -0.02 0.02 -0.03 5 6 -0.00 -0.01 0.00 0.00 0.00 0.05 -0.06 0.08 -0.01 6 6 -0.00 0.00 -0.00 -0.03 -0.01 -0.01 0.17 0.08 0.03 7 6 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.05 -0.15 0.01 8 6 0.00 -0.00 -0.00 0.02 0.02 0.00 -0.13 -0.07 -0.02 9 1 -0.00 -0.00 0.00 0.07 -0.00 -0.02 -0.53 0.11 -0.13 10 1 0.00 0.01 0.00 -0.00 0.02 0.03 -0.09 -0.26 0.00 11 1 -0.00 0.00 -0.00 -0.02 -0.06 -0.01 0.16 0.37 0.01 12 1 0.00 -0.01 -0.00 0.09 -0.03 -0.18 -0.42 0.26 -0.12 13 6 -0.00 -0.00 0.01 -0.04 0.00 0.15 0.04 0.00 0.04 14 1 -0.00 -0.01 -0.01 0.14 -0.21 -0.28 -0.08 0.07 -0.09 15 1 0.01 -0.01 -0.01 0.39 -0.33 -0.15 0.11 -0.22 0.02 16 1 -0.01 0.02 -0.01 -0.35 0.54 -0.24 -0.08 -0.01 -0.05 17 8 -0.00 -0.02 0.02 0.00 0.01 0.00 -0.01 0.01 0.01 18 6 -0.00 -0.13 0.10 0.00 -0.00 -0.01 -0.02 0.00 0.01 19 1 -0.59 0.04 -0.20 0.03 0.01 0.01 -0.03 -0.03 -0.02 20 1 0.60 0.23 0.01 -0.01 -0.00 0.01 -0.03 -0.02 -0.03 21 1 -0.04 0.27 -0.24 -0.03 -0.01 0.00 0.03 0.00 0.00 22 1 -0.01 0.00 -0.02 0.00 0.00 -0.02 0.06 -0.02 -0.02 31 32 33 A A A Frequencies -- 1143.9225 1185.8407 1212.8075 Red. masses -- 1.7109 1.1249 2.8116 Frc consts -- 1.3190 0.9320 2.4367 IR Inten -- 9.3514 0.1103 1.5345 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 -0.11 0.00 0.01 2 7 -0.04 -0.03 -0.02 -0.00 -0.00 -0.00 -0.05 -0.03 -0.04 3 6 0.04 0.09 0.01 -0.00 0.01 0.00 0.13 0.10 0.03 4 6 0.01 0.08 -0.01 0.00 0.01 -0.00 -0.11 0.22 -0.04 5 6 0.02 -0.12 0.01 0.03 -0.02 0.01 -0.09 0.01 -0.02 6 6 0.01 0.05 -0.00 -0.01 0.06 -0.00 0.10 -0.04 0.02 7 6 0.03 0.05 0.00 -0.05 -0.03 -0.01 -0.07 0.04 -0.01 8 6 -0.08 -0.09 -0.01 0.03 -0.02 0.00 0.05 -0.11 0.01 9 1 -0.35 0.03 -0.08 0.31 -0.16 0.07 0.41 -0.28 0.08 10 1 0.44 0.34 0.09 -0.48 -0.34 -0.09 -0.27 -0.11 -0.05 11 1 -0.03 0.39 -0.02 -0.06 0.62 -0.02 0.14 -0.48 0.04 12 1 0.34 -0.28 0.08 0.30 -0.14 0.06 -0.25 0.09 -0.04 13 6 -0.04 -0.06 -0.00 -0.00 -0.00 0.00 0.04 -0.09 0.01 14 1 0.20 -0.22 0.07 0.01 -0.02 0.01 0.18 -0.19 0.05 15 1 0.00 0.14 -0.05 0.00 0.00 -0.00 0.07 -0.11 0.00 16 1 0.07 0.09 0.03 0.00 0.01 0.00 0.09 -0.10 0.05 17 8 0.00 0.01 0.02 0.00 0.00 0.00 0.02 0.02 0.03 18 6 0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.04 -0.02 -0.03 19 1 0.05 0.03 0.03 0.00 0.00 0.00 0.10 0.11 0.08 20 1 0.01 0.01 0.04 0.00 0.00 0.00 0.07 0.05 0.11 21 1 -0.06 -0.02 -0.01 -0.00 -0.00 -0.00 -0.06 -0.02 -0.01 22 1 0.01 -0.04 -0.03 0.01 0.00 -0.01 0.07 -0.04 -0.08 34 35 36 A A A Frequencies -- 1237.6585 1259.5776 1311.2252 Red. masses -- 3.0576 2.0878 1.6082 Frc consts -- 2.7595 1.9516 1.6291 IR Inten -- 33.9692 102.5821 32.3350 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.02 -0.04 -0.14 0.01 0.03 -0.06 0.01 0.01 2 7 0.03 0.04 0.06 0.11 -0.02 -0.01 0.04 0.01 -0.00 3 6 -0.20 0.05 -0.03 -0.18 0.07 -0.06 0.02 -0.13 0.00 4 6 -0.13 0.13 -0.04 -0.06 -0.05 -0.01 -0.14 0.02 -0.03 5 6 0.03 0.05 0.00 0.06 0.02 0.01 -0.02 0.06 -0.01 6 6 0.04 -0.02 0.01 -0.01 0.03 -0.00 0.04 0.01 0.01 7 6 0.04 -0.03 0.01 0.01 -0.06 0.00 0.02 0.04 0.00 8 6 -0.03 -0.06 -0.01 -0.01 -0.03 0.00 0.01 0.02 0.00 9 1 0.39 -0.28 0.10 0.24 -0.16 0.04 -0.44 0.24 -0.09 10 1 0.23 0.10 0.04 0.27 0.12 0.04 -0.17 -0.10 -0.03 11 1 0.07 -0.19 0.02 0.01 -0.06 0.00 0.06 -0.19 0.02 12 1 0.34 -0.08 0.07 0.07 0.02 0.01 0.68 -0.26 0.14 13 6 0.05 -0.06 0.01 0.02 0.00 0.00 0.05 0.00 0.01 14 1 0.07 -0.09 0.00 -0.07 0.07 -0.01 0.01 0.02 -0.01 15 1 0.04 -0.12 0.03 -0.02 -0.03 0.03 -0.01 -0.17 0.07 16 1 0.02 -0.11 0.01 -0.04 -0.02 -0.03 -0.05 -0.13 -0.03 17 8 -0.04 -0.02 -0.03 0.02 0.03 0.04 0.01 -0.00 -0.00 18 6 -0.08 0.03 0.05 0.02 -0.02 -0.03 0.01 -0.01 -0.01 19 1 -0.19 -0.22 -0.17 0.09 0.15 0.11 0.03 0.05 0.04 20 1 -0.16 -0.12 -0.24 0.08 0.08 0.16 0.04 0.03 0.05 21 1 0.07 0.03 0.02 -0.01 -0.02 -0.02 0.02 -0.00 -0.00 22 1 -0.26 0.07 0.12 0.77 -0.04 -0.19 0.01 0.01 0.01 37 38 39 A A A Frequencies -- 1324.4641 1399.1054 1415.7144 Red. masses -- 5.2867 1.2399 1.2428 Frc consts -- 5.4641 1.4300 1.4676 IR Inten -- 25.0905 30.4175 4.2165 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.02 0.03 -0.00 -0.01 -0.00 0.00 0.01 2 7 -0.09 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 3 6 0.09 0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.23 -0.20 -0.04 -0.00 -0.00 0.00 -0.01 0.02 -0.01 5 6 0.20 -0.10 0.04 0.00 -0.00 0.00 -0.01 -0.00 -0.00 6 6 -0.02 0.23 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 6 -0.19 -0.10 -0.03 -0.00 -0.00 -0.00 0.00 0.01 -0.00 8 6 0.24 -0.09 0.04 0.00 0.00 -0.00 0.01 -0.01 0.00 9 1 -0.40 0.23 -0.07 0.00 -0.00 0.00 -0.02 0.00 -0.00 10 1 0.09 0.10 0.02 0.01 0.01 0.00 -0.02 -0.01 -0.00 11 1 0.03 -0.36 0.02 -0.00 0.00 -0.00 0.00 -0.02 -0.00 12 1 -0.06 0.02 -0.04 -0.01 0.01 -0.00 0.01 -0.02 0.00 13 6 0.05 0.05 0.01 -0.00 0.00 0.00 0.08 -0.12 0.01 14 1 -0.12 0.15 -0.10 0.02 -0.01 -0.01 -0.44 0.31 0.06 15 1 -0.05 -0.17 0.10 0.01 -0.01 -0.01 -0.24 0.44 0.17 16 1 -0.17 -0.16 -0.09 0.01 -0.03 0.02 -0.21 0.50 -0.34 17 8 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 18 6 -0.00 0.01 0.01 -0.14 -0.02 -0.03 -0.01 -0.00 -0.00 19 1 -0.04 -0.06 -0.05 0.51 -0.14 0.31 0.03 -0.01 0.01 20 1 -0.05 -0.05 -0.07 0.51 0.35 -0.07 0.02 0.01 -0.01 21 1 -0.05 0.00 0.00 0.47 -0.02 -0.00 0.02 -0.00 -0.00 22 1 -0.25 -0.01 0.05 -0.04 0.00 0.01 -0.04 0.00 0.01 40 41 42 A A A Frequencies -- 1467.5550 1471.8991 1477.0386 Red. masses -- 1.6102 1.0909 1.0985 Frc consts -- 2.0433 1.3925 1.4120 IR Inten -- 69.6490 6.6815 27.0095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.02 -0.01 -0.02 0.01 -0.01 0.00 0.02 2 7 0.07 -0.00 -0.02 0.00 0.00 -0.00 0.02 -0.00 -0.00 3 6 0.03 -0.05 0.02 0.02 -0.01 0.00 -0.03 -0.00 -0.00 4 6 -0.08 0.02 -0.02 -0.02 0.00 -0.00 0.02 0.01 -0.01 5 6 0.06 0.03 0.01 0.01 0.01 0.00 0.01 -0.02 0.00 6 6 0.04 -0.09 0.01 0.01 -0.03 0.00 -0.01 0.03 -0.00 7 6 -0.10 -0.04 -0.02 -0.03 -0.01 -0.00 0.00 -0.00 0.00 8 6 -0.00 0.07 -0.00 -0.01 0.02 -0.00 0.02 -0.01 0.00 9 1 0.16 -0.00 0.04 0.06 -0.01 0.01 -0.06 0.03 -0.01 10 1 0.35 0.29 0.06 0.10 0.08 0.02 -0.05 -0.04 -0.01 11 1 -0.01 0.43 -0.01 -0.00 0.13 -0.00 -0.00 -0.07 -0.00 12 1 -0.13 0.13 -0.03 -0.02 0.03 -0.01 -0.05 0.01 -0.00 13 6 0.03 0.01 -0.01 0.01 0.01 0.00 -0.02 -0.00 -0.05 14 1 0.11 -0.04 0.11 0.05 -0.04 -0.05 0.02 0.12 0.67 15 1 -0.15 -0.14 0.14 -0.07 0.01 0.06 -0.03 -0.47 0.04 16 1 -0.12 -0.03 -0.10 -0.10 -0.07 -0.06 0.27 0.43 0.07 17 8 0.01 -0.01 -0.02 0.00 0.01 0.00 -0.00 -0.01 -0.01 18 6 0.01 0.00 -0.02 -0.00 -0.04 0.03 -0.00 -0.01 0.00 19 1 -0.10 0.03 -0.07 0.18 0.30 0.31 0.03 0.07 0.06 20 1 0.01 0.11 0.28 -0.13 -0.25 -0.40 -0.02 -0.03 -0.05 21 1 0.12 -0.19 0.15 -0.02 0.52 -0.44 0.01 0.09 -0.07 22 1 -0.43 0.05 0.08 -0.03 0.01 -0.00 -0.10 0.02 0.01 43 44 45 A A A Frequencies -- 1487.6177 1496.0084 1518.0422 Red. masses -- 1.1089 1.3290 1.6795 Frc consts -- 1.4458 1.7524 2.2804 IR Inten -- 15.7583 68.1402 166.2186 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.07 0.01 0.03 0.07 -0.01 -0.03 2 7 0.02 -0.00 -0.00 0.09 -0.01 -0.02 -0.11 0.01 0.02 3 6 -0.03 0.01 -0.00 -0.05 -0.02 0.00 0.10 -0.01 0.01 4 6 0.01 0.02 0.01 -0.02 0.05 0.00 -0.07 -0.07 -0.01 5 6 0.00 -0.02 0.00 0.03 -0.02 0.00 -0.03 0.07 -0.01 6 6 -0.01 0.03 -0.00 0.00 0.01 -0.00 0.06 -0.05 0.01 7 6 0.01 0.00 0.00 -0.03 -0.01 -0.01 -0.06 -0.04 -0.01 8 6 0.02 -0.02 0.00 0.04 -0.01 0.01 -0.03 0.05 -0.01 9 1 -0.06 0.02 -0.01 -0.08 0.05 -0.01 0.17 -0.03 0.02 10 1 -0.06 -0.05 -0.01 0.02 0.03 0.00 0.23 0.17 0.04 11 1 -0.00 -0.08 0.00 -0.00 0.04 0.00 0.04 0.17 0.00 12 1 -0.03 -0.01 -0.00 -0.07 0.03 -0.01 0.20 -0.04 0.04 13 6 -0.01 -0.01 0.01 -0.02 -0.04 0.02 -0.01 -0.02 0.00 14 1 -0.10 0.03 -0.13 -0.29 0.13 -0.22 -0.32 0.25 0.06 15 1 0.15 0.12 -0.13 0.42 0.19 -0.34 0.33 -0.05 -0.23 16 1 0.10 -0.02 0.09 0.36 0.03 0.27 0.37 0.21 0.21 17 8 -0.01 -0.01 -0.02 0.01 -0.00 -0.01 -0.01 0.01 0.01 18 6 -0.02 -0.04 -0.04 0.02 0.01 0.02 -0.01 -0.00 -0.00 19 1 -0.21 0.54 0.16 0.14 -0.18 -0.01 -0.06 0.05 -0.01 20 1 -0.24 -0.01 0.45 0.10 -0.02 -0.23 -0.05 -0.00 0.06 21 1 0.47 0.06 -0.09 -0.22 0.04 -0.02 0.07 -0.01 0.01 22 1 -0.16 0.02 0.03 -0.33 0.05 0.06 0.42 -0.06 -0.07 46 47 48 A A A Frequencies -- 1534.4453 1620.6375 1642.0998 Red. masses -- 2.1906 5.2306 5.7148 Frc consts -- 3.0390 8.0942 9.0793 IR Inten -- 9.1560 0.9323 6.7643 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.03 0.04 0.01 -0.00 -0.01 -0.02 -0.04 2 7 -0.07 0.03 0.03 -0.05 0.03 0.02 -0.02 0.02 0.01 3 6 -0.07 -0.09 -0.03 -0.07 -0.25 -0.02 0.15 -0.20 0.02 4 6 -0.05 0.12 -0.01 0.18 0.20 0.03 -0.18 