Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556585/Gau-30233.inp" -scrdir="/scratch/webmo-13362/556585/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 30234. 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 31-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connecti vity ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=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; ------------------------------ C14H16N3(+1) ortho azo arenium ------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 6 A6 1 D5 0 H 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 N 2 B10 1 A9 6 D8 0 C 11 B11 2 A10 1 D9 0 H 12 B12 11 A11 2 D10 0 H 12 B13 11 A12 2 D11 0 H 12 B14 11 A13 2 D12 0 C 11 B15 2 A14 1 D13 0 H 16 B16 11 A15 2 D14 0 H 16 B17 11 A16 2 D15 0 H 16 B18 11 A17 2 D16 0 H 1 B19 2 A18 3 D17 0 N 1 B20 2 A19 3 D18 0 N 21 B21 1 A20 2 D19 0 C 22 B22 21 A21 1 D20 0 C 23 B23 22 A22 21 D21 0 C 24 B24 23 A23 22 D22 0 C 25 B25 24 A24 23 D23 0 C 26 B26 25 A25 24 D24 0 C 27 B27 26 A26 25 D25 0 H 28 B28 27 A27 26 D26 0 H 27 B29 26 A28 25 D27 0 H 26 B30 25 A29 24 D28 0 H 25 B31 24 A30 23 D29 0 H 24 B32 23 A31 22 D30 0 Variables: B1 1.51286 B2 1.42537 B3 1.36188 B4 1.43775 B5 1.49398 B6 1.08296 B7 1.08201 B8 1.08412 B9 1.079 B10 1.31765 B11 1.47011 B12 1.08955 B13 1.09107 B14 1.08383 B15 1.47529 B16 1.09116 B17 1.0887 B18 1.0858 B19 1.0965 B20 1.51584 B21 1.2412 B22 1.41445 B23 1.40228 B24 1.38303 B25 1.39804 B26 1.39058 B27 1.38838 B28 1.08274 B29 1.08247 B30 1.08313 B31 1.08291 B32 1.08155 A1 118.81886 A2 120.4586 A3 123.26559 A4 115.3321 A5 115.27297 A6 121.28502 A7 118.3837 A8 120.34828 A9 119.72851 A10 124.23559 A11 108.15686 A12 109.78635 A13 111.66841 A14 121.32284 A15 110.55961 A16 110.48747 A17 108.38476 A18 109.67212 A19 108.47106 A20 111.02773 A21 116.97187 A22 124.40835 A23 119.11698 A24 120.3197 A25 120.46119 A26 119.697 A27 121.35398 A28 120.2497 A29 119.66885 A30 119.87508 A31 119.89282 D1 -2.85699 D2 -0.02988 D3 4.46354 D4 178.14789 D5 -179.07868 D6 -179.59604 D7 178.10925 D8 -176.64321 D9 4.97973 D10 136.05559 D11 -104.93694 D12 15.94375 D13 -175.55287 D14 -69.84001 D15 51.94991 D16 170.80976 D17 125.83274 D18 -116.13755 D19 -147.8634 D20 -177.70772 D21 5.4035 D22 179.89605 D23 0.01525 D24 -0.26117 D25 0.04346 D26 -179.53043 D27 -179.62605 D28 -179.84957 D29 -179.61249 D30 0.58515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5129 estimate D2E/DX2 ! ! R2 R(1,6) 1.494 estimate D2E/DX2 ! ! R3 R(1,20) 1.0965 estimate D2E/DX2 ! ! R4 R(1,21) 1.5158 estimate D2E/DX2 ! ! R5 R(2,3) 1.4254 estimate D2E/DX2 ! ! R6 R(2,11) 1.3177 estimate D2E/DX2 ! ! R7 R(3,4) 1.3619 estimate D2E/DX2 ! ! R8 R(3,10) 1.079 estimate D2E/DX2 ! ! R9 R(4,5) 1.4378 estimate D2E/DX2 ! ! R10 R(4,9) 1.0841 estimate D2E/DX2 ! ! R11 R(5,6) 1.3393 estimate D2E/DX2 ! ! R12 R(5,8) 1.082 estimate D2E/DX2 ! ! R13 R(6,7) 1.083 estimate D2E/DX2 ! ! R14 R(11,12) 1.4701 estimate D2E/DX2 ! ! R15 R(11,16) 1.4753 estimate D2E/DX2 ! ! R16 R(12,13) 1.0896 estimate D2E/DX2 ! ! R17 R(12,14) 1.0911 estimate D2E/DX2 ! ! R18 R(12,15) 1.0838 estimate D2E/DX2 ! ! R19 R(16,17) 1.0912 estimate D2E/DX2 ! ! R20 R(16,18) 1.0887 estimate D2E/DX2 ! ! R21 R(16,19) 1.0858 estimate D2E/DX2 ! ! R22 R(21,22) 1.2412 estimate D2E/DX2 ! ! R23 R(22,23) 1.4145 estimate D2E/DX2 ! ! R24 R(23,24) 1.4023 estimate D2E/DX2 ! ! R25 R(23,28) 1.3973 estimate D2E/DX2 ! ! R26 R(24,25) 1.383 estimate D2E/DX2 ! ! R27 R(24,33) 1.0815 estimate D2E/DX2 ! ! R28 R(25,26) 1.398 estimate D2E/DX2 ! ! R29 R(25,32) 1.0829 estimate D2E/DX2 ! ! R30 R(26,27) 1.3906 estimate D2E/DX2 ! ! R31 R(26,31) 1.0831 estimate D2E/DX2 ! ! R32 R(27,28) 1.3884 estimate D2E/DX2 ! ! R33 R(27,30) 1.0825 estimate D2E/DX2 ! ! R34 R(28,29) 1.0827 estimate D2E/DX2 ! ! A1 A(2,1,6) 115.3321 estimate D2E/DX2 ! ! A2 A(2,1,20) 109.6721 estimate D2E/DX2 ! ! A3 A(2,1,21) 108.4711 estimate D2E/DX2 ! ! A4 A(6,1,20) 107.3976 estimate D2E/DX2 ! ! A5 A(6,1,21) 107.5085 estimate D2E/DX2 ! ! A6 A(20,1,21) 108.2432 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.8189 estimate D2E/DX2 ! ! A8 A(1,2,11) 119.7285 estimate D2E/DX2 ! ! A9 A(3,2,11) 121.4431 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.4586 estimate D2E/DX2 ! ! A11 A(2,3,10) 120.3483 estimate D2E/DX2 ! ! A12 A(4,3,10) 119.1862 estimate D2E/DX2 ! ! A13 A(3,4,5) 123.2656 estimate D2E/DX2 ! ! A14 A(3,4,9) 118.3837 estimate D2E/DX2 ! ! A15 A(5,4,9) 118.3493 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.4148 estimate D2E/DX2 ! ! A17 A(4,5,8) 119.3001 estimate D2E/DX2 ! ! A18 A(6,5,8) 121.285 estimate D2E/DX2 ! ! A19 A(1,6,5) 122.5661 estimate D2E/DX2 ! ! A20 A(1,6,7) 115.273 estimate D2E/DX2 ! ! A21 A(5,6,7) 122.138 estimate D2E/DX2 ! ! A22 A(2,11,12) 124.2356 estimate D2E/DX2 ! ! A23 A(2,11,16) 121.3228 estimate D2E/DX2 ! ! A24 A(12,11,16) 114.4397 estimate D2E/DX2 ! ! A25 A(11,12,13) 108.1569 estimate D2E/DX2 ! ! A26 A(11,12,14) 109.7864 estimate D2E/DX2 ! ! A27 A(11,12,15) 111.6684 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.1527 estimate D2E/DX2 ! ! A29 A(13,12,15) 109.1451 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.8948 estimate D2E/DX2 ! ! A31 A(11,16,17) 110.5596 estimate D2E/DX2 ! ! A32 A(11,16,18) 110.4875 estimate D2E/DX2 ! ! A33 A(11,16,19) 108.3848 estimate D2E/DX2 ! ! A34 A(17,16,18) 109.8244 estimate D2E/DX2 ! ! A35 A(17,16,19) 108.95 estimate D2E/DX2 ! ! A36 A(18,16,19) 108.5827 estimate D2E/DX2 ! ! A37 A(1,21,22) 111.0277 estimate D2E/DX2 ! ! A38 A(21,22,23) 116.9719 estimate D2E/DX2 ! ! A39 A(22,23,24) 124.4083 estimate D2E/DX2 ! ! A40 A(22,23,28) 114.9621 estimate D2E/DX2 ! ! A41 A(24,23,28) 120.6274 estimate D2E/DX2 ! ! A42 A(23,24,25) 119.117 estimate D2E/DX2 ! ! A43 A(23,24,33) 119.8928 estimate D2E/DX2 ! ! A44 A(25,24,33) 120.9865 estimate D2E/DX2 ! ! A45 A(24,25,26) 120.3197 estimate D2E/DX2 ! ! A46 A(24,25,32) 119.8751 estimate D2E/DX2 ! ! A47 A(26,25,32) 119.8042 estimate D2E/DX2 ! ! A48 A(25,26,27) 120.4612 estimate D2E/DX2 ! ! A49 A(25,26,31) 119.6689 estimate D2E/DX2 ! ! A50 A(27,26,31) 119.8687 estimate D2E/DX2 ! ! A51 A(26,27,28) 119.697 estimate D2E/DX2 ! ! A52 A(26,27,30) 120.2497 estimate D2E/DX2 ! ! A53 A(28,27,30) 120.0525 estimate D2E/DX2 ! ! A54 A(23,28,27) 119.7747 estimate D2E/DX2 ! ! A55 A(23,28,29) 118.8713 estimate D2E/DX2 ! ! A56 A(27,28,29) 121.354 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 4.4635 estimate D2E/DX2 ! ! D2 D(6,1,2,11) -176.6432 estimate D2E/DX2 ! ! D3 D(20,1,2,3) 125.8327 estimate D2E/DX2 ! ! D4 D(20,1,2,11) -55.274 estimate D2E/DX2 ! ! D5 D(21,1,2,3) -116.1375 estimate D2E/DX2 ! ! D6 D(21,1,2,11) 62.7557 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -3.5621 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 178.1479 estimate D2E/DX2 ! ! D9 D(20,1,6,5) -126.1527 estimate D2E/DX2 ! ! D10 D(20,1,6,7) 55.5572 estimate D2E/DX2 ! ! D11 D(21,1,6,5) 117.5621 estimate D2E/DX2 ! ! D12 D(21,1,6,7) -60.728 estimate D2E/DX2 ! ! D13 D(2,1,21,22) -147.8634 estimate D2E/DX2 ! ! D14 D(6,1,21,22) 86.7991 estimate D2E/DX2 ! ! D15 D(20,1,21,22) -28.929 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -2.857 estimate D2E/DX2 ! ! D17 D(1,2,3,10) 178.1093 estimate D2E/DX2 ! ! D18 D(11,2,3,4) 178.2695 estimate D2E/DX2 ! ! D19 D(11,2,3,10) -0.7642 estimate D2E/DX2 ! ! D20 D(1,2,11,12) 4.9797 estimate D2E/DX2 ! ! D21 D(1,2,11,16) -175.5529 estimate D2E/DX2 ! ! D22 D(3,2,11,12) -176.1568 estimate D2E/DX2 ! ! D23 D(3,2,11,16) 3.3106 estimate D2E/DX2 ! ! D24 D(2,3,4,5) -0.0299 estimate D2E/DX2 ! ! D25 D(2,3,4,9) -179.596 estimate D2E/DX2 ! ! D26 D(10,3,4,5) 179.015 estimate D2E/DX2 ! ! D27 D(10,3,4,9) -0.5511 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 1.1107 estimate D2E/DX2 ! ! D29 D(3,4,5,8) -178.9355 estimate D2E/DX2 ! ! D30 D(9,4,5,6) -179.323 estimate D2E/DX2 ! ! D31 D(9,4,5,8) 0.6308 estimate D2E/DX2 ! ! D32 D(4,5,6,1) 0.8741 estimate D2E/DX2 ! ! D33 D(4,5,6,7) 179.048 estimate D2E/DX2 ! ! D34 D(8,5,6,1) -179.0787 estimate D2E/DX2 ! ! D35 D(8,5,6,7) -0.9048 estimate D2E/DX2 ! ! D36 D(2,11,12,13) 136.0556 estimate D2E/DX2 ! ! D37 D(2,11,12,14) -104.9369 estimate D2E/DX2 ! ! D38 D(2,11,12,15) 15.9437 estimate D2E/DX2 ! ! D39 D(16,11,12,13) -43.4447 estimate D2E/DX2 ! ! D40 D(16,11,12,14) 75.5628 estimate D2E/DX2 ! ! D41 D(16,11,12,15) -163.5565 estimate D2E/DX2 ! ! D42 D(2,11,16,17) -69.84 estimate D2E/DX2 ! ! D43 D(2,11,16,18) 51.9499 estimate D2E/DX2 ! ! D44 D(2,11,16,19) 170.8098 estimate D2E/DX2 ! ! D45 D(12,11,16,17) 109.6763 estimate D2E/DX2 ! ! D46 D(12,11,16,18) -128.5337 estimate D2E/DX2 ! ! D47 D(12,11,16,19) -9.6739 estimate D2E/DX2 ! ! D48 D(1,21,22,23) -177.7077 estimate D2E/DX2 ! ! D49 D(21,22,23,24) 5.4035 estimate D2E/DX2 ! ! D50 D(21,22,23,28) -175.1199 estimate D2E/DX2 ! ! D51 D(22,23,24,25) 179.8961 estimate D2E/DX2 ! ! D52 D(22,23,24,33) 0.5851 estimate D2E/DX2 ! ! D53 D(28,23,24,25) 0.4475 estimate D2E/DX2 ! ! D54 D(28,23,24,33) -178.8634 estimate D2E/DX2 ! ! D55 D(22,23,28,27) 179.8362 estimate D2E/DX2 ! ! D56 D(22,23,28,29) -0.2167 estimate D2E/DX2 ! ! D57 D(24,23,28,27) -0.6657 estimate D2E/DX2 ! ! D58 D(24,23,28,29) 179.2815 estimate D2E/DX2 ! ! D59 D(23,24,25,26) 0.0153 estimate D2E/DX2 ! ! D60 D(23,24,25,32) -179.6125 estimate D2E/DX2 ! ! D61 D(33,24,25,26) 179.3184 estimate D2E/DX2 ! ! D62 D(33,24,25,32) -0.3094 estimate D2E/DX2 ! ! D63 D(24,25,26,27) -0.2612 estimate D2E/DX2 ! ! D64 D(24,25,26,31) -179.8496 estimate D2E/DX2 ! ! D65 D(32,25,26,27) 179.3668 estimate D2E/DX2 ! ! D66 D(32,25,26,31) -0.2216 estimate D2E/DX2 ! ! D67 D(25,26,27,28) 0.0435 estimate D2E/DX2 ! ! D68 D(25,26,27,30) -179.626 estimate D2E/DX2 ! ! D69 D(31,26,27,28) 179.631 estimate D2E/DX2 ! ! D70 D(31,26,27,30) -0.0385 estimate D2E/DX2 ! ! D71 D(26,27,28,23) 0.4154 estimate D2E/DX2 ! ! D72 D(26,27,28,29) -179.5304 estimate D2E/DX2 ! ! D73 D(30,27,28,23) -179.9145 estimate D2E/DX2 ! ! D74 D(30,27,28,29) 0.1397 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 174 maximum allowed number of steps= 198. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.512861 3 6 0 1.248836 0.000000 2.199950 4 6 0 2.418872 -0.058512 1.505472 5 6 0 2.481877 -0.123396 0.070567 6 6 0 1.346228 -0.105088 -0.639221 7 1 0 1.342869 -0.136574 -1.721718 8 1 0 3.446912 -0.185347 -0.414825 9 1 0 3.349029 -0.063273 2.062343 10 1 0 1.277879 0.030722 3.278119 11 7 0 -1.144018 0.022101 2.166274 12 6 0 -2.464459 -0.057909 1.524975 13 1 0 -3.079540 -0.749866 2.099431 14 1 0 -2.935961 0.926015 1.526369 15 1 0 -2.392187 -0.411026 0.502830 16 6 0 -1.185050 0.120632 3.637700 17 1 0 -0.825400 -0.803092 4.093787 18 1 0 -0.582836 0.960414 3.980309 19 1 0 -2.214308 0.286297 3.941263 20 1 0 -0.604449 -0.837080 -0.369123 21 7 0 -0.633367 1.290722 -0.480256 22 7 0 -1.235786 1.119429 -1.551853 23 6 0 -1.833915 2.257948 -2.140654 24 6 0 -1.697646 3.565865 -1.653642 25 6 0 -2.330186 4.600759 -2.318221 26 6 0 -3.094895 4.343374 -3.459923 27 6 0 -3.224431 3.046213 -3.943966 28 6 0 -2.590001 2.000409 -3.287156 29 1 0 -2.666538 0.981354 -3.644932 30 1 0 -3.812425 2.851621 -4.831735 31 1 0 -3.583731 5.162125 -3.973588 32 1 0 -2.228099 5.616333 -1.956458 33 1 0 -1.094535 3.754075 -0.775813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512861 0.000000 3 C 2.529698 1.425372 0.000000 4 C 2.849703 2.419590 1.361876 0.000000 5 C 2.485945 2.873178 2.463714 1.437752 0.000000 6 C 1.493980 2.540636 2.842784 2.398425 1.339341 7 H 2.187753 3.504918 3.925172 3.402739 2.123629 8 H 3.476728 3.953673 3.420955 2.181855 1.082005 9 H 3.933606 3.394397 2.105647 1.084122 2.173186 10 H 3.518520 2.179462 1.078997 2.110000 3.429540 11 N 2.449899 1.317654 2.393193 3.624547 4.190497 12 C 2.898700 2.465169 3.774588 4.883370 5.156145 13 H 3.801773 3.223341 4.394001 5.573444 5.952992 14 H 3.436157 3.078564 4.338634 5.444627 5.707328 15 H 2.478778 2.629005 4.038095 4.927052 4.901641 16 C 3.827761 2.435947 2.829396 4.191270 5.121557 17 H 4.252685 2.826202 2.921306 4.216523 5.252272 18 H 4.135814 2.711161 2.728937 4.021602 5.084604 19 H 4.529754 3.298827 3.886837 5.245791 6.099531 20 H 1.096501 2.146608 3.276508 3.641530 3.198137 21 N 1.515837 2.457566 3.520250 3.883260 3.465239 22 N 2.277836 3.488948 4.637078 4.908289 4.242391 23 C 3.611644 4.670091 5.782952 6.061883 5.402441 24 C 4.281580 5.062029 6.020576 6.329442 5.835406 25 C 5.654281 6.424480 7.374975 7.673525 7.154013 26 C 6.357227 7.291903 8.352668 8.627478 7.969742 27 C 5.935591 7.032306 8.187627 8.436976 7.663214 28 C 4.638441 5.809467 6.989038 7.231684 6.442733 29 H 4.621581 5.888660 7.103229 7.312276 6.444501 30 H 6.783214 7.932227 9.121004 9.351905 8.514784 31 H 7.435057 8.342169 9.386896 9.659523 9.004639 32 H 6.351011 6.967337 7.804358 8.110682 7.696570 33 H 3.986599 4.530906 5.332882 5.664283 5.342459 6 7 8 9 10 6 C 0.000000 7 H 1.082960 0.000000 8 H 2.114159 2.477367 0.000000 9 H 3.363244 4.283593 2.482104 0.000000 10 H 3.920289 5.003057 4.288265 2.403457 0.000000 11 N 3.753439 4.618037 5.270838 4.495060 2.664931 12 C 4.382614 5.004293 6.222811 5.838274 4.133578 13 H 5.244366 5.876650 7.016747 6.465237 4.581018 14 H 4.908167 5.476089 6.763463 6.384909 4.650444 15 H 3.920922 4.355983 5.915074 5.959411 4.622419 16 C 4.974975 5.931264 6.162114 4.803483 2.490664 17 H 5.254002 6.242254 6.241941 4.701059 2.405066 18 H 5.118266 6.117585 6.071972 4.492894 2.195373 19 H 5.814759 6.700871 7.158726 5.882453 3.563769 20 H 2.100930 2.472301 4.103702 4.705401 4.195070 21 N 2.427417 2.735673 4.339555 4.915037 4.400664 22 N 2.999856 2.873301 4.992288 5.956654 5.552695 23 C 4.236927 4.000150 6.069210 7.065137 6.633770 24 C 4.875461 4.791390 6.486350 7.242108 6.758199 25 C 6.203230 6.024074 7.739805 8.555467 8.076038 26 C 6.889757 6.541027 8.519224 9.562328 9.117090 27 C 6.460880 5.994059 8.210033 9.431597 9.028981 28 C 5.190239 4.741809 7.033643 8.255181 7.870388 29 H 5.130005 4.585178 7.012065 8.357708 8.024386 30 H 7.275370 6.721500 9.023871 10.359119 9.981904 31 H 7.947707 7.577500 9.523140 10.573571 10.126885 32 H 6.873542 6.775164 8.260863 8.917008 8.419722 33 H 4.568273 4.687517 6.022798 6.509419 5.993836 11 12 13 14 15 11 N 0.000000 12 C 1.470113 0.000000 13 H 2.084861 1.089555 0.000000 14 H 2.106561 1.091065 1.776962 0.000000 15 H 2.124282 1.083833 1.770989 1.769464 0.000000 16 C 1.475292 2.476363 2.590971 2.858679 3.401066 17 H 2.120794 3.136975 3.010221 3.746454 3.937450 18 H 2.118037 3.256709 3.563185 3.400030 4.153006 19 H 2.089475 2.453467 2.283550 2.600333 3.512936 20 H 2.730854 2.766650 3.496776 3.483870 2.034167 21 N 2.978973 3.031939 4.099091 3.075954 2.637395 22 N 3.877759 3.516053 4.497284 3.521854 2.810921 23 C 4.901489 4.381508 5.345732 4.054086 3.797775 24 C 5.239898 4.880917 5.883938 4.314476 4.576945 25 C 6.517806 6.040809 6.978995 5.352717 5.751536 26 C 7.357541 6.679667 7.539745 6.047042 6.229087 27 C 7.128001 6.334228 7.138197 5.873927 5.693779 28 C 5.978668 5.235364 6.067865 4.944091 4.496459 29 H 6.083449 5.277200 6.013768 5.178611 4.383825 30 H 8.006167 7.119700 7.845311 6.700868 6.412451 31 H 8.370780 7.663923 8.490431 6.972357 7.246938 32 H 7.033319 6.661325 7.596294 5.884745 6.511841 33 H 4.752468 4.658491 5.700242 4.085194 4.546085 16 17 18 19 20 16 C 0.000000 17 H 1.091160 0.000000 18 H 1.088704 1.783723 0.000000 19 H 1.085802 1.771749 1.765689 0.000000 20 H 4.160402 4.468505 4.706274 4.736353 0.000000 21 N 4.316367 5.034163 4.473064 4.801882 2.130898 22 N 5.285038 5.978106 5.572831 5.641447 2.371785 23 C 6.195040 7.018214 6.380830 6.404828 3.772149 24 C 6.334878 7.271969 6.306551 6.505803 4.714976 25 C 7.540283 8.519380 7.481766 7.603233 6.028868 26 C 8.476751 9.417816 8.550550 8.486039 6.526291 27 C 8.378529 9.229191 8.609455 8.415124 5.892688 28 C 7.311708 8.090226 7.610937 7.438371 4.528651 29 H 7.481469 8.152411 7.904844 7.631381 4.276663 30 H 9.278617 10.096741 9.573872 9.279028 6.619104 31 H 9.439387 10.405515 9.482839 9.396483 7.606495 32 H 7.911085 8.932079 7.722025 7.949376 6.841229 33 H 5.717446 6.674818 5.539591 5.960719 4.635115 21 22 23 24 25 21 N 0.000000 22 N 1.241197 0.000000 23 C 2.265781 1.414451 0.000000 24 C 2.772328 2.491732 1.402284 0.000000 25 C 4.148934 3.728899 2.401370 1.383032 0.000000 26 C 4.925061 4.182205 2.771199 2.412359 1.398038 27 C 4.668260 3.659154 2.409736 2.801195 2.420606 28 C 3.494390 2.370929 1.397304 2.432143 2.787142 29 H 3.774211 2.539114 2.141449 3.403482 3.869547 30 H 5.610543 4.516324 3.392472 3.883646 3.402098 31 H 5.991309 5.265077 3.854316 3.389323 2.150988 32 H 4.840790 4.622827 3.386452 2.139508 1.082905 33 H 2.523517 2.750190 2.155893 1.081550 2.150054 26 27 28 29 30 26 C 0.000000 27 C 1.390577 0.000000 28 C 2.402967 1.388383 0.000000 29 H 3.394245 2.159701 1.082744 0.000000 30 H 2.149894 1.082468 2.145835 2.493884 0.000000 31 H 1.083128 2.146406 3.384544 4.292797 2.475307 32 H 2.152247 3.398291 3.869966 4.952394 4.291962 33 H 3.398994 3.882618 3.408608 4.288476 4.965063 31 32 33 31 H 0.000000 32 H 2.472419 0.000000 33 H 4.290043 2.479293 0.000000 Stoichiometry C14H16N3(1+) Framework group C1[X(C14H16N3)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267058 -0.588809 -0.668952 2 6 0 -2.353960 0.271642 -0.063133 3 6 0 -3.429628 -0.362819 0.623949 4 6 0 -3.506208 -1.721310 0.681773 5 6 0 -2.538181 -2.592415 0.072486 6 6 0 -1.489504 -2.062865 -0.570699 7 1 0 -0.726485 -2.677371 -1.032205 8 1 0 -2.671210 -3.663862 0.143477 9 1 0 -4.342256 -2.168450 1.207521 10 1 0 -4.201901 0.228101 1.091541 11 7 0 -2.278804 1.583584 -0.159947 12 6 0 -1.243975 2.298845 -0.920712 13 1 0 -1.727323 3.095688 -1.485110 14 1 0 -0.517168 2.736266 -0.234536 15 1 0 -0.725643 1.640380 -1.608062 16 6 0 -3.265936 2.459116 0.499978 17 1 0 -4.238202 2.376748 0.011568 18 1 0 -3.359119 2.201867 1.553741 19 1 0 -2.918788 3.485093 0.423653 20 1 0 -1.152390 -0.344669 -1.731760 21 7 0 0.039644 -0.276997 0.033234 22 7 0 1.001839 -0.400537 -0.741032 23 6 0 2.291510 -0.187054 -0.200806 24 6 0 2.553468 0.043922 1.157291 25 6 0 3.860110 0.237338 1.567234 26 6 0 4.903854 0.202824 0.637762 27 6 0 4.642179 -0.031449 -0.707729 28 6 0 3.334604 -0.231385 -1.129487 29 1 0 3.101116 -0.423350 -2.169183 30 1 0 5.453551 -0.063451 -1.423542 31 1 0 5.923491 0.353215 0.970762 32 1 0 4.077028 0.410420 2.613978 33 1 0 1.738896 0.057539 1.868654 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8950470 0.2476848 0.2183988 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 589 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 842 primitive gaussians, 589 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1121.4535612821 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 1.22D-06 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18140043. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2459. Iteration 1 A*A^-1 deviation from orthogonality is 4.10D-15 for 2366 512. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2459. Iteration 1 A^-1*A deviation from orthogonality is 4.48D-14 for 2325 2295. Error on total polarization charges = 0.01579 SCF Done: E(RB3LYP) = -707.338946800 A.U. after 15 cycles NFock= 15 Conv=0.76D-08 -V/T= 2.0044 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.42557 -14.39472 -14.39344 -10.29210 -10.25586 Alpha occ. eigenvalues -- -10.23327 -10.23129 -10.22965 -10.22508 -10.22102 Alpha occ. eigenvalues -- -10.21387 -10.20763 -10.19653 -10.19530 -10.19507 Alpha occ. eigenvalues -- -10.19216 -10.19105 -1.07342 -1.02651 -0.90092 Alpha occ. eigenvalues -- -0.88208 -0.82939 -0.80396 -0.78234 -0.77109 Alpha occ. eigenvalues -- -0.76117 -0.72986 -0.68961 -0.65319 -0.62982 Alpha occ. eigenvalues -- -0.61974 -0.59455 -0.57514 -0.55157 -0.53679 Alpha occ. eigenvalues -- -0.52879 -0.51534 -0.50291 -0.49898 -0.48603 Alpha occ. eigenvalues -- -0.47354 -0.46368 -0.45375 -0.44866 -0.44467 Alpha occ. eigenvalues -- -0.43924 -0.43652 -0.42497 -0.41631 -0.40411 Alpha occ. eigenvalues -- -0.38986 -0.38301 -0.37416 -0.37208 -0.36560 Alpha occ. eigenvalues -- -0.34908 -0.27981 -0.27793 -0.27053 -0.26157 Alpha virt. eigenvalues -- -0.12989 -0.10233 -0.03212 -0.03064 -0.00519 Alpha virt. eigenvalues -- -0.00030 0.00668 0.01188 0.01579 0.02368 Alpha virt. eigenvalues -- 0.03077 0.03175 0.03418 0.03759 0.04238 Alpha virt. eigenvalues -- 0.04619 0.04746 0.05260 0.05739 0.06373 Alpha virt. eigenvalues -- 0.06579 0.06907 0.07260 0.07722 0.08252 Alpha virt. eigenvalues -- 0.08428 0.09090 0.09597 0.09852 0.10575 Alpha virt. eigenvalues -- 0.11047 0.11632 0.12381 0.12461 0.12669 Alpha virt. eigenvalues -- 0.12887 0.13222 0.13589 0.14107 0.14407 Alpha virt. eigenvalues -- 0.14505 0.14588 0.14782 0.15172 0.15565 Alpha virt. eigenvalues -- 0.15946 0.16600 0.16762 0.17132 0.17318 Alpha virt. eigenvalues -- 0.17607 0.18134 0.18222 0.19000 0.19117 Alpha virt. eigenvalues -- 0.19566 0.19761 0.20082 0.20193 0.20225 Alpha virt. eigenvalues -- 0.20922 0.20995 0.21514 0.21824 0.22399 Alpha virt. eigenvalues -- 0.22508 0.22616 0.22856 0.22998 0.23570 Alpha virt. eigenvalues -- 0.23737 0.23917 0.24071 0.24869 0.25258 Alpha virt. eigenvalues -- 0.25722 0.25889 0.26284 0.26552 0.26877 Alpha virt. eigenvalues -- 0.27108 0.27435 0.28027 0.28629 0.28684 Alpha virt. eigenvalues -- 0.29069 0.29903 0.30110 0.30469 0.30635 Alpha virt. eigenvalues -- 0.31518 0.31849 0.31952 0.32394 0.33076 Alpha virt. eigenvalues -- 0.33937 0.35014 0.35663 0.36422 0.36682 Alpha virt. eigenvalues -- 0.38296 0.39253 0.40720 0.41850 0.42912 Alpha virt. eigenvalues -- 0.43492 0.44075 0.45026 0.46112 0.46499 Alpha virt. eigenvalues -- 0.47431 0.47961 0.48483 0.49150 0.49654 Alpha virt. eigenvalues -- 0.50057 0.50133 0.50510 0.51018 0.51223 Alpha virt. eigenvalues -- 0.51693 0.52218 0.53032 0.53595 0.53932 Alpha virt. eigenvalues -- 0.53947 0.54851 0.55486 0.55929 0.56448 Alpha virt. eigenvalues -- 0.57012 0.58584 0.59175 0.59846 0.60519 Alpha virt. eigenvalues -- 0.61098 0.61588 0.62006 0.62183 0.62766 Alpha virt. eigenvalues -- 0.63327 0.63735 0.63972 0.64345 0.64947 Alpha virt. eigenvalues -- 0.65374 0.65682 0.66476 0.67258 0.67852 Alpha virt. eigenvalues -- 0.68108 0.68916 0.69212 0.70009 0.70625 Alpha virt. eigenvalues -- 0.71195 0.71684 0.71926 0.72498 0.72716 Alpha virt. eigenvalues -- 0.73663 0.73894 0.74482 0.75124 0.75676 Alpha virt. eigenvalues -- 0.76473 0.76646 0.77298 0.77472 0.78194 Alpha virt. eigenvalues -- 0.79022 0.79445 0.79727 0.80094 0.80526 Alpha virt. eigenvalues -- 0.80724 0.81895 0.81933 0.82411 0.83081 Alpha virt. eigenvalues -- 0.83694 0.84027 0.84879 0.85265 0.86152 Alpha virt. eigenvalues -- 0.86558 0.88016 0.89585 0.91384 0.92498 Alpha virt. eigenvalues -- 0.93111 0.94457 0.95137 0.95971 0.96958 Alpha virt. eigenvalues -- 0.98186 0.99867 1.00926 1.01109 1.02684 Alpha virt. eigenvalues -- 1.03605 1.04912 1.06148 1.07204 1.09816 Alpha virt. eigenvalues -- 1.10109 1.10382 1.11848 1.12502 1.13316 Alpha virt. eigenvalues -- 1.13693 1.15012 1.15350 1.16410 1.17894 Alpha virt. eigenvalues -- 1.19153 1.20316 1.20732 1.21437 1.22071 Alpha virt. eigenvalues -- 1.22493 1.23161 1.24840 1.26527 1.26608 Alpha virt. eigenvalues -- 1.27283 1.29255 1.29374 1.29977 1.30821 Alpha virt. eigenvalues -- 1.31624 1.31885 1.32400 1.32813 1.33759 Alpha virt. eigenvalues -- 1.34010 1.35599 1.35821 1.37578 1.38570 Alpha virt. eigenvalues -- 1.39254 1.41165 1.41692 1.43437 1.44203 Alpha virt. eigenvalues -- 1.44990 1.45553 1.47627 1.47705 1.48565 Alpha virt. eigenvalues -- 1.49589 1.51342 1.51569 1.52926 1.54835 Alpha virt. eigenvalues -- 1.55913 1.56516 1.57242 1.57661 1.59205 Alpha virt. eigenvalues -- 1.60220 1.61276 1.61943 1.62194 1.63643 Alpha virt. eigenvalues -- 1.67109 1.68783 1.70009 1.70913 1.74672 Alpha virt. eigenvalues -- 1.76773 1.77266 1.78008 1.80158 1.81778 Alpha virt. eigenvalues -- 1.82276 1.82771 1.85158 1.85926 1.87786 Alpha virt. eigenvalues -- 1.90011 1.91752 1.94482 1.94944 1.97345 Alpha virt. eigenvalues -- 1.98407 1.99132 2.00215 2.03643 2.04172 Alpha virt. eigenvalues -- 2.07040 2.11208 2.13298 2.14478 2.16048 Alpha virt. eigenvalues -- 2.19025 2.20279 2.20837 2.22942 2.23472 Alpha virt. eigenvalues -- 2.25148 2.26296 2.29067 2.29896 2.31655 Alpha virt. eigenvalues -- 2.33156 2.33820 2.33994 2.34624 2.37692 Alpha virt. eigenvalues -- 2.39241 2.39443 2.42906 2.45462 2.49135 Alpha virt. eigenvalues -- 2.54168 2.55798 2.58587 2.61629 2.62708 Alpha virt. eigenvalues -- 2.63219 2.64411 2.65130 2.65981 2.66660 Alpha virt. eigenvalues -- 2.70606 2.73160 2.73885 2.74300 2.74585 Alpha virt. eigenvalues -- 2.75141 2.76733 2.76940 2.78312 2.79045 Alpha virt. eigenvalues -- 2.80905 2.82256 2.82506 2.83106 2.83780 Alpha virt. eigenvalues -- 2.85114 2.85989 2.86952 2.88618 2.92634 Alpha virt. eigenvalues -- 2.96378 2.97437 3.00137 3.01648 3.03309 Alpha virt. eigenvalues -- 3.03688 3.04139 3.06734 3.07538 3.08959 Alpha virt. eigenvalues -- 3.09908 3.12392 3.12471 3.13632 3.14816 Alpha virt. eigenvalues -- 3.16445 3.18528 3.19407 3.20102 3.20995 Alpha virt. eigenvalues -- 3.22652 3.23224 3.25339 3.26743 3.27730 Alpha virt. eigenvalues -- 3.28134 3.28542 3.28789 3.29320 3.31278 Alpha virt. eigenvalues -- 3.31510 3.32476 3.35145 3.35506 3.37507 Alpha virt. eigenvalues -- 3.38450 3.38777 3.39958 3.40382 3.42247 Alpha virt. eigenvalues -- 3.43220 3.43878 3.45861 3.46314 3.46970 Alpha virt. eigenvalues -- 3.47119 3.49827 3.50860 3.52934 3.54115 Alpha virt. eigenvalues -- 3.54997 3.55737 3.56670 3.56911 3.57632 Alpha virt. eigenvalues -- 3.58321 3.58675 3.59291 3.61005 3.61393 Alpha virt. eigenvalues -- 3.61982 3.63829 3.65263 3.65605 3.65828 Alpha virt. eigenvalues -- 3.70070 3.70887 3.71607 3.73492 3.73541 Alpha virt. eigenvalues -- 3.74849 3.75077 3.76173 3.78282 3.79056 Alpha virt. eigenvalues -- 3.80218 3.82803 3.83377 3.83933 3.85504 Alpha virt. eigenvalues -- 3.86358 3.89745 3.89932 3.91087 3.92691 Alpha virt. eigenvalues -- 3.93532 3.94257 3.94817 3.95711 3.96205 Alpha virt. eigenvalues -- 3.98703 4.00192 4.02656 4.06257 4.08837 Alpha virt. eigenvalues -- 4.11600 4.18294 4.21089 4.23020 4.25538 Alpha virt. eigenvalues -- 4.28249 4.31139 4.32867 4.41151 4.51782 Alpha virt. eigenvalues -- 4.53182 4.55715 4.60190 4.66774 4.71281 Alpha virt. eigenvalues -- 4.76296 4.79519 4.80080 4.81749 4.93121 Alpha virt. eigenvalues -- 4.96639 4.99739 5.03716 5.04927 5.07509 Alpha virt. eigenvalues -- 5.10957 5.12789 5.13536 5.18176 5.21098 Alpha virt. eigenvalues -- 5.25054 5.28435 5.44218 5.46190 5.53325 Alpha virt. eigenvalues -- 5.55420 5.76283 6.01709 23.66058 23.72469 Alpha virt. eigenvalues -- 23.87792 23.91633 23.97865 23.98646 23.99982 Alpha virt. eigenvalues -- 24.02463 24.07343 24.08355 24.10009 24.11300 Alpha virt. eigenvalues -- 24.13325 24.24755 35.54029 35.63096 35.71648 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.647181 -2.612941 0.562346 -1.004739 0.430308 -1.913989 2 C -2.612941 8.873644 -1.303682 0.467468 -0.880476 0.743299 3 C 0.562346 -1.303682 7.616502 -0.187241 0.468459 -0.962007 4 C -1.004739 0.467468 -0.187241 6.081227 -0.030693 0.534560 5 C 0.430308 -0.880476 0.468459 -0.030693 5.900974 -0.085746 6 C -1.913989 0.743299 -0.962007 0.534560 -0.085746 7.458747 7 H -0.051744 0.012898 0.000588 0.019710 -0.075760 0.443898 8 H 0.023137 0.000639 0.023412 -0.077331 0.452535 -0.072723 9 H -0.002995 0.040263 -0.076802 0.437526 -0.077290 0.025438 10 H -0.005160 -0.161572 0.546278 -0.049995 0.026690 -0.007303 11 N -0.152297 0.432625 -0.083743 -0.051087 -0.009630 0.012843 12 C 0.121820 -0.208736 -0.166007 0.000811 -0.009561 0.030736 13 H -0.007645 0.003100 0.003567 0.001654 -0.000871 -0.001188 14 H 0.024806 -0.034334 -0.001394 -0.003348 0.002144 -0.007816 15 H 0.063705 -0.059751 -0.041047 0.000686 -0.000943 0.045942 16 C -0.072791 -0.137061 0.019599 -0.044451 -0.001315 0.036318 17 H 0.022997 -0.051859 0.017620 0.005913 0.001310 -0.001890 18 H -0.012803 0.003301 0.002224 0.003627 0.000143 0.001490 19 H -0.016100 -0.000338 0.017291 0.006033 -0.000218 -0.000039 20 H 0.354386 -0.030236 -0.006791 0.002048 0.009038 -0.029389 21 N -0.565899 0.312123 -0.118337 0.046975 0.072845 -0.025323 22 N 0.377951 -0.213168 0.114554 -0.010923 -0.052606 0.052520 23 C 0.268352 -0.064256 0.027994 -0.035347 0.045175 -0.232881 24 C -0.492615 0.440583 -0.012687 0.032882 -0.123392 0.004665 25 C -0.129988 0.024042 -0.018324 0.006377 0.002541 0.032816 26 C -0.003253 0.000048 -0.000143 0.000422 -0.000976 0.004969 27 C 0.035580 -0.031269 0.001420 -0.000978 0.004646 -0.007291 28 C 0.357342 -0.427816 0.008476 -0.011957 0.104329 0.117910 29 H -0.002271 0.000036 -0.000086 0.000033 -0.000101 0.001013 30 H -0.000021 -0.000000 -0.000002 0.000001 0.000001 0.000048 31 H 0.000031 0.000006 0.000001 -0.000000 -0.000001 -0.000009 32 H -0.000400 0.000207 -0.000014 0.000012 -0.000022 0.000091 33 H 0.001285 0.001853 -0.000222 0.000374 -0.000454 -0.001441 7 8 9 10 11 12 1 C -0.051744 0.023137 -0.002995 -0.005160 -0.152297 0.121820 2 C 0.012898 0.000639 0.040263 -0.161572 0.432625 -0.208736 3 C 0.000588 0.023412 -0.076802 0.546278 -0.083743 -0.166007 4 C 0.019710 -0.077331 0.437526 -0.049995 -0.051087 0.000811 5 C -0.075760 0.452535 -0.077290 0.026690 -0.009630 -0.009561 6 C 0.443898 -0.072723 0.025438 -0.007303 0.012843 0.030736 7 H 0.506965 -0.005607 -0.000317 0.000070 -0.000497 0.000103 8 H -0.005607 0.526420 -0.003370 -0.000255 0.000282 0.000124 9 H -0.000317 -0.003370 0.518140 -0.006660 -0.000050 0.000189 10 H 0.000070 -0.000255 -0.006660 0.514985 0.003293 -0.000524 11 N -0.000497 0.000282 -0.000050 0.003293 6.240815 0.351670 12 C 0.000103 0.000124 0.000189 -0.000524 0.351670 5.128416 13 H -0.000002 0.000000 -0.000001 -0.000002 -0.038734 0.403244 14 H 0.000008 -0.000000 -0.000001 0.000030 -0.019161 0.426261 15 H 0.000023 -0.000001 -0.000000 0.000047 -0.013765 0.383145 16 C -0.000096 0.000062 0.000550 0.002610 0.362876 -0.094761 17 H -0.000002 0.000000 0.000030 -0.002702 -0.023136 0.000087 18 H 0.000000 0.000000 0.000039 -0.002016 -0.025854 -0.003805 19 H -0.000000 -0.000000 -0.000001 0.000538 -0.032737 0.000226 20 H -0.003590 -0.000264 0.000059 -0.000306 0.006042 -0.002459 21 N 0.001812 0.000021 0.000077 0.000055 -0.013618 -0.016168 22 N 0.003966 -0.000749 -0.000017 -0.000175 0.003111 0.017404 23 C -0.001041 0.000022 0.000002 -0.000391 -0.015665 -0.024048 24 C 0.013013 0.000020 0.000007 0.000410 -0.000641 0.019298 25 C 0.000707 0.000003 0.000002 0.000030 0.003090 0.004451 26 C -0.000075 -0.000001 0.000000 0.000000 -0.000293 0.000446 27 C -0.000245 -0.000006 -0.000000 0.000000 0.000982 0.000335 28 C -0.014055 -0.000048 0.000001 -0.000086 0.004820 -0.012344 29 H 0.000023 0.000000 -0.000000 0.000000 -0.000018 0.000192 30 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 31 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000002 32 H -0.000000 0.000000 -0.000000 0.000000 -0.000002 0.000018 33 H 0.000004 0.000000 0.000000 0.000001 -0.000119 -0.000911 13 14 15 16 17 18 1 C -0.007645 0.024806 0.063705 -0.072791 0.022997 -0.012803 2 C 0.003100 -0.034334 -0.059751 -0.137061 -0.051859 0.003301 3 C 0.003567 -0.001394 -0.041047 0.019599 0.017620 0.002224 4 C 0.001654 -0.003348 0.000686 -0.044451 0.005913 0.003627 5 C -0.000871 0.002144 -0.000943 -0.001315 0.001310 0.000143 6 C -0.001188 -0.007816 0.045942 0.036318 -0.001890 0.001490 7 H -0.000002 0.000008 0.000023 -0.000096 -0.000002 0.000000 8 H 0.000000 -0.000000 -0.000001 0.000062 0.000000 0.000000 9 H -0.000001 -0.000001 -0.000000 0.000550 0.000030 0.000039 10 H -0.000002 0.000030 0.000047 0.002610 -0.002702 -0.002016 11 N -0.038734 -0.019161 -0.013765 0.362876 -0.023136 -0.025854 12 C 0.403244 0.426261 0.383145 -0.094761 0.000087 -0.003805 13 H 0.500377 -0.029413 -0.015486 0.001007 0.001659 -0.000407 14 H -0.029413 0.477375 -0.024649 -0.011208 -0.000562 0.001026 15 H -0.015486 -0.024649 0.480005 0.001850 -0.000121 -0.000412 16 C 0.001007 -0.011208 0.001850 5.036587 0.410384 0.406163 17 H 0.001659 -0.000562 -0.000121 0.410384 0.489915 -0.032514 18 H -0.000407 0.001026 -0.000412 0.406163 -0.032514 0.499583 19 H -0.001635 0.001329 0.000928 0.400327 -0.020157 -0.018937 20 H 0.000673 -0.000772 0.003760 0.003484 0.000162 -0.000054 21 N 0.003107 -0.006106 -0.000671 0.009411 -0.000937 0.001623 22 N -0.002681 0.008036 -0.000298 -0.008344 0.000094 -0.000498 23 C 0.001364 0.002260 -0.000943 -0.003235 -0.000042 0.000832 24 C 0.000373 -0.006356 0.010485 0.004245 -0.000082 -0.000438 25 C 0.000116 -0.000982 0.000112 0.000885 -0.000009 0.000018 26 C -0.000020 0.000153 0.000003 0.000009 -0.000001 0.000002 27 C -0.000052 0.000292 -0.000542 -0.000393 0.000002 -0.000006 28 C -0.001177 0.006214 -0.011414 -0.003503 0.000025 0.000038 29 H 0.000001 -0.000002 0.000020 -0.000001 0.000000 -0.000000 30 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 31 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000000 33 H -0.000002 0.000036 -0.000002 -0.000143 0.000000 -0.000002 19 20 21 22 23 24 1 C -0.016100 0.354386 -0.565899 0.377951 0.268352 -0.492615 2 C -0.000338 -0.030236 0.312123 -0.213168 -0.064256 0.440583 3 C 0.017291 -0.006791 -0.118337 0.114554 0.027994 -0.012687 4 C 0.006033 0.002048 0.046975 -0.010923 -0.035347 0.032882 5 C -0.000218 0.009038 0.072845 -0.052606 0.045175 -0.123392 6 C -0.000039 -0.029389 -0.025323 0.052520 -0.232881 0.004665 7 H -0.000000 -0.003590 0.001812 0.003966 -0.001041 0.013013 8 H -0.000000 -0.000264 0.000021 -0.000749 0.000022 0.000020 9 H -0.000001 0.000059 0.000077 -0.000017 0.000002 0.000007 10 H 0.000538 -0.000306 0.000055 -0.000175 -0.000391 0.000410 11 N -0.032737 0.006042 -0.013618 0.003111 -0.015665 -0.000641 12 C 0.000226 -0.002459 -0.016168 0.017404 -0.024048 0.019298 13 H -0.001635 0.000673 0.003107 -0.002681 0.001364 0.000373 14 H 0.001329 -0.000772 -0.006106 0.008036 0.002260 -0.006356 15 H 0.000928 0.003760 -0.000671 -0.000298 -0.000943 0.010485 16 C 0.400327 0.003484 0.009411 -0.008344 -0.003235 0.004245 17 H -0.020157 0.000162 -0.000937 0.000094 -0.000042 -0.000082 18 H -0.018937 -0.000054 0.001623 -0.000498 0.000832 -0.000438 19 H 0.491553 -0.000018 0.000134 0.000134 -0.000063 0.000077 20 H -0.000018 0.512014 0.045796 -0.039711 0.007185 0.002762 21 N 0.000134 0.045796 7.346238 -0.362832 0.136710 0.111792 22 N 0.000134 -0.039711 -0.362832 7.363306 0.223154 0.029731 23 C -0.000063 0.007185 0.136710 0.223154 7.747657 0.284227 24 C 0.000077 0.002762 0.111792 0.029731 0.284227 8.248896 25 C 0.000021 0.001812 0.222242 -0.134688 -0.031147 -0.480536 26 C 0.000001 -0.000163 -0.022730 0.013008 -0.655141 0.076132 27 C 0.000001 -0.000848 -0.050379 0.042081 -0.055318 -0.435420 28 C 0.000006 -0.008202 -0.392724 -0.143932 -1.478602 -2.179940 29 H -0.000000 0.000030 0.005124 0.015691 -0.122315 -0.010274 30 H -0.000000 -0.000000 0.000057 -0.000810 0.024045 0.000014 31 H 0.000000 0.000000 -0.000101 0.000636 -0.010588 0.029022 32 H -0.000000 0.000000 -0.000054 0.000176 0.024497 -0.112367 33 H 0.000001 -0.000035 0.011287 -0.012312 -0.105027 0.513557 25 26 27 28 29 30 1 C -0.129988 -0.003253 0.035580 0.357342 -0.002271 -0.000021 2 C 0.024042 0.000048 -0.031269 -0.427816 0.000036 -0.000000 3 C -0.018324 -0.000143 0.001420 0.008476 -0.000086 -0.000002 4 C 0.006377 0.000422 -0.000978 -0.011957 0.000033 0.000001 5 C 0.002541 -0.000976 0.004646 0.104329 -0.000101 0.000001 6 C 0.032816 0.004969 -0.007291 0.117910 0.001013 0.000048 7 H 0.000707 -0.000075 -0.000245 -0.014055 0.000023 -0.000000 8 H 0.000003 -0.000001 -0.000006 -0.000048 0.000000 0.000000 9 H 0.000002 0.000000 -0.000000 0.000001 -0.000000 -0.000000 10 H 0.000030 0.000000 0.000000 -0.000086 0.000000 0.000000 11 N 0.003090 -0.000293 0.000982 0.004820 -0.000018 0.000000 12 C 0.004451 0.000446 0.000335 -0.012344 0.000192 0.000001 13 H 0.000116 -0.000020 -0.000052 -0.001177 0.000001 0.000000 14 H -0.000982 0.000153 0.000292 0.006214 -0.000002 -0.000000 15 H 0.000112 0.000003 -0.000542 -0.011414 0.000020 -0.000000 16 C 0.000885 0.000009 -0.000393 -0.003503 -0.000001 0.000000 17 H -0.000009 -0.000001 0.000002 0.000025 0.000000 0.000000 18 H 0.000018 0.000002 -0.000006 0.000038 -0.000000 -0.000000 19 H 0.000021 0.000001 0.000001 0.000006 -0.000000 -0.000000 20 H 0.001812 -0.000163 -0.000848 -0.008202 0.000030 -0.000000 21 N 0.222242 -0.022730 -0.050379 -0.392724 0.005124 0.000057 22 N -0.134688 0.013008 0.042081 -0.143932 0.015691 -0.000810 23 C -0.031147 -0.655141 -0.055318 -1.478602 -0.122315 0.024045 24 C -0.480536 0.076132 -0.435420 -2.179940 -0.010274 0.000014 25 C 6.634889 0.170461 0.526965 -0.906070 -0.003807 0.020903 26 C 0.170461 5.368189 0.176356 0.560937 0.021448 -0.070944 27 C 0.526965 0.176356 5.643054 -0.062621 -0.061107 0.454042 28 C -0.906070 0.560937 -0.062621 10.116718 0.515816 -0.081707 29 H -0.003807 0.021448 -0.061107 0.515816 0.523914 -0.004930 30 H 0.020903 -0.070944 0.454042 -0.081707 -0.004930 0.548441 31 H -0.080684 0.462422 -0.080632 0.024872 -0.000310 -0.005093 32 H 0.491836 -0.079735 0.032812 -0.012743 0.000081 -0.000339 33 H -0.083548 0.026785 -0.008885 0.009375 -0.000294 0.000082 31 32 33 1 C 0.000031 -0.000400 0.001285 2 C 0.000006 0.000207 0.001853 3 C 0.000001 -0.000014 -0.000222 4 C -0.000000 0.000012 0.000374 5 C -0.000001 -0.000022 -0.000454 6 C -0.000009 0.000091 -0.001441 7 H -0.000000 -0.000000 0.000004 8 H -0.000000 0.000000 0.000000 9 H 0.000000 -0.000000 0.000000 10 H -0.000000 0.000000 0.000001 11 N 0.000000 -0.000002 -0.000119 12 C 0.000002 0.000018 -0.000911 13 H -0.000000 0.000000 -0.000002 14 H 0.000000 0.000000 0.000036 15 H -0.000000 0.000000 -0.000002 16 C 0.000000 0.000002 -0.000143 17 H -0.000000 0.000000 0.000000 18 H 0.000000 -0.000000 -0.000002 19 H 0.000000 -0.000000 0.000001 20 H 0.000000 0.000000 -0.000035 21 N -0.000101 -0.000054 0.011287 22 N 0.000636 0.000176 -0.012312 23 C -0.010588 0.024497 -0.105027 24 C 0.029022 -0.112367 0.513557 25 C -0.080684 0.491836 -0.083548 26 C 0.462422 -0.079735 0.026785 27 C -0.080632 0.032812 -0.008885 28 C 0.024872 -0.012743 0.009375 29 H -0.000310 0.000081 -0.000294 30 H -0.005093 -0.000339 0.000082 31 H 0.547280 -0.004822 -0.000330 32 H -0.004822 0.549615 -0.004972 33 H -0.000330 -0.004972 0.522880 Mulliken charges: 1 1 C -0.243577 2 C 0.861359 3 C -0.451801 4 C -0.140248 5 C -0.171086 6 C -0.198267 7 H 0.149242 8 H 0.133675 9 H 0.145184 10 H 0.142108 11 N 0.058597 12 C -0.349654 13 H 0.179073 14 H 0.196134 15 H 0.179333 16 C -0.319067 17 H 0.183813 18 H 0.177636 19 H 0.171644 20 H 0.173586 21 N 0.248452 22 N -0.281809 23 C 0.042573 24 C 0.032555 25 C -0.274533 26 C -0.048314 27 C -0.122577 28 C -0.077937 29 H 0.122091 30 H 0.116213 31 H 0.118301 32 H 0.116123 33 H 0.131178 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.069991 2 C 0.861359 3 C -0.309693 4 C 0.004935 5 C -0.037411 6 C -0.049024 11 N 0.058597 12 C 0.204887 16 C 0.214026 21 N 0.248452 22 N -0.281809 23 C 0.042573 24 C 0.163733 25 C -0.158410 26 C 0.069986 27 C -0.006364 28 C 0.044154 Electronic spatial extent (au): = 5045.4290 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.3626 Y= 2.7820 Z= -0.1845 Tot= 8.8151 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2517 YY= -74.8014 ZZ= -90.3629 XY= -3.5536 XZ= -3.6357 YZ= -0.5370 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 26.8870 YY= -5.6627 ZZ= -21.2242 XY= -3.5536 XZ= -3.6357 YZ= -0.5370 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.5493 YYY= 18.3026 ZZZ= 0.5911 XYY= -83.3752 XXY= 19.4850 XXZ= 33.1505 XZZ= 4.8795 YZZ= 9.3877 YYZ= -3.0649 XYZ= 10.9719 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4030.9618 YYYY= -1005.3894 ZZZZ= -485.7881 XXXY= 1.6693 XXXZ= -122.6075 YYYX= -35.5381 YYYZ= -16.3130 ZZZX= 7.5847 ZZZY= 3.1378 XXYY= -928.9244 XXZZ= -836.5942 YYZZ= -287.1124 XXYZ= -2.5419 YYXZ= -27.1280 ZZXY= -11.1797 N-N= 1.121453561282D+03 E-N=-3.868685367335D+03 KE= 7.042569028512D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002757517 0.000925428 -0.000582980 2 6 -0.005160636 0.000559086 0.002085599 3 6 0.003812653 -0.000126777 -0.000248530 4 6 -0.001452446 0.000255092 0.003819573 5 6 -0.002001243 -0.000072396 -0.002066200 6 6 0.002151214 0.001172646 -0.000947562 7 1 0.000197311 -0.000149933 0.000272920 8 1 -0.000250201 -0.000286906 0.000041530 9 1 -0.000470261 0.000002407 -0.000213671 10 1 -0.000218710 -0.000024726 -0.000345117 11 7 0.002762633 -0.000111904 -0.001627250 12 6 0.000133620 -0.000155934 -0.000473153 13 1 0.000666244 0.000434566 -0.000132784 14 1 0.000418961 -0.000060235 0.000661956 15 1 0.000223390 -0.000382604 0.000499712 16 6 -0.000113609 0.000090846 0.001248635 17 1 -0.000067627 0.000312980 -0.000866367 18 1 -0.000017260 -0.000401489 -0.000570209 19 1 0.000267686 -0.000065983 -0.000673862 20 1 0.000324941 0.000233194 0.000506105 21 7 0.000469898 -0.002227892 -0.002548317 22 7 0.002304738 -0.003271058 0.002763389 23 6 -0.000913548 0.002829017 -0.000572304 24 6 0.000394626 -0.001747639 -0.000283983 25 6 -0.000684166 0.000797670 -0.000967779 26 6 -0.000181050 0.000920886 -0.000065245 27 6 -0.000270888 0.000568875 -0.000396825 28 6 0.001081560 0.000017817 0.001494448 29 1 -0.000144233 -0.000017273 0.000086110 30 1 -0.000127018 -0.000030189 -0.000097246 31 1 -0.000078849 0.000079266 -0.000010491 32 1 -0.000051683 0.000092774 0.000106255 33 1 -0.000248528 -0.000159613 0.000103645 ------------------------------------------------------------------- Cartesian Forces: Max 0.005160636 RMS 0.001264762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004684464 RMS 0.000820776 Search for a local minimum. Step number 1 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00696 0.00764 0.00832 0.01307 Eigenvalues --- 0.01440 0.01501 0.01689 0.01821 0.01991 Eigenvalues --- 0.01996 0.02103 0.02155 0.02156 0.02176 Eigenvalues --- 0.02182 0.02205 0.02208 0.02216 0.02229 Eigenvalues --- 0.02245 0.02429 0.02781 0.03395 0.05094 Eigenvalues --- 0.06775 0.07270 0.07276 0.07583 0.07627 Eigenvalues --- 0.08217 0.15988 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16731 0.20978 0.22000 0.22000 Eigenvalues --- 0.22000 0.23000 0.23484 0.24994 0.24999 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.30375 Eigenvalues --- 0.30771 0.32238 0.34072 0.34679 0.34690 Eigenvalues --- 0.34864 0.34963 0.35114 0.35302 0.35501 Eigenvalues --- 0.35535 0.35619 0.35639 0.35646 0.35665 Eigenvalues --- 0.35698 0.35727 0.35753 0.35808 0.36116 Eigenvalues --- 0.38754 0.40572 0.41873 0.42713 0.43307 Eigenvalues --- 0.46005 0.46089 0.47144 0.48191 0.50769 Eigenvalues --- 0.55726 0.62519 0.86576 RFO step: Lambda=-3.64164800D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02742098 RMS(Int)= 0.00016563 Iteration 2 RMS(Cart)= 0.00065031 RMS(Int)= 0.00000586 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85889 0.00103 0.00000 0.00378 0.00378 2.86268 R2 2.82321 0.00082 0.00000 0.00283 0.00283 2.82604 R3 2.07209 -0.00053 0.00000 -0.00155 -0.00155 2.07053 R4 2.86452 -0.00235 0.00000 -0.00761 -0.00761 2.85690 R5 2.69356 0.00139 0.00000 0.00336 0.00336 2.69692 R6 2.49001 -0.00468 0.00000 -0.00749 -0.00749 2.48252 R7 2.57357 -0.00292 0.00000 -0.00580 -0.00580 2.56777 R8 2.03901 -0.00035 0.00000 -0.00097 -0.00097 2.03804 R9 2.71696 0.00209 0.00000 0.00487 0.00487 2.72183 R10 2.04869 -0.00051 0.00000 -0.00144 -0.00144 2.04726 R11 2.53099 -0.00136 0.00000 -0.00240 -0.00240 2.52859 R12 2.04469 -0.00022 0.00000 -0.00063 -0.00063 2.04407 R13 2.04650 -0.00027 0.00000 -0.00076 -0.00076 2.04574 R14 2.77811 -0.00152 0.00000 -0.00426 -0.00426 2.77385 R15 2.78790 -0.00087 0.00000 -0.00249 -0.00249 2.78541 R16 2.05896 -0.00072 0.00000 -0.00207 -0.00207 2.05689 R17 2.06181 -0.00024 0.00000 -0.00069 -0.00069 2.06112 R18 2.04815 -0.00033 0.00000 -0.00092 -0.00092 2.04723 R19 2.06199 -0.00065 0.00000 -0.00186 -0.00186 2.06013 R20 2.05735 -0.00051 0.00000 -0.00144 -0.00144 2.05591 R21 2.05187 -0.00045 0.00000 -0.00128 -0.00128 2.05059 R22 2.34552 -0.00240 0.00000 -0.00278 -0.00278 2.34275 R23 2.67292 0.00347 0.00000 0.00801 0.00801 2.68093 R24 2.64993 -0.00075 0.00000 -0.00179 -0.00179 2.64814 R25 2.64052 -0.00091 0.00000 -0.00209 -0.00209 2.63843 R26 2.61355 0.00167 0.00000 0.00343 0.00343 2.61699 R27 2.04383 -0.00008 0.00000 -0.00023 -0.00023 2.04360 R28 2.64191 -0.00036 0.00000 -0.00065 -0.00065 2.64126 R29 2.04639 0.00012 0.00000 0.00033 0.00033 2.04673 R30 2.62781 0.00027 0.00000 0.00070 0.00070 2.62851 R31 2.04682 0.00010 0.00000 0.00028 0.00028 2.04710 R32 2.62366 0.00148 0.00000 0.00310 0.00310 2.62676 R33 2.04557 0.00015 0.00000 0.00043 0.00043 2.04600 R34 2.04609 -0.00000 0.00000 -0.00001 -0.00001 2.04608 A1 2.01292 -0.00031 0.00000 -0.00180 -0.00181 2.01112 A2 1.91414 -0.00010 0.00000 -0.00022 -0.00023 1.91391 A3 1.89318 0.00042 0.00000 0.00021 0.00019 1.89337 A4 1.87444 0.00034 0.00000 0.00335 0.00336 1.87780 A5 1.87638 -0.00066 0.00000 -0.00653 -0.00654 1.86984 A6 1.88920 0.00034 0.00000 0.00543 0.00544 1.89464 A7 2.07378 0.00016 0.00000 0.00170 0.00170 2.07548 A8 2.08966 0.00061 0.00000 0.00197 0.00196 2.09161 A9 2.11958 -0.00077 0.00000 -0.00352 -0.00354 2.11605 A10 2.10240 0.00000 0.00000 -0.00020 -0.00020 2.10220 A11 2.10047 -0.00022 0.00000 -0.00127 -0.00127 2.09920 A12 2.08019 0.00021 0.00000 0.00140 0.00139 2.08158 A13 2.15139 -0.00021 0.00000 -0.00179 -0.00180 2.14959 A14 2.06619 0.00004 0.00000 0.00049 0.00049 2.06668 A15 2.06559 0.00017 0.00000 0.00128 0.00128 2.06686 A16 2.08418 0.00102 0.00000 0.00428 0.00428 2.08846 A17 2.08218 -0.00043 0.00000 -0.00165 -0.00165 2.08053 A18 2.11682 -0.00059 0.00000 -0.00262 -0.00262 2.11420 A19 2.13918 -0.00065 0.00000 -0.00211 -0.00212 2.13706 A20 2.01189 0.00054 0.00000 0.00253 0.00251 2.01441 A21 2.13171 0.00012 0.00000 -0.00014 -0.00016 2.13155 A22 2.16832 0.00018 0.00000 0.00071 0.00070 2.16902 A23 2.11748 -0.00014 0.00000 -0.00059 -0.00060 2.11688 A24 1.99735 -0.00004 0.00000 -0.00017 -0.00018 1.99717 A25 1.88769 -0.00048 0.00000 -0.00413 -0.00414 1.88356 A26 1.91613 -0.00069 0.00000 -0.00387 -0.00388 1.91225 A27 1.94898 -0.00011 0.00000 0.00003 0.00003 1.94901 A28 1.90507 0.00031 0.00000 0.00050 0.00048 1.90555 A29 1.90494 0.00018 0.00000 0.00039 0.00038 1.90532 A30 1.90057 0.00079 0.00000 0.00703 0.00703 1.90761 A31 1.92963 -0.00078 0.00000 -0.00523 -0.00524 1.92438 A32 1.92837 -0.00037 0.00000 -0.00223 -0.00224 1.92613 A33 1.89167 -0.00056 0.00000 -0.00319 -0.00319 1.88848 A34 1.91680 0.00051 0.00000 0.00258 0.00257 1.91937 A35 1.90154 0.00064 0.00000 0.00386 0.00385 1.90539 A36 1.89513 0.00059 0.00000 0.00441 0.00440 1.89953 A37 1.93780 0.00301 0.00000 0.01201 0.01201 1.94981 A38 2.04154 -0.00350 0.00000 -0.01400 -0.01400 2.02755 A39 2.17134 0.00001 0.00000 0.00033 0.00032 2.17166 A40 2.00647 0.00073 0.00000 0.00320 0.00319 2.00966 A41 2.10535 -0.00074 0.00000 -0.00348 -0.00349 2.10186 A42 2.07898 0.00069 0.00000 0.00281 0.00281 2.08179 A43 2.09252 -0.00046 0.00000 -0.00207 -0.00209 2.09044 A44 2.11161 -0.00023 0.00000 -0.00066 -0.00067 2.11094 A45 2.09997 0.00009 0.00000 0.00058 0.00058 2.10056 A46 2.09221 -0.00006 0.00000 -0.00040 -0.00040 2.09181 A47 2.09098 -0.00002 0.00000 -0.00016 -0.00016 2.09081 A48 2.10244 -0.00081 0.00000 -0.00323 -0.00323 2.09921 A49 2.08862 0.00039 0.00000 0.00153 0.00153 2.09015 A50 2.09210 0.00042 0.00000 0.00172 0.00172 2.09382 A51 2.08911 0.00023 0.00000 0.00121 0.00121 2.09031 A52 2.09875 -0.00012 0.00000 -0.00062 -0.00062 2.09813 A53 2.09531 -0.00011 0.00000 -0.00057 -0.00057 2.09474 A54 2.09046 0.00055 0.00000 0.00214 0.00214 2.09260 A55 2.07470 -0.00026 0.00000 -0.00099 -0.00099 2.07371 A56 2.11803 -0.00029 0.00000 -0.00115 -0.00115 2.11688 D1 0.07790 -0.00018 0.00000 -0.00052 -0.00052 0.07738 D2 -3.08301 -0.00008 0.00000 0.00844 0.00845 -3.07456 D3 2.19620 -0.00003 0.00000 0.00244 0.00243 2.19862 D4 -0.96471 0.00007 0.00000 0.01139 0.01140 -0.95331 D5 -2.02698 0.00056 0.00000 0.00898 0.00897 -2.01802 D6 1.09529 0.00067 0.00000 0.01793 0.01794 1.11323 D7 -0.06217 0.00024 0.00000 0.00650 0.00649 -0.05568 D8 3.10927 -0.00001 0.00000 -0.00397 -0.00399 3.10528 D9 -2.20178 0.00032 0.00000 0.00545 0.00545 -2.19633 D10 0.96966 0.00007 0.00000 -0.00502 -0.00503 0.96463 D11 2.05185 0.00008 0.00000 0.00073 0.00074 2.05259 D12 -1.05990 -0.00016 0.00000 -0.00974 -0.00974 -1.06964 D13 -2.58070 -0.00022 0.00000 0.01801 0.01801 -2.56269 D14 1.51493 0.00031 0.00000 0.02422 0.02421 1.53914 D15 -0.50491 0.00008 0.00000 0.02092 0.02092 -0.48398 D16 -0.04986 0.00008 0.00000 -0.00289 -0.00289 -0.05275 D17 3.10859 0.00009 0.00000 0.00209 0.00209 3.11068 D18 3.11139 -0.00004 0.00000 -0.01207 -0.01206 3.09933 D19 -0.01334 -0.00003 0.00000 -0.00709 -0.00708 -0.02042 D20 0.08691 