0.12 -0.04 5 6 0.12 -0.02 0.03 -0.11 -0.09 -0.02 0.28 -0.18 0.06 6 6 -0.04 -0.12 -0.01 0.08 0.25 0.01 -0.13 0.21 -0.03 7 6 -0.02 0.10 -0.01 -0.24 -0.23 -0.04 0.17 -0.05 0.03 8 6 0.13 -0.05 0.03 0.13 0.11 0.02 -0.28 0.15 -0.05 9 1 -0.41 0.21 -0.09 0.01 0.17 -0.00 0.38 -0.16 0.07 10 1 -0.17 0.01 -0.03 0.39 0.21 0.07 -0.03 -0.21 -0.00 11 1 -0.10 0.36 -0.03 0.15 -0.28 0.04 -0.09 -0.31 -0.01 12 1 -0.39 0.23 -0.08 0.06 -0.17 0.02 -0.41 0.14 -0.09 13 6 0.01 -0.02 0.00 -0.01 -0.02 -0.00 0.02 -0.02 0.01 14 1 0.04 -0.05 0.00 0.16 -0.15 -0.02 -0.08 0.05 -0.02 15 1 0.02 -0.01 -0.01 -0.11 0.12 0.05 0.10 -0.02 -0.05 16 1 0.02 -0.02 0.01 -0.11 -0.04 -0.06 0.09 0.01 0.06 17 8 -0.01 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.02 18 6 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 19 1 -0.04 -0.00 -0.02 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 20 1 -0.02 0.00 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 1 0.02 -0.02 0.01 -0.01 -0.00 0.00 0.00 0.00 0.01 22 1 0.52 -0.04 -0.08 0.38 -0.02 -0.06 0.13 -0.01 -0.01 49 50 51 A A A Frequencies -- 1746.8176 3031.5306 3041.7112 Red. masses -- 8.7987 1.0361 1.0354 Frc consts -- 15.8185 5.6101 5.6438 IR Inten -- 215.5197 22.7768 9.8004 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.39 0.54 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 7 -0.06 -0.04 -0.04 0.00 -0.00 0.00 0.00 0.00 0.00 3 6 0.05 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 -0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 5 6 0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 6 -0.04 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 0.05 -0.04 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 -0.02 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 12 1 -0.03 0.02 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 13 6 0.01 0.01 0.00 -0.03 0.03 -0.02 -0.00 0.00 0.00 14 1 0.02 -0.03 -0.07 -0.31 -0.39 0.08 -0.00 -0.00 0.00 15 1 -0.00 0.02 0.01 0.41 0.08 0.55 0.00 0.00 0.00 16 1 -0.04 -0.11 0.00 0.30 -0.10 -0.42 0.00 -0.00 -0.00 17 8 -0.06 -0.23 -0.34 -0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 -0.02 -0.03 -0.04 0.00 0.00 0.00 -0.04 -0.01 -0.02 19 1 0.12 -0.02 0.06 -0.00 -0.00 0.00 0.23 0.20 -0.38 20 1 0.08 0.03 -0.05 -0.00 0.00 -0.00 0.28 -0.48 0.15 21 1 -0.24 -0.01 -0.04 0.00 -0.00 -0.00 -0.02 0.42 0.50 22 1 0.46 -0.04 -0.18 0.00 0.00 0.00 -0.00 -0.00 -0.00 52 53 54 A A A Frequencies -- 3084.8821 3105.2053 3107.2374 Red. masses -- 1.0988 1.1024 1.1019 Frc consts -- 6.1607 6.2626 6.2679 IR Inten -- 9.9808 14.2909 10.7735 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 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 9 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 12 1 -0.00 -0.01 -0.00 -0.02 -0.04 -0.00 0.00 0.00 0.00 13 6 -0.01 -0.03 -0.08 -0.07 -0.05 0.03 0.00 0.00 0.00 14 1 0.15 0.19 -0.06 0.50 0.65 -0.13 -0.01 -0.01 0.00 15 1 0.42 0.07 0.54 0.11 0.02 0.17 -0.01 -0.00 -0.01 16 1 -0.41 0.13 0.53 0.29 -0.11 -0.41 -0.00 0.00 0.00 17 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.09 -0.01 19 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.07 0.03 -0.10 20 1 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.40 0.64 -0.22 21 1 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.01 0.38 0.46 22 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 55 56 57 A A A Frequencies -- 3119.9714 3157.1365 3161.5724 Red. masses -- 1.1017 1.0862 1.0889 Frc consts -- 6.3184 6.3788 6.4126 IR Inten -- 7.9856 7.7168 2.6578 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 7 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 -0.02 -0.05 -0.00 0.02 0.05 0.00 6 6 -0.00 -0.00 0.00 0.04 0.00 0.01 -0.02 -0.00 -0.00 7 6 0.00 -0.00 -0.00 -0.02 0.03 -0.00 -0.01 0.02 -0.00 8 6 0.00 0.00 0.00 -0.02 -0.04 -0.00 -0.03 -0.06 -0.00 9 1 -0.00 -0.00 -0.00 0.22 0.47 0.02 0.31 0.65 0.03 10 1 -0.00 0.00 -0.00 0.20 -0.30 0.05 0.14 -0.21 0.03 11 1 0.00 0.00 0.00 -0.43 -0.05 -0.08 0.21 0.02 0.04 12 1 -0.00 -0.00 -0.00 0.26 0.57 0.03 -0.25 -0.54 -0.03 13 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 -0.00 -0.00 0.00 0.02 0.03 -0.01 -0.02 -0.02 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.01 -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 