0.00000 0.00000 -0.00041 -0.00041 0.08650 D21 -3.06398 -0.00011 0.00000 -0.00850 -0.00850 -3.07247 D22 -3.07452 0.00012 0.00000 0.00884 0.00884 -3.06568 D23 0.05778 0.00001 0.00000 0.00075 0.00075 0.05853 D24 -0.00052 0.00001 0.00000 0.00095 0.00096 0.00044 D25 -3.13454 0.00005 0.00000 0.00416 0.00417 -3.13038 D26 3.12440 -0.00001 0.00000 -0.00400 -0.00399 3.12041 D27 -0.00962 0.00003 0.00000 -0.00079 -0.00079 -0.01041 D28 0.01939 0.00002 0.00000 0.00490 0.00490 0.02429 D29 -3.12301 0.00015 0.00000 0.00737 0.00737 -3.11564 D30 -3.12978 -0.00002 0.00000 0.00169 0.00169 -3.12808 D31 0.01101 0.00011 0.00000 0.00417 0.00417 0.01518 D32 0.01526 -0.00014 0.00000 -0.00854 -0.00855 0.00671 D33 3.12498 0.00013 0.00000 0.00268 0.00267 3.12765 D34 -3.12551 -0.00026 0.00000 -0.01107 -0.01107 -3.13658 D35 -0.01579 0.00001 0.00000 0.00015 0.00015 -0.01564 D36 2.37462 0.00003 0.00000 0.00079 0.00078 2.37540 D37 -1.83150 -0.00028 0.00000 -0.00328 -0.00328 -1.83477 D38 0.27827 0.00018 0.00000 0.00297 0.00297 0.28124 D39 -0.75825 0.00013 0.00000 0.00838 0.00838 -0.74987 D40 1.31882 -0.00017 0.00000 0.00431 0.00432 1.32314 D41 -2.85460 0.00029 0.00000 0.01057 0.01057 -2.84403 D42 -1.21894 0.00003 0.00000 -0.00239 -0.00239 -1.22133 D43 0.90670 -0.00009 0.00000 -0.00415 -0.00415 0.90254 D44 2.98119 0.00006 0.00000 -0.00204 -0.00204 2.97915 D45 1.91421 -0.00006 0.00000 -0.00973 -0.00973 1.90448 D46 -2.24334 -0.00019 0.00000 -0.01149 -0.01149 -2.25483 D47 -0.16884 -0.00003 0.00000 -0.00938 -0.00938 -0.17822 D48 -3.10158 -0.00050 0.00000 -0.01452 -0.01452 -3.11611 D49 0.09431 -0.00014 0.00000 -0.00842 -0.00842 0.08589 D50 -3.05642 -0.00003 0.00000 -0.00274 -0.00273 -3.05915 D51 3.13978 0.00010 0.00000 0.00436 0.00435 -3.13905 D52 0.01021 -0.00007 0.00000 -0.00316 -0.00316 0.00705 D53 0.00781 -0.00003 0.00000 -0.00166 -0.00166 0.00615 D54 -3.12176 -0.00020 0.00000 -0.00918 -0.00917 -3.13093 D55 3.13873 -0.00006 0.00000 -0.00286 -0.00286 3.13587 D56 -0.00378 0.00002 0.00000 0.00044 0.00044 -0.00334 D57 -0.01162 0.00005 0.00000 0.00261 0.00261 -0.00901 D58 3.12905 0.00013 0.00000 0.00591 0.00591 3.13496 D59 0.00027 -0.00001 0.00000 -0.00020 -0.00020 0.00006 D60 -3.13483 -0.00010 0.00000 -0.00440 -0.00440 -3.13923 D61 3.12970 0.00016 0.00000 0.00739 0.00739 3.13709 D62 -0.00540 0.00007 0.00000 0.00319 0.00320 -0.00220 D63 -0.00456 0.00002 0.00000 0.00112 0.00112 -0.00344 D64 -3.13897 -0.00005 0.00000 -0.00248 -0.00248 -3.14145 D65 3.13054 0.00011 0.00000 0.00531 0.00531 3.13585 D66 -0.00387 0.00004 0.00000 0.00171 0.00171 -0.00215 D67 0.00076 0.00000 0.00000 -0.00017 -0.00017 0.00059 D68 -3.13507 -0.00008 0.00000 -0.00365 -0.00365 -3.13871 D69 3.13515 0.00008 0.00000 0.00344 0.00344 3.13859 D70 -0.00067 -0.00000 0.00000 -0.00004 -0.00004 -0.00071 D71 0.00725 -0.00003 0.00000 -0.00165 -0.00166 0.00559 D72 -3.13340 -0.00011 0.00000 -0.00504 -0.00505 -3.13844 D73 -3.14010 0.00004 0.00000 0.00182 0.00182 -3.13828 D74 0.00244 -0.00003 0.00000 -0.00157 -0.00157 0.00087 Item Value Threshold Converged? Maximum Force 0.004684 0.000450 NO RMS Force 0.000821 0.000300 NO Maximum Displacement 0.088872 0.001800 NO RMS Displacement 0.027602 0.001200 NO Predicted change in Energy=-1.829827D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005410 -0.012441 -0.009270 2 6 0 -0.002978 0.013448 1.505348 3 6 0 1.242396 0.030441 2.202136 4 6 0 2.414795 -0.038266 1.518677 5 6 0 2.485650 -0.130060 0.083024 6 6 0 1.358115 -0.122282 -0.637421 7 1 0 1.365332 -0.176453 -1.718600 8 1 0 3.453556 -0.205846 -0.393875 9 1 0 3.340539 -0.033516 2.081391 10 1 0 1.262109 0.077751 3.279401 11 7 0 -1.146071 0.031663 2.152490 12 6 0 -2.461503 -0.075849 1.510083 13 1 0 -3.065576 -0.765195 2.097149 14 1 0 -2.943434 0.902535 1.498644 15 1 0 -2.382098 -0.447718 0.495661 16 6 0 -1.192405 0.144018 3.621446 17 1 0 -0.827714 -0.774349 4.081973 18 1 0 -0.595099 0.989786 3.955387 19 1 0 -2.224052 0.305392 3.916676 20 1 0 -0.595213 -0.856186 -0.366842 21 7 0 -0.617256 1.269408 -0.513961 22 7 0 -1.234862 1.092915 -1.574309 23 6 0 -1.831332 2.244182 -2.150059 24 6 0 -1.680049 3.546408 -1.655024 25 6 0 -2.314487 4.594398 -2.300788 26 6 0 -3.097197 4.355665 -3.433890 27 6 0 -3.242784 3.062839 -3.925962 28 6 0 -2.606888 2.005253 -3.286190 29 1 0 -2.700956 0.989712 -3.649719 30 1 0 -3.847173 2.879409 -4.805336 31 1 0 -3.589048 5.182642 -3.931566 32 1 0 -2.202139 5.604871 -1.927443 33 1 0 -1.068848 3.720666 -0.780063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514863 0.000000 3 C 2.534223 1.427150 0.000000 4 C 2.853143 2.418363 1.358807 0.000000 5 C 2.484741 2.869995 2.462128 1.440329 0.000000 6 C 1.495476 2.542136 2.846014 2.402580 1.338071 7 H 2.190456 3.507446 3.928115 3.405941 2.122054 8 H 3.474915 3.950033 3.418235 2.182879 1.081674 9 H 3.936292 3.393102 2.102588 1.083361 2.175690 10 H 3.521759 2.179872 1.078484 2.107675 3.428858 11 N 2.449706 1.313692 2.388983 3.617510 4.183090 12 C 2.897950 2.460150 3.769496 4.876450 5.149150 13 H 3.799288 3.214967 4.382086 5.558554 5.939377 14 H 3.436083 3.071938 4.333200 5.440232 5.704838 15 H 2.478834 2.625330 4.034557 4.921829 4.895523 16 C 3.826401 2.430978 2.820567 4.179325 5.111129 17 H 4.244157 2.817766 2.909781 4.198353 5.233075 18 H 4.133229 2.703060 2.714889 4.006733 5.073487 19 H 4.525989 3.291337 3.877049 5.233298 6.088333 20 H 1.095678 2.147580 3.280634 3.644767 3.197085 21 N 1.511808 2.456091 3.517176 3.877495 3.455854 22 N 2.282419 3.488134 4.639741 4.915906 4.252603 23 C 3.612332 4.656292 5.769753 6.057953 5.409252 24 C 4.267866 5.028153 5.981670 6.300001 5.821535 25 C 5.644107 6.388650 7.331947 7.643036 7.144535 26 C 6.358816 7.268088 8.324927 8.614906 7.978633 27 C 5.945468 7.020987 8.177154 8.442106 7.686451 28 C 4.651171 5.805727 6.988460 7.244309 6.468779 29 H 4.645600 5.899737 7.121407 7.344384 6.487537 30 H 6.797606 7.925673 9.117290 9.365800 8.547374 31 H 7.435955 8.315077 9.354695 9.644126 9.013528 32 H 6.332997 6.919853 7.745483 8.064541 7.675075 33 H 3.960333 4.483597 5.277605 5.616898 5.311070 6 7 8 9 10 6 C 0.000000 7 H 1.082560 0.000000 8 H 2.111200 2.473143 0.000000 9 H 3.365980 4.285068 2.483830 0.000000 10 H 3.923101 5.005526 4.286703 2.401558 0.000000 11 N 3.752100 4.619069 5.262789 4.487647 2.659207 12 C 4.382169 5.007912 6.215293 5.830255 4.125453 13 H 5.240253 5.877032 7.001224 6.447783 4.564770 14 H 4.910840 5.484555 6.762515 6.379977 4.640900 15 H 3.921605 4.361167 5.908014 5.952704 4.615796 16 C 4.971320 5.929656 6.150623 4.790707 2.479118 17 H 5.241728 6.230054 6.219781 4.682467 2.395319 18 H 5.113280 6.115353 6.061124 4.477529 2.176692 19 H 5.809873 6.698671 7.146849 5.869226 3.551233 20 H 2.104119 2.476494 4.100756 4.707523 4.197257 21 N 2.419533 2.733556 4.331548 4.908932 4.397915 22 N 3.012971 2.897089 5.006143 5.963832 5.551930 23 C 4.249800 4.032901 6.084148 7.059839 6.613761 24 C 4.870856 4.810206 6.482577 7.209920 6.710918 25 C 6.204988 6.053184 7.742673 8.520587 8.020639 26 C 6.908115 6.587600 8.541747 9.546082 9.075922 27 C 6.490591 6.049809 8.246266 9.434821 9.006779 28 C 5.221459 4.795384 7.069895 8.266764 7.860749 29 H 5.175571 4.650147 7.064552 8.390011 8.034318 30 H 7.312776 6.785016 9.070856 10.371854 9.965792 31 H 7.966683 7.626467 9.547216 10.553821 10.079270 32 H 6.865847 6.796629 8.252463 8.864730 8.346334 33 H 4.547389 4.689736 6.001564 6.459450 5.931563 11 12 13 14 15 11 N 0.000000 12 C 1.467857 0.000000 13 H 2.079072 1.088462 0.000000 14 H 2.101534 1.090699 1.776077 0.000000 15 H 2.121945 1.083348 1.769942 1.773205 0.000000 16 C 1.473975 2.473218 2.580488 2.854424 3.396477 17 H 2.115162 3.125986 2.991260 3.736549 3.922299 18 H 2.114713 3.255542 3.554752 3.399688 4.150842 19 H 2.085503 2.448146 2.272663 2.592483 3.506493 20 H 2.727408 2.759494 3.490304 3.476676 2.025763 21 N 2.986908 3.050855 4.117253 3.097786 2.661302 22 N 3.875974 3.519109 4.503742 3.521151 2.823912 23 C 4.886384 4.379075 5.349625 4.043491 3.814381 24 C 5.209196 4.873327 5.881191 4.304861 4.590356 25 C 6.481931 6.029557 6.973609 5.334896 5.766077 26 C 7.328814 6.669729 7.537678 6.023092 6.247017 27 C 7.108573 6.325531 7.138845 5.846612 5.711002 28 C 5.967267 5.230330 6.071747 4.921776 4.513313 29 H 6.082857 5.274117 6.019895 5.154807 4.399097 30 H 7.988551 7.109018 7.844637 6.668203 6.427814 31 H 8.337653 7.650793 8.485057 6.944301 7.263472 32 H 6.987258 6.644880 7.584234 5.865113 6.522090 33 H 4.713233 4.647341 5.691064 4.080250 4.552749 16 17 18 19 20 16 C 0.000000 17 H 1.090176 0.000000 18 H 1.087940 1.783902 0.000000 19 H 1.085126 1.772830 1.767309 0.000000 20 H 4.154935 4.455638 4.699923 4.727674 0.000000 21 N 4.324221 5.034267 4.478142 4.810578 2.130793 22 N 5.281863 5.970425 5.567538 5.634679 2.380362 23 C 6.174884 6.996928 6.354389 6.381098 3.784195 24 C 6.297236 7.232465 6.260203 6.468691 4.713715 25 C 7.492517 8.471929 7.422214 7.553848 6.033649 26 C 8.434688 9.378475 8.496531 8.437885 6.544470 27 C 8.347870 9.202369 8.568748 8.375458 5.919098 28 C 7.292488 8.073504 7.584122 7.410625 4.556013 29 H 7.474006 8.148620 7.891279 7.612231 4.314948 30 H 9.248827 10.072305 9.533988 9.237617 6.650575 31 H 9.390401 10.359900 9.420605 9.340540 7.624811 32 H 7.850519 8.871109 7.647828 7.889150 6.838343 33 H 5.672826 6.625911 5.486951 5.920975 4.619811 21 22 23 24 25 21 N 0.000000 22 N 1.239728 0.000000 23 C 2.258535 1.418689 0.000000 24 C 2.759761 2.494861 1.401335 0.000000 25 C 4.138708 3.735471 2.404096 1.384849 0.000000 26 C 4.919458 4.191881 2.776508 2.414036 1.397693 27 C 4.663855 3.666418 2.411686 2.798775 2.418388 28 C 3.490752 2.375994 1.396197 2.427940 2.785711 29 H 3.775317 2.543110 2.139841 3.399670 3.868170 30 H 5.607171 4.522749 3.393762 3.881467 3.400452 31 H 5.985396 5.274914 3.859778 3.391782 2.151737 32 H 4.827631 4.627966 3.388405 2.141042 1.083080 33 H 2.506673 2.750175 2.153666 1.081429 2.151193 26 27 28 29 30 26 C 0.000000 27 C 1.390946 0.000000 28 C 2.405547 1.390022 0.000000 29 H 3.396061 2.160496 1.082740 0.000000 30 H 2.150037 1.082696 2.147152 2.494037 0.000000 31 H 1.083278 2.147905 3.387765 4.295208 2.476890 32 H 2.151981 3.396902 3.868754 4.951237 4.291450 33 H 3.400032 3.880131 3.404244 4.284485 4.962824 31 32 33 31 H 0.000000 32 H 2.473520 0.000000 33 H 4.291941 2.480133 0.000000 Stoichiometry C14H16N3(1+) Framework group C1[X(C14H16N3)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271466 -0.592983 -0.681437 2 6 0 -2.340035 0.279896 -0.056097 3 6 0 -3.414815 -0.342124 0.647250 4 6 0 -3.510060 -1.696520 0.701070 5 6 0 -2.561393 -2.578702 0.071521 6 6 0 -1.512134 -2.065567 -0.581304 7 1 0 -0.768345 -2.691389 -1.057812 8 1 0 -2.712481 -3.647913 0.134596 9 1 0 -4.345149 -2.133723 1.235066 10 1 0 -4.171966 0.259061 1.125189 11 7 0 -2.258545 1.587093 -0.157984 12 6 0 -1.236594 2.293192 -0.940062 13 1 0 -1.729812 3.090055 -1.493682 14 1 0 -0.497678 2.729027 -0.266509 15 1 0 -0.738408 1.630933 -1.637820 16 6 0 -3.231979 2.469189 0.510548 17 1 0 -4.206917 2.388747 0.029393 18 1 0 -3.315183 2.211286 1.564197 19 1 0 -2.876607 3.491064 0.427008 20 1 0 -1.168722 -0.345755 -1.743902 21 7 0 0.043618 -0.308722 0.007994 22 7 0 1.002375 -0.416495 -0.770528 23 6 0 2.288754 -0.200600 -0.212587 24 6 0 2.534690 0.021127 1.149064 25 6 0 3.835791 0.223163 1.578160 26 6 0 4.892022 0.206152 0.662937 27 6 0 4.646140 -0.018095 -0.687613 28 6 0 3.343701 -0.225213 -1.126834 29 1 0 3.124547 -0.404862 -2.171834 30 1 0 5.465376 -0.033711 -1.395313 31 1 0 5.906078 0.365172 1.009196 32 1 0 4.036721 0.393190 2.628770 33 1 0 1.710691 0.028196 1.849396 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8923743 0.2483475 0.2192906 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 589 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 842 primitive gaussians, 589 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1121.9948239558 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 1.21D-06 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/556585/Gau-30234.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000126 0.000322 0.001593 Ang= -0.19 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18095808. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2435. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 2444 2408. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2435. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-12 for 2353 2296. Error on total polarization charges = 0.01581 SCF Done: E(RB3LYP) = -707.339137313 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001405116 0.001493495 -0.001374179 2 6 -0.002057864 -0.000162042 0.000551894 3 6 0.001907186 0.000150183 -0.000218209 4 6 -0.000455365 -0.000054444 0.001230929 5 6 -0.000691431 0.000089493 -0.000893377 6 6 0.001175236 -0.000244503 -0.000000309 7 1 0.000034037 0.000025102 0.000047545 8 1 0.000093417 0.000000408 0.000020495 9 1 0.000076400 -0.000001034 -0.000189976 10 1 -0.000108915 0.000078294 -0.000100759 11 7 0.001402004 -0.000188741 -0.001060424 12 6 -0.000189099 0.000178151 -0.000206425 13 1 -0.000137493 0.000013515 -0.000072259 14 1 -0.000050966 -0.000030845 0.000082286 15 1 0.000027253 -0.000040551 0.000036226 16 6 -0.000307095 0.000196631 0.000834848 17 1 -0.000068282 -0.000009883 -0.000057213 18 1 -0.000097851 -0.000131007 -0.000031591 19 1 0.000096670 0.000084221 -0.000003847 20 1 0.000199532 -0.000131672 0.000148108 21 7 0.000472792 -0.001555176 0.000483629 22 7 0.000706509 -0.001547145 0.002174821 23 6 -0.000827285 0.002212116 -0.001557813 24 6 0.000067767 -0.000415415 -0.000029905 25 6 -0.000163164 -0.000007211 -0.000188166 26 6 0.000021849 0.000048383 0.000054871 27 6 -0.000065021 0.000034897 -0.000020051 28 6 0.000384168 0.000030938 0.000439863 29 1 -0.000124879 -0.000020906 -0.000156941 30 1 0.000021573 -0.000097438 -0.000005901 31 1 0.000028349 -0.000054319 -0.000009396 32 1 0.000094042 -0.000048487 0.000096061 33 1 -0.000058960 0.000104990 -0.000024834 ------------------------------------------------------------------- Cartesian Forces: Max 0.002212116 RMS 0.000653838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002288225 RMS 0.000347923 Search for a local minimum. Step number 2 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.91D-04 DEPred=-1.83D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.17D-02 DXNew= 5.0454D-01 2.1505D-01 Trust test= 1.04D+00 RLast= 7.17D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00219 0.00688 0.00765 0.00833 0.01319 Eigenvalues --- 0.01450 0.01490 0.01705 0.01816 0.01987 Eigenvalues --- 0.01998 0.02100 0.02154 0.02156 0.02171 Eigenvalues --- 0.02180 0.02201 0.02207 0.02221 0.02229 Eigenvalues --- 0.02245 0.02424 0.02783 0.03693 0.05128 Eigenvalues --- 0.06635 0.07274 0.07319 0.07618 0.07671 Eigenvalues --- 0.08181 0.15493 0.15994 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16167 0.16905 0.20829 0.21428 0.22000 Eigenvalues --- 0.22006 0.23008 0.23098 0.24214 0.24997 Eigenvalues --- 0.24998 0.25000 0.25000 0.27246 0.30127 Eigenvalues --- 0.31195 0.32215 0.34056 0.34630 0.34689 Eigenvalues --- 0.34823 0.34931 0.35252 0.35375 0.35508 Eigenvalues --- 0.35538 0.35619 0.35633 0.35646 0.35663 Eigenvalues --- 0.35697 0.35752 0.35806 0.36092 0.36957 Eigenvalues --- 0.37959 0.40196 0.41514 0.42092 0.42715 Eigenvalues --- 0.45970 0.46113 0.47154 0.48814 0.50673 Eigenvalues --- 0.55405 0.61751 0.85968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.27340615D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.90437 -0.90437 Iteration 1 RMS(Cart)= 0.04812611 RMS(Int)= 0.00079286 Iteration 2 RMS(Cart)= 0.00140493 RMS(Int)= 0.00000609 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000606 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86268 0.00014 0.00342 -0.00148 0.00195 2.86462 R2 2.82604 0.00071 0.00256 0.00070 0.00326 2.82930 R3 2.07053 -0.00006 -0.00141 0.00069 -0.00072 2.06981 R4 2.85690 -0.00175 -0.00689 -0.00167 -0.00856 2.84835 R5 2.69692 0.00124 0.00304 0.00127 0.00432 2.70124 R6 2.48252 -0.00083 -0.00677 0.00279 -0.00398 2.47854 R7 2.56777 -0.00059 -0.00524 0.00204 -0.00321 2.56457 R8 2.03804 -0.00010 -0.00088 0.00026 -0.00062 2.03742 R9 2.72183 0.00063 0.00440 -0.00121 0.00319 2.72502 R10 2.04726 -0.00003 -0.00130 0.00071 -0.00059 2.04666 R11 2.52859 -0.00058 -0.00217 0.00024 -0.00193 2.52666 R12 2.04407 0.00008 -0.00057 0.00057 0.00000 2.04407 R13 2.04574 -0.00005 -0.00068 0.00028 -0.00041 2.04533 R14 2.77385 0.00038 -0.00386 0.00348 -0.00037 2.77347 R15 2.78541 0.00075 -0.00225 0.00361 0.00136 2.78677 R16 2.05689 0.00003 -0.00187 0.00124 -0.00063 2.05627 R17 2.06112 -0.00001 -0.00063 0.00035 -0.00028 2.06085 R18 2.04723 -0.00001 -0.00083 0.00048 -0.00035 2.04688 R19 2.06013 -0.00003 -0.00168 0.00093 -0.00075 2.05938 R20 2.05591 -0.00017 -0.00131 0.00029 -0.00101 2.05490 R21 2.05059 -0.00008 -0.00116 0.00048 -0.00068 2.04991 R22 2.34275 -0.00074 -0.00251 0.00065 -0.00186 2.34089 R23 2.68093 0.00229 0.00724 0.00102 0.00826 2.68920 R24 2.64814 -0.00034 -0.00162 0.00020 -0.00142 2.64672 R25 2.63843 -0.00032 -0.00189 0.00041 -0.00148 2.63695 R26 2.61699 0.00003 0.00311 -0.00185 0.00126 2.61824 R27 2.04360 -0.00004 -0.00021 0.00002 -0.00018 2.04342 R28 2.64126 -0.00006 -0.00059 0.00025 -0.00034 2.64092 R29 2.04673 -0.00000 0.00030 -0.00019 0.00011 2.04684 R30 2.62851 -0.00004 0.00063 -0.00045 0.00018 2.62869 R31 2.04710 -0.00005 0.00026 -0.00030 -0.00005 2.04705 R32 2.62676 -0.00006 0.00280 -0.00185 0.00095 2.62771 R33 2.04600 0.00001 0.00039 -0.00021 0.00018 2.04617 R34 2.04608 0.00008 -0.00001 0.00024 0.00024 2.04632 A1 2.01112 0.00004 -0.00163 0.00100 -0.00065 2.01047 A2 1.91391 -0.00006 -0.00021 -0.00098 -0.00119 1.91272 A3 1.89337 -0.00034 0.00017 -0.00262 -0.00247 1.89090 A4 1.87780 -0.00004 0.00304 -0.00195 0.00109 1.87889 A5 1.86984 0.00021 -0.00591 0.00483 -0.00110 1.86874 A6 1.89464 0.00021 0.00492 -0.00019 0.00473 1.89937 A7 2.07548 -0.00032 0.00154 -0.00191 -0.00038 2.07510 A8 2.09161 -0.00061 0.00177 -0.00380 -0.00205 2.08956 A9 2.11605 0.00092 -0.00320 0.00561 0.00240 2.11844 A10 2.10220 0.00013 -0.00018 0.00083 0.00065 2.10285 A11 2.09920 -0.00018 -0.00115 -0.00037 -0.00152 2.09768 A12 2.08158 0.00005 0.00126 -0.00038 0.00087 2.08245 A13 2.14959 -0.00005 -0.00162 0.00056 -0.00106 2.14853 A14 2.06668 0.00023 0.00044 0.00127 0.00172 2.06839 A15 2.06686 -0.00018 0.00116 -0.00180 -0.00064 2.06623 A16 2.08846 0.00021 0.00387 -0.00167 0.00219 2.09065 A17 2.08053 -0.00017 -0.00149 0.00014 -0.00136 2.07917 A18 2.11420 -0.00004 -0.00237 0.00154 -0.00083 2.11336 A19 2.13706 -0.00002 -0.00192 0.00110 -0.00083 2.13623 A20 2.01441 0.00005 0.00227 -0.00111 0.00115 2.01556 A21 2.13155 -0.00003 -0.00014 -0.00013 -0.00029 2.13126 A22 2.16902 -0.00048 0.00063 -0.00237 -0.00175 2.16727 A23 2.11688 0.00074 -0.00054 0.00344 0.00289 2.11977 A24 1.99717 -0.00025 -0.00016 -0.00093 -0.00110 1.99607 A25 1.88356 0.00022 -0.00374 0.00366 -0.00009 1.88346 A26 1.91225 0.00001 -0.00351 0.00227 -0.00124 1.91101 A27 1.94901 -0.00008 0.00003 -0.00053 -0.00051 1.94851 A28 1.90555 -0.00012 0.00043 -0.00111 -0.00069 1.90486 A29 1.90532 -0.00008 0.00035 -0.00076 -0.00042 1.90490 A30 1.90761 0.00005 0.00636 -0.00347 0.00289 1.91049 A31 1.92438 -0.00007 -0.00474 0.00249 -0.00226 1.92213 A32 1.92613 0.00004 -0.00203 0.00154 -0.00049 1.92564 A33 1.88848 0.00003 -0.00289 0.00190 -0.00100 1.88748 A34 1.91937 0.00004 0.00233 -0.00106 0.00126 1.92063 A35 1.90539 0.00002 0.00348 -0.00205 0.00143 1.90681 A36 1.89953 -0.00005 0.00398 -0.00289 0.00109 1.90062 A37 1.94981 -0.00068 0.01086 -0.00950 0.00137 1.95118 A38 2.02755 0.00115 -0.01266 0.01257 -0.00008 2.02747 A39 2.17166 0.00019 0.00029 0.00065 0.00094 2.17259 A40 2.00966 -0.00026 0.00289 -0.00279 0.00009 2.00975 A41 2.10186 0.00007 -0.00315 0.00213 -0.00102 2.10084 A42 2.08179 -0.00004 0.00254 -0.00179 0.00075 2.08254 A43 2.09044 0.00014 -0.00189 0.00206 0.00016 2.09060 A44 2.11094 -0.00010 -0.00061 -0.00028 -0.00090 2.11004 A45 2.10056 0.00004 0.00053 -0.00008 0.00045 2.10101 A46 2.09181 -0.00016 -0.00036 -0.00084 -0.00121 2.09061 A47 2.09081 0.00013 -0.00015 0.00091 0.00075 2.09157 A48 2.09921 -0.00009 -0.00292 0.00150 -0.00142 2.09779 A49 2.09015 0.00008 0.00138 -0.00050 0.00088 2.09102 A50 2.09382 0.00002 0.00155 -0.00100 0.00055 2.09437 A51 2.09031 -0.00004 0.00109 -0.00083 0.00026 2.09058 A52 2.09813 0.00012 -0.00057 0.00108 0.00052 2.09864 A53 2.09474 -0.00008 -0.00052 -0.00026 -0.00078 2.09396 A54 2.09260 0.00007 0.00193 -0.00094 0.00099 2.09358 A55 2.07371 0.00015 -0.00089 0.00164 0.00074 2.07445 A56 2.11688 -0.00022 -0.00104 -0.00069 -0.00173 2.11514 D1 0.07738 0.00002 -0.00047 0.00181 0.00133 0.07871 D2 -3.07456 -0.00005 0.00764 -0.00944 -0.00179 -3.07635 D3 2.19862 -0.00004 0.00220 -0.00080 0.00139 2.20001 D4 -0.95331 -0.00011 0.01031 -0.01205 -0.00173 -0.95504 D5 -2.01802 -0.00002 0.00811 -0.00313 0.00497 -2.01304 D6 1.11323 -0.00010 0.01622 -0.01438 0.00185 1.11509 D7 -0.05568 -0.00000 0.00587 -0.00477 0.00109 -0.05459 D8 3.10528 0.00005 -0.00361 0.00297 -0.00065 3.10463 D9 -2.19633 0.00007 0.00493 -0.00269 0.00224 -2.19409 D10 0.96463 0.00012 -0.00455 0.00505 0.00049 0.96512 D11 2.05259 -0.00026 0.00067 -0.00394 -0.00326 2.04932 D12 -1.06964 -0.00021 -0.00881 0.00379 -0.00501 -1.07465 D13 -2.56269 0.00017 0.01629 0.04764 0.06393 -2.49876 D14 1.53914 0.00020 0.02189 0.04501 0.06689 1.60603 D15 -0.48398 0.00003 0.01892 0.04486 0.06379 -0.42019 D16 -0.05275 -0.00006 -0.00261 -0.00046 -0.00308 -0.05583 D17 3.11068 -0.00007 0.00189 -0.00500 -0.00312 3.10756 D18 3.09933 0.00003 -0.01090 0.01101 0.00012 3.09945 D19 -0.02042 0.00001 -0.00640 0.00647 0.00008 -0.02033 D20 0.08650 -0.00012 -0.00037 -0.00412 -0.00448 0.08202 D21 -3.07247 -0.00005 -0.00769 0.00613 -0.00155 -3.07402 D22 -3.06568 -0.00020 0.00799 -0.01569 -0.00770 -3.07338 D23 0.05853 -0.00013 0.00068 -0.00544 -0.00476 0.05376 D24 0.00044 0.00006 0.00087 0.00159 0.00248 0.00292 D25 -3.13038 0.00000 0.00377 -0.00311 0.00067 -3.12971 D26 3.12041 0.00007 -0.00361 0.00608 0.00248 3.12290 D27 -0.01041 0.00001 -0.00071 0.00139 0.00068 -0.00973 D28 0.02429 -0.00002 0.00443 -0.00436 0.00007 0.02436 D29 -3.11564 -0.00005 0.00667 -0.00588 0.00078 -3.11486 D30 -3.12808 0.00004 0.00153 0.00035 0.00189 -3.12619 D31 0.01518 0.00001 0.00377 -0.00117 0.00260 0.01778 D32 0.00671 -0.00001 -0.00773 0.00589 -0.00184 0.00487 D33 3.12765 -0.00007 0.00241 -0.00237 0.00004 3.12768 D34 -3.13658 0.00002 -0.01001 0.00744 -0.00257 -3.13915 D35 -0.01564 -0.00003 0.00014 -0.00082 -0.00069 -0.01633 D36 2.37540 0.00002 0.00071 0.00038 0.00108 2.37648 D37 -1.83477 0.00001 -0.00297 0.00246 -0.00050 -1.83527 D38 0.28124 0.00003 0.00269 -0.00072 0.00197 0.28321 D39 -0.74987 -0.00005 0.00758 -0.00928 -0.00170 -0.75157 D40 1.32314 -0.00006 0.00390 -0.00720 -0.00328 1.31985 D41 -2.84403 -0.00004 0.00956 -0.01038 -0.00082 -2.84485 D42 -1.22133 -0.00009 -0.00216 -0.00875 -0.01092 -1.23225 D43 0.90254 -0.00006 -0.00375 -0.00740 -0.01116 0.89139 D44 2.97915 -0.00009 -0.00185 -0.00887 -0.01073 2.96842 D45 1.90448 -0.00003 -0.00880 0.00053 -0.00826 1.89622 D46 -2.25483 -0.00000 -0.01039 0.00188 -0.00850 -2.26333 D47 -0.17822 -0.00002 -0.00848 0.00041 -0.00807 -0.18630 D48 -3.11611 0.00101 -0.01314 0.03878 0.02565 -3.09046 D49 0.08589 -0.00010 -0.00762 -0.00228 -0.00990 0.07599 D50 -3.05915 -0.00009 -0.00247 -0.00494 -0.00741 -3.06655 D51 -3.13905 0.00002 0.00394 -0.00164 0.00229 -3.13677 D52 0.00705 -0.00000 -0.00286 0.00164 -0.00122 0.00583 D53 0.00615 0.00001 -0.00150 0.00117 -0.00033 0.00582 D54 -3.13093 -0.00001 -0.00829 0.00445 -0.00384 -3.13476 D55 3.13587 -0.00001 -0.00259 0.00094 -0.00165 3.13422 D56 -0.00334 -0.00001 0.00040 -0.00057 -0.00017 -0.00351 D57 -0.00901 -0.00000 0.00236 -0.00162 0.00074 -0.00827 D58 3.13496 0.00000 0.00534 -0.00313 0.00221 3.13718 D59 0.00006 -0.00001 -0.00018 -0.00021 -0.00039 -0.00032 D60 -3.13923 -0.00000 -0.00398 0.00232 -0.00165 -3.14088 D61 3.13709 0.00001 0.00669 -0.00352 0.00316 3.14025 D62 -0.00220 0.00002 0.00289 -0.00099 0.00190 -0.00031 D63 -0.00344 0.00001 0.00101 -0.00031 0.00070 -0.00274 D64 -3.14145 0.00001 -0.00224 0.00190 -0.00035 3.14139 D65 3.13585 0.00000 0.00480 -0.00284 0.00197 3.13782 D66 -0.00215 0.00001 0.00155 -0.00063 0.00091 -0.00124 D67 0.00059 -0.00000 -0.00015 -0.00014 -0.00029 0.00030 D68 -3.13871 0.00000 -0.00330 0.00217 -0.00113 -3.13985 D69 3.13859 -0.00001 0.00311 -0.00234 0.00077 3.13935 D70 -0.00071 -0.00000 -0.00004 -0.00004 -0.00008 -0.00079 D71 0.00559 0.00000 -0.00150 0.00108 -0.00042 0.00517 D72 -3.13844 -0.00000 -0.00456 0.00264 -0.00193 -3.14037 D73 -3.13828 -0.00000 0.00164 -0.00122 0.00042 -3.13787 D74 0.00087 -0.00001 -0.00142 0.00034 -0.00109 -0.00022 Item Value Threshold Converged? Maximum Force 0.002288 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.219867 0.001800 NO RMS Displacement 0.048376 0.001200 NO Predicted change in Energy=-6.459810D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021663 -0.009232 -0.013635 2 6 0 -0.000212 0.012316 1.501947 3 6 0 1.241063 0.039088 2.210325 4 6 0 2.418646 -0.020159 1.538361 5 6 0 2.501852 -0.108317 0.101445 6 6 0 1.382627 -0.106497 -0.630018 7 1 0 1.401653 -0.158281 -1.710955 8 1 0 3.474687 -0.177290 -0.366374 9 1 0 3.339884 -0.008876 2.107734 10 1 0 1.249691 0.086436 3.287406 11 7 0 -1.148500 0.021464 2.135672 12 6 0 -2.455065 -0.087248 1.476055 13 1 0 -3.063624 -0.782089 2.051275 14 1 0 -2.940143 0.889434 1.466228 15 1 0 -2.360902 -0.453683 0.461119 16 6 0 -1.215680 0.127307 3.605028 17 1 0 -0.862095 -0.795657 4.064085 18 1 0 -0.618994 0.968001 3.950931 19 1 0 -2.250658 0.292321 3.884864 20 1 0 -0.569072 -0.856790 -0.377439 21 7 0 -0.600931 1.268549 -0.515177 22 7 0 -1.269956 1.082449 -1.540977 23 6 0 -1.847977 2.240801 -2.131923 24 6 0 -1.635131 3.550237 -1.682803 25 6 0 -2.257932 4.601316 -2.336258 26 6 0 -3.089840 4.358408 -3.432601 27 6 0 -3.296806 3.057325 -3.879075 28 6 0 -2.673138 1.997150 -3.230521 29 1 0 -2.817305 0.975587 -3.559492 30 1 0 -3.939922 2.868354 -4.729443 31 1 0 -3.572284 5.187119 -3.936511 32 1 0 -2.098056 5.617001 -1.995650 33 1 0 -0.988808 3.728701 -0.834456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515893 0.000000 3 C 2.536783 1.429434 0.000000 4 C 2.855580 2.419350 1.357110 0.000000 5 C 2.484834 2.869892 2.461440 1.442020 0.000000 6 C 1.497201 2.543941 2.847592 2.404715 1.337051 7 H 2.192597 3.509568 3.929526 3.407551 2.120785 8 H 3.475060 3.949873 3.416910 2.183558 1.081675 9 H 3.938375 3.394653 2.101874 1.083048 2.176552 10 H 3.523362 2.180738 1.078156 2.106414 3.428729 11 N 2.447396 1.311585 2.390794 3.617049 4.180908 12 C 2.891271 2.457007 3.770474 4.874571 5.144028 13 H 3.792118 3.212060 4.385198 5.558678 5.935514 14 H 3.430728 3.068192 4.331196 5.435916 5.698548 15 H 2.469725 2.621704 4.034439 4.918584 4.888253 16 C 3.826798 2.431776 2.826405 4.183441 5.113771 17 H 4.245857 2.821386 2.925150 4.212356 5.243195 18 H 4.133184 2.700694 2.711531 4.003025 5.071162 19 H 4.522463 3.289560 3.880763 5.235085 6.087784 20 H 1.095297 2.147333 3.282637 3.646464 3.196891 21 N 1.507280 2.451076 3.511820 3.872419 3.450108 22 N 2.278776 3.466528 4.633150 4.929893 4.282757 23 C 3.611834 4.646007 5.765832 6.065227 5.424694 24 C 4.266253 5.033138 5.979725 6.289414 5.803723 25 C 5.643428 6.394374 7.329959 7.631583 7.125909 26 C 6.359801 7.265265 8.322011 8.615435 7.981738 27 C 5.946229 7.006783 8.172075 8.454934 7.712994 28 C 4.651438 5.786220 6.982677 7.262095 6.505037 29 H 4.647872 5.872143 7.116050 7.375283 6.547576 30 H 6.798051 7.906230 9.110857 9.384042 8.584550 31 H 7.436899 8.313549 9.351691 9.642676 9.013427 32 H 6.330568 6.931567 7.742936 8.041604 7.637816 33 H 3.958149 4.499735 5.277903 5.594188 5.270989 6 7 8 9 10 6 C 0.000000 7 H 1.082344 0.000000 8 H 2.109795 2.470977 0.000000 9 H 3.366848 4.285026 2.483494 0.000000 10 H 3.924424 5.006655 4.286055 2.402003 0.000000 11 N 3.751269 4.618672 5.260570 4.488574 2.661209 12 C 4.377647 5.003634 6.210041 5.829802 4.127515 13 H 5.235924 5.872155 6.997165 6.450268 4.570235 14 H 4.906370 5.481185 6.756210 6.376302 4.638557 15 H 3.914732 4.354537 5.900444 5.950475 4.616927 16 C 4.974080 5.932256 6.153401 4.797249 2.486083 17 H 5.248650 6.235535 6.230492 4.701379 2.416808 18 H 5.113328 6.116247 6.058798 4.474861 2.170116 19 H 5.808956 6.697433 7.146547 5.873931 3.556935 20 H 2.106149 2.479906 4.100467 4.709032 4.198651 21 N 2.416287 2.734241 4.327038 4.903213 4.391109 22 N 3.046249 2.950559 5.047600 5.979524 5.536600 23 C 4.266419 4.061146 6.106969 7.067506 6.603481 24 C 4.856638 4.793325 6.460471 7.196265 6.709926 25 C 6.190996 6.036334 7.718706 8.505202 8.019548 26 C 6.913235 6.598338 8.547943 9.545147 9.068615 27 C 6.516383 6.092322 8.285827 9.449293 8.991956 28 C 5.257107 4.853750 7.122308 8.287191 7.843646 29 H 5.233752 4.743665 7.149426 8.426007 8.013181 30 H 7.347418 6.841360 9.126266 10.393315 9.946910 31 H 7.969091 7.633247 9.548956 10.550323 10.072407 32 H 6.836559 6.758913 8.202671 8.835126 8.348967 33 H 4.513784 4.646632 5.949677 6.431449 5.938579 11 12 13 14 15 11 N 0.000000 12 C 1.467659 0.000000 13 H 2.078586 1.088129 0.000000 14 H 2.100360 1.090552 1.775251 0.000000 15 H 2.121275 1.083161 1.769255 1.774747 0.000000 16 C 1.474694 2.472778 2.579932 2.851154 3.396063 17 H 2.113881 3.120464 2.983005 3.729166 3.917236 18 H 2.114586 3.257256 3.556364 3.401126 4.151411 19 H 2.085135 2.447082 2.275372 2.584905 3.505810 20 H 2.724480 2.754017 3.482387 3.474246 2.018992 21 N 2.980278 3.039902 4.105685 3.088949 2.648912 22 N 3.828601 3.446035 4.426965 3.445295 2.749227 23 C 4.860770 4.336574 5.302340 3.995711 3.774546 24 C 5.222050 4.886919 5.895166 4.324272 4.599405 25 C 6.496463 6.046091 6.991468 5.357459 5.778315 26 C 7.320079 6.652947 7.516535 6.004558 6.232867 27 C 7.071694 6.266920 7.068559 5.779206 5.660422 28 C 5.918097 5.152099 5.981138 4.832988 4.442102 29 H 6.010836 5.159222 5.884794 5.027959 4.291437 30 H 7.938930 7.031969 7.750597 6.580426 6.361695 31 H 8.332474 7.639567 8.470168 6.932480 7.254325 32 H 7.019937 6.687201 7.632711 5.919764 6.554236 33 H 4.752975 4.695725 5.742781 4.142740 4.588408 16 17 18 19 20 16 C 0.000000 17 H 1.089779 0.000000 18 H 1.087405 1.783926 0.000000 19 H 1.084766 1.773111 1.767268 0.000000 20 H 4.152902 4.451600 4.697568 4.723920 0.000000 21 N 4.319310 5.029791 4.476246 4.799477 2.130036 22 N 5.234176 5.925399 5.531537 5.570083 2.367637 23 C 6.146483 6.970119 6.334945 6.337227 3.782708 24 C 6.312967 7.246455 6.280083 6.480109 4.718299 25 C 7.510121 8.487642 7.444181 7.567684 6.039879 26 C 8.422761 9.366298 8.492143 8.413238 6.548785 27 C 8.302282 9.157897 8.534925 8.307733 5.917963 28 C 7.234999 8.018162 7.540020 7.328958 4.551059 29 H 7.390205 8.067161 7.825541 7.497091 4.305534 30 H 9.186851 10.011200 9.486242 9.148542 6.646748 31 H 9.382435 10.351245 9.419905 9.320925 7.629882 32 H 7.891953 8.908994 7.691727 7.934479 6.845902 33 H 5.721059 6.669451 5.536981 5.972684 4.627286 21 22 23 24 25 21 N 0.000000 22 N 1.238746 0.000000 23 C 2.261473 1.423062 0.000000 24 C 2.763878 2.498690 1.400584 0.000000 25 C 4.143587 3.740454 2.404547 1.385514 0.000000 26 C 4.924760 4.197873 2.778174 2.414769 1.397514 27 C 4.667255 3.670826 2.412128 2.797810 2.417324 28 C 3.492562 2.379108 1.395412 2.425895 2.784561 29 H 3.777035 2.545607 2.139701 3.398283 3.867184 30 H 5.609658 4.525979 3.393695 3.880597 3.399939 31 H 5.990797 5.280873 3.861420 3.392807 2.152092 32 H 4.831378 4.631916 3.388191 2.140954 1.083139 33 H 2.510923 2.753338 2.153007 1.081331 2.151172 26 27 28 29 30 26 C 0.000000 27 C 1.391040 0.000000 28 C 2.406246 1.390524 0.000000 29 H 3.396154 2.160020 1.082866 0.000000 30 H 2.150512 1.082789 2.147209 2.492312 0.000000 31 H 1.083253 2.148304 3.388626 4.295246 2.478017 32 H 2.152329 3.396504 3.867680 4.950318 4.291987 33 H 3.400181 3.879087 3.402406 4.283558 4.961874 31 32 33 31 H 0.000000 32 H 2.474891 0.000000 33 H 4.292328 2.478806 0.000000 Stoichiometry C14H16N3(1+) Framework group C1[X(C14H16N3)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275287 -0.580939 -0.697091 2 6 0 -2.336422 0.286039 -0.048806 3 6 0 -3.415240 -0.345248 0.644669 4 6 0 -3.522362 -1.697960 0.665720 5 6 0 -2.580786 -2.572787 0.011861 6 6 0 -1.528403 -2.055070 -0.630138 7 1 0 -0.791998 -2.676841 -1.122660 8 1 0 -2.741986 -3.641746 0.048764 9 1 0 -4.358631 -2.142193 1.191368 10 1 0 -4.164249 0.251383 1.140086 11 7 0 -2.241688 1.592259 -0.120011 12 6 0 -1.209137 2.303603 -0.882804 13 1 0 -1.691051 3.118499 -1.419207 14 1 0 -0.468758 2.715826 -0.196353 15 1 0 -0.717793 1.651423 -1.594478 16 6 0 -3.204884 2.472259 0.567432 17 1 0 -4.176282 2.421345 0.076094 18 1 0 -3.300045 2.185264 1.611954 19 1 0 -2.830465 3.489017 0.515159 20 1 0 -1.173695 -0.309007 -1.753219 21 7 0 0.036730 -0.325189 -0.000603 22 7 0 0.989600 -0.348271 -0.791804 23 6 0 2.282771 -0.181440 -0.221734 24 6 0 2.537226 -0.085046 1.152165 25 6 0 3.840842 0.082143 1.590664 26 6 0 4.891761 0.153581 0.672236 27 6 0 4.636950 0.053934 -0.691631 28 6 0 3.331728 -0.116865 -1.139717 29 1 0 3.107577 -0.198210 -2.196002 30 1 0 5.450780 0.107557 -1.403837 31 1 0 5.907449 0.284604 1.025294 32 1 0 4.046224 0.156893 2.651523 33 1 0 1.717899 -0.142629 1.855489 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8929716 0.2486497 0.2198481 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 589 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 842 primitive gaussians, 589 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1122.5528475164 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 1.21D-06 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/556585/Gau-30234.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999849 -0.017286 -0.000242 0.001882 Ang= -1.99 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 17919408. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 480. Iteration 1 A*A^-1 deviation from orthogonality is 4.14D-15 for 1714 759. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 408. Iteration 1 A^-1*A deviation from orthogonality is 3.54D-15 for 1241 693. Error on total polarization charges = 0.01586 SCF Done: E(RB3LYP) = -707.339194273 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001266666 0.001068763 0.000008009 2 6 0.000300929 -0.000004177 -0.000021164 3 6 0.000022232 -0.000060196 0.000001940 4 6 -0.000042283 0.000022390 -0.000231839 5 6 0.000081942 -0.000019694 -0.000091352 6 6 0.000013038 -0.000052686 0.000133500 7 1 -0.000018031 0.000002965 -0.000113912 8 1 0.000134608 -0.000004038 0.000030375 9 1 0.000193908 0.000009166 -0.000039367 10 1 -0.000115644 0.000006707 0.000214743 11 7 0.000273971 -0.000072503 -0.000055001 12 6 -0.000375787 -0.000270747 0.000059243 13 1 -0.000247658 -0.000103383 0.000126000 14 1 -0.000093898 0.000008969 -0.000131461 15 1 -0.000226556 0.000094346 0.000046298 16 6 -0.000011518 0.000085020 0.000154568 17 1 0.000029251 -0.000154865 0.000181562 18 1 -0.000007255 0.000055341 0.000146055 19 1 -0.000086082 0.000109602 0.000146703 20 1 0.000147150 -0.000427172 -0.000187770 21 7 0.001588698 -0.000353564 0.000366820 22 7 0.000244300 0.000377148 -0.001084947 23 6 -0.000918168 0.000466997 0.000053400 24 6 -0.000003574 0.000005978 0.000221006 25 6 0.000102864 -0.000162541 0.000084523 26 6 0.000105279 -0.000246236 0.000128771 27 6 0.000121703 -0.000151194 0.000053508 28 6 -0.000166061 -0.000202975 -0.000137623 29 1 -0.000052435 0.000011270 -0.000103379 30 1 0.000066724 -0.000053104 0.000031300 31 1 0.000035483 -0.000045500 0.000000354 32 1 0.000079741 -0.000055426 0.000010463 33 1 0.000089795 0.000115338 -0.000001328 ------------------------------------------------------------------- Cartesian Forces: Max 0.001588698 RMS 0.000310248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001296540 RMS 0.000285332 Search for a local minimum. Step number 3 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.70D-05 DEPred=-6.46D-05 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 5.0454D-01 3.6330D-01 Trust test= 8.82D-01 RLast= 1.21D-01 DXMaxT set to 3.63D-01 ITU= 1 1 0 Eigenvalues --- 0.00229 0.00657 0.00766 0.00827 0.01320 Eigenvalues --- 0.01444 0.01477 0.01708 0.01811 0.01997 Eigenvalues --- 0.02005 0.02094 0.02155 0.02157 0.02178 Eigenvalues --- 0.02187 0.02206 0.02213 0.02221 0.02230 Eigenvalues --- 0.02245 0.02424 0.02804 0.04919 0.05170 Eigenvalues --- 0.06051 0.07293 0.07337 0.07633 0.07671 Eigenvalues --- 0.08411 0.14431 0.15995 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16023 Eigenvalues --- 0.16371 0.17026 0.20214 0.21122 0.22001 Eigenvalues --- 0.22008 0.22752 0.23197 0.23798 0.24997 Eigenvalues --- 0.25000 0.25000 0.25611 0.27910 0.30027 Eigenvalues --- 0.31683 0.32652 0.34147 0.34688 0.34704 Eigenvalues --- 0.34894 0.34963 0.35299 0.35379 0.35510 Eigenvalues --- 0.35543 0.35621 0.35645 0.35647 0.35670 Eigenvalues --- 0.35698 0.35753 0.35814 0.36151 0.37455 Eigenvalues --- 0.38883 0.39767 0.41715 0.42539 0.42723 Eigenvalues --- 0.45965 0.46125 0.47176 0.49043 0.51181 Eigenvalues --- 0.55394 0.63744 0.86971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-6.36685710D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74959 0.56546 -0.31505 Iteration 1 RMS(Cart)= 0.01295547 RMS(Int)= 0.00005198 Iteration 2 RMS(Cart)= 0.00011634 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86462 0.00074 0.00070 0.00052 0.00122 2.86584 R2 2.82930 0.00016 0.00007 0.00044 0.00052 2.82982 R3 2.06981 0.00031 -0.00031 0.00070 0.00039 2.07020 R4 2.84835 -0.00066 -0.00026 -0.00144 -0.00169 2.84666 R5 2.70124 0.00022 -0.00002 0.00065 0.00062 2.70186 R6 2.47854 0.00097 -0.00136 0.00188 0.00052 2.47906 R7 2.56457 0.00031 -0.00102 0.00111 0.00009 2.56465 R8 2.03742 0.00021 -0.00015 0.00039 0.00023 2.03766 R9 2.72502 -0.00014 0.00073 -0.00074 -0.00000 2.72502 R10 2.04666 0.00015 -0.00031 0.00048 0.00017 2.04684 R11 2.52666 -0.00004 -0.00027 0.00010 -0.00018 2.52648 R12 2.04407 0.00011 -0.00020 0.00036 0.00016 2.04423 R13 2.04533 0.00011 -0.00014 0.00026 0.00012 2.04546 R14 2.77347 0.00082 -0.00125 0.00241 0.00116 2.77463 R15 2.78677 0.00063 -0.00112 0.00219 0.00107 2.78784 R16 2.05627 0.00027 -0.00049 0.00085 0.00036 2.05663 R17 2.06085 0.00005 -0.00015 0.00020 0.00006 2.06090 R18 2.04688 -0.00009 -0.00020 0.00007 -0.00013 2.04675 R19 2.05938 0.00022 -0.00040 0.00067 0.00027 2.05965 R20 2.05490 0.00008 -0.00020 0.00024 0.00004 2.05494 R21 2.04991 0.00014 -0.00023 0.00038 0.00014 2.05006 R22 2.34089 0.00077 -0.00041 0.00070 0.00029 2.34118 R23 2.68920 -0.00018 0.00045 0.00002 0.00048 2.68968 R24 2.64672 -0.00013 -0.00021 -0.00002 -0.00023 2.64649 R25 2.63695 0.00003 -0.00029 0.00023 -0.00006 2.63689 R26 2.61824 -0.00043 0.00077 -0.00115 -0.00038 2.61786 R27 2.04342 0.00007 -0.00003 0.00010 0.00008 2.04350 R28 2.64092 0.00004 -0.00012 0.00014 0.00002 2.64094 R29 2.04684 -0.00004 0.00008 -0.00012 -0.00005 2.04679 R30 2.62869 -0.00003 0.00017 -0.00021 -0.00004 2.62865 R31 2.04705 -0.00005 0.00010 -0.00018 -0.00008 2.04697 R32 2.62771 -0.00049 0.00074 -0.00121 -0.00047 2.62724 R33 2.04617 -0.00005 0.00009 -0.00016 -0.00007 2.04611 R34 2.04632 0.00003 -0.00006 0.00013 0.00006 2.04638 A1 2.01047 0.00001 -0.00041 0.00015 -0.00027 2.01020 A2 1.91272 0.00002 0.00023 0.00022 0.00044 1.91316 A3 1.89090 0.00056 0.00068 0.00066 0.00133 1.89223 A4 1.87889 -0.00017 0.00078 -0.00222 -0.00143 1.87746 A5 1.86874 -0.00067 -0.00179 -0.00026 -0.00205 1.86669 A6 1.89937 0.00025 0.00053 0.00156 0.00209 1.90146 A7 2.07510 -0.00040 0.00063 -0.00137 -0.00075 2.07436 A8 2.08956 0.00116 0.00113 0.00064 0.00177 2.09133 A9 2.11844 -0.00076 -0.00171 0.00070 -0.00101 2.11743 A10 2.10285 0.00018 -0.00023 0.00065 0.00042 2.10326 A11 2.09768 -0.00021 -0.00002 -0.00063 -0.00065 2.09703 A12 2.08245 0.00003 0.00022 -0.00001 0.00021 2.08267 A13 2.14853 0.00011 -0.00030 0.00038 0.00008 2.14861 A14 2.06839 0.00008 -0.00028 0.00077 0.00050 2.06889 A15 2.06623 -0.00019 0.00056 -0.00115 -0.00058 2.06564 A16 2.09065 -0.00012 0.00080 -0.00101 -0.00022 2.09043 A17 2.07917 -0.00003 -0.00018 -0.00002 -0.00020 2.07897 A18 2.11336 0.00015 -0.00062 0.00103 0.00042 2.11378 A19 2.13623 0.00021 -0.00046 0.00089 0.00042 2.13665 A20 2.01556 -0.00012 0.00050 -0.00074 -0.00024 2.01532 A21 2.13126 -0.00009 0.00002 -0.00023 -0.00022 2.13105 A22 2.16727 0.00098 0.00066 0.00091 0.00156 2.16883 A23 2.11977 -0.00041 -0.00091 0.00051 -0.00040 2.11937 A24 1.99607 -0.00057 0.00022 -0.00139 -0.00117 1.99489 A25 1.88346 0.00008 -0.00128 0.00168 0.00040 1.88386 A26 1.91101 0.00010 -0.00091 0.00113 0.00021 1.91122 A27 1.94851 0.00028 0.00014 0.00064 0.00077 1.94928 A28 1.90486 -0.00011 0.00032 -0.00082 -0.00050 1.90437 A29 1.90490 -0.00012 0.00023 -0.00046 -0.00024 1.90466 A30 1.91049 -0.00023 0.00149 -0.00215 -0.00066 1.90984 A31 1.92213 0.00010 -0.00109 0.00137 0.00028 1.92240 A32 1.92564 0.00013 -0.00058 0.00098 0.00039 1.92603 A33 1.88748 0.00012 -0.00076 0.00106 0.00030 1.88778 A34 1.92063 -0.00010 0.00049 -0.00067 -0.00018 1.92046 A35 1.90681 -0.00009 0.00086 -0.00105 -0.00019 1.90662 A36 1.90062 -0.00016 0.00112 -0.00172 -0.00061 1.90001 A37 1.95118 -0.00020 0.00344 -0.00408 -0.00064 1.95054 A38 2.02747 0.00057 -0.00439 0.00593 0.00154 2.02901 A39 2.17259 -0.00019 -0.00013 -0.00013 -0.00027 2.17232 A40 2.00975 -0.00031 0.00098 -0.00167 -0.00069 2.00906 A41 2.10084 0.00050 -0.00084 0.00180 0.00096 2.10180 A42 2.08254 -0.00031 0.00070 -0.00133 -0.00063 2.08191 A43 2.09060 0.00026 -0.00070 0.00140 0.00069 2.09129 A44 2.11004 0.00006 0.00001 -0.00007 -0.00006 2.10998 A45 2.10101 -0.00005 0.00007 -0.00014 -0.00007 2.10094 A46 2.09061 -0.00005 0.00018 -0.00046 -0.00029 2.09032 A47 2.09157 0.00010 -0.00024 0.00060 0.00036 2.09193 A48 2.09779 0.00024 -0.00066 0.00110 0.00044 2.09823 A49 2.09102 -0.00010 0.00026 -0.00042 -0.00016 2.09087 A50 2.09437 -0.00013 0.00040 -0.00069 -0.00029 2.09408 A51 2.09058 -0.00009 0.00031 -0.00051 -0.00020 2.09038 A52 2.09864 0.00011 -0.00033 0.00070 0.00037 2.09902 A53 2.09396 -0.00002 0.00001 -0.00019 -0.00018 2.09379 A54 2.09358 -0.00028 0.00043 -0.00092 -0.00050 2.09309 A55 2.07445 0.00025 -0.00050 0.00121 0.00071 2.07516 A56 2.11514 0.00003 0.00007 -0.00028 -0.00021 2.11493 D1 0.07871 0.00006 -0.00050 0.00510 0.00459 0.08330 D2 -3.07635 0.00007 0.00311 0.00191 0.00502 -3.07133 D3 2.20001 -0.00014 0.00042 0.00245 0.00286 2.20288 D4 -0.95504 -0.00013 0.00402 -0.00074 0.00328 -0.95176 D5 -2.01304 0.00050 0.00158 0.00484 0.00642 -2.00662 D6 1.11509 0.00051 0.00519 0.00166 0.00684 1.12193 D7 -0.05459 -0.00011 0.00177 -0.00565 -0.00389 -0.05848 D8 3.10463 -0.00009 -0.00109 -0.00076 -0.00186 3.10276 D9 -2.19409 -0.00001 0.00116 -0.00434 -0.00319 -2.19728 D10 0.96512 0.00001 -0.00171 0.00055 -0.00116 0.96396 D11 2.04932 0.00013 0.00105 -0.00490 -0.00385 2.04547 D12 -1.07465 0.00015 -0.00181 -0.00001 -0.00182 -1.07647 D13 -2.49876 -0.00027 -0.01034 -0.00083 -0.01117 -2.50993 D14 1.60603 -0.00022 -0.00912 -0.00125 -0.01038 1.59565 D15 -0.42019 0.00022 -0.00938 0.00070 -0.00868 -0.42887 D16 -0.05583 0.00001 -0.00014 -0.00246 -0.00260 -0.05843 D17 3.10756 -0.00001 0.00144 -0.00315 -0.00171 3.10586 D18 3.09945 -0.00002 -0.00383 0.00078 -0.00305 3.09641 D19 -0.02033 -0.00003 -0.00225 0.00010 -0.00216 -0.02249 D20 0.08202 0.00017 0.00099 0.00123 0.00222 0.08424 D21 -3.07402 0.00013 -0.00229 0.00374 0.00145 -3.07257 D22 -3.07338 0.00019 0.00471 -0.00206 0.00266 -3.07072 D23 0.05376 0.00014 0.00143 0.00046 0.00189 0.05565 D24 0.00292 -0.00005 -0.00032 -0.00026 -0.00057 0.00235 D25 -3.12971 -0.00002 0.00115 -0.00086 0.00029 -3.12942 D26 3.12290 -0.00004 -0.00188 0.00042 -0.00146 3.12143 D27 -0.00973 -0.00001 -0.00042 -0.00019 -0.00061 -0.01034 D28 0.02436 0.00003 0.00153 -0.00002 0.00151 0.02586 D29 -3.11486 0.00004 0.00213 -0.00115 0.00097 -3.11389 D30 -3.12619 -0.00000 0.00006 0.00059 0.00066 -3.12554 D31 0.01778 0.00001 0.00066 -0.00054 0.00012 0.01790 D32 0.00487 0.00006 -0.00223 0.00318 0.00095 0.00582 D33 3.12768 0.00003 0.00083 -0.00203 -0.00121 3.12647 D34 -3.13915 0.00005 -0.00284 0.00433 0.00149 -3.13765 D35 -0.01633 0.00002 0.00022 -0.00088 -0.00067 -0.01700 D36 2.37648 0.00005 -0.00002 0.00154 0.00152 2.37800 D37 -1.83527 0.00001 -0.00091 0.00217 0.00127 -1.83400 D38 0.28321 -0.00003 0.00044 0.00065 0.00109 0.28430 D39 -0.75157 0.00009 0.00307 -0.00083 0.00224 -0.74934 D40 1.31985 0.00005 0.00218 -0.00020 0.00199 1.32184 D41 -2.84485 0.00002 0.00353 -0.00172 0.00181 -2.84304 D42 -1.23225 -0.00001 0.00198 -0.00431 -0.00232 -1.23457 D43 0.89139 0.00001 0.00149 -0.00359 -0.00210 0.88929 D44 2.96842 -0.00003 0.00204 -0.00447 -0.00243 2.96599 D45 1.89622 -0.00004 -0.00100 -0.00200 -0.00300 1.89322 D46 -2.26333 -0.00001 -0.00149 -0.00129 -0.00278 -2.26611 D47 -0.18630 -0.00006 -0.00093 -0.00217 -0.00311 -0.18941 D48 -3.09046 -0.00130 -0.01100 -0.00286 -0.01385 -3.10432 D49 0.07599 0.00003 -0.00017 -0.00005 -0.00023 0.07575 D50 -3.06655 -0.00006 0.00099 -0.00338 -0.00238 -3.06894 D51 -3.13677 -0.00012 0.00080 -0.00336 -0.00256 -3.13933 D52 0.00583 -0.00004 -0.00069 -0.00025 -0.00094 0.00489 D53 0.00582 -0.00002 -0.00044 0.00013 -0.00030 0.00552 D54 -3.13476 0.00007 -0.00193 0.00324 0.00131 -3.13345 D55 3.13422 0.00011 -0.00049 0.00289 0.00240 3.13663 D56 -0.00351 0.00006 0.00018 0.00108 0.00126 -0.00225 D57 -0.00827 0.00002 0.00064 -0.00029 0.00035 -0.00793 D58 3.13718 -0.00004 0.00131 -0.00210 -0.00080 3.13638 D59 -0.00032 0.00001 0.00003 0.00015 0.00019 -0.00014 D60 -3.14088 0.00005 -0.00097 0.00203 0.00105 -3.13983 D61 3.14025 -0.00007 0.00154 -0.00299 -0.00145 3.13880 D62 -0.00031 -0.00003 0.00053 -0.00111 -0.00058 -0.00089 D63 -0.00274 -0.00001 0.00018 -0.00028 -0.00011 -0.00284 D64 3.14139 0.00003 -0.00069 0.00130 0.00060 -3.14119 D65 3.13782 -0.00005 0.00118 -0.00216 -0.00098 3.13684 D66 -0.00124 -0.00001 0.00031 -0.00058 -0.00027 -0.00151 D67 0.00030 0.00001 0.00002 0.00013 0.00015 0.00045 D68 -3.13985 0.00003 -0.00087 0.00157 0.00070 -3.13914 D69 3.13935 -0.00003 0.00089 -0.00145 -0.00056 3.13879 D70 -0.00079 -0.00000 0.00001 -0.00001 -0.00001 -0.00080 D71 0.00517 -0.00002 -0.00042 0.00015 -0.00027 0.00490 D72 -3.14037 0.00004 -0.00111 0.00201 0.00090 -3.13947 D73 -3.13787 -0.00004 0.00047 -0.00129 -0.00082 -3.13869 D74 -0.00022 0.00002 -0.00022 0.00057 0.00035 0.00013 Item Value Threshold Converged? Maximum Force 0.001297 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.057243 0.001800 NO RMS Displacement 0.012982 0.001200 NO Predicted change in Energy=-2.945273D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017378 -0.010254 -0.014573 2 6 0 -0.002048 0.013252 1.501660 3 6 0 1.241189 0.040797 2.207228 4 6 0 2.417449 -0.022465 1.533224 5 6 0 2.497903 -0.116536 0.096527 6 6 0 1.377326 -0.114693 -0.632690 7 1 0 1.394359 -0.169707 -1.713567 8 1 0 3.469927 -0.189380 -0.372587 9 1 0 3.340136 -0.010731 2.100411 10 1 0 1.251681 0.091136 3.284282 11 7 0 -1.148423 0.022890 2.139397 12 6 0 -2.458656 -0.089639 1.486367 13 1 0 -3.064464 -0.782193 2.067578 14 1 0 -2.944627 0.886609 1.474470 15 1 0 -2.370008 -0.460269 0.472528 16 6 0 -1.210149 0.132494 3.609285 17 1 0 -0.856148 -0.789817 4.069671 18 1 0 -0.611351 0.973292 3.951332 19 1 0 -2.243850 0.299733 3.892794 20 1 0 -0.576457 -0.856540 -0.376910 21 7 0 -0.596965 1.269606 -0.518297 22 7 0 -1.257625 1.086832 -1.550283 23 6 0 -1.843228 2.244235 -2.136210 24 6 0 -1.646444 3.551868 -1.675050 25 6 0 -2.272882 4.601670 -2.326644 26 6 0 -3.092320 4.358892 -3.432383 27 6 0 -3.283199 3.059414 -3.890489 28 6 0 -2.655919 2.000436 -3.243995 29 1 0 -2.787013 0.980179 -3.582462 30 1 0 -3.916106 2.870709 -4.748496 31 1 0 -3.577307 5.186794 -3.935088 32 1 0 -2.124821 5.616254 -1.977596 33 1 0 -1.008599 3.730379 -0.820267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516539 0.000000 3 C 2.537069 1.429764 0.000000 4 C 2.855900 2.419966 1.357155 0.000000 5 C 2.485285 2.870714 2.461532 1.442019 0.000000 6 C 1.497476 2.544502 2.847427 2.404484 1.336957 7 H 2.192734 3.510144 3.929428 3.407351 2.120631 8 H 3.475681 3.950756 3.416972 2.183503 1.081761 9 H 3.938766 3.395478 2.102294 1.083139 2.176258 10 H 3.523667 2.180744 1.078281 2.106685 3.428990 11 N 2.449444 1.311861 2.390642 3.617312 4.181920 12 C 2.896527 2.458810 3.771672 4.876793 5.147801 13 H 3.798551 3.214247 4.385825 5.560044 5.938692 14 H 3.434398 3.069570 4.332827 5.438909 5.703171 15 H 2.477780 2.624989 4.037449 4.923057 4.894495 16 C 3.828779 2.432244 2.825461 4.182524 5.113818 17 H 4.248743 2.822957 2.925310 4.211749 5.242980 18 H 4.134134 2.700708 2.709862 4.001551 5.070967 19 H 4.525126 3.290178 3.879908 5.234414 6.088444 20 H 1.095504 2.148373 3.284329 3.647981 3.197411 21 N 1.506385 2.452055 3.509596 3.868446 3.446390 22 N 2.277638 3.470360 4.632186 4.923893 4.273648 23 C 3.611915 4.647723 5.764914 6.062677 5.422525 24 C 4.267810 5.031633 5.978138 6.291590 5.811307 25 C 5.644539 6.392666 7.328455 7.634161 7.133976 26 C 6.359331 7.264926 8.320484 8.614586 7.983311 27 C 5.944695 7.008589 8.170941 8.450563 7.707405 28 C 4.649577 5.789056 6.981652 7.256240 6.496348 29 H 4.644933 5.877013 7.115432 7.366272 6.532081 30 H 6.795754 7.908815 9.109785 9.377866 8.575394 31 H 7.436498 8.313016 9.350253 9.642401 9.015952 32 H 6.332461 6.928565 7.741349 8.046938 7.650911 33 H 3.961579 4.496834 5.276389 5.600050 5.285340 6 7 8 9 10 6 C 0.000000 7 H 1.082410 0.000000 8 H 2.110027 2.471153 0.000000 9 H 3.366493 4.284594 2.482837 0.000000 10 H 3.924387 5.006684 4.286256 2.402825 0.000000 11 N 3.752706 4.620407 5.261586 4.488854 2.660060 12 C 4.382441 5.009163 6.213997 5.831746 4.126958 13 H 5.240849 5.878205 7.000293 6.450979 4.568608 14 H 4.911416 5.486910 6.761352 6.379284 4.638663 15 H 3.922172 4.362785 5.906982 5.954647 4.618077 16 C 4.974985 5.933594 6.153212 4.796072 2.483535 17 H 5.249418 6.236598 6.229696 4.700399 2.415752 18 H 5.113883 6.117221 6.058458 4.473081 2.166574 19 H 5.810737 6.699867 7.147025 5.872812 3.554228 20 H 2.105475 2.478409 4.101018 4.710861 4.200536 21 N 2.413958 2.732336 4.323133 4.898740 4.389292 22 N 3.037862 2.939145 5.036411 5.972572 5.537241 23 C 4.265804 4.060507 6.104300 7.064071 6.602730 24 C 4.865529 4.806047 6.470750 7.198069 6.706025 25 C 6.199805 6.049013 7.729966 8.507587 8.015607 26 C 6.915850 6.602486 8.550568 9.543684 9.066293 27 C 6.512196 6.086523 8.278588 9.443793 8.991838 28 C 5.249738 4.843189 7.110997 8.280105 7.844308 29 H 5.219351 4.722169 7.128848 8.415397 8.015836 30 H 7.339816 6.830517 9.114067 10.385724 9.947742 31 H 7.972451 7.638371 9.552914 10.549527 10.069963 32 H 6.849639 6.777291 8.220867 8.840749 8.343563 33 H 4.529061 4.667211 5.968427 6.437216 5.932982 11 12 13 14 15 11 N 0.000000 12 C 1.468272 0.000000 13 H 2.079550 1.088319 0.000000 14 H 2.101068 1.090582 1.775115 0.000000 15 H 2.122301 1.083095 1.769205 1.774304 0.000000 16 C 1.475261 2.472832 2.579147 2.852111 3.396452 17 H 2.114681 3.119574 2.980788 3.729238 3.916607 18 H 2.115377 3.258591 3.556406 3.403900 4.153318 19 H 2.085906 2.447171 2.274947 2.585305 3.505957 20 H 2.726232 2.757283 3.488728 3.474824 2.023709 21 N 2.986929 3.054852 4.121307 3.103115 2.667936 22 N 3.841566 3.470994 4.454978 3.469178 2.778971 23 C 4.868054 4.353021 5.321890 4.011639 3.794385 24 C 5.220318 4.890279 5.899333 4.325317 4.607916 25 C 6.494241 6.048302 6.994410 5.357368 5.785156 26 C 7.322867 6.662211 7.528685 6.012967 6.244548 27 C 7.080767 6.285458 7.092555 5.798146 5.679613 28 C 5.929936 5.175293 6.010220 4.856735 4.466471 29 H 6.028354 5.190892 5.925022 5.060253 4.323394 30 H 7.950673 7.054171 7.779964 6.603464 6.383175 31 H 8.334551 7.647502 8.480790 6.939394 7.264569 32 H 7.013465 6.683390 7.628006 5.912561 6.556474 33 H 4.746013 4.692096 5.738426 4.135342 4.591981 16 17 18 19 20 16 C 0.000000 17 H 1.089922 0.000000 18 H 1.087427 1.783951 0.000000 19 H 1.084843 1.773167 1.766964 0.000000 20 H 4.155659 4.455868 4.699275 4.727318 0.000000 21 N 4.325038 5.035658 4.479463 4.807349 2.130941 22 N 5.247300 5.938592 5.540607 5.587419 2.370124 23 C 6.153939 6.978020 6.339637 6.347478 3.783472 24 C 6.309253 7.244075 6.275082 6.475660 4.718486 25 C 7.505878 8.484581 7.439006 7.562336 6.039154 26 C 8.425562 9.369658 8.493335 8.417535 6.547230 27 C 8.313303 9.169040 8.543116 8.323195 5.916620 28 C 7.248925 8.032086 7.550366 7.348194 4.550457 29 H 7.411228 8.088033 7.841659 7.525788 4.305307 30 H 9.201768 10.026109 9.497821 9.169419 6.645029 31 H 9.384399 10.353779 9.420515 9.324012 7.628081 32 H 7.881718 8.900377 7.681137 7.920924 6.845195 33 H 5.710195 6.660849 5.525169 5.958869 4.628514 21 22 23 24 25 21 N 0.000000 22 N 1.238900 0.000000 23 C 2.262901 1.423315 0.000000 24 C 2.765539 2.498630 1.400463 0.000000 25 C 4.145054 3.739997 2.403823 1.385310 0.000000 26 C 4.925686 4.196997 2.777060 2.414552 1.397525 27 C 4.668077 3.670231 2.411540 2.798151 2.417624 28 C 3.493256 2.378773 1.395382 2.426431 2.784720 29 H 3.777458 2.545615 2.140143 3.398927 3.867377 30 H 5.610242 4.525296 3.393129 3.880904 3.400261 31 H 5.991766 5.279953 3.860264 3.392489 2.151972 32 H 4.832934 4.631446 3.387471 2.140576 1.083114 33 H 2.513172 2.753775 2.153354 1.081372 2.150984 26 27 28 29 30 26 C 0.000000 27 C 1.391021 0.000000 28 C 2.405878 1.390276 0.000000 29 H 3.395797 2.159699 1.082899 0.000000 30 H 2.150690 1.082754 2.146851 2.491703 0.000000 31 H 1.083211 2.148076 3.388132 4.294708 2.478037 32 H 2.152538 3.396827 3.867812 4.950483 4.292390 33 H 3.400010 3.879467 3.403061 4.284399 4.962218 31 32 33 31 H 0.000000 32 H 2.475061 0.000000 33 H 4.292029 2.478283 0.000000 Stoichiometry C14H16N3(1+) Framework group C1[X(C14H16N3)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273276 -0.584634 -0.693970 2 6 0 -2.335804 0.285325 -0.050466 3 6 0 -3.412228 -0.344110 0.649067 4 6 0 -3.517817 -1.696851 0.677589 5 6 0 -2.577360 -2.574199 0.025500 6 6 0 -1.526702 -2.058700 -0.620899 7 1 0 -0.790514 -2.682437 -1.111400 8 1 0 -2.738041 -3.643118 0.067933 9 1 0 -4.352321 -2.139704 1.207376 10 1 0 -4.161077 0.254619 1.142462 11 7 0 -2.246074 1.591649 -0.130736 12 6 0 -1.219494 2.303923 -0.901852 13 1 0 -1.706877 3.114591 -1.440103 14 1 0 -0.477702 2.722678 -0.220854 15 1 0 -0.727976 1.651009 -1.612632 16 6 0 -3.211067 2.472584 0.554199 17 1 0 -4.183359 2.416598 0.064869 18 1 0 -3.303788 2.190948 1.600421 19 1 0 -2.839884 3.490318 0.496520 20 1 0 -1.171226 -0.318652 -1.751783 21 7 0 0.037398 -0.329173 0.003217 22 7 0 0.992258 -0.368593 -0.785175 23 6 0 2.284906 -0.186142 -0.218078 24 6 0 2.537688 -0.057145 1.153329 25 6 0 3.840970 0.119452 1.588477 26 6 0 4.892442 0.168239 0.669183 27 6 0 4.638903 0.036281 -0.692156 28 6 0 3.334132 -0.144106 -1.137017 29 1 0 3.111061 -0.251285 -2.191257 30 1 0 5.453249 0.071699 -1.404857 31 1 0 5.908005 0.306320 1.019770 32 1 0 4.045545 0.218428 2.647481 33 1 0 1.718053 -0.098707 1.857486 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8916291 0.2485292 0.2196835 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 589 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 842 primitive gaussians, 589 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1122.1976464539 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 1.21D-06 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/556585/Gau-30234.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999990 0.004502 -0.000037 -0.000478 Ang= 0.52 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18051627. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2444. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2438 674. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2444. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2152 1023. Error on total polarization charges = 0.01585 SCF Done: E(RB3LYP) = -707.339215974 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000477499 0.000561341 -0.000140285 2 6 0.000351359 0.000031101 -0.000005146 3 6 -0.000145018 0.000006171 -0.000006619 4 6 0.000003090 -0.000039022 -0.000276482 5 6 0.000187403 0.000023341 0.000002764 6 6 0.000111465 -0.000159665 0.000187363 7 1 -0.000074328 -0.000010289 -0.000066631 8 1 0.000071193 0.000009204 0.000029197 9 1 0.000105052 0.000007758 -0.000005548 10 1 -0.000045854 0.000013588 0.000106695 11 7 0.000106569 -0.000093455 -0.000047609 12 6 -0.000191011 -0.000053744 0.000047021 13 1 -0.000083155 -0.000057371 0.000065102 14 1 -0.000029909 0.000034057 -0.000084791 15 1 0.000011229 0.000072827 -0.000129210 16 6 -0.000008610 0.000047842 0.000085667 17 1 -0.000001025 -0.000094407 0.000091673 18 1 0.000002424 0.000031498 0.000067942 19 1 -0.000061173 0.000077624 0.000056072 20 1 0.000008925 -0.000128588 -0.000080110 21 7 0.000456957 -0.000184501 0.000492420 22 7 -0.000519493 0.000203555 -0.000553974 23 6 0.000020044 0.000157189 -0.000030386 24 6 0.000028656 -0.000043838 0.000146694 25 6 0.000033282 -0.000057104 0.000039883 26 6 0.000077824 -0.000130635 0.000066410 27 6 0.000041411 -0.000048538 0.000047299 28 6 -0.000076775 -0.000206729 -0.000106077 29 1 -0.000007540 0.000023834 -0.000029308 30 1 0.000027640 -0.000009103 0.000022286 31 1 0.000012412 -0.000010907 -0.000000241 32 1 0.000019284 -0.000020706 -0.000005953 33 1 0.000045171 0.000047671 0.000013881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561341 RMS 0.000154925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500054 RMS 0.000099605 Search for a local minimum. Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.17D-05 DEPred=-2.95D-05 R= 7.37D-01 TightC=F SS= 1.41D+00 RLast= 2.98D-02 DXNew= 6.1100D-01 8.9280D-02 Trust test= 7.37D-01 RLast= 2.98D-02 DXMaxT set to 3.63D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00636 0.00769 0.00828 0.01322 Eigenvalues --- 0.01441 0.01469 0.01706 0.01821 0.01997 Eigenvalues --- 0.02003 0.02098 0.02155 0.02157 0.02178 Eigenvalues --- 0.02184 0.02206 0.02211 0.02221 0.02229 Eigenvalues --- 0.02245 0.02430 0.02806 0.05142 0.05157 Eigenvalues --- 0.06611 0.07310 0.07343 0.07628 0.07692 Eigenvalues --- 0.08400 0.15181 0.15996 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16045 Eigenvalues --- 0.16248 0.17429 0.20976 0.21424 0.22001 Eigenvalues --- 0.22009 0.22464 0.23145 0.23872 0.24997 Eigenvalues --- 0.25000 0.25001 0.25852 0.29728 0.30243 Eigenvalues --- 0.31936 0.34038 0.34663 0.34685 0.34813 Eigenvalues --- 0.34902 0.34949 0.35285 0.35354 0.35509 Eigenvalues --- 0.35620 0.35640 0.35645 0.35666 0.35698 Eigenvalues --- 0.35751 0.35808 0.36114 0.36538 0.37056 Eigenvalues --- 0.38559 0.39988 0.41724 0.42648 0.43016 Eigenvalues --- 0.45972 0.46095 0.47157 0.48675 0.50807 Eigenvalues --- 0.55537 0.62883 0.86662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-7.21569331D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57614 -0.39588 -0.20259 0.02232 Iteration 1 RMS(Cart)= 0.00344825 RMS(Int)= 0.00000382 Iteration 2 RMS(Cart)= 0.00001027 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86584 0.00006 0.00097 -0.00039 0.00058 2.86642 R2 2.82982 0.00018 0.00082 0.00006 0.00088 2.83070 R3 2.07020 0.00012 0.00013 0.00024 0.00037 2.07057 R4 2.84666 -0.00033 -0.00235 0.00038 -0.00197 2.84469 R5 2.70186 -0.00002 0.00106 -0.00081 0.00026 2.70212 R6 2.47906 0.00029 -0.00025 0.00044 0.00019 2.47924 R7 2.56465 0.00027 -0.00040 0.00068 0.00028 2.56493 R8 2.03766 0.00011 0.00005 0.00028 0.00032 2.03798 R9 2.72502 -0.00011 0.00047 -0.00051 -0.00004 2.72498 R10 2.04684 0.00009 0.00002 0.00021 0.00024 2.04707 R11 2.52648 0.00009 -0.00040 0.00043 0.00003 2.52651 R12 2.04423 0.00005 0.00011 0.00005 0.00016 2.04439 R13 2.04546 0.00006 0.00002 0.00017 0.00019 2.04565 R14 2.77463 0.00031 0.00069 0.00025 0.00095 2.77558 R15 2.78784 0.00030 0.00092 0.00013 0.00104 2.78888 R16 2.05663 0.00012 0.00014 0.00019 0.00033 2.05696 R17 2.06090 0.00004 -0.00000 0.00011 0.00011 2.06101 R18 2.04675 0.00010 -0.00012 0.00039 0.00027 2.04703 R19 2.05965 0.00012 0.00006 0.00028 0.00034 2.05999 R20 2.05494 0.00004 -0.00013 0.00019 0.00006 2.05500 R21 2.05006 0.00009 -0.00001 0.00024 0.00023 2.05029 R22 2.34118 0.00050 -0.00010 0.00066 0.00055 2.34173 R23 2.68968 -0.00040 0.00159 -0.00211 -0.00052 2.68915 R24 2.64649 -0.00008 -0.00035 0.00002 -0.00033 2.64616 R25 2.63689 0.00002 -0.00025 0.00018 -0.00007 2.63682 R26 2.61786 -0.00018 -0.00007 -0.00023 -0.00031 2.61755 R27 2.04350 0.00005 0.00002 0.00013 0.00014 2.04364 R28 2.64094 0.00001 -0.00003 0.00001 -0.00002 2.64092 R29 2.04679 -0.00002 -0.00001 -0.00004 -0.00005 2.04674 R30 2.62865 -0.00001 -0.00000 0.00001 0.00000 2.62865 R31 2.04697 -0.00001 -0.00006 0.00002 -0.00004 2.04693 R32 2.62724 -0.00020 -0.00017 -0.00023 -0.00039 2.62685 R33 2.04611 -0.00003 -0.00002 -0.00007 -0.00009 2.04602 R34 2.04638 -0.00001 0.00008 -0.00011 -0.00003 2.04635 A1 2.01020 -0.00008 -0.00023 -0.00046 -0.00070 2.00951 A2 1.91316 0.00004 0.00004 0.00027 0.00031 1.91347 A3 1.89223 0.00003 0.00032 0.00014 0.00046 1.89269 A4 1.87746 -0.00005 -0.00070 -0.00024 -0.00094 1.87652 A5 1.86669 0.00003 -0.00123 0.00094 -0.00030 1.86640 A6 1.90146 0.00002 0.00194 -0.00066 0.00127 1.90273 A7 2.07436 0.00000 -0.00054 0.00056 0.00002 2.07438 A8 2.09133 -0.00014 0.00060 -0.00106 -0.00046 2.09087 A9 2.11743 0.00014 -0.00007 0.00051 0.00044 2.11786 A10 2.10326 -0.00000 0.00036 -0.00034 0.00003 2.10329 A11 2.09703 -0.00005 -0.00062 0.00012 -0.00050 2.09654 A12 2.08267 0.00005 0.00025 0.00023 0.00047 2.08314 A13 2.14861 0.00007 -0.00011 0.00038 0.00027 2.14888 A14 2.06889 0.00002 0.00058 -0.00023 0.00036 2.06925 A15 2.06564 -0.00009 -0.00048 -0.00015 -0.00063 2.06501 A16 2.09043 -0.00013 0.00018 -0.00065 -0.00047 2.08996 A17 2.07897 0.00000 -0.00032 0.00008 -0.00024 2.07873 A18 2.11378 0.00013 0.00015 0.00057 0.00072 2.11450 A19 2.13665 0.00013 0.00014 0.00050 0.00063 2.13728 A20 2.01532 -0.00014 0.00001 -0.00081 -0.00080 2.01452 A21 2.13105 0.00001 -0.00017 0.00031 0.00014 2.13118 A22 2.16883 -0.00009 0.00057 -0.00085 -0.00028 2.16855 A23 2.11937 0.00016 0.00030 0.00045 0.00075 2.12012 A24 1.99489 -0.00007 -0.00087 0.00042 -0.00046 1.99444 A25 1.88386 0.00004 0.00031 0.00012 0.00043 1.88429 A26 1.91122 0.00005 -0.00002 0.00009 0.00007 1.91129 A27 1.94928 -0.00002 0.00035 -0.00057 -0.00022 1.94906 A28 1.90437 -0.00001 -0.00042 0.00052 0.00010 1.90447 A29 1.90466 0.00003 -0.00022 0.00074 0.00052 1.90518 A30 1.90984 -0.00009 -0.00002 -0.00085 -0.00087 1.90897 A31 1.92240 0.00005 -0.00013 0.00038 0.00025 1.92265 A32 1.92603 0.00007 0.00019 0.00022 0.00041 1.92644 A33 1.88778 0.00002 0.00007 -0.00012 -0.00005 1.88773 A34 1.92046 -0.00004 0.00007 -0.00005 0.00002 1.92048 A35 1.90662 -0.00003 0.00006 -0.00011 -0.00005 1.90657 A36 1.90001 -0.00007 -0.00025 -0.00034 -0.00059 1.89942 A37 1.95054 0.00006 -0.00039 0.00117 0.00078 1.95131 A38 2.02901 -0.00010 0.00119 -0.00211 -0.00092 2.02809 A39 2.17232 -0.00015 0.00001 -0.00075 -0.00075 2.17158 A40 2.00906 -0.00015 -0.00045 -0.00020 -0.00066 2.00840 A41 2.10180 0.00030 0.00045 0.00096 0.00141 2.10320 A42 2.08191 -0.00017 -0.00029 -0.00051 -0.00081 2.08111 A43 2.09129 0.00013 0.00047 0.00024 0.00071 2.09200 A44 2.10998 0.00005 -0.00018 0.00027 0.00009 2.11007 A45 2.10094 -0.00004 0.00003 -0.00020 -0.00018 2.10076 A46 2.09032 0.00001 -0.00037 0.00031 -0.00007 2.09025 A47 2.09193 0.00003 0.00035 -0.00010 0.00024 2.09217 A48 2.09823 0.00013 0.00007 0.00052 0.00059 2.09882 A49 2.09087 -0.00006 0.00003 -0.00030 -0.00026 2.09061 A50 2.09408 -0.00007 -0.00010 -0.00022 -0.00032 2.09376 A51 2.09038 -0.00003 -0.00009 -0.00004 -0.00013 2.09025 A52 2.09902 0.00003 0.00032 -0.00009 0.00023 2.09925 A53 2.09379 0.00000 -0.00023 0.00013 -0.00010 2.09368 A54 2.09309 -0.00019 -0.00016 -0.00072 -0.00088 2.09221 A55 2.07516 0.00013 0.00057 0.00020 0.00077 2.07593 A56 2.11493 0.00006 -0.00041 0.00053 0.00012 2.11505 D1 0.08330 0.00004 0.00290 0.00017 0.00306 0.08636 D2 -3.07133 0.00004 0.00238 0.00090 0.00327 -3.06806 D3 2.20288 -0.00005 0.00185 -0.00027 0.00157 2.20445 D4 -0.95176 -0.00004 0.00133 0.00046 0.00179 -0.94997 D5 -2.00662 0.00002 0.00440 -0.00083 0.00356 -2.00306 D6 1.12193 0.00002 0.00388 -0.00010 0.00377 1.12570 D7 -0.05848 -0.00005 -0.00219 -0.00109 -0.00328 -0.06175 D8 3.10276 -0.00002 -0.00110 -0.00058 -0.00168 3.10109 D9 -2.19728 -0.00002 -0.00155 -0.00094 -0.00249 -2.19977 D10 0.96396 0.00001 -0.00047 -0.00043 -0.00089 0.96307 D11 2.04547 -0.00003 -0.00282 -0.00052 -0.00335 2.04212 D12 -1.07647 -0.00001 -0.00174 -0.00001 -0.00175 -1.07822 D13 -2.50993 -0.00004 0.00469 -0.00083 0.00386 -2.50607 D14 1.59565 0.00002 0.00554 -0.00092 0.00461 1.60026 D15 -0.42887 0.00004 0.00603 -0.00080 0.00523 -0.42364 D16 -0.05843 -0.00001 -0.00199 0.00074 -0.00125 -0.05968 D17 3.10586 -0.00002 -0.00159 0.00028 -0.00131 3.10455 D18 3.09641 -0.00001 -0.00147 0.00001 -0.00146 3.09495 D19 -0.02249 -0.00002 -0.00107 -0.00045 -0.00152 -0.02401 D20 0.08424 -0.00002 0.00048 -0.00165 -0.00117 0.08307 D21 -3.07257 -0.00000 0.00075 -0.00068 0.00007 -3.07250 D22 -3.07072 -0.00002 -0.00005 -0.00090 -0.00096 -3.07168 D23 0.05565 -0.00000 0.00021 0.00007 0.00028 0.05593 D24 0.00235 -0.00001 0.00010 -0.00086 -0.00077 0.00158 D25 -3.12942 -0.00001 0.00019 -0.00067 -0.00047 -3.12990 D26 3.12143 -0.00001 -0.00031 -0.00041 -0.00072 3.12071 D27 -0.01034 -0.00001 -0.00021 -0.00021 -0.00042 -0.01076 D28 0.02586 0.00001 0.00077 -0.00009 0.00068 0.02654 D29 -3.11389 0.00000 0.00054 0.00023 0.00077 -3.11312 D30 -3.12554 0.00000 0.00068 -0.00029 0.00039 -3.12514 D31 0.01790 0.00000 0.00045 0.00003 0.00048 0.01838 D32 0.00582 0.00003 0.00041 0.00110 0.00150 0.00732 D33 3.12647 -0.00000 -0.00075 0.00054 -0.00021 3.12626 D34 -3.13765 0.00003 0.00064 0.00077 0.00142 -3.13624 D35 -0.01700 0.00000 -0.00051 0.00022 -0.00030 -0.01730 D36 2.37800 0.00000 0.00105 -0.00127 -0.00022 2.37779 D37 -1.83400 0.00005 0.00071 -0.00052 0.00019 -1.83381 D38 0.28430 -0.00005 0.00092 -0.00191 -0.00100 0.28330 D39 -0.74934 -0.00001 0.00079 -0.00218 -0.00139 -0.75073 D40 1.32184 0.00003 0.00046 -0.00144 -0.00098 1.32086 D41 -2.84304 -0.00007 0.00066 -0.00283 -0.00217 -2.84521 D42 -1.23457 -0.00004 -0.00325 -0.00271 -0.00597 -1.24054 D43 0.88929 -0.00001 -0.00313 -0.00238 -0.00551 0.88378 D44 2.96599 -0.00005 -0.00329 -0.00273 -0.00602 2.95997 D45 1.89322 -0.00003 -0.00300 -0.00184 -0.00484 1.88838 D46 -2.26611 0.00000 -0.00288 -0.00150 -0.00438 -2.27049 D47 -0.18941 -0.00003 -0.00304 -0.00186 -0.00489 -0.19430 D48 -3.10432 0.00004 -0.00303 0.00302 -0.00001 -3.10433 D49 0.07575 -0.00005 -0.00173 -0.00287 -0.00460 0.07115 D50 -3.06894 -0.00006 -0.00265 -0.00228 -0.00492 -3.07386 D51 -3.13933 -0.00002 -0.00116 0.00031 -0.00086 -3.14019 D52 0.00489 0.00001 -0.00069 0.00076 0.00006 0.00495 D53 0.00552 -0.00001 -0.00020 -0.00032 -0.00052 0.00500 D54 -3.13345 0.00001 0.00027 0.00013 0.00040 -3.13305 D55 3.13663 0.00002 0.00115 -0.00022 0.00093 3.13756 D56 -0.00225 -0.00000 0.00068 -0.00065 0.00004 -0.00221 D57 -0.00793 0.00001 0.00027 0.00034 0.00062 -0.00731 D58 3.13638 -0.00001 -0.00019 -0.00008 -0.00027 3.13611 D59 -0.00014 0.00000 0.00004 0.00009 0.00013 -0.00001 D60 -3.13983 0.00001 0.00041 0.00020 0.00061 -3.13922 D61 3.13880 -0.00002 -0.00043 -0.00037 -0.00080 3.13800 D62 -0.00089 -0.00001 -0.00006 -0.00026 -0.00032 -0.00121 D63 -0.00284 0.00000 0.00004 0.00013 0.00017 -0.00268 D64 -3.14119 0.00001 0.00034 0.00001 0.00035 -3.14085 D65 3.13684 -0.00001 -0.00033 0.00001 -0.00031 3.13653 D66 -0.00151 -0.00000 -0.00003 -0.00011 -0.00013 -0.00164 D67 0.00045 -0.00000 0.00004 -0.00011 -0.00007 0.00038 D68 -3.13914 0.00001 0.00028 -0.00002 0.00026 -3.13888 D69 3.13879 -0.00001 -0.00026 0.00001 -0.00025 3.13854 D70 -0.00080 0.00000 -0.00002 0.00010 0.00008 -0.00071 D71 0.00490 -0.00000 -0.00019 -0.00013 -0.00033 0.00458 D72 -3.13947 0.00001 0.00028 0.00030 0.00058 -3.13888 D73 -3.13869 -0.00001 -0.00044 -0.00022 -0.00066 -3.13935 D74 0.00013 0.00001 0.00004 0.00021 0.00025 0.00038 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.015977 0.001800 NO RMS Displacement 0.003451 0.001200 NO Predicted change in Energy=-3.584451D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016288 -0.010763 -0.015306 2 6 0 -0.002218 0.014390 1.501218 3 6 0 1.241509 0.045561 2.206047 4 6 0 2.417618 -0.017225 1.531436 5 6 0 2.497788 -0.115245 0.095008 6 6 0 1.376640 -0.116973 -0.633362 7 1 0 1.392787 -0.174807 -1.714204 8 1 0 3.469963 -0.188139 -0.373978 9 1 0 3.340923 -0.002276 2.097779 10 1 0 1.252022 0.098351 3.283153 11 7 0 -1.148579 0.021870 2.139213 12 6 0 -2.458975 -0.093313 1.485846 13 1 0 -3.063854 -0.787232 2.066727 14 1 0 -2.946856 0.882041 1.473618 15 1 0 -2.369175 -0.462966 0.471596 16 6 0 -1.211430 0.133040 3.609491 17 1 0 -0.860967 -0.790085 4.071376 18 1 0 -0.610623 0.972350 3.951781 19 1 0 -2.244971 0.304068 3.891786 20 1 0 -0.577205 -0.857928 -0.376737 21 7 0 -0.596190 1.268250 -0.520334 22 7 0 -1.261475 1.084933 -1.549600 23 6 0 -1.845212 2.243189 -2.135035 24 6 0 -1.645646 3.549870 -1.672901 25 6 0 -2.269661 4.600752 -2.324736 26 6 0 -3.088927 4.359315 -3.430878 27 6 0 -3.282549 3.060386 -3.889395 28 6 0 -2.657985 2.000099 -3.242865 29 1 0 -2.790654 0.980209 -3.581775 30 1 0 -3.915176 2.873125 -4.747865 31 1 0 -3.571758 5.188222 -3.933953 32 1 0 -2.119448 5.615038 -1.975824 33 1 0 -1.007264 3.727136 -0.818164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516846 0.000000 3 C 2.537469 1.429899 0.000000 4 C 2.856368 2.420231 1.357303 0.000000 5 C 2.486147 2.871282 2.461824 1.441998 0.000000 6 C 1.497942 2.544590 2.847265 2.404150 1.336974 7 H 2.192696 3.510096 3.929353 3.407241 2.120808 8 H 3.476777 3.951382 3.417185 2.183403 1.081845 9 H 3.939340 3.395991 2.102747 1.083264 2.175944 10 H 3.524028 2.180702 1.078451 2.107246 3.429551 11 N 2.449476 1.311960 2.391140 3.617829 4.182531 12 C 2.896066 2.459165 3.772474 4.877400 5.148243 13 H 3.798031 3.214967 4.387380 5.561113 5.938947 14 H 3.434271 3.069931 4.333424 5.439633 5.704322 15 H 2.476287 2.624972 4.037816 4.922940 4.893880 16 C 3.829768 2.433328 2.827405 4.184600 5.115811 17 H 4.251810 2.826719 2.932263 4.218735 5.248632 18 H 4.134889 2.700575 2.708676 4.000947 5.071467 19 H 4.525238 3.290694 3.881248 5.235859 6.089754 20 H 1.095699 2.149015 3.285542 3.649229 3.198391 21 N 1.505343 2.451865 3.507885 3.865908 3.444619 22 N 2.277561 3.469767 4.631426 4.923744 4.275186 23 C 3.610919 4.646128 5.762153 6.060049 5.421895 24 C 4.264710 5.027475 5.971774 6.285066 5.807462 25 C 5.641374 6.388579 7.321617 7.626687 7.129120 26 C 6.356578 7.261661 8.314811 8.608176 7.979031 27 C 5.943303 7.006952 8.167661 8.446834 7.705349 28 C 4.648919 5.788132 6.979751 7.254329 6.496004 29 H 4.645498 5.877499 7.115531 7.366539 6.533480 30 H 6.794876 7.907886 9.107328 9.374861 8.573790 31 H 7.433662 8.309708 9.344202 9.635340 9.011031 32 H 6.328874 6.923854 7.733250 8.037924 7.644825 33 H 3.957793 4.491562 5.268475 5.592019 5.280451 6 7 8 9 10 6 C 0.000000 7 H 1.082509 0.000000 8 H 2.110533 2.472053 0.000000 9 H 3.366110 4.284416 2.482092 0.000000 10 H 3.924409 5.006796 4.286718 2.403902 0.000000 11 N 3.752757 4.620179 5.262240 4.489758 2.660326 12 C 4.382185 5.008296 6.214519 5.832801 4.127778 13 H 5.240010 5.876406 7.000480 6.452773 4.570638 14 H 4.912231 5.487407 6.762727 6.380263 4.638876 15 H 3.920686 4.360404 5.906443 5.954992 4.618766 16 C 4.976184 5.934513 6.155211 4.798697 2.485215 17 H 5.253049 6.239464 6.235421 4.708673 2.423909 18 H 5.114624 6.118252 6.058888 4.472352 2.163420 19 H 5.811222 6.699980 7.148391 5.874906 3.555519 20 H 2.105322 2.477164 4.102219 4.712441 4.201825 21 N 2.413230 2.731990 4.321585 4.895877 4.387604 22 N 3.040348 2.942642 5.038780 5.972224 5.535929 23 C 4.266816 4.063058 6.104405 7.060795 6.599239 24 C 4.864215 4.806974 6.467563 7.190385 6.698652 25 C 6.197837 6.049152 7.725427 8.498538 8.007639 26 C 6.914083 6.602347 8.546521 9.535853 9.059684 27 C 6.511943 6.087421 8.276925 9.439096 8.987850 28 C 5.250686 4.845181 7.111304 8.277614 7.841793 29 H 5.221425 4.724728 7.130941 8.415393 8.015494 30 H 7.339832 6.831358 9.112766 10.381799 9.944675 31 H 7.970298 7.637806 9.548011 10.540789 10.062916 32 H 6.846955 6.776913 8.214882 8.829729 8.334116 33 H 4.527066 4.667793 5.964247 6.427905 5.923956 11 12 13 14 15 11 N 0.000000 12 C 1.468772 0.000000 13 H 2.080426 1.088496 0.000000 14 H 2.101598 1.090639 1.775370 0.000000 15 H 2.122703 1.083240 1.769793 1.773923 0.000000 16 C 1.475813 2.473353 2.580406 2.852133 3.397349 17 H 2.115478 3.118347 2.978479 3.727639 3.916646 18 H 2.116179 3.260810 3.559199 3.406969 4.155036 19 H 2.086438 2.447909 2.278672 2.583454 3.507345 20 H 2.725897 2.755886 3.486966 3.473694 2.021589 21 N 2.988610 3.057545 4.123985 3.106547 2.669178 22 N 3.840598 3.469323 4.453245 3.467206 2.776369 23 C 4.867109 4.352783 5.321967 4.011074 3.793723 24 C 5.217861 4.889987 5.899710 4.325626 4.607083 25 C 6.492290 6.049019 6.996146 5.358628 5.785380 26 C 7.321496 