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.03 0.02 -0.09 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 -0.42 -0.36 0.66 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 1 0.11 -0.17 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 1 -0.01 0.30 0.33 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 58 59 60 A A A Frequencies -- 3174.1565 3187.8311 3612.9920 Red. masses -- 1.0918 1.0970 1.0764 Frc consts -- 6.4809 6.5681 8.2782 IR Inten -- 20.2553 15.5643 22.2332 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 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.05 -0.05 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 -0.02 -0.04 -0.00 -0.01 -0.02 -0.00 0.00 -0.00 0.00 6 6 -0.05 -0.00 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.00 7 6 0.03 -0.04 0.01 -0.04 0.05 -0.01 -0.00 -0.00 -0.00 8 6 -0.01 -0.03 -0.00 0.01 0.02 0.00 0.00 -0.00 0.00 9 1 0.16 0.33 0.01 -0.11 -0.23 -0.01 -0.00 0.00 -0.00 10 1 -0.30 0.43 -0.07 0.40 -0.59 0.09 0.00 -0.00 -0.00 11 1 0.61 0.06 0.11 0.59 0.06 0.11 -0.00 0.00 -0.00 12 1 0.18 0.40 0.02 0.09 0.20 0.01 0.00 0.00 -0.00 13 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 14 1 0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 15 1 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 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 19 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 22 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.21 0.69 0.69 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 149.08406 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 793.606525 2391.288442 2896.279660 X 0.999842 0.011465 0.013618 Y -0.011329 0.999886 -0.009991 Z -0.013731 0.009835 0.999857 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10914 0.03622 0.02991 Rotational constants (GHZ): 2.27410 0.75471 0.62312 Zero-point vibrational energy 477152.6 (Joules/Mol) 114.04222 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 62.84 107.63 128.30 164.66 217.95 (Kelvin) 291.07 412.12 436.22 490.53 629.47 662.68 675.49 749.30 782.86 834.05 906.18 961.21 1048.94 1085.83 1126.35 1243.32 1264.41 1356.43 1390.51 1416.99 1453.44 1460.36 1515.20 1534.95 1541.91 1645.85 1706.16 1744.96 1780.71 1812.25 1886.56 1905.61 2013.00 2036.90 2111.48 2117.73 2125.13 2140.35 2152.42 2184.12 2207.72 2331.74 2362.62 2513.28 4361.70 4376.34 4438.46 4467.70 4470.62 4488.94 4542.42 4548.80 4566.90 4586.58 5198.29 Zero-point correction= 0.181738 (Hartree/Particle) Thermal correction to Energy= 0.192552 Thermal correction to Enthalpy= 0.193496 Thermal correction to Gibbs Free Energy= 0.144680 Sum of electronic and zero-point Energies= -479.545059 Sum of electronic and thermal Energies= -479.534245 Sum of electronic and thermal Enthalpies= -479.533301 Sum of electronic and thermal Free Energies= -479.582117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.828 40.173 102.742 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 30.087 Vibrational 119.051 34.211 31.747 Vibration 1 0.595 1.980 5.085 Vibration 2 0.599 1.966 4.023 Vibration 3 0.602 1.957 3.678 Vibration 4 0.607 1.937 3.192 Vibration 5 0.619 1.901 2.654 Vibration 6 0.639 1.837 2.112 Vibration 7 0.684 1.699 1.495 Vibration 8 0.695 1.668 1.399 Vibration 9 0.720 1.594 1.208 Vibration 10 0.798 1.388 0.834 Vibration 11 0.818 1.337 0.764 Vibration 12 0.827 1.318 0.739 Vibration 13 0.876 1.204 0.608 Vibration 14 0.899 1.153 0.556 Vibration 15 0.936 1.075 0.486 Q Log10(Q) Ln(Q) Total Bot 0.283122D-66 -66.548026 -153.232492 Total V=0 0.111046D+18 17.045504 39.248722 Vib (Bot) 0.471508D-80 -80.326511 -184.958627 Vib (Bot) 1 0.473616D+01 0.675426 1.555227 Vib (Bot) 2 0.275528D+01 0.440165 1.013518 Vib (Bot) 3 0.230602D+01 0.362863 0.835523 Vib (Bot) 4 0.178790D+01 0.252342 0.581040 Vib (Bot) 5 0.133799D+01 0.126454 0.291172 Vib (Bot) 6 0.984736D+00 -0.006680 -0.015381 Vib (Bot) 7 0.668909D+00 -0.174633 -0.402108 Vib (Bot) 8 0.626127D+00 -0.203338 -0.468202 Vib (Bot) 9 0.544310D+00 -0.264154 -0.608237 Vib (Bot) 10 0.395914D+00 -0.402399 -0.926557 Vib (Bot) 11 0.369105D+00 -0.432850 -0.996675 Vib (Bot) 12 0.359427D+00 -0.444390 -1.023245 Vib (Bot) 13 0.309715D+00 -0.509037 -1.172102 Vib (Bot) 14 0.290043D+00 -0.537537 -1.237725 Vib (Bot) 15 0.262948D+00 -0.580131 -1.335800 Vib (V=0) 0.184935D+04 3.267018 7.522588 Vib (V=0) 1 0.526248D+01 0.721190 1.660602 Vib (V=0) 2 0.330028D+01 0.518550 1.194007 Vib (V=0) 3 0.285960D+01 0.456306 1.050683 Vib (V=0) 4 0.235650D+01 0.372267 0.857176 Vib (V=0) 5 0.192837D+01 0.285190 0.656673 Vib (V=0) 6 0.160440D+01 0.205313 0.472752 Vib (V=0) 7 0.133513D+01 0.125523 0.289027 Vib (V=0) 8 0.130127D+01 0.114368 0.263341 Vib (V=0) 9 0.123910D+01 0.093107 0.214388 Vib (V=0) 10 0.113777D+01 0.056054 0.129069 Vib (V=0) 11 0.112148D+01 0.049792 0.114650 Vib (V=0) 12 0.111578D+01 0.047579 0.109556 Vib (V=0) 13 0.108815D+01 0.036690 0.084481 Vib (V=0) 14 0.107804D+01 0.032633 0.075140 Vib (V=0) 15 0.106493D+01 0.027319 0.062905 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.715485D+08 7.854601 18.085887 Rotational 0.839237D+06 5.923884 13.640248 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015688 0.000000064 0.000024872 2 7 0.000035428 -0.000000449 -0.000008810 3 6 -0.000024602 -0.000011551 -0.000027369 4 6 -0.000008429 0.000000265 0.000007839 5 6 0.000005809 0.000008128 0.000006639 6 6 0.000004663 -0.000012816 0.000001512 7 6 -0.000009980 0.000007456 -0.000009948 8 6 0.000011381 0.000008480 0.000018684 9 1 0.000000236 0.000000988 -0.000002933 10 1 -0.000001542 -0.000000766 0.000001197 11 1 0.000000289 -0.000000819 -0.000001841 12 1 0.000000200 -0.000001347 -0.000001292 13 6 0.000009832 0.000005882 -0.000002405 14 1 -0.000001861 -0.000000162 0.000001707 15 1 -0.000003511 0.000000461 -0.000001831 16 1 -0.000005370 -0.000001833 -0.000001421 17 8 0.000007745 -0.000004893 -0.000004492 18 6 -0.000002890 0.000001424 -0.000001009 19 1 -0.000001541 0.000001981 0.000000892 20 1 0.000002354 0.000001363 -0.000001256 21 1 -0.000000858 -0.000000010 -0.000000688 22 1 -0.000001662 -0.000001846 0.000001952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035428 RMS 0.000008972 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025098 RMS 0.000004543 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00015 0.00150 0.00419 0.00864 0.01526 Eigenvalues --- 0.01677 0.01711 0.02016 0.02058 0.02344 Eigenvalues --- 0.02427 0.02670 0.02778 0.02898 0.04185 Eigenvalues --- 0.05296 0.05668 0.05736 0.05895 0.10957 Eigenvalues --- 0.11660 0.11974 0.12149 0.12197 0.12327 Eigenvalues --- 0.12568 0.13777 0.13994 0.14397 0.15153 Eigenvalues --- 0.17609 0.18956 0.19417 0.19633 0.20753 Eigenvalues --- 0.22230 0.22644 0.24281 0.30404 0.31744 Eigenvalues --- 0.33057 0.33206 0.33657 0.33796 0.34077 Eigenvalues --- 0.34519 0.34546 0.35171 0.35519 0.35630 Eigenvalues --- 0.35750 0.35954 0.40926 0.41543 0.44639 Eigenvalues --- 0.46035 0.46691 0.48048 0.50780 0.81133 Angle between quadratic step and forces= 83.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00384818 RMS(Int)= 0.00002014 Iteration 2 RMS(Cart)= 0.00002088 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59923 -0.00002 0.00000 -0.00008 -0.00008 2.59915 R2 2.29821 0.00001 0.00000 0.00002 0.00002 2.29823 R3 2.86887 0.00000 0.00000 0.00002 0.00002 2.86890 R4 2.69825 -0.00003 0.00000 -0.00006 -0.00006 2.69820 R5 1.90540 0.00000 0.00000 0.00001 0.00001 1.90540 R6 2.65135 -0.00001 0.00000 -0.00003 -0.00003 2.65133 R7 2.63551 0.00001 0.00000 0.00004 0.00004 2.63556 R8 2.64013 0.00001 0.00000 0.00002 0.00002 2.64015 R9 2.84151 -0.00000 0.00000 -0.00000 -0.00000 2.84150 R10 2.62506 -0.00001 0.00000 -0.00003 -0.00003 2.62503 R11 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R12 2.62626 0.00001 0.00000 0.00003 0.00003 2.62630 R13 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R14 2.62252 -0.00001 0.00000 -0.00003 -0.00003 2.62249 R15 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R16 2.04923 0.00000 0.00000 0.00000 0.00000 2.04924 R17 2.06092 -0.00000 0.00000 -0.00000 -0.00000 2.06091 R18 2.06542 0.00000 0.00000 0.00001 0.00001 2.06543 R19 2.06323 -0.00000 0.00000 -0.00001 -0.00001 2.06322 R20 2.06005 0.00000 0.00000 0.00014 0.00014 2.06018 R21 2.06284 -0.00000 0.00000 -0.00012 -0.00012 2.06272 R22 2.06200 0.00000 0.00000 -0.00002 -0.00002 2.06197 A1 2.14884 -0.00000 0.00000 0.00000 0.00000 2.14885 A2 2.00818 