6.663101 7.530687 6.013793 6.245138 27 C 7.080292 6.286280 7.094180 5.798257 5.680362 28 C 5.929458 5.175200 6.010467 4.855792 4.466243 29 H 6.028642 5.190688 5.924868 5.058757 4.323218 30 H 7.950822 7.055454 7.782136 6.603704 6.384544 31 H 8.333448 7.648995 8.483642 6.940859 7.265741 32 H 7.011395 6.684588 7.630412 5.914771 6.557009 33 H 4.742894 4.691669 5.738612 4.136284 4.590777 16 17 18 19 20 16 C 0.000000 17 H 1.090102 0.000000 18 H 1.087461 1.784139 0.000000 19 H 1.084965 1.773385 1.766718 0.000000 20 H 4.156233 4.457671 4.699692 4.727786 0.000000 21 N 4.326970 5.038914 4.481917 4.807799 2.131107 22 N 5.246410 5.938979 5.540891 5.584415 2.370346 23 C 6.152559 6.977752 6.339446 6.343703 3.783699 24 C 6.306103 7.242075 6.273112 6.469943 4.717022 25 C 7.503023 8.482676 7.437229 7.556934 6.037905 26 C 8.423372 9.368242 8.492184 8.413008 6.546461 27 C 8.312171 9.168646 8.543017 8.319894 5.916996 28 C 7.247980 8.031970 7.550556 7.345091 4.551116 29 H 7.411204 8.088779 7.842644 7.523898 4.307014 30 H 9.201289 10.026282 9.498256 9.166963 6.646019 31 H 9.382407 10.352481 9.419486 9.319738 7.627390 32 H 7.878613 8.898203 7.679038 7.915239 6.843602 33 H 5.706429 6.658400 5.522549 5.952557 4.626297 21 22 23 24 25 21 N 0.000000 22 N 1.239193 0.000000 23 C 2.262260 1.423039 0.000000 24 C 2.763251 2.497740 1.400289 0.000000 25 C 4.142697 3.738752 2.402967 1.385148 0.000000 26 C 4.923382 4.195280 2.775613 2.414279 1.397512 27 C 4.666782 3.669033 2.410712 2.798552 2.418022 28 C 3.492675 2.378007 1.395342 2.427222 2.785167 29 H 3.777706 2.545406 2.140569 3.399706 3.867805 30 H 5.609217 4.524231 3.392411 3.881257 3.400585 31 H 5.989406 5.278214 3.858794 3.392118 2.151781 32 H 4.830459 4.630296 3.386728 2.140367 1.083088 33 H 2.510737 2.753336 2.153696 1.081448 2.150955 26 27 28 29 30 26 C 0.000000 27 C 1.391023 0.000000 28 C 2.405610 1.390068 0.000000 29 H 3.395599 2.159567 1.082884 0.000000 30 H 2.150791 1.082707 2.146562 2.491475 0.000000 31 H 1.083189 2.147863 3.387730 4.294360 2.477915 32 H 2.152652 3.397176 3.868230 4.950883 4.292661 33 H 3.399889 3.879940 3.403926 4.285281 4.962644 31 32 33 31 H 0.000000 32 H 2.475004 0.000000 33 H 4.291800 2.478166 0.000000 Stoichiometry C14H16N3(1+) Framework group C1[X(C14H16N3)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272396 -0.583653 -0.695695 2 6 0 -2.334864 0.284906 -0.049485 3 6 0 -3.409090 -0.346169 0.652225 4 6 0 -3.513767 -1.699158 0.679348 5 6 0 -2.575259 -2.575377 0.022993 6 6 0 -1.526798 -2.058171 -0.625642 7 1 0 -0.791566 -2.680590 -1.119458 8 1 0 -2.736002 -3.644416 0.064288 9 1 0 -4.346282 -2.143608 1.211178 10 1 0 -4.156826 0.251993 1.148359 11 7 0 -2.246591 1.591412 -0.130036 12 6 0 -1.221097 2.304546 -0.902755 13 1 0 -1.709449 3.114766 -1.441159 14 1 0 -0.478725 2.724006 -0.222732 15 1 0 -0.729197 1.651320 -1.613205 16 6 0 -3.210676 2.472657 0.556967 17 1 0 -4.182752 2.420845 0.066349 18 1 0 -3.305322 2.188291 1.602314 19 1 0 -2.836863 3.489773 0.503231 20 1 0 -1.171570 -0.316280 -1.753476 21 7 0 0.037816 -0.331102 0.001170 22 7 0 0.992689 -0.364195 -0.787957 23 6 0 2.284484 -0.183463 -0.219063 24 6 0 2.534660 -0.057730 1.152948 25 6 0 3.837478 0.116427 1.589950 26 6 0 4.889907 0.166023 0.671814 27 6 0 4.638346 0.037593 -0.690232 28 6 0 3.334205 -0.140222 -1.137320 29 1 0 3.112467 -0.245197 -2.192047 30 1 0 5.453681 0.073442 -1.401708 31 1 0 5.905197 0.301871 1.023991 32 1 0 4.040900 0.212390 2.649426 33 1 0 1.714120 -0.100671 1.856084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8907575 0.2486957 0.2198434 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 589 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 842 primitive gaussians, 589 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1122.2467462887 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 1.22D-06 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/556585/Gau-30234.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000561 0.000032 -0.000103 Ang= -0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18022203. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 818. Iteration 1 A*A^-1 deviation from orthogonality is 4.95D-15 for 2434 2404. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 818. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 2429 2409. Error on total polarization charges = 0.01585 SCF Done: E(RB3LYP) = -707.339220680 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099908 0.000117233 -0.000088879 2 6 0.000224779 -0.000014955 -0.000016493 3 6 -0.000177224 0.000017939 -0.000002065 4 6 0.000014673 -0.000019319 -0.000121673 5 6 0.000060800 0.000005464 0.000041567 6 6 0.000033922 -0.000015895 0.000014039 7 1 -0.000034139 -0.000012616 -0.000011446 8 1 -0.000014609 -0.000010350 0.000008759 9 1 -0.000002121 0.000001948 0.000016386 10 1 0.000005292 -0.000003223 0.000001799 11 7 -0.000071864 0.000007796 0.000093094 12 6 -0.000056037 -0.000064239 0.000031498 13 1 0.000029568 0.000011947 0.000021601 14 1 0.000016721 0.000016647 -0.000013231 15 1 -0.000011749 0.000039821 0.000001252 16 6 0.000011352 0.000013507 -0.000053546 17 1 -0.000008953 -0.000015030 -0.000014051 18 1 0.000007191 -0.000011080 -0.000004804 19 1 -0.000017678 0.000031197 -0.000009634 20 1 0.000016127 -0.000005071 -0.000008043 21 7 0.000264779 -0.000133693 0.000353466 22 7 -0.000240066 0.000137258 -0.000167606 23 6 0.000123731 -0.000205252 0.000022597 24 6 0.000005535 0.000071046 0.000019209 25 6 0.000004517 0.000001105 0.000002574 26 6 -0.000001267 -0.000017733 -0.000016588 27 6 -0.000005868 0.000032857 -0.000010945 28 6 -0.000040751 -0.000015812 -0.000062893 29 1 0.000015058 0.000013367 0.000034063 30 1 -0.000009308 0.000028893 -0.000002320 31 1 -0.000003770 0.000009312 -0.000005814 32 1 -0.000017583 0.000009054 -0.000019011 33 1 -0.000021150 -0.000022122 -0.000032860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353466 RMS 0.000075525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363901 RMS 0.000049002 Search for a local minimum. Step number 5 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.71D-06 DEPred=-3.58D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 6.1100D-01 6.1644D-02 Trust test= 1.31D+00 RLast= 2.05D-02 DXMaxT set to 3.63D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00215 0.00531 0.00768 0.00841 0.01321 Eigenvalues --- 0.01402 0.01461 0.01707 0.01823 0.01995 Eigenvalues --- 0.02012 0.02099 0.02155 0.02158 0.02178 Eigenvalues --- 0.02189 0.02205 0.02215 0.02224 0.02231 Eigenvalues --- 0.02247 0.02429 0.02804 0.05078 0.05179 Eigenvalues --- 0.06726 0.07248 0.07323 0.07626 0.07687 Eigenvalues --- 0.08406 0.15361 0.15777 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16058 Eigenvalues --- 0.16710 0.17705 0.20845 0.21649 0.21957 Eigenvalues --- 0.22008 0.22559 0.23142 0.24104 0.24995 Eigenvalues --- 0.25000 0.25186 0.26231 0.29723 0.31807 Eigenvalues --- 0.32263 0.34043 0.34658 0.34677 0.34752 Eigenvalues --- 0.34905 0.34991 0.35251 0.35397 0.35511 Eigenvalues --- 0.35607 0.35630 0.35645 0.35654 0.35698 Eigenvalues --- 0.35745 0.35814 0.36166 0.36601 0.37256 Eigenvalues --- 0.38325 0.40956 0.41683 0.42702 0.44018 Eigenvalues --- 0.46073 0.46203 0.47227 0.49773 0.50550 Eigenvalues --- 0.55484 0.62413 0.84977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.86496916D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32356 -0.20897 -0.04169 -0.08238 0.00948 Iteration 1 RMS(Cart)= 0.00204265 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000683 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86642 -0.00003 0.00043 -0.00028 0.00015 2.86658 R2 2.83070 0.00003 0.00056 -0.00023 0.00033 2.83103 R3 2.07057 -0.00000 0.00013 -0.00006 0.00006 2.07063 R4 2.84469 -0.00014 -0.00138 0.00033 -0.00105 2.84364 R5 2.70212 -0.00014 0.00044 -0.00064 -0.00021 2.70191 R6 2.47924 0.00011 -0.00010 0.00022 0.00012 2.47936 R7 2.56493 0.00006 -0.00008 0.00016 0.00008 2.56502 R8 2.03798 0.00000 0.00009 -0.00002 0.00007 2.03805 R9 2.72498 -0.00005 0.00017 -0.00023 -0.00006 2.72493 R10 2.04707 0.00001 0.00007 -0.00001 0.00006 2.04713 R11 2.52651 0.00002 -0.00013 0.00013 0.00001 2.52652 R12 2.04439 -0.00002 0.00008 -0.00009 -0.00001 2.04438 R13 2.04565 0.00001 0.00005 0.00001 0.00006 2.04571 R14 2.77558 0.00000 0.00045 -0.00026 0.00019 2.77577 R15 2.78888 -0.00009 0.00058 -0.00059 -0.00001 2.78887 R16 2.05696 -0.00001 0.00012 -0.00010 0.00002 2.05698 R17 2.06101 0.00000 0.00003 -0.00000 0.00003 2.06103 R18 2.04703 -0.00001 0.00006 -0.00005 0.00000 2.04703 R19 2.05999 0.00001 0.00010 -0.00003 0.00007 2.06007 R20 2.05500 -0.00001 -0.00003 0.00000 -0.00003 2.05497 R21 2.05029 0.00002 0.00005 0.00004 0.00009 2.05038 R22 2.34173 0.00030 0.00010 0.00033 0.00043 2.34216 R23 2.68915 -0.00007 0.00041 -0.00055 -0.00014 2.68902 R24 2.64616 0.00006 -0.00022 0.00025 0.00003 2.64619 R25 2.63682 0.00007 -0.00012 0.00023 0.00012 2.63693 R26 2.61755 0.00004 -0.00008 0.00013 0.00005 2.61760 R27 2.04364 -0.00004 0.00004 -0.00013 -0.00008 2.04356 R28 2.64092 -0.00000 -0.00002 -0.00000 -0.00003 2.64089 R29 2.04674 -0.00000 -0.00002 0.00001 -0.00001 2.04673 R30 2.62865 -0.00004 0.00000 -0.00007 -0.00007 2.62858 R31 2.04693 0.00001 -0.00003 0.00005 0.00002 2.04695 R32 2.62685 0.00005 -0.00014 0.00019 0.00004 2.62689 R33 2.04602 0.00000 -0.00003 0.00002 -0.00001 2.04601 R34 2.04635 -0.00002 0.00002 -0.00009 -0.00007 2.04628 A1 2.00951 0.00000 -0.00029 0.00009 -0.00020 2.00931 A2 1.91347 0.00001 0.00007 0.00006 0.00012 1.91359 A3 1.89269 -0.00003 0.00012 -0.00006 0.00006 1.89275 A4 1.87652 -0.00001 -0.00042 0.00006 -0.00036 1.87615 A5 1.86640 0.00003 -0.00035 0.00024 -0.00011 1.86629 A6 1.90273 0.00001 0.00094 -0.00041 0.00053 1.90327 A7 2.07438 0.00002 -0.00012 0.00016 0.00004 2.07442 A8 2.09087 0.00002 -0.00011 0.00024 0.00013 2.09100 A9 2.11786 -0.00004 0.00023 -0.00041 -0.00017 2.11769 A10 2.10329 -0.00000 0.00011 -0.00012 -0.00002 2.10327 A11 2.09654 0.00001 -0.00033 0.00023 -0.00011 2.09643 A12 2.08314 -0.00000 0.00023 -0.00011 0.00012 2.08326 A13 2.14888 0.00003 0.00004 0.00012 0.00016 2.14904 A14 2.06925 -0.00003 0.00029 -0.00036 -0.00007 2.06918 A15 2.06501 0.00000 -0.00033 0.00024 -0.00009 2.06492 A16 2.08996 -0.00004 -0.00006 -0.00014 -0.00020 2.08976 A17 2.07873 0.00002 -0.00018 0.00015 -0.00003 2.07869 A18 2.11450 0.00002 0.00024 -0.00001 0.00023 2.11473 A19 2.13728 -0.00000 0.00021 -0.00008 0.00014 2.13742 A20 2.01452 -0.00003 -0.00023 -0.00011 -0.00034 2.01418 A21 2.13118 0.00003 -0.00000 0.00020 0.00020 2.13138 A22 2.16855 0.00009 -0.00005 0.00043 0.00038 2.16893 A23 2.12012 -0.00001 0.00041 -0.00036 0.00006 2.12018 A24 1.99444 -0.00007 -0.00036 -0.00008 -0.00044 1.99400 A25 1.88429 -0.00004 0.00022 -0.00040 -0.00019 1.88410 A26 1.91129 -0.00002 -0.00001 -0.00019 -0.00020 1.91110 A27 1.94906 0.00003 -0.00002 0.00018 0.00016 1.94923 A28 1.90447 0.00003 -0.00008 0.00025 0.00017 1.90463 A29 1.90518 0.00003 0.00011 0.00025 0.00036 1.90554 A30 1.90897 -0.00002 -0.00021 -0.00008 -0.00030 1.90867 A31 1.92265 -0.00002 -0.00000 -0.00015 -0.00016 1.92249 A32 1.92644 0.00000 0.00016 -0.00007 0.00009 1.92653 A33 1.88773 -0.00002 -0.00002 -0.00014 -0.00017 1.88756 A34 1.92048 0.00001 0.00005 0.00008 0.00013 1.92060 A35 1.90657 0.00002 0.00003 0.00013 0.00016 1.90673 A36 1.89942 0.00001 -0.00022 0.00016 -0.00006 1.89936 A37 1.95131 -0.00015 0.00016 -0.00042 -0.00025 1.95106 A38 2.02809 0.00036 0.00001 0.00103 0.00104 2.02913 A39 2.17158 0.00009 -0.00021 0.00038 0.00017 2.17175 A40 2.00840 -0.00003 -0.00032 0.00007 -0.00024 2.00816 A41 2.10320 -0.00006 0.00052 -0.00045 0.00007 2.10328 A42 2.08111 0.00001 -0.00030 0.00021 -0.00010 2.08101 A43 2.09200 -0.00002 0.00034 -0.00031 0.00003 2.09203 A44 2.11007 0.00001 -0.00004 0.00011 0.00007 2.11014 A45 2.10076 0.00002 -0.00004 0.00007 0.00003 2.10079 A46 2.09025 0.00002 -0.00014 0.00026 0.00012 2.09037 A47 2.09217 -0.00004 0.00018 -0.00032 -0.00015 2.09203 A48 2.09882 0.00000 0.00017 -0.00009 0.00008 2.09890 A49 2.09061 -0.00000 -0.00005 0.00003 -0.00003 2.09058 A50 2.09376 -0.00000 -0.00011 0.00006 -0.00005 2.09371 A51 2.09025 0.00000 -0.00006 0.00003 -0.00003 2.09022 A52 2.09925 -0.00003 0.00016 -0.00028 -0.00012 2.09912 A53 2.09368 0.00003 -0.00010 0.00025 0.00015 2.09383 A54 2.09221 0.00003 -0.00029 0.00024 -0.00005 2.09216 A55 2.07593 -0.00004 0.00039 -0.00047 -0.00008 2.07586 A56 2.11505 0.00002 -0.00010 0.00023 0.00013 2.11517 D1 0.08636 0.00001 0.00162 -0.00053 0.00109 0.08745 D2 -3.06806 -0.00000 0.00142 -0.00078 0.00064 -3.06742 D3 2.20445 -0.00000 0.00092 -0.00035 0.00057 2.20502 D4 -0.94997 -0.00001 0.00072 -0.00060 0.00012 -0.94985 D5 -2.00306 -0.00001 0.00217 -0.00085 0.00131 -2.00175 D6 1.12570 -0.00002 0.00197 -0.00110 0.00087 1.12657 D7 -0.06175 -0.00000 -0.00149 0.00053 -0.00096 -0.06271 D8 3.10109 -0.00000 -0.00077 -0.00006 -0.00083 3.10026 D9 -2.19977 -0.00000 -0.00106 0.00035 -0.00071 -2.20048 D10 0.96307 -0.00000 -0.00034 -0.00024 -0.00058 0.96249 D11 2.04212 -0.00002 -0.00177 0.00068 -0.00109 2.04103 D12 -1.07822 -0.00002 -0.00105 0.00009 -0.00096 -1.07918 D13 -2.50607 0.00001 0.00446 0.00001 0.00447 -2.50161 D14 1.60026 0.00001 0.00495 -0.00021 0.00474 1.60500 D15 -0.42364 0.00001 0.00515 -0.00020 0.00495 -0.41869 D16 -0.05968 -0.00001 -0.00090 0.00031 -0.00058 -0.06026 D17 3.10455 -0.00000 -0.00087 0.00035 -0.00052 3.10403 D18 3.09495 0.00000 -0.00070 0.00057 -0.00013 3.09482 D19 -0.02401 0.00001 -0.00067 0.00060 -0.00006 -0.02407 D20 0.08307 -0.00000 -0.00045 0.00039 -0.00006 0.08301 D21 -3.07250 -0.00000 0.00016 -0.00000 0.00016 -3.07235 D22 -3.07168 -0.00001 -0.00065 0.00013 -0.00052 -3.07220 D23 0.05593 -0.00001 -0.00005 -0.00026 -0.00030 0.05563 D24 0.00158 0.00000 -0.00014 -0.00003 -0.00017 0.00141 D25 -3.12990 -0.00000 -0.00011 -0.00000 -0.00011 -3.13001 D26 3.12071 -0.00000 -0.00018 -0.00006 -0.00024 3.12047 D27 -0.01076 -0.00000 -0.00015 -0.00003 -0.00018 -0.01094 D28 0.02654 0.00000 0.00035 -0.00001 0.00035 0.02689 D29 -3.11312 0.00000 0.00035 0.00016 0.00051 -3.11261 D30 -3.12514 0.00000 0.00032 -0.00004 0.00028 -3.12486 D31 0.01838 0.00000 0.00032 0.00013 0.00045 0.01882 D32 0.00732 -0.00000 0.00054 -0.00027 0.00028 0.00760 D33 3.12626 -0.00000 -0.00023 0.00036 0.00013 3.12640 D34 -3.13624 -0.00000 0.00055 -0.00044 0.00011 -3.13612 D35 -0.01730 -0.00000 -0.00022 0.00019 -0.00003 -0.01733 D36 2.37779 0.00001 0.00018 -0.00022 -0.00004 2.37774 D37 -1.83381 0.00000 0.00020 -0.00026 -0.00006 -1.83387 D38 0.28330 -0.00001 -0.00008 -0.00038 -0.00046 0.28284 D39 -0.75073 0.00000 -0.00040 0.00015 -0.00025 -0.75098 D40 1.32086 0.00000 -0.00037 0.00010 -0.00027 1.32059 D41 -2.84521 -0.00002 -0.00065 -0.00001 -0.00067 -2.84588 D42 -1.24054 -0.00002 -0.00297 -0.00075 -0.00372 -1.24426 D43 0.88378 -0.00002 -0.00280 -0.00080 -0.00360 0.88018 D44 2.95997 -0.00002 -0.00299 -0.00073 -0.00372 2.95625 D45 1.88838 -0.00002 -0.00242 -0.00110 -0.00352 1.88486 D46 -2.27049 -0.00001 -0.00225 -0.00115 -0.00340 -2.27389 D47 -0.19430 -0.00002 -0.00244 -0.00108 -0.00352 -0.19782 D48 -3.10433 0.00005 0.00042 -0.00015 0.00027 -3.10406 D49 0.07115 -0.00003 -0.00216 -0.00074 -0.00290 0.06825 D50 -3.07386 -0.00002 -0.00238 -0.00017 -0.00255 -3.07641 D51 -3.14019 0.00001 -0.00045 0.00068 0.00024 -3.13995 D52 0.00495 0.00000 -0.00015 0.00025 0.00011 0.00506 D53 0.00500 0.00000 -0.00021 0.00008 -0.00013 0.00487 D54 -3.13305 -0.00001 0.00009 -0.00035 -0.00026 -3.13331 D55 3.13756 -0.00001 0.00048 -0.00049 -0.00001 3.13755 D56 -0.00221 -0.00000 0.00014 -0.00025 -0.00011 -0.00232 D57 -0.00731 0.00000 0.00027 0.00006 0.00033 -0.00698 D58 3.13611 0.00000 -0.00007 0.00030 0.00022 3.13633 D59 -0.00001 -0.00000 0.00004 -0.00016 -0.00013 -0.00014 D60 -3.13922 -0.00001 0.00024 -0.00041 -0.00017 -3.13939 D61 3.13800 0.00000 -0.00026 0.00027 0.00001 3.13801 D62 -0.00121 0.00000 -0.00006 0.00002 -0.00004 -0.00125 D63 -0.00268 0.00000 0.00008 0.00010 0.00018 -0.00250 D64 -3.14085 -0.00000 0.00018 -0.00017 0.00001 -3.14084 D65 3.13653 0.00001 -0.00012 0.00035 0.00023 3.13676 D66 -0.00164 0.00000 -0.00002 0.00008 0.00006 -0.00158 D67 0.00038 0.00000 -0.00002 0.00004 0.00002 0.00040 D68 -3.13888 -0.00000 0.00012 -0.00027 -0.00015 -3.13903 D69 3.13854 0.00000 -0.00012 0.00031 0.00019 3.13873 D70 -0.00071 0.00000 0.00002 -0.00000 0.00002 -0.00069 D71 0.00458 -0.00000 -0.00015 -0.00012 -0.00027 0.00430 D72 -3.13888 -0.00001 0.00020 -0.00036 -0.00016 -3.13905 D73 -3.13935 0.00000 -0.00029 0.00019 -0.00010 -3.13945 D74 0.00038 -0.00000 0.00006 -0.00005 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.008079 0.001800 NO RMS Displacement 0.002044 0.001200 NO Predicted change in Energy=-9.237899D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017351 -0.010048 -0.015829 2 6 0 -0.001887 0.014187 1.500782 3 6 0 1.241370 0.045372 2.206216 4 6 0 2.417867 -0.017275 1.532180 5 6 0 2.499005 -0.115363 0.095842 6 6 0 1.378210 -0.116895 -0.633079 7 1 0 1.394654 -0.174881 -1.713942 8 1 0 3.471494 -0.188603 -0.372428 9 1 0 3.340872 -0.002209 2.099070 10 1 0 1.251195 0.098001 3.283376 11 7 0 -1.148531 0.021390 2.138403 12 6 0 -2.459050 -0.093170 1.484946 13 1 0 -3.063863 -0.787433 2.065506 14 1 0 -2.946639 0.882355 1.473515 15 1 0 -2.369469 -0.461737 0.470280 16 6 0 -1.211986 0.131865 3.608702 17 1 0 -0.865242 -0.792950 4.070106 18 1 0 -0.608428 0.968756 3.952021 19 1 0 -2.245173 0.306568 3.890228 20 1 0 -0.576138 -0.856857 -0.378201 21 7 0 -0.593411 1.269367 -0.520262 22 7 0 -1.262565 1.086069 -1.547294 23 6 0 -1.845789 2.243977 -2.133748 24 6 0 -1.645038 3.551184 -1.673570 25 6 0 -2.269094 4.601475 -2.326370 26 6 0 -3.089356 4.358934 -3.431515 27 6 0 -3.284208 3.059528 -3.888041 28 6 0 -2.659847 1.999734 -3.240458 29 1 0 -2.793484 0.979426 -3.577605 30 1 0 -3.917761 2.871605 -4.745677 31 1 0 -3.572175 5.187419 -3.935324 32 1 0 -2.118240 5.616207 -1.979049 33 1 0 -1.005908 3.729249 -0.819615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516926 0.000000 3 C 2.537475 1.429790 0.000000 4 C 2.856372 2.420163 1.357348 0.000000 5 C 2.486396 2.871428 2.461942 1.441968 0.000000 6 C 1.498116 2.544644 2.847218 2.403988 1.336977 7 H 2.192652 3.510061 3.929332 3.407215 2.120955 8 H 3.477089 3.951508 3.417250 2.183349 1.081839 9 H 3.939371 3.395917 2.102772 1.083295 2.175883 10 H 3.524031 2.180569 1.078489 2.107392 3.429712 11 N 2.449691 1.312023 2.390983 3.617761 4.182735 12 C 2.896859 2.459558 3.772603 4.877736 5.149020 13 H 3.798705 3.215152 4.387300 5.561200 5.939423 14 H 3.435078 3.070182 4.333222 5.439733 5.705125 15 H 2.477344 2.625620 4.038415 4.923796 4.895122 16 C 3.829965 2.433416 2.827261 4.184498 5.115932 17 H 4.252854 2.828123 2.935078 4.221557 5.250910 18 H 4.134427 2.699568 2.705961 3.998294 5.069672 19 H 4.525101 3.290481 3.880735 5.235380 6.089549 20 H 1.095732 2.149200 3.285813 3.649456 3.198599 21 N 1.504788 2.451529 3.506889 3.864681 3.443849 22 N 2.277069 3.468286 4.630505 4.924034 4.277001 23 C 3.610749 4.645616 5.761919 6.060616 5.423541 24 C 4.265445 5.028599 5.972840 6.286329 5.809258 25 C 5.642037 6.389878 7.322962 7.628163 7.130950 26 C 6.356614 7.262014 8.315408 8.609238 7.980686 27 C 5.942779 7.006222 8.167372 8.447436 7.706932 28 C 4.648102 5.786753 6.978918 7.254625 6.497560 29 H 4.643932 5.874922 7.113726 7.366240 6.534769 30 H 6.794152 7.906779 9.106759 9.375356 8.575381 31 H 7.433761 8.310267 9.345019 9.636547 9.012714 32 H 6.330066 6.926096 7.735479 8.039970 7.646896 33 H 3.959227 4.493772 5.270376 5.593713 5.282378 6 7 8 9 10 6 C 0.000000 7 H 1.082543 0.000000 8 H 2.110667 2.472471 0.000000 9 H 3.365981 4.284465 2.481956 0.000000 10 H 3.924402 5.006819 4.286814 2.404032 0.000000 11 N 3.752953 4.620268 5.262414 4.489636 2.659984 12 C 4.383053 5.009051 6.215327 5.833053 4.127567 13 H 5.240610 5.876889 7.000929 6.452777 4.570221 14 H 4.913304 5.488575 6.763644 6.380169 4.638169 15 H 3.921915 4.361391 5.907758 5.955847 4.619093 16 C 4.976314 5.934577 6.155248 4.798487 2.484803 17 H 5.254529 6.240541 6.237677 4.711862 2.427353 18 H 5.113561 6.117465 6.056905 4.469135 2.159513 19 H 5.811069 6.699765 7.148126 5.874307 3.554765 20 H 2.105228 2.476554 4.102429 4.712777 4.202148 21 N 2.412828 2.731872 4.320993 4.894525 4.386607 22 N 3.042467 2.945943 5.041469 5.972599 5.534495 23 C 4.268477 4.065413 6.106816 7.061413 6.598618 24 C 4.865948 4.808837 6.469767 7.191572 6.699548 25 C 6.199442 6.050760 7.727684 8.500008 8.008930 26 C 6.915449 6.603929 8.548851 9.537020 9.060115 27 C 6.513262 6.089323 8.279456 9.439884 8.987199 28 C 5.252090 4.847492 7.113913 8.278101 7.840488 29 H 5.222565 4.727173 7.133540 8.415376 8.013076 30 H 7.341111 6.833319 9.115441 10.382539 9.943675 31 H 7.971630 7.639253 9.550346 10.542123 10.063632 32 H 6.848741 6.778452 8.217188 8.831735 8.336474 33 H 4.528978 4.669556 5.966294 6.429385 5.925792 11 12 13 14 15 11 N 0.000000 12 C 1.468874 0.000000 13 H 2.080386 1.088508 0.000000 14 H 2.101554 1.090653 1.775496 0.000000 15 H 2.122908 1.083242 1.770030 1.773749 0.000000 16 C 1.475808 2.473085 2.579925 2.851540 3.397326 17 H 2.115391 3.116564 2.975296 3.725741 3.915501 18 H 2.116228 3.261740 3.559817 3.408473 4.155730 19 H 2.086346 2.447635 2.279628 2.581490 3.507390 20 H 2.726215 2.756790 3.487878 3.474619 2.022888 21 N 2.988997 3.059081 4.125501 3.108473 2.670632 22 N 3.838087 3.466505 4.450506 3.464519 2.773363 23 C 4.865937 4.351240 5.320422 4.009767 3.791582 24 C 5.218918 4.890823 5.900622 4.326771 4.606997 25 C 6.493616 6.049951 6.997183 5.360042 5.785105 26 C 7.321549 6.662590 7.530138 6.013841 6.243485 27 C 7.078802 6.284058 7.091712 5.796578 5.677237 28 C 5.927063 5.172041 6.007061 4.853074 4.462369 29 H 6.024654 5.185724 5.919425 5.054373 4.317651 30 H 7.948769 7.052545 7.778812 6.601405 6.380798 31 H 8.333791 7.648725 8.483348 6.941211 7.264214 32 H 7.013967 6.686733 7.632774 5.917415 6.557723 33 H 4.745360 4.693987 5.741038 4.138803 4.592112 16 17 18 19 20 16 C 0.000000 17 H 1.090142 0.000000 18 H 1.087445 1.784238 0.000000 19 H 1.085013 1.773557 1.766704 0.000000 20 H 4.156594 4.458150 4.699439 4.728501 0.000000 21 N 4.327226 5.039695 4.482400 4.807049 2.131034 22 N 5.243792 5.936646 5.539325 5.580303 2.369160 23 C 6.151297 6.976547 6.339861 6.340454 3.782741 24 C 6.307271 7.243576 6.276207 6.468658 4.717134 25 C 7.504663 8.484429 7.441281 7.555984 6.037786 26 C 8.423614 9.368186 8.494993 8.410840 6.545492 27 C 8.310624 9.166520 8.543869 8.316241 5.915293 28 C 7.245428 8.028950 7.550033 7.340671 4.549117 29 H 7.406923 8.083744 7.840271 7.518106 4.304038 30 H 9.199078 10.023217 9.498551 9.162741 6.643998 31 H 9.383040 10.352739 9.422904 9.317881 7.626443 32 H 7.881768 8.901661 7.684785 7.915604 6.844074 33 H 5.709083 6.661790 5.526918 5.952575 4.627301 21 22 23 24 25 21 N 0.000000 22 N 1.239419 0.000000 23 C 2.263108 1.422966 0.000000 24 C 2.764549 2.497803 1.400305 0.000000 25 C 4.144019 3.738736 2.402933 1.385174 0.000000 26 C 4.924486 4.195128 2.775553 2.414308 1.397498 27 C 4.667655 3.668880 2.410750 2.798657 2.418031 28 C 3.493288 2.377811 1.395404 2.427338 2.785194 29 H 3.777795 2.545044 2.140546 3.399737 3.867792 30 H 5.610045 4.524142 3.392515 3.881358 3.400530 31 H 5.990561 5.278073 3.858747 3.392145 2.151762 32 H 4.831996 4.630415 3.386753 2.140458 1.083083 33 H 2.512128 2.753505 2.153690 1.081404 2.150983 26 27 28 29 30 26 C 0.000000 27 C 1.390985 0.000000 28 C 2.405578 1.390091 0.000000 29 H 3.395579 2.159631 1.082846 0.000000 30 H 2.150681 1.082703 2.146670 2.491733 0.000000 31 H 1.083201 2.147808 3.387701 4.294360 2.477721 32 H 2.152547 3.397107 3.868252 4.950866 4.292476 33 H 3.399894 3.880002 3.404001 4.285261 4.962702 31 32 33 31 H 0.000000 32 H 2.474833 0.000000 33 H 4.291809 2.478342 0.000000 Stoichiometry C14H16N3(1+) Framework group C1[X(C14H16N3)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272288 -0.583713 -0.695660 2 6 0 -2.334640 0.285131 -0.049453 3 6 0 -3.409207 -0.345616 0.651806 4 6 0 -3.514808 -1.698596 0.678022 5 6 0 -2.577164 -2.575170 0.020972 6 6 0 -1.528269 -2.058207 -0.627160 7 1 0 -0.793462 -2.680597 -1.121718 8 1 0 -2.739062 -3.644067 0.061277 9 1 0 -4.347604 -2.142787 1.209692 10 1 0 -4.156525 0.252853 1.148284 11 7 0 -2.245726 1.591709 -0.129144 12 6 0 -1.219632 2.305398 -0.900746 13 1 0 -1.707760 3.116075 -1.438689 14 1 0 -0.477704 2.724147 -0.219779 15 1 0 -0.727016 1.652729 -1.611215 16 6 0 -3.209586 2.473031 0.558064 17 1 0 -4.180488 2.424779 0.064678 18 1 0 -3.307523 2.185866 1.602325 19 1 0 -2.833194 3.489447 0.508282 20 1 0 -1.170604 -0.315806 -1.753259 21 7 0 0.037023 -0.333346 0.002485 22 7 0 0.992067 -0.361456 -0.786983 23 6 0 2.284266 -0.182699 -0.218564 24 6 0 2.535689 -0.060520 1.153556 25 6 0 3.838995 0.112277 1.589721 26 6 0 4.890558 0.163863 0.670724 27 6 0 4.637770 0.039035 -0.691391 28 6 0 3.333141 -0.137160 -1.137769 29 1 0 3.110276 -0.239202 -2.192507 30 1 0 5.452562 0.076592 -1.403394 31 1 0 5.906215 0.298613 1.022303 32 1 0 4.043588 0.205675 2.649196 33 1 0 1.715806 -0.104980 1.857296 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8907973 0.2486795 0.2198247 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 589 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 842 primitive gaussians, 589 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1122.2307227238 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 1.22D-06 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/556585/Gau-30234.