0.00000 0.00000 0.00012 0.00012 2.00831 A3 2.12597 -0.00000 0.00000 -0.00011 -0.00011 2.12586 A4 2.18529 0.00001 0.00000 0.00007 0.00007 2.18536 A5 2.03535 -0.00001 0.00000 -0.00002 -0.00002 2.03534 A6 2.02792 -0.00001 0.00000 -0.00003 -0.00003 2.02790 A7 2.11821 0.00000 0.00000 0.00001 0.00001 2.11822 A8 2.05850 0.00000 0.00000 0.00000 0.00000 2.05850 A9 2.10561 -0.00000 0.00000 -0.00002 -0.00002 2.10559 A10 2.04985 0.00000 0.00000 0.00001 0.00001 2.04986 A11 2.13360 -0.00001 0.00000 -0.00003 -0.00003 2.13357 A12 2.09960 0.00000 0.00000 0.00002 0.00002 2.09962 A13 2.13044 0.00000 0.00000 0.00000 0.00000 2.13044 A14 2.06824 -0.00000 0.00000 -0.00002 -0.00002 2.06822 A15 2.08439 0.00000 0.00000 0.00002 0.00002 2.08441 A16 2.08955 -0.00000 0.00000 -0.00001 -0.00001 2.08955 A17 2.09362 -0.00000 0.00000 0.00000 0.00000 2.09362 A18 2.09999 0.00000 0.00000 0.00001 0.00001 2.10000 A19 2.08265 0.00000 0.00000 0.00000 0.00000 2.08266 A20 2.10565 0.00000 0.00000 0.00000 0.00000 2.10565 A21 2.09481 -0.00000 0.00000 -0.00000 -0.00000 2.09481 A22 2.10797 0.00000 0.00000 0.00001 0.00001 2.10798 A23 2.07784 -0.00000 0.00000 -0.00003 -0.00003 2.07781 A24 2.09728 0.00000 0.00000 0.00002 0.00002 2.09730 A25 1.93026 -0.00000 0.00000 0.00001 0.00001 1.93027 A26 1.93999 -0.00000 0.00000 -0.00002 -0.00002 1.93997 A27 1.93443 0.00000 0.00000 0.00003 0.00003 1.93446 A28 1.88936 0.00000 0.00000 -0.00000 -0.00000 1.88936 A29 1.90013 0.00000 0.00000 0.00005 0.00005 1.90017 A30 1.86778 -0.00000 0.00000 -0.00006 -0.00006 1.86772 A31 1.89447 0.00000 0.00000 -0.00004 -0.00004 1.89443 A32 1.89506 -0.00000 0.00000 -0.00008 -0.00008 1.89498 A33 1.98811 0.00000 0.00000 0.00015 0.00015 1.98826 A34 1.87671 0.00000 0.00000 -0.00017 -0.00017 1.87654 A35 1.90926 -0.00000 0.00000 -0.00024 -0.00024 1.90902 A36 1.89712 0.00000 0.00000 0.00036 0.00036 1.89749 D1 0.10136 0.00000 0.00000 0.00054 0.00054 0.10191 D2 2.95157 0.00000 0.00000 0.00063 0.00063 2.95220 D3 -3.06038 0.00000 0.00000 0.00134 0.00134 -3.05904 D4 -0.21017 0.00000 0.00000 0.00142 0.00142 -0.20875 D5 2.26485 -0.00000 0.00000 -0.01211 -0.01211 2.25274 D6 -1.98315 -0.00000 0.00000 -0.01237 -0.01237 -1.99552 D7 0.13329 -0.00000 0.00000 -0.01187 -0.01187 0.12142 D8 -0.89660 -0.00000 0.00000 -0.01132 -0.01132 -0.90792 D9 1.13859 -0.00000 0.00000 -0.01159 -0.01159 1.12700 D10 -3.02816 -0.00000 0.00000 -0.01109 -0.01109 -3.03925 D11 -1.12264 -0.00000 0.00000 -0.00032 -0.00032 -1.12297 D12 2.06343 0.00000 0.00000 -0.00027 -0.00027 2.06317 D13 2.30923 -0.00000 0.00000 -0.00041 -0.00041 2.30882 D14 -0.78788 0.00000 0.00000 -0.00035 -0.00035 -0.78823 D15 -3.11970 0.00000 0.00000 0.00007 0.00007 -3.11963 D16 0.00421 0.00000 0.00000 0.00013 0.00013 0.00434 D17 -0.02378 -0.00000 0.00000 0.00001 0.00001 -0.02377 D18 3.10013 0.00000 0.00000 0.00007 0.00007 3.10020 D19 3.10624 -0.00000 0.00000 -0.00007 -0.00007 3.10616 D20 -0.05054 -0.00000 0.00000 -0.00010 -0.00010 -0.05065 D21 0.00879 -0.00000 0.00000 -0.00002 -0.00002 0.00878 D22 3.13520 -0.00000 0.00000 -0.00005 -0.00005 3.13515 D23 0.01976 0.00000 0.00000 0.00003 0.00003 0.01979 D24 -3.13876 0.00000 0.00000 0.00003 0.00003 -3.13873 D25 -3.10451 -0.00000 0.00000 -0.00003 -0.00003 -3.10454 D26 0.02015 -0.00000 0.00000 -0.00004 -0.00004 0.02012 D27 -2.87628 0.00000 0.00000 -0.00007 -0.00007 -2.87636 D28 -0.77706 -0.00000 0.00000 -0.00008 -0.00008 -0.77714 D29 1.29781 -0.00000 0.00000 -0.00016 -0.00016 1.29765 D30 0.24713 0.00000 0.00000 -0.00001 -0.00001 0.24713 D31 2.34636 0.00000 0.00000 -0.00002 -0.00002 2.34634 D32 -1.86196 -0.00000 0.00000 -0.00009 -0.00009 -1.86205 D33 -0.00035 -0.00000 0.00000 -0.00006 -0.00006 -0.00042 D34 3.13385 -0.00000 0.00000 -0.00000 -0.00000 3.13385 D35 -3.12486 -0.00000 0.00000 -0.00006 -0.00006 -3.12492 D36 0.00934 0.00000 0.00000 0.00000 0.00000 0.00935 D37 -0.01539 0.00000 0.00000 0.00006 0.00006 -0.01533 D38 3.13915 -0.00000 0.00000 -0.00001 -0.00001 3.13914 D39 3.13362 -0.00000 0.00000 -0.00001 -0.00001 3.13361 D40 0.00497 -0.00000 0.00000 -0.00007 -0.00007 0.00490 D41 0.01124 -0.00000 0.00000 -0.00002 -0.00002 0.01122 D42 -3.11500 0.00000 0.00000 0.00001 0.00001 -3.11499 D43 3.13996 0.00000 0.00000 0.00005 0.00005 3.14001 D44 0.01373 0.00000 0.00000 0.00008 0.00008 0.01381 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.019027 0.001800 NO RMS Displacement 0.003848 0.001200 NO Predicted change in Energy=-7.018218D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3754 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2162 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5182 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4278 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0083 -DE/DX = 0.0 ! ! R6 R(3,4) 1.403 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3947 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3971 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5037 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3891 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0843 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3898 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0834 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3878 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0844 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0906 -DE/DX = 0.0 ! ! R18 R(13,15) 1.093 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0918 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0902 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0915 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0911 -DE/DX = 0.0 ! ! A1 A(2,1,17) 123.12 -DE/DX = 0.0 ! ! A2 A(2,1,18) 115.0675 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.8029 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.2118 -DE/DX = 0.0 ! ! A5 A(1,2,22) 116.6162 -DE/DX = 0.0 ! ! A6 A(3,2,22) 116.1899 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.3653 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.9433 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.6416 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.4485 -DE/DX = 0.0 ! ! A11 A(3,4,13) 122.2447 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.2991 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.065 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.5003 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.4276 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.7221 -DE/DX = 0.0 ! ! A17 A(5,6,11) 119.9556 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.3209 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.3275 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.6447 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.0237 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.7781 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.0498 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.1664 -DE/DX = 0.0 ! ! A25 A(4,13,14) 110.5965 -DE/DX = 0.0 ! ! A26 A(4,13,15) 111.1522 -DE/DX = 0.0 ! ! A27 A(4,13,16) 110.8366 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.2523 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.8719 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.0125 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.5426 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.5741 -DE/DX = 0.0 ! ! A33 A(1,18,21) 113.9192 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.5178 -DE/DX = 0.0 ! ! A35 A(19,18,21) 109.3788 -DE/DX = 0.0 ! ! A36 A(20,18,21) 108.7179 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 5.8389 -DE/DX = 0.0 ! ! D2 D(17,1,2,22) 169.1484 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -175.2701 -DE/DX = 0.0 ! ! D4 D(18,1,2,22) -11.9606 -DE/DX = 0.0 ! ! D5 D(2,1,18,19) 129.0727 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -114.3348 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) 6.9568 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -52.0202 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 64.5724 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) -174.1361 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -64.3413 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) 118.2108 -DE/DX = 0.0 ! ! D13 D(22,2,3,4) 132.2858 -DE/DX = 0.0 ! ! D14 D(22,2,3,8) -45.1621 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -178.7416 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) 0.2489 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) -1.3621 -DE/DX = 0.0 ! ! D18 D(8,3,4,13) 177.6284 -DE/DX = 0.0 ! ! D19 D(2,3,8,7) 177.9701 -DE/DX = 0.0 ! ! D20 D(2,3,8,9) -2.9017 -DE/DX = 0.0 ! ! D21 D(4,3,8,7) 0.5029 -DE/DX = 0.0 ! ! D22 D(4,3,8,9) 179.631 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.1339 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8362 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) -177.8772 -DE/DX = 0.0 ! ! D26 D(13,4,5,12) 1.1527 -DE/DX = 0.0 ! ! D27 D(3,4,13,14) -164.8031 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -44.5271 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 74.3498 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) 14.1593 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 134.4353 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -106.6878 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) -0.0239 -DE/DX = 0.0 ! ! D34 D(4,5,6,11) 179.5566 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) -179.045 -DE/DX = 0.0 ! ! D36 D(12,5,6,11) 0.5355 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) -0.8785 -DE/DX = 0.0 ! ! D38 D(5,6,7,10) 179.8596 -DE/DX = 0.0 ! ! D39 D(11,6,7,8) 179.5426 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) 0.2808 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.6429 -DE/DX = 0.0 ! ! D42 D(6,7,8,9) -178.4755 -DE/DX = 0.0 ! ! D43 D(10,7,8,3) 179.9095 -DE/DX = 0.0 ! ! D44 D(10,7,8,9) 0.7911 -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 0.129981D+01 0.330378D+01 0.110202D+02 x -0.101192D+01 -0.257204D+01 -0.857941D+01 y 0.474840D-01 0.120692D+00 0.402586D+00 z 0.814407D+00 0.207002D+01 0.690483D+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 0.118309D+03 0.175316D+02 0.195065D+02 aniso 0.627208D+02 0.929426D+01 0.103413D+02 xx 0.121967D+03 0.180736D+02 0.201096D+02 yx -0.987397D+01 -0.146317D+01 -0.162800D+01 yy 0.108735D+03 0.161129D+02 0.179280D+02 zx 0.295749D+02 0.438255D+01 0.487624D+01 zy 0.164046D+02 0.243091D+01 0.270475D+01 zz 0.124225D+03 0.184083D+02 0.204820D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00217477 0.00957122 0.00162006 7 2.02249863 -0.11626089 1.63209533 6 4.61820967 -0.12117584 0.89533358 6 5.64257942 -2.10375254 -0.53635570 6 8.21230158 -1.97594855 -1.12836931 6 9.73444859 -0.00019857 -0.30957731 6 8.69823375 1.92531673 1.14504044 6 6.14237837 1.86068302 1.72903856 1 5.29744340 3.37366551 2.82280753 1 9.86003500 3.47716941 1.80212920 1 11.72318676 0.02719896 -0.79524773 1 9.03650403 -3.48871690 -2.23790725 6 4.08436820 -4.32279275 -1.38606547 1 5.29978034 -5.86394522 -2.01455313 1 2.88948901 -5.02462797 0.14548934 1 2.82968389 -3.78856664 -2.93438221 8 0.22703628 -0.06293443 -2.28441061 6 -2.56768411 0.19616736 1.26314504 1 -3.60038435 1.76522725 0.41734419 1 -3.62337491 -1.53020821 0.86259879 1 -2.47859706 0.45740734 3.30658479 1 1.66847167 0.27885714 3.46214633 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.129981D+01 0.330378D+01 0.110202D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.129981D+01 0.330378D+01 0.110202D+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 0.118309D+03 0.175316D+02 0.195065D+02 aniso 0.627208D+02 0.929426D+01 0.103413D+02 xx 0.152452D+03 0.225910D+02 0.251359D+02 yx 0.598698D+01 0.887179D+00 0.987120D+00 yy 0.107180D+03 0.158824D+02 0.176715D+02 zx -0.465187D+01 -0.689336D+00 -0.766990D+00 zy 0.185530D+02 0.274928D+01 0.305898D+01 zz 0.952959D+02 0.141214D+02 0.157122D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C9H11N1O1\ANZOVINO\22-M ay-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C9H11ON 2-methylacetanilide\\0,1\C,0.0001431531,0.0051 121584,0.0012480684\N,-0.0019939049,-0.0112074626,1.3766023864\C,1.163 2515992,-0.0040317975,2.2017782819\C,2.0748111624,-1.0705042277,2.1874 243161\C,3.1730241548,-0.990596589,3.0473207386\C,3.3593313083,0.08398 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entry for this job was punched. SIGN SEEN IN A RESTAURANT- WE RESERVE THE RIGHT TO SERVE REFUSE TO ANYONE. Job cpu time: 0 days 1 hours 26 minutes 1.8 seconds. Elapsed time: 0 days 0 hours 5 minutes 24.9 seconds. File lengths (MBytes): RWF= 242 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Fri May 22 11:57:36 2026.