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000488 -0.000037 0.000122 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. Inv3: Mode=1 IEnd= 18036912. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 700. Iteration 1 A*A^-1 deviation from orthogonality is 3.96D-15 for 2435 2405. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 410. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1237 692. Error on total polarization charges = 0.01585 SCF Done: E(RB3LYP) = -707.339222167 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012282 -0.000040445 0.000015247 2 6 0.000095493 0.000019538 -0.000000834 3 6 -0.000080123 -0.000003204 0.000003587 4 6 0.000031747 -0.000006576 -0.000034881 5 6 -0.000000591 -0.000007219 0.000037533 6 6 -0.000003738 0.000013180 -0.000031403 7 1 -0.000007471 -0.000006131 0.000008246 8 1 -0.000020379 -0.000011614 -0.000005194 9 1 -0.000019367 -0.000000580 0.000010470 10 1 0.000035390 -0.000014223 -0.000034308 11 7 -0.000068212 0.000031165 0.000052616 12 6 0.000017272 -0.000044022 0.000016579 13 1 0.000021946 0.000018438 -0.000006606 14 1 0.000009785 0.000005513 0.000008672 15 1 0.000009857 0.000009135 0.000003556 16 6 -0.000006988 0.000017032 -0.000057062 17 1 -0.000012679 0.000005545 -0.000007571 18 1 -0.000010761 -0.000020627 0.000001029 19 1 0.000008559 0.000015577 -0.000000594 20 1 -0.000010519 0.000021072 0.000011546 21 7 0.000023059 0.000032139 0.000056364 22 7 -0.000131296 0.000061704 -0.000103662 23 6 0.000155572 -0.000217468 0.000122055 24 6 -0.000027230 0.000067393 -0.000029486 25 6 0.000024249 0.000003621 0.000018913 26 6 -0.000010230 0.000010850 -0.000015654 27 6 -0.000000134 -0.000007744 -0.000004305 28 6 -0.000029580 0.000044956 -0.000041545 29 1 0.000007550 -0.000005206 0.000022779 30 1 -0.000005927 0.000011908 -0.000004348 31 1 0.000001587 0.000005493 -0.000000805 32 1 -0.000006460 0.000007827 -0.000008109 33 1 -0.000002662 -0.000017027 -0.000002822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217468 RMS 0.000042733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143873 RMS 0.000024377 Search for a local minimum. Step number 6 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.49D-06 DEPred=-9.24D-07 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 6.1100D-01 3.9777D-02 Trust test= 1.61D+00 RLast= 1.33D-02 DXMaxT set to 3.63D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00218 0.00428 0.00767 0.00843 0.01333 Eigenvalues --- 0.01355 0.01474 0.01716 0.01824 0.01998 Eigenvalues --- 0.02009 0.02098 0.02155 0.02157 0.02178 Eigenvalues --- 0.02188 0.02205 0.02215 0.02227 0.02235 Eigenvalues --- 0.02245 0.02430 0.02845 0.05173 0.05212 Eigenvalues --- 0.06672 0.07226 0.07323 0.07629 0.07689 Eigenvalues --- 0.08398 0.15390 0.15654 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16056 0.16187 Eigenvalues --- 0.16604 0.17625 0.21043 0.21594 0.22005 Eigenvalues --- 0.22033 0.22433 0.23200 0.24741 0.24994 Eigenvalues --- 0.25100 0.25260 0.26287 0.29436 0.30856 Eigenvalues --- 0.32241 0.34136 0.34678 0.34690 0.34850 Eigenvalues --- 0.34941 0.35190 0.35304 0.35389 0.35511 Eigenvalues --- 0.35618 0.35644 0.35646 0.35654 0.35699 Eigenvalues --- 0.35741 0.35800 0.36144 0.37396 0.37540 Eigenvalues --- 0.39263 0.40932 0.41956 0.42709 0.45799 Eigenvalues --- 0.46154 0.47106 0.48392 0.49482 0.51674 Eigenvalues --- 0.55578 0.63352 0.84243 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.06530178D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54850 -0.41957 -0.17391 -0.00447 0.05427 RFO-DIIS coefs: -0.00482 Iteration 1 RMS(Cart)= 0.00122122 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86658 -0.00004 0.00003 -0.00005 -0.00003 2.86655 R2 2.83103 -0.00001 0.00012 -0.00005 0.00007 2.83110 R3 2.07063 -0.00002 0.00009 -0.00010 -0.00000 2.07063 R4 2.84364 -0.00000 -0.00037 -0.00000 -0.00037 2.84327 R5 2.70191 -0.00005 -0.00031 0.00015 -0.00015 2.70176 R6 2.47936 0.00003 0.00023 -0.00010 0.00012 2.47949 R7 2.56502 0.00001 0.00021 -0.00015 0.00006 2.56508 R8 2.03805 -0.00003 0.00010 -0.00016 -0.00006 2.03799 R9 2.72493 -0.00002 -0.00017 0.00010 -0.00007 2.72485 R10 2.04713 -0.00001 0.00008 -0.00008 0.00000 2.04713 R11 2.52652 0.00000 0.00010 -0.00010 0.00000 2.52652 R12 2.04438 -0.00001 0.00000 -0.00004 -0.00003 2.04435 R13 2.04571 -0.00001 0.00007 -0.00007 0.00000 2.04571 R14 2.77577 -0.00006 0.00017 -0.00022 -0.00005 2.77572 R15 2.78887 -0.00007 0.00000 -0.00013 -0.00012 2.78875 R16 2.05698 -0.00003 0.00006 -0.00011 -0.00005 2.05694 R17 2.06103 -0.00000 0.00004 -0.00003 0.00000 2.06104 R18 2.04703 -0.00000 0.00006 -0.00006 -0.00000 2.04703 R19 2.06007 -0.00001 0.00010 -0.00009 0.00001 2.06008 R20 2.05497 -0.00002 0.00003 -0.00011 -0.00008 2.05489 R21 2.05038 -0.00001 0.00010 -0.00008 0.00002 2.05040 R22 2.34216 0.00006 0.00037 -0.00016 0.00021 2.34238 R23 2.68902 -0.00014 -0.00054 0.00012 -0.00041 2.68860 R24 2.64619 0.00005 0.00005 0.00007 0.00012 2.64631 R25 2.63693 0.00004 0.00012 0.00000 0.00012 2.63705 R26 2.61760 0.00001 -0.00004 0.00004 -0.00000 2.61760 R27 2.04356 -0.00001 -0.00002 -0.00001 -0.00003 2.04353 R28 2.64089 0.00001 -0.00001 0.00002 0.00002 2.64090 R29 2.04673 0.00000 -0.00001 0.00002 0.00000 2.04673 R30 2.62858 0.00000 -0.00004 0.00003 -0.00001 2.62857 R31 2.04695 0.00000 0.00002 -0.00000 0.00001 2.04697 R32 2.62689 0.00002 -0.00004 0.00005 0.00002 2.62691 R33 2.04601 0.00001 -0.00002 0.00003 0.00001 2.04602 R34 2.04628 -0.00000 -0.00006 0.00004 -0.00002 2.04626 A1 2.00931 0.00001 -0.00016 0.00017 0.00001 2.00931 A2 1.91359 -0.00000 0.00015 -0.00013 0.00002 1.91361 A3 1.89275 -0.00001 0.00015 -0.00015 -0.00000 1.89275 A4 1.87615 0.00001 -0.00029 0.00026 -0.00004 1.87612 A5 1.86629 0.00001 0.00002 -0.00010 -0.00008 1.86621 A6 1.90327 -0.00001 0.00015 -0.00005 0.00010 1.90337 A7 2.07442 0.00001 0.00008 -0.00007 0.00001 2.07443 A8 2.09100 -0.00010 0.00004 -0.00036 -0.00032 2.09068 A9 2.11769 0.00009 -0.00013 0.00044 0.00031 2.11800 A10 2.10327 -0.00001 -0.00006 0.00003 -0.00002 2.10325 A11 2.09643 0.00004 -0.00003 0.00022 0.00020 2.09663 A12 2.08326 -0.00003 0.00008 -0.00026 -0.00018 2.08308 A13 2.14904 -0.00000 0.00016 -0.00010 0.00006 2.14910 A14 2.06918 -0.00002 -0.00010 -0.00004 -0.00013 2.06904 A15 2.06492 0.00002 -0.00007 0.00014 0.00007 2.06499 A16 2.08976 0.00000 -0.00025 0.00020 -0.00005 2.08971 A17 2.07869 0.00001 0.00002 0.00002 0.00004 2.07874 A18 2.11473 -0.00001 0.00023 -0.00022 0.00001 2.11474 A19 2.13742 -0.00002 0.00017 -0.00019 -0.00002 2.13740 A20 2.01418 0.00001 -0.00032 0.00023 -0.00009 2.01408 A21 2.13138 0.00001 0.00015 -0.00003 0.00012 2.13150 A22 2.16893 -0.00007 0.00019 -0.00032 -0.00013 2.16881 A23 2.12018 0.00008 0.00000 0.00035 0.00036 2.12053 A24 1.99400 -0.00001 -0.00019 -0.00004 -0.00024 1.99377 A25 1.88410 -0.00001 -0.00008 0.00002 -0.00006 1.88405 A26 1.91110 -0.00001 -0.00007 -0.00005 -0.00011 1.91098 A27 1.94923 -0.00001 0.00005 -0.00007 -0.00001 1.94921 A28 1.90463 0.00001 0.00016 -0.00007 0.00009 1.90473 A29 1.90554 0.00001 0.00030 -0.00012 0.00018 1.90572 A30 1.90867 0.00001 -0.00035 0.00027 -0.00008 1.90859 A31 1.92249 -0.00001 0.00002 -0.00008 -0.00006 1.92243 A32 1.92653 0.00002 0.00010 0.00008 0.00018 1.92671 A33 1.88756 -0.00000 -0.00008 0.00004 -0.00004 1.88752 A34 1.92060 0.00000 0.00003 0.00001 0.00004 1.92064 A35 1.90673 0.00000 0.00004 -0.00003 0.00001 1.90675 A36 1.89936 -0.00001 -0.00012 -0.00001 -0.00013 1.89923 A37 1.95106 -0.00001 -0.00002 -0.00013 -0.00015 1.95091 A38 2.02913 -0.00005 0.00032 -0.00023 0.00009 2.02922 A39 2.17175 0.00004 -0.00003 0.00020 0.00017 2.17192 A40 2.00816 0.00002 -0.00018 0.00015 -0.00002 2.00813 A41 2.10328 -0.00006 0.00021 -0.00036 -0.00015 2.10313 A42 2.08101 0.00003 -0.00015 0.00023 0.00007 2.08108 A43 2.09203 -0.00003 0.00006 -0.00018 -0.00012 2.09191 A44 2.11014 -0.00000 0.00009 -0.00005 0.00005 2.11018 A45 2.10079 0.00000 -0.00002 0.00002 -0.00001 2.10078 A46 2.09037 0.00001 0.00013 -0.00002 0.00011 2.09048 A47 2.09203 -0.00001 -0.00010 -0.00000 -0.00010 2.09192 A48 2.09890 -0.00001 0.00015 -0.00014 0.00002 2.09891 A49 2.09058 0.00000 -0.00008 0.00006 -0.00002 2.09056 A50 2.09371 0.00001 -0.00008 0.00008 -0.00000 2.09370 A51 2.09022 0.00000 -0.00003 0.00002 -0.00001 2.09021 A52 2.09912 -0.00001 -0.00008 -0.00001 -0.00009 2.09903 A53 2.09383 0.00001 0.00011 -0.00001 0.00010 2.09394 A54 2.09216 0.00003 -0.00016 0.00023 0.00008 2.09223 A55 2.07586 -0.00004 -0.00002 -0.00018 -0.00020 2.07566 A56 2.11517 0.00001 0.00017 -0.00005 0.00012 2.11529 D1 0.08745 -0.00001 0.00072 -0.00053 0.00019 0.08764 D2 -3.06742 0.00000 0.00068 -0.00020 0.00048 -3.06694 D3 2.20502 0.00001 0.00033 -0.00017 0.00016 2.20518 D4 -0.94985 0.00001 0.00029 0.00016 0.00045 -0.94940 D5 -2.00175 -0.00001 0.00069 -0.00040 0.00029 -2.00146 D6 1.12657 -0.00001 0.00065 -0.00007 0.00058 1.12715 D7 -0.06271 0.00001 -0.00080 0.00064 -0.00016 -0.06287 D8 3.10026 0.00000 -0.00057 0.00033 -0.00025 3.10001 D9 -2.20048 0.00000 -0.00065 0.00049 -0.00016 -2.20064 D10 0.96249 -0.00000 -0.00043 0.00018 -0.00025 0.96224 D11 2.04103 0.00000 -0.00069 0.00048 -0.00021 2.04082 D12 -1.07918 -0.00000 -0.00047 0.00016 -0.00030 -1.07949 D13 -2.50161 0.00001 0.00037 -0.00015 0.00022 -2.50139 D14 1.60500 -0.00000 0.00047 -0.00021 0.00026 1.60526 D15 -0.41869 -0.00001 0.00073 -0.00043 0.00030 -0.41839 D16 -0.06026 0.00000 -0.00023 0.00018 -0.00005 -0.06031 D17 3.10403 0.00001 -0.00021 0.00044 0.00022 3.10425 D18 3.09482 -0.00000 -0.00019 -0.00015 -0.00034 3.09448 D19 -0.02407 0.00000 -0.00017 0.00011 -0.00006 -0.02414 D20 0.08301 0.00001 -0.00007 0.00059 0.00052 0.08353 D21 -3.07235 0.00000 0.00006 -0.00010 -0.00004 -3.07239 D22 -3.07220 0.00001 -0.00011 0.00092 0.00081 -3.07139 D23 0.05563 0.00001 0.00002 0.00023 0.00025 0.05588 D24 0.00141 -0.00000 -0.00029 0.00014 -0.00014 0.00127 D25 -3.13001 -0.00000 -0.00015 0.00011 -0.00004 -3.13004 D26 3.12047 -0.00000 -0.00030 -0.00011 -0.00041 3.12006 D27 -0.01094 -0.00000 -0.00016 -0.00014 -0.00030 -0.01125 D28 0.02689 0.00000 0.00023 -0.00005 0.00018 0.02707 D29 -3.11261 0.00000 0.00033 -0.00005 0.00028 -3.11234 D30 -3.12486 -0.00000 0.00009 -0.00002 0.00007 -3.12478 D31 0.01882 0.00000 0.00019 -0.00002 0.00017 0.01900 D32 0.00760 -0.00000 0.00035 -0.00037 -0.00002 0.00758 D33 3.12640 0.00000 0.00011 -0.00003 0.00008 3.12647 D34 -3.13612 -0.00001 0.00025 -0.00037 -0.00012 -3.13624 D35 -0.01733 -0.00000 0.00001 -0.00003 -0.00003 -0.01735 D36 2.37774 -0.00001 -0.00017 -0.00059 -0.00076 2.37699 D37 -1.83387 -0.00001 -0.00006 -0.00068 -0.00074 -1.83461 D38 0.28284 -0.00001 -0.00051 -0.00042 -0.00093 0.28190 D39 -0.75098 -0.00000 -0.00029 0.00005 -0.00024 -0.75121 D40 1.32059 0.00000 -0.00018 -0.00004 -0.00022 1.32037 D41 -2.84588 -0.00000 -0.00064 0.00022 -0.00041 -2.84630 D42 -1.24426 -0.00001 -0.00218 -0.00005 -0.00222 -1.24648 D43 0.88018 -0.00000 -0.00206 -0.00004 -0.00210 0.87808 D44 2.95625 -0.00000 -0.00219 0.00001 -0.00217 2.95407 D45 1.88486 -0.00001 -0.00206 -0.00067 -0.00273 1.88213 D46 -2.27389 -0.00001 -0.00194 -0.00067 -0.00261 -2.27650 D47 -0.19782 -0.00001 -0.00207 -0.00061 -0.00268 -0.20050 D48 -3.10406 0.00003 -0.00057 0.00074 0.00017 -3.10389 D49 0.06825 -0.00002 -0.00172 -0.00040 -0.00212 0.06613 D50 -3.07641 -0.00001 -0.00157 -0.00036 -0.00193 -3.07833 D51 -3.13995 0.00000 0.00004 0.00009 0.00013 -3.13981 D52 0.00506 -0.00000 0.00015 -0.00018 -0.00002 0.00504 D53 0.00487 -0.00000 -0.00012 0.00004 -0.00007 0.00480 D54 -3.13331 -0.00001 -0.00000 -0.00022 -0.00023 -3.13353 D55 3.13755 -0.00000 0.00008 -0.00007 0.00001 3.13756 D56 -0.00232 -0.00000 -0.00010 0.00011 0.00001 -0.00232 D57 -0.00698 0.00000 0.00022 -0.00003 0.00019 -0.00679 D58 3.13633 0.00000 0.00004 0.00015 0.00019 3.13652 D59 -0.00014 -0.00000 -0.00004 -0.00003 -0.00007 -0.00020 D60 -3.13939 -0.00000 -0.00000 -0.00017 -0.00017 -3.13957 D61 3.13801 0.00000 -0.00016 0.00024 0.00009 3.13809 D62 -0.00125 0.00000 -0.00012 0.00010 -0.00002 -0.00127 D63 -0.00250 0.00000 0.00010 -0.00001 0.00008 -0.00241 D64 -3.14084 -0.00000 0.00003 -0.00005 -0.00002 -3.14085 D65 3.13676 0.00000 0.00006 0.00013 0.00019 3.13695 D66 -0.00158 0.00000 -0.00001 0.00010 0.00009 -0.00149 D67 0.00040 0.00000 0.00001 0.00003 0.00004 0.00043 D68 -3.13903 -0.00000 -0.00004 -0.00003 -0.00008 -3.13910 D69 3.13873 0.00000 0.00008 0.00006 0.00014 3.13887 D70 -0.00069 0.00000 0.00003 -0.00000 0.00003 -0.00067 D71 0.00430 -0.00000 -0.00017 -0.00001 -0.00018 0.00413 D72 -3.13905 -0.00000 0.00002 -0.00019 -0.00017 -3.13922 D73 -3.13945 0.00000 -0.00012 0.00005 -0.00006 -3.13951 D74 0.00038 -0.00000 0.00007 -0.00013 -0.00006 0.00032 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.005042 0.001800 NO RMS Displacement 0.001221 0.001200 NO Predicted change in Energy=-2.529409D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017015 -0.009834 -0.015611 2 6 0 -0.001616 0.014631 1.500988 3 6 0 1.241849 0.045698 2.205898 4 6 0 2.418086 -0.017320 1.531376 5 6 0 2.498702 -0.115870 0.095078 6 6 0 1.377621 -0.117275 -0.633405 7 1 0 1.393496 -0.175661 -1.714257 8 1 0 3.470969 -0.189647 -0.373527 9 1 0 3.341251 -0.002289 2.098008 10 1 0 1.252313 0.098276 3.283021 11 7 0 -1.148265 0.021801 2.138736 12 6 0 -2.458693 -0.093646 1.485307 13 1 0 -3.062937 -0.788376 2.065853 14 1 0 -2.946876 0.881585 1.473999 15 1 0 -2.368839 -0.461908 0.470557 16 6 0 -1.212129 0.132418 3.608940 17 1 0 -0.867509 -0.793150 4.070443 18 1 0 -0.607144 0.968053 3.952674 19 1 0 -2.245101 0.309236 3.889973 20 1 0 -0.576900 -0.856488 -0.377643 21 7 0 -0.593266 1.269630 -0.519923 22 7 0 -1.263136 1.086262 -1.546612 23 6 0 -1.845940 2.244010 -2.133272 24 6 0 -1.646301 3.551260 -1.672543 25 6 0 -2.270091 4.601477 -2.325713 26 6 0 -3.088981 4.358909 -3.431880 27 6 0 -3.282803 3.059565 -3.888998 28 6 0 -2.658809 1.999828 -3.240950 29 1 0 -2.791704 0.979515 -3.578334 30 1 0 -3.915368 2.871729 -4.747388 31 1 0 -3.571614 5.187347 -3.935957 32 1 0 -2.120249 5.616198 -1.977915 33 1 0 -1.008294 3.729281 -0.817760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516912 0.000000 3 C 2.537402 1.429710 0.000000 4 C 2.856286 2.420104 1.357381 0.000000 5 C 2.486417 2.871446 2.461980 1.441930 0.000000 6 C 1.498153 2.544667 2.847216 2.403921 1.336979 7 H 2.192623 3.510036 3.929327 3.407197 2.121025 8 H 3.477102 3.951504 3.417279 2.183327 1.081821 9 H 3.939288 3.395803 2.102720 1.083296 2.175894 10 H 3.524007 2.180590 1.078456 2.107284 3.429624 11 N 2.449508 1.312088 2.391177 3.617910 4.182804 12 C 2.896361 2.459511 3.772622 4.877594 5.148688 13 H 3.797990 3.214900 4.387081 5.560738 5.938691 14 H 3.434853 3.070325 4.333567 5.440050 5.705318 15 H 2.476496 2.625381 4.038087 4.923175 4.894250 16 C 3.829936 2.433655 2.828084 4.185350 5.116556 17 H 4.253447 2.829201 2.937616 4.224205 5.252962 18 H 4.134384 2.699341 2.705687 3.998207 5.069735 19 H 4.524662 3.290481 3.881286 5.235927 6.089795 20 H 1.095730 2.149199 3.285799 3.649452 3.198641 21 N 1.504593 2.451358 3.506531 3.864235 3.443559 22 N 2.276879 3.468097 4.630233 4.923749 4.276879 23 C 3.610388 4.645375 5.761546 6.060130 5.423144 24 C 4.265376 5.028324 5.972661 6.286422 5.809766 25 C 5.641951 6.389741 7.322865 7.628200 7.131268 26 C 6.356415 7.262077 8.315312 8.608895 7.980306 27 C 5.942485 7.006409 8.167229 8.446764 7.705975 28 C 4.647751 5.786853 6.978676 7.253885 6.496552 29 H 4.643351 5.874956 7.113291 7.365103 6.533163 30 H 6.793876 7.907128 9.106675 9.374547 8.574119 31 H 7.433577 8.310371 9.344965 9.636224 9.012330 32 H 6.330148 6.925961 7.735533 8.040407 7.647785 33 H 3.959253 4.493175 5.270146 5.594242 5.283700 6 7 8 9 10 6 C 0.000000 7 H 1.082543 0.000000 8 H 2.110658 2.472579 0.000000 9 H 3.365959 4.284526 2.482018 0.000000 10 H 3.924355 5.006771 4.286686 2.403753 0.000000 11 N 3.752893 4.620075 5.262461 4.489765 2.660453 12 C 4.382557 5.008322 6.214931 5.832932 4.127975 13 H 5.239746 5.875751 7.000070 6.452332 4.570453 14 H 4.913263 5.488313 6.763847 6.380530 4.638892 15 H 3.920902 4.360105 5.906773 5.955248 4.619146 16 C 4.976611 5.934697 6.155906 4.799410 2.486135 17 H 5.255817 6.241490 6.239830 4.714830 2.430704 18 H 5.113644 6.117577 6.057004 4.468912 2.159289 19 H 5.810937 6.699396 7.148411 5.874991 3.555953 20 H 2.105233 2.476393 4.102431 4.712792 4.202149 21 N 2.412629 2.731761 4.320755 4.894053 4.386412 22 N 3.042376 2.945887 5.041411 5.972318 5.534343 23 C 4.268092 4.065012 6.106464 7.060916 6.598452 24 C 4.866422 4.809579 6.470570 7.191692 6.699453 25 C 6.199704 6.051181 7.728239 8.500066 8.008998 26 C 6.915072 6.603420 8.548440 9.536644 9.060337 27 C 6.512354 6.088018 8.278246 9.439135 8.987456 28 C 5.251113 4.846104 7.112672 8.277298 7.840598 29 H 5.220999 4.724947 7.131536 8.414151 8.013043 30 H 7.339941 6.831582 9.113762 10.381615 9.944065 31 H 7.971248 7.638726 9.549919 10.541763 10.063924 32 H 6.849490 6.779495 8.218493 8.832243 8.336611 33 H 4.530185 4.671282 5.968177 6.429997 5.925449 11 12 13 14 15 11 N 0.000000 12 C 1.468850 0.000000 13 H 2.080305 1.088483 0.000000 14 H 2.101454 1.090654 1.775537 0.000000 15 H 2.122875 1.083239 1.770120 1.773696 0.000000 16 C 1.475743 2.472821 2.579626 2.851065 3.397153 17 H 2.115292 3.115141 2.972929 3.724248 3.914447 18 H 2.116265 3.262413 3.560345 3.409641 4.156140 19 H 2.086265 2.447521 2.280575 2.580117 3.507475 20 H 2.725805 2.755658 3.486502 3.473653 2.021431 21 N 2.988907 3.059295 4.125640 3.108985 2.670568 22 N 3.837716 3.466132 4.450108 3.464241 2.772793 23 C 4.865698 4.351346 5.320630 4.010071 3.791483 24 C 5.218330 4.890536 5.900416 4.326591 4.606567 25 C 6.493322 6.050093 6.997498 5.360359 5.785045 26 C 7.321793 6.663425 7.531288 6.014950 6.244029 27 C 7.079395 6.285304 7.093324 5.798119 5.678188 28 C 5.927509 5.173025 6.008292 4.854297 4.463128 29 H 6.025197 5.186813 5.920799 5.055664 4.318569 30 H 7.949695 7.054207 7.780955 6.603356 6.382150 31 H 8.334110 7.649679 8.484677 6.942443 7.264855 32 H 7.013477 6.686611 7.632778 5.917397 6.557453 33 H 4.744036 4.692819 5.739862 4.137588 4.590960 16 17 18 19 20 16 C 0.000000 17 H 1.090149 0.000000 18 H 1.087403 1.784235 0.000000 19 H 1.085023 1.773579 1.766600 0.000000 20 H 4.156236 4.458019 4.699097 4.728039 0.000000 21 N 4.327095 5.040013 4.482775 4.806048 2.130936 22 N 5.243295 5.936331 5.539535 5.578932 2.368900 23 C 6.150897 6.976228 6.340459 6.338940 3.782299 24 C 6.306430 7.243087 6.276613 6.466133 4.716846 25 C 7.504125 8.484106 7.442131 7.553722 6.037488 26 C 8.423713 9.368218 8.496414 8.409609 6.545173 27 C 8.311134 9.166775 8.545490 8.315860 5.914981 28 C 7.245765 8.029070 7.551300 7.340254 4.548782 29 H 7.407398 8.083852 7.841462 7.518222 4.303567 30 H 9.199975 10.023718 9.500495 9.162978 6.643768 31 H 9.383227 10.352825 9.424491 9.316694 7.626130 32 H 7.880957 8.901222 7.685482 7.912746 6.843864 33 H 5.707421 6.660836 5.526513 5.948879 4.626996 21 22 23 24 25 21 N 0.000000 22 N 1.239533 0.000000 23 C 2.263074 1.422747 0.000000 24 C 2.764644 2.497777 1.400368 0.000000 25 C 4.144132 3.738675 2.403038 1.385172 0.000000 26 C 4.924605 4.195016 2.775668 2.414309 1.397506 27 C 4.667777 3.668753 2.410867 2.798674 2.418044 28 C 3.493372 2.377664 1.395469 2.427348 2.785200 29 H 3.777721 2.544761 2.140473 3.399686 3.867784 30 H 5.610218 4.524068 3.392664 3.881378 3.400511 31 H 5.990689 5.277967 3.858868 3.392146 2.151765 32 H 4.832192 4.630441 3.386891 2.140525 1.083085 33 H 2.512139 2.753492 2.153660 1.081387 2.150995 26 27 28 29 30 26 C 0.000000 27 C 1.390978 0.000000 28 C 2.405570 1.390099 0.000000 29 H 3.395605 2.159699 1.082834 0.000000 30 H 2.150623 1.082707 2.146743 2.491944 0.000000 31 H 1.083208 2.147807 3.387702 4.294416 2.477635 32 H 2.152493 3.397078 3.868260 4.950861 4.292381 33 H 3.399899 3.880002 3.403977 4.285154 4.962706 31 32 33 31 H 0.000000 32 H 2.474732 0.000000 33 H 4.291820 2.478479 0.000000 Stoichiometry C14H16N3(1+) Framework group C1[X(C14H16N3)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272156 -0.583780 -0.695209 2 6 0 -2.334705 0.284870 -0.049100 3 6 0 -3.409014 -0.346005 0.652275 4 6 0 -3.514266 -1.699043 0.678655 5 6 0 -2.576607 -2.575496 0.021550 6 6 0 -1.527859 -2.058359 -0.626685 7 1 0 -0.792972 -2.680523 -1.121412 8 1 0 -2.738382 -3.644396 0.061793 9 1 0 -4.346942 -2.143255 1.210498 10 1 0 -4.156658 0.252154 1.148561 11 7 0 -2.245964 1.591483 -0.129507 12 6 0 -1.220438 2.304709 -0.902245 13 1 0 -1.709115 3.114568 -1.440870 14 1 0 -0.478483 2.724434 -0.221906 15 1 0 -0.727709 1.651399 -1.612042 16 6 0 -3.209528 2.473431 0.557172 17 1 0 -4.179891 2.426645 0.062571 18 1 0 -3.309055 2.185875 1.601132 19 1 0 -2.831845 3.489433 0.508483 20 1 0 -1.170463 -0.315918 -1.752816 21 7 0 0.036862 -0.333279 0.003018 22 7 0 0.991955 -0.361002 -0.786583 23 6 0 2.284016 -0.182325 -0.218374 24 6 0 2.535604 -0.058128 1.153598 25 6 0 3.839008 0.114552 1.589512 26 6 0 4.890626 0.163966 0.670446 27 6 0 4.637796 0.037173 -0.691472 28 6 0 3.333042 -0.138777 -1.137604 29 1 0 3.109984 -0.242172 -2.192158 30 1 0 5.452695 0.073132 -1.403441 31 1 0 5.906360 0.298661 1.021842 32 1 0 4.043740 0.209665 2.648810 33 1 0 1.715648 -0.100840 1.857335 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8907525 0.2486912 0.2198317 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 589 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 842 primitive gaussians, 589 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1122.2433288126 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 1.22D-06 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/556585/Gau-30234.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000270 -0.000008 -0.000033 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18051627. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 819. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1735 702. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 819. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2343 2048. Error on total polarization charges = 0.01585 SCF Done: E(RB3LYP) = -707.339222206 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073970 -0.000069887 0.000027330 2 6 -0.000006751 -0.000017519 0.000009490 3 6 -0.000041964 0.000006284 0.000000618 4 6 0.000018131 -0.000003886 0.000002770 5 6 -0.000014838 -0.000004811 0.000019233 6 6 -0.000017763 0.000002591 -0.000027741 7 1 0.000003606 -0.000002931 0.000009014 8 1 -0.000008379 -0.000007282 -0.000008917 9 1 -0.000014562 -0.000007797 0.000002244 10 1 0.000008790 -0.000002971 0.000000355 11 7 -0.000009559 0.000029873 0.000017907 12 6 0.000026669 -0.000003061 -0.000004297 13 1 0.000003542 0.000008299 -0.000003043 14 1 -0.000002395 -0.000000070 0.000011243 15 1 -0.000009767 -0.000001321 0.000015536 16 6 0.000013218 0.000007376 -0.000042844 17 1 -0.000006722 0.000004183 -0.000000630 18 1 0.000011288 -0.000011278 -0.000003955 19 1 0.000008623 0.000009309 -0.000001015 20 1 0.000000756 0.000021904 0.000010442 21 7 -0.000054942 0.000041964 -0.000050766 22 7 -0.000036455 0.000029014 -0.000004888 23 6 0.000070518 -0.000099334 0.000048847 24 6 -0.000025209 0.000036771 -0.000030199 25 6 0.000018773 -0.000004856 0.000014342 26 6 -0.000007676 0.000013516 -0.000012156 27 6 0.000001802 -0.000012831 -0.000001147 28 6 -0.000011260 0.000048076 -0.000008286 29 1 -0.000001815 -0.000008470 0.000006269 30 1 -0.000001456 0.000000529 -0.000001307 31 1 0.000003616 0.000001862 0.000000370 32 1 0.000003656 0.000001577 -0.000000820 33 1 0.000004556 -0.000004826 0.000006000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099334 RMS 0.000023652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063997 RMS 0.000014599 Search for a local minimum. Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.97D-08 DEPred=-2.53D-07 R= 1.57D-01 Trust test= 1.57D-01 RLast= 7.12D-03 DXMaxT set to 3.63D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00184 0.00298 0.00768 0.00863 0.01288 Eigenvalues --- 0.01349 0.01500 0.01734 0.01836 0.02001 Eigenvalues --- 0.02005 0.02098 0.02155 0.02157 0.02178 Eigenvalues --- 0.02188 0.02205 0.02215 0.02229 0.02237 Eigenvalues --- 0.02245 0.02432 0.02839 0.05170 0.05209 Eigenvalues --- 0.06799 0.07317 0.07369 0.07629 0.07697 Eigenvalues --- 0.08456 0.14942 0.15915 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16013 0.16099 0.16153 Eigenvalues --- 0.16777 0.18094 0.21076 0.21699 0.22004 Eigenvalues --- 0.22073 0.23150 0.23294 0.24191 0.24885 Eigenvalues --- 0.25003 0.25659 0.25923 0.30298 0.32251 Eigenvalues --- 0.33581 0.34235 0.34688 0.34748 0.34905 Eigenvalues --- 0.34950 0.35159 0.35313 0.35471 0.35551 Eigenvalues --- 0.35621 0.35645 0.35647 0.35699 0.35704 Eigenvalues --- 0.35757 0.36072 0.36153 0.37181 0.37917 Eigenvalues --- 0.39703 0.41231 0.42711 0.43774 0.45916 Eigenvalues --- 0.46147 0.47152 0.48734 0.49648 0.51088 Eigenvalues --- 0.55613 0.64619 0.86195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-3.18242259D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54695 -0.05536 -0.58754 0.03849 0.02682 RFO-DIIS coefs: 0.02226 0.00839 Iteration 1 RMS(Cart)= 0.00106673 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86655 -0.00001 -0.00016 0.00013 -0.00003 2.86652 R2 2.83110 -0.00001 -0.00004 0.00004 0.00000 2.83110 R3 2.07063 -0.00002 0.00001 -0.00005 -0.00004 2.07059 R4 2.84327 0.00006 -0.00010 0.00008 -0.00002 2.84325 R5 2.70176 -0.00003 -0.00041 0.00025 -0.00015 2.70161 R6 2.47949 -0.00004 0.00026 -0.00022 0.00004 2.47953 R7 2.56508 -0.00001 0.00019 -0.00015 0.00004 2.56512 R8 2.03799 0.00000 -0.00002 0.00000 -0.00001 2.03797 R9 2.72485 0.00000 -0.00020 0.00015 -0.00005 2.72480 R10 2.04713 -0.00001 0.00003 -0.00004 -0.00001 2.04712 R11 2.52652 0.00000 0.00009 -0.00007 0.00002 2.52654 R12 2.04435 -0.00000 -0.00004 0.00003 -0.00002 2.04433 R13 2.04571 -0.00001 0.00003 -0.00004 -0.00001 2.04570 R14 2.77572 -0.00002 -0.00004 0.00000 -0.00004 2.77569 R15 2.78875 -0.00005 -0.00026 0.00009 -0.00016 2.78859 R16 2.05694 -0.00001 -0.00003 0.00000 -0.00003 2.05691 R17 2.06104 -0.00000 0.00001 -0.00002 -0.00000 2.06104 R18 2.04703 -0.00001 -0.00000 -0.00003 -0.00003 2.04700 R19 2.06008 -0.00000 0.00003 -0.00002 0.00001 2.06009 R20 2.05489 -0.00001 -0.00002 -0.00002 -0.00004 2.05485 R21 2.05040 -0.00001 0.00006 -0.00005 0.00000 2.05040 R22 2.34238 -0.00002 0.00034 -0.00022 0.00011 2.34249 R23 2.68860 -0.00005 -0.00059 0.00026 -0.00033 2.68827 R24 2.64631 0.00002 0.00018 -0.00008 0.00010 2.64641 R25 2.63705 0.00001 0.00020 -0.00011 0.00008 2.63714 R26 2.61760 -0.00001 0.00001 -0.00003 -0.00003 2.61757 R27 2.04353 0.00001 -0.00007 0.00007 -0.00000 2.04352 R28 2.64090 0.00001 0.00001 0.00001 0.00003 2.64093 R29 2.04673 0.00000 -0.00000 0.00000 0.00000 2.04674 R30 2.62857 0.00001 -0.00005 0.00005 0.00000 2.62857 R31 2.04697 -0.00000 0.00003 -0.00002 0.00000 2.04697 R32 2.62691 0.00000 0.00004 -0.00005 -0.00001 2.62690 R33 2.04602 0.00000 0.00000 0.00000 0.00001 2.04602 R34 2.04626 0.00001 -0.00006 0.00006 0.00000 2.04626 A1 2.00931 0.00000 0.00002 -0.00000 0.00002 2.00933 A2 1.91361 -0.00000 0.00005 -0.00005 0.00000 1.91361 A3 1.89275 -0.00001 -0.00002 -0.00001 -0.00003 1.89272 A4 1.87612 0.00001 -0.00009 0.00009 -0.00000 1.87612 A5 1.86621 0.00001 0.00014 -0.00009 0.00004 1.86626 A6 1.90337 -0.00001 -0.00012 0.00007 -0.00004 1.90332 A7 2.07443 0.00001 0.00006 -0.00003 0.00004 2.07447 A8 2.09068 0.00003 -0.00012 0.00010 -0.00002 2.09065 A9 2.11800 -0.00004 0.00006 -0.00008 -0.00002 2.11799 A10 2.10325 -0.00000 -0.00007 0.00004 -0.00002 2.10323 A11 2.09663 0.00001 0.00020 -0.00007 0.00013 2.09676 A12 2.08308 -0.00001 -0.00013 0.00002 -0.00011 2.08297 A13 2.14910 -0.00001 0.00013 -0.00011 0.00002 2.14913 A14 2.06904 -0.00001 -0.00023 0.00012 -0.00011 2.06894 A15 2.06499 0.00001 0.00010 -0.00001 0.00009 2.06508 A16 2.08971 0.00001 -0.00017 0.00017 0.00000 2.08971 A17 2.07874 0.00000 0.00010 -0.00005 0.00004 2.07878 A18 2.11474 -0.00002 0.00007 -0.00012 -0.00004 2.11469 A19 2.13740 -0.00002 0.00001 -0.00006 -0.00005 2.13735 A20 2.01408 0.00002 -0.00018 0.00018 -0.00001 2.01408 A21 2.13150 0.00000 0.00017 -0.00012 0.00006 2.13155 A22 2.16881 0.00003 0.00010 -0.00001 0.00009 2.16890 A23 2.12053 -0.00005 0.00009 -0.00010 -0.00001 2.12052 A24 1.99377 0.00002 -0.00020 0.00011 -0.00009 1.99368 A25 1.88405 -0.00000 -0.00015 0.00009 -0.00006 1.88398 A26 1.91098 -0.00000 -0.00011 0.00007 -0.00003 1.91095 A27 1.94921 0.00001 0.00007 0.00001 0.00008 1.94929 A28 1.90473 -0.00000 0.00017 -0.00017 0.00000 1.90473 A29 1.90572 -0.00001 0.00025 -0.00021 0.00004 1.90576 A30 1.90859 0.00000 -0.00022 0.00019 -0.00003 1.90856 A31 1.92243 -0.00000 -0.00004 0.00001 -0.00003 1.92240 A32 1.92671 -0.00000 0.00011 -0.00005 0.00007 1.92677 A33 1.88752 0.00000 -0.00006 0.00007 0.00001 1.88753 A34 1.92064 -0.00000 0.00003 -0.00005 -0.00002 1.92063 A35 1.90675 0.00000 0.00003 -0.00002 0.00000 1.90675 A36 1.89923 0.00001 -0.00008 0.00004 -0.00004 1.89919 A37 1.95091 0.00005 -0.00038 0.00041 0.00003 1.95094 A38 2.02922 -0.00006 0.00068 -0.00071 -0.00004 2.02918 A39 2.17192 0.00001 0.00023 -0.00012 0.00012 2.17204 A40 2.00813 0.00002 -0.00006 0.00010 0.00004 2.00817 A41 2.10313 -0.00003 -0.00017 0.00002 -0.00015 2.10297 A42 2.08108 0.00002 0.00006 0.00002 0.00008 2.08117 A43 2.09191 -0.00002 -0.00015 0.00005 -0.00010 2.09181 A44 2.11018 -0.00001 0.00009 -0.00007 0.00002 2.11020 A45 2.10078 0.00000 0.00001 -0.00001 -0.00000 2.10078 A46 2.09048 -0.00000 0.00018 -0.00013 0.00006 2.09053 A47 2.09192 -0.00000 -0.00019 0.00014 -0.00005 2.09187 A48 2.09891 -0.00001 0.00004 -0.00004 -0.00001 2.09891 A49 2.09056 0.00000 -0.00003 0.00002 -0.00001 2.09056 A50 2.09370 0.00001 -0.00001 0.00002 0.00001 2.09372 A51 2.09021 0.00000 -0.00002 0.00001 -0.00001 2.09020 A52 2.09903 -0.00000 -0.00016 0.00012 -0.00004 2.09899 A53 2.09394 -0.00000 0.00018 -0.00013 0.00005 2.09399 A54 2.09223 0.00002 0.00008 0.00001 0.00009 2.09232 A55 2.07566 -0.00002 -0.00027 0.00012 -0.00015 2.07551 A56 2.11529 -0.00000 0.00019 -0.00013 0.00006 2.11535 D1 0.08764 -0.00000 0.00005 -0.00018 -0.00013 0.08751 D2 -3.06694 -0.00001 -0.00004 -0.00030 -0.00034 -3.06728 D3 2.20518 0.00001 -0.00001 -0.00010 -0.00011 2.20507 D4 -0.94940 -0.00000 -0.00010 -0.00023 -0.00032 -0.94973 D5 -2.00146 -0.00001 -0.00013 -0.00005 -0.00018 -2.00163 D6 1.12715 -0.00002 -0.00022 -0.00017 -0.00039 1.12676 D7 -0.06287 0.00000 -0.00011 0.00026 0.00015 -0.06272 D8 3.10001 0.00000 -0.00022 0.00025 0.00003 3.10004 D9 -2.20064 0.00000 -0.00013 0.00026 0.00014 -2.20050 D10 0.96224 -0.00000 -0.00024 0.00025 0.00001 0.96226 D11 2.04082 0.00000 -0.00002 0.00018 0.00016 2.04098 D12 -1.07949 -0.00000 -0.00013 0.00017 0.00004 -1.07945 D13 -2.50139 0.00001 0.00048 -0.00009 0.00038 -2.50101 D14 1.60526 0.00000 0.00038 -0.00003 0.00035 1.60561 D15 -0.41839 -0.00001 0.00046 -0.00012 0.00035 -0.41805 D16 -0.06031 -0.00000 0.00007 -0.00004 0.00003 -0.06028 D17 3.10425 0.00000 0.00017 -0.00002 0.00015 3.10440 D18 3.09448 0.00000 0.00016 0.00008 0.00025 3.09473 D19 -0.02414 0.00001 0.00026 0.00010 0.00036 -0.02377 D20 0.08353 0.00000 0.00038 0.00013 0.00051 0.08404 D21 -3.07239 0.00000 0.00008 0.00002 0.00010 -3.07228 D22 -3.07139 -0.00000 0.00029 0.00000 0.00029 -3.07109 D23 0.05588 -0.00000 -0.00001 -0.00011 -0.00012 0.05577 D24 0.00127 0.00000 -0.00014 0.00020 0.00006 0.00133 D25 -3.13004 0.00000 -0.00010 0.00013 0.00003 -3.13001 D26 3.12006 0.00000 -0.00023 0.00018 -0.00005 3.12001 D27 -0.01125 0.00000 -0.00019 0.00011 -0.00008 -0.01133 D28 0.02707 -0.00000 0.00007 -0.00012 -0.00004 0.02702 D29 -3.11234 -0.00000 0.00019 -0.00018 0.00001 -3.11233 D30 -3.12478 -0.00000 0.00003 -0.00005 -0.00002 -3.12480 D31 0.01900 -0.00000 0.00015 -0.00011 0.00003 0.01903 D32 0.00758 -0.00000 0.00006 -0.00013 -0.00007 0.00752 D33 3.12647 -0.00000 0.00017 -0.00011 0.00006 3.12653 D34 -3.13624 -0.00000 -0.00006 -0.00006 -0.00012 -3.13636 D35 -0.01735 -0.00000 0.00006 -0.00005 0.00001 -0.01735 D36 2.37699 -0.00000 -0.00054 -0.00002 -0.00056 2.37642 D37 -1.83461 -0.00001 -0.00048 -0.00013 -0.00061 -1.83523 D38 0.28190 0.00000 -0.00079 0.00017 -0.00062 0.28129 D39 -0.75121 0.00000 -0.00027 0.00009 -0.00018 -0.75139 D40 1.32037 -0.00001 -0.00021 -0.00002 -0.00023 1.32014 D41 -2.84630 0.00001 -0.00051 0.00028 -0.00023 -2.84653 D42 -1.24648 -0.00001 -0.00198 -0.00007 -0.00206 -1.24853 D43 0.87808 -0.00001 -0.00189 -0.00016 -0.00205 0.87603 D44 2.95407 -0.00001 -0.00196 -0.00009 -0.00205 2.95202 D45 1.88213 -0.00001 -0.00225 -0.00017 -0.00243 1.87971 D46 -2.27650 -0.00001 -0.00216 -0.00026 -0.00242 -2.27892 D47 -0.20050 -0.00001 -0.00222 -0.00020 -0.00242 -0.20292 D48 -3.10389 0.00001 0.00036 -0.00023 0.00012 -3.10377 D49 0.06613 -0.00001 -0.00176 0.00012 -0.00164 0.06449 D50 -3.07833 -0.00001 -0.00145 0.00001 -0.00144 -3.07977 D51 -3.13981 0.00000 0.00031 -0.00018 0.00014 -3.13968 D52 0.00504 -0.00000 0.00015 -0.00015 0.00000 0.00504 D53 0.00480 -0.00000 -0.00001 -0.00007 -0.00008 0.00472 D54 -3.13353 -0.00000 -0.00017 -0.00004 -0.00021 -3.13375 D55 3.13756 -0.00000 -0.00015 0.00013 -0.00002 3.13753 D56 -0.00232 -0.00000 -0.00013 0.00010 -0.00002 -0.00234 D57 -0.00679 0.00000 0.00014 0.00003 0.00017 -0.00661 D58 3.13652 0.00000 0.00017 0.00000 0.00017 3.13669 D59 -0.00020 -0.00000 -0.00011 0.00007 -0.00004 -0.00025 D60 -3.13957 -0.00000 -0.00021 0.00008 -0.00013 -3.13969 D61 3.13809 0.00000 0.00005 0.00004 0.00009 3.13819 D62 -0.00127 0.00000 -0.00005 0.00006 0.00001 -0.00126 D63 -0.00241 0.00000 0.00010 -0.00003 0.00007 -0.00234 D64 -3.14085 -0.00000 -0.00004 0.00002 -0.00002 -3.14087 D65 3.13695 0.00000 0.00020 -0.00004 0.00016 3.13710 D66 -0.00149 0.00000 0.00006 0.00001 0.00007 -0.00142 D67 0.00043 0.00000 0.00004 -0.00001 0.00002 0.00046 D68 -3.13910 -0.00000 -0.00012 0.00006 -0.00006 -3.13916 D69 3.13887 0.00000 0.00017 -0.00006 0.00011 3.13898 D70 -0.00067 0.00000 0.00002 0.00001 0.00003 -0.00064 D71 0.00413 -0.00000 -0.00016 0.00001 -0.00014 0.00399 D72 -3.13922 -0.00000 -0.00018 0.00004 -0.00014 -3.13936 D73 -3.13951 -0.00000 -0.00000 -0.00006 -0.00006 -3.13957 D74 0.00032 -0.00000 -0.00003 -0.00003 -0.00006 0.00026 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.006030 0.001800 NO RMS Displacement 0.001067 0.001200 YES Predicted change in Energy=-1.456898D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017119 -0.009911 -0.015709 2 6 0 -0.001450 0.014628 1.500875 3 6 0 1.241951 0.045486 2.205743 4 6 0 2.418180 -0.017754 1.531181 5 6 0 2.498773 -0.116270 0.094906 6 6 0 1.377683 -0.117469 -0.633580 7 1 0 1.393484 -0.175875 -1.714424 8 1 0 3.470997 -0.190237 -0.373740 9 1 0 3.341295 -0.002899 2.097886 10 1 0 1.252567 0.097974 3.282861 11 7 0 -1.148107 0.022290 2.138646 12 6 0 -2.458605 -0.093262 1.485420 13 1 0 -3.062643 -0.788047 2.066089 14 1 0 -2.946866 0.881931 1.474256 15 1 0 -2.368954 -0.461448 0.470640 16 6 0 -1.211896 0.133118 3.608751 17 1 0 -0.869557 -0.793272 4.070314 18 1 0 -0.604985 0.967282 3.952590 19 1 0 -2.244478 0.312427 3.889649 20 1 0 -0.576864 -0.856517 -0.377672 21 7 0 -0.593164 1.269539 -0.520015 22 7 0 -1.263489 1.086107 -1.546469 23 6 0 -1.846114 2.243763 -2.133067 24 6 0 -1.647526 3.550980 -1.671623 25 6 0 -2.271244 4.601204 -2.324817 26 6 0 -3.089059 4.358778 -3.431827 27 6 0 -3.281915 3.059552 -3.889688 28 6 0 -2.658057 1.999807 -3.241530 29 1 0 -2.790271 0.979546 -3.579343 30 1 0 -3.913692 2.871860 -4.748694 31 1 0 -3.571661 5.187234 -3.935910 32 1 0 -2.122293 5.615841 -1.976388 33 1 0 -1.010417 3.728862 -0.816144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516896 0.000000 3 C 2.537347 1.429628 0.000000 4 C 2.856225 2.420036 1.357405 0.000000 5 C 2.486394 2.871411 2.461992 1.441904 0.000000 6 C 1.498154 2.544672 2.847232 2.403906 1.336987 7 H 2.192614 3.510025 3.929335 3.407191 2.121059 8 H 3.477064 3.951460 3.417301 2.183322 1.081812 9 H 3.939223 3.395685 2.102670 1.083290 2.175920 10 H 3.523994 2.180591 1.078448 2.107232 3.429576 11 N 2.449497 1.312110 2.391112 3.617875 4.182799 12 C 2.896471 2.459571 3.772563 4.877584 5.148753 13 H 3.797935 3.214756 4.386777 5.560477 5.938535 14 H 3.435199 3.070570 4.333694 5.440257 5.705611 15 H 2.476644 2.625473 4.038094 4.923237 4.894394 16 C 3.829836 2.433590 2.827981 4.185274 5.116480 17 H 4.253873 2.829899 2.939151 4.225854 5.254318 18 H 4.133922 2.698650 2.704136 3.996629 5.068444 19 H 4.524439 3.290304 3.880977 5.235625 6.089523 20 H 1.095708 2.149171 3.285686 3.649320 3.198569 21 N 1.504581 2.451311 3.506524 3.864288 3.443642 22 N 2.276937 3.468013 4.630251 4.923934 4.277200 23 C 3.610248 4.645144 5.761409 6.060146 5.423252 24 C 4.265330 5.027932 5.972565 6.286794 5.810434 25 C 5.641895 6.389411 7.322778 7.628512 7.131808 26 C 6.356387 7.261992 8.315307 8.609016 7.980461 27 C 5.942470 7.006510 8.167267 8.446699 7.705789 28 C 4.647737 5.786960 6.978698 7.253793 6.496344 29 H 4.643270 5.875135 7.113263 7.364783 6.532603 30 H 6.793896 7.907371 9.106769 9.374396 8.573744 31 H 7.433549 8.310289 9.344963 9.636347 9.012480 32 H 6.330121 6.925527 7.735451 8.040916 7.648634 33 H 3.959161 4.492453 5.269936 5.594850 5.284834 6 7 8 9 10 6 C 0.000000 7 H 1.082536 0.000000 8 H 2.110633 2.472589 0.000000 9 H 3.365977 4.284577 2.482107 0.000000 10 H 3.924357 5.006766 4.286633 2.403565 0.000000 11 N 3.752917 4.620076 5.262449 4.489658 2.660488 12 C 4.382676 5.008434 6.214986 5.832848 4.127973 13 H 5.239693 5.875721 6.999899 6.451968 4.570187 14 H 4.913604 5.488650 6.764141 6.380659 4.639060 15 H 3.921086 4.360275 5.906907 5.955262 4.619194 16 C 4.976553 5.934616 6.155833 4.799246 2.486166 17 H 5.256749 6.242253 6.241288 4.716613 2.432656 18 H 5.112789 6.116840 6.055626 4.467024 2.157484 19 H 5.810719 6.699167 7.148133 5.874581 3.555771 20 H 2.105216 2.476378 4.102331 4.712645 4.202068 21 N 2.412660 2.731777 4.320850 4.894127 4.386474 22 N 3.042656 2.946237 5.041796 5.972546 5.534381 23 C 4.268108 4.065083 6.106656 7.060996 6.598372 24 C 4.866924 4.810304 6.471513 7.192190 6.699306 25 C 6.200067 6.051718 7.729032 8.500510 8.008894 26 C 6.915111 6.603464 8.548670 9.536845 9.060420 27 C 6.512109 6.087620 8.277973 9.439098 8.987655 28 C 5.250854 4.845682 7.112371 8.277224 7.840768 29 H 5.220422 4.724059 7.130761 8.413812 8.013212 30 H 7.339544 6.830929 9.113193 10.381461 9.944373 31 H 7.971278 7.638757 9.550146 10.541971 10.064016 32 H 6.850096 6.780360 8.219727 8.832935 8.336440 33 H 4.531073 4.672539 5.969768 6.430786 5.925056 11 12 13 14 15 11 N 0.000000 12 C 1.468830 0.000000 13 H 2.080230 1.088469 0.000000 14 H 2.101412 1.090654 1.775527 0.000000 15 H 2.122902 1.083225 1.770121 1.773668 0.000000 16 C 1.475656 2.472664 2.579460 2.850773 3.397062 17 H 2.115201 3.113963 2.970955 3.723041 3.913560 18 H 2.116219 3.263064 3.560919 3.410839 4.156541 19 H 2.086198 2.447602 2.281625 2.579110 3.507706 20 H 2.725890 2.755834 3.486510 3.474011 2.021707 21 N 2.988657 3.059226 4.125520 3.109224 2.670420 22 N 3.837329 3.465770 4.449717 3.464134 2.772311 23 C 4.865150 4.350894 5.320218 4.009866 3.790886 24 C 5.217204 4.889301 5.899169 4.325351 4.605359 25 C 6.492333 6.049051 6.996456 5.359330 5.783993 26 C 7.321379 6.663141 7.531108 6.014843 6.243587 27 C 7.079471 6.285687 7.093897 5.798809 5.678327 28 C 5.927632 5.173469 6.008880 4.855070 4.463358 29 H 6.025649 5.187750 5.921949 5.056968 4.319299 30 H 7.950091 7.055026 7.782060 6.604519 6.382680 31 H 8.333696 7.649402 8.484520 6.942327 7.264420 32 H 7.012157 6.685138 7.631229 5.915806 6.556083 33 H 4.742196 4.690744 5.737714 4.135310 4.589133 16 17 18 19 20 16 C 0.000000 17 H 1.090154 0.000000 18 H 1.087380 1.784211 0.000000 19 H 1.085025 1.773589 1.766559 0.000000 20 H 4.156226 4.458055 4.698745 4.728361 0.000000 21 N 4.326776 5.040110 4.482822 4.805002 2.130878 22 N 5.242818 5.935950 5.539620 5.577840 2.368824 23 C 6.150246 6.975614 6.340743 6.337339 3.782082 24 C 6.305069 7.242072 6.276476 6.463151 4.716636 25 C 7.502882 8.483090 7.442288 7.550756 6.037302 26 C 8.423163 9.367600 8.497204 8.407752 6.545097 27 C 8.311172 9.166535 8.546629 8.315111 5.914994 28 C 7.245844 8.028891 7.552256 7.339756 4.548806 29 H 7.407861 8.083891 7.842553 7.518563 4.303603 30 H 9.200396 10.023714 9.501962 9.162856 6.643872 31 H 9.382669 10.352171 9.425370 9.314749 7.626060 32 H 7.879266 8.899926 7.685317 7.908952 6.843658 33 H 5.705231 6.659356 5.525534 5.944697 4.626654 21 22 23 24 25 21 N 0.000000 22 N 1.239593 0.000000 23 C 2.262947 1.422574 0.000000 24 C 2.764571 2.497748 1.400422 0.000000 25 C 4.144063 3.738623 2.403130 1.385156 0.000000 26 C 4.924585 4.194956 2.775785 2.414306 1.397520 27 C 4.667786 3.668679 2.410966 2.798668 2.418051 28 C 3.493382 2.377583 1.395514 2.427327 2.785185 29 H 3.777679 2.544601 2.140419 3.399637 3.867768 30 H 5.610263 4.524017 3.392770 3.881375 3.400506 31 H 5.990669 5.277909 3.858987 3.392141 2.151775 32 H 4.832142 4.630428 3.386994 2.140546 1.083087 33 H 2.511984 2.753466 2.153647 1.081386 2.150990 26 27 28 29 30 26 C 0.000000 27 C 1.390978 0.000000 28 C 2.405560 1.390096 0.000000 29 H 3.395621 2.159734 1.082835 0.000000 30 H 2.150601 1.082710 2.146773 2.492048 0.000000 31 H 1.083210 2.147818 3.387702 4.294455 2.477612 32 H 2.152474 3.397066 3.868246 4.950847 4.292344 33 H 3.399903 3.879994 3.403946 4.285078 4.962701 31 32 33 31 H 0.000000 32 H 2.474692 0.000000 33 H 4.291825 2.478532 0.000000 Stoichiometry C14H16N3(1+) Framework group C1[X(C14H16N3)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272191 -0.584269 -0.694910 2 6 0 -2.334672 0.284814 -0.049307 3 6 0 -3.409096 -0.345510 0.652221 4 6 0 -3.514534 -1.698544 0.679248 5 6 0 -2.576909 -2.575453 0.022758 6 6 0 -1.527992 -2.058795 -0.625603 7 1 0 -0.793119 -2.681263 -1.119952 8 1 0 -2.738815 -3.644306 0.063482 9 1 0 -4.347378 -2.142278 1.211214 10 1 0 -4.156824 0.252890 1.148074 11 7 0 -2.245589 1.591400 -0.130113 12 6 0 -1.220153 2.304228 -0.903301 13 1 0 -1.708967 3.113679 -1.442387 14 1 0 -0.478272 2.724474 -0.223204 15 1 0 -0.727298 1.650582 -1.612679 16 6 0 -3.208960 2.473744 0.556142 17 1 0 -4.178705 2.428616 0.060163 18 1 0 -3.310282 2.185291 1.599657 19 1 0 -2.830002 3.489346 0.509014 20 1 0 -1.170439 -0.316989 -1.752636 21 7 0 0.036817 -0.333418 0.003184 22 7 0 0.991943 -0.361207 -0.786469 23 6 0 2.283826 -0.182383 -0.218335 24 6 0 2.535352 -0.056063 1.153511 25 6 0 3.838743 0.116723 1.589371 26 6 0 4.890560 0.164113 0.670405 27 6 0 4.637895 0.035261 -0.691351 28 6 0 3.333121 -0.140698 -1.137410 29 1 0 3.110099 -0.245549 -2.191828 30 1 0 5.452959 0.069713 -1.403210 31 1 0 5.906293 0.298926 1.021766 32 1 0 4.043378 0.213581 2.648531 33 1 0 1.715227 -0.097137 1.857147 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8907864 0.2487029 0.2198383 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 589 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 842 primitive gaussians, 589 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1122.2581402812 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 1.22D-06 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/556585/Gau-30234.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000316 0.000010 0.000029 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18022203. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 2434 2404. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 2150 1021. Error on total polarization charges = 0.01585 SCF Done: E(RB3LYP) = -707.339222088 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057737 -0.000057885 0.000022458 2 6 -0.000065132 0.000007428 0.000006550 3 6 0.000027405 -0.000005722 -0.000003534 4 6 0.000002218 0.000001437 0.000027463 5 6 -0.000020343 -0.000007601 -0.000001408 6 6 -0.000022431 -0.000000562 -0.000013216 7 1 0.000008254 -0.000002861 0.000005245 8 1 -0.000000527 -0.000005595 -0.000008133 9 1 -0.000004701 -0.000009271 -0.000005462 10 1 0.000001396 -0.000004406 0.000002195 11 7 0.000018201 0.000019272 -0.000011191 12 6 0.000027884 0.000011600 -0.000006580 13 1 -0.000008589 0.000000819 0.000002199 14 1 -0.000003638 -0.000000730 0.000011967 15 1 -0.000003617 -0.000008633 0.000009662 16 6 0.000005051 0.000010685 -0.000012072 17 1 -0.000004862 0.000000184 0.000003938 18 1 0.000005691 -0.000006238 -0.000000920 19 1 0.000002901 0.000006922 -0.000000873 20 1 -0.000005566 0.000005151 0.000007068 21 7 -0.000068281 0.000027625 -0.000087741 22 7 0.000046113 -0.000011981 0.000068034 23 6 -0.000010325 0.000009478 -0.000016124 24 6 -0.000011556 0.000005164 -0.000016947 25 6 0.000008321 -0.000006649 0.000003031 26 6 -0.000003165 0.000010123 -0.000006751 27 6 0.000001811 -0.000005761 -0.000000091 28 6 0.000006545 0.000027948 0.000016147 29 1 -0.000007598 -0.000005879 -0.000004169 30 1 0.000001084 -0.000005053 0.000001046 31 1 0.000004474 -0.000000105 0.000000242 32 1 0.000009233 -0.000001904 0.000002474 33 1 0.000006011 0.000003001 0.000005493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087741 RMS 0.000020106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069011 RMS 0.000010341 Search for a local minimum. Step number 8 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 1.18D-07 DEPred=-1.46D-07 R=-8.11D-01 Trust test=-8.11D-01 RLast= 6.20D-03 DXMaxT set to 1.82D-01 ITU= -1 0 1 1 1 1 1 0 Eigenvalues --- 0.00181 0.00247 0.00770 0.00803 0.01274 Eigenvalues --- 0.01352 0.01517 0.01743 0.01868 0.01992 Eigenvalues --- 0.02006 0.02098 0.02155 0.02157 0.02179 Eigenvalues --- 0.02188 0.02205 0.02213 0.02229 0.02241 Eigenvalues --- 0.02248 0.02431 0.02828 0.05145 0.05261 Eigenvalues --- 0.06790 0.07328 0.07361 0.07628 0.07689 Eigenvalues --- 0.08431 0.15213 0.15916 0.15975 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16014 0.16098 0.16171 Eigenvalues --- 0.17223 0.18106 0.21014 0.21858 0.21973 Eigenvalues --- 0.22006 0.22291 0.23355 0.23870 0.24955 Eigenvalues --- 0.25054 0.25653 0.25878 0.30454 0.32333 Eigenvalues --- 0.33968 0.34226 0.34690 0.34764 0.34854 Eigenvalues --- 0.34937 0.35207 0.35315 0.35491 0.35533 Eigenvalues --- 0.35617 0.35625 0.35646 0.35665 0.35700 Eigenvalues --- 0.35757 0.35866 0.36286 0.37215 0.38500 Eigenvalues --- 0.41230 0.42143 0.42756 0.44875 0.45956 Eigenvalues --- 0.46067 0.47204 0.49470 0.50599 0.51137 Eigenvalues --- 0.55520 0.63198 0.88314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.32275313D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.99555 -0.82765 -0.32432 0.15642 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00138512 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000112 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 2.86652 0.00000 -0.00006 0.00005 -0.00001 2.86651 R2 2.83110 -0.00001 -0.00004 0.00000 -0.00004 2.83107 R3 2.07059 -0.00001 -0.00005 0.00003 -0.00003 2.07056 R4 2.84325 0.00006 0.00008 0.00006 0.00014 2.84338 R5 2.70161 0.00002 -0.00015 0.00013 -0.00001 2.70159 R6 2.47953 -0.00004 0.00004 -0.00008 -0.00004 2.47949 R7 2.56512 -0.00002 0.00004 -0.00005 -0.00000 2.56512 R8 2.03797 0.00000 -0.00004 0.00003 -0.00001 2.03797 R9 2.72480 0.00001 -0.00005 0.00005 0.00000 2.72480 R10 2.04712 -0.00001 -0.00002 0.00000 -0.00002 2.04710 R11 2.52654 -0.00000 0.00002 -0.00002 0.00000 2.52654 R12 2.04433 0.00000 -0.00002 0.00002 0.00000 2.04433 R13 2.04570 -0.00001 -0.00002 0.00000 -0.00002 2.04568 R14 2.77569 -0.00002 -0.00008 -0.00000 -0.00008 2.77561 R15 2.78859 -0.00001 -0.00018 0.00006 -0.00012 2.78846 R16 2.05691 0.00001 -0.00004 0.00005 0.00001 2.05692 R17 2.06104 -0.00000 -0.00000 -0.00000 -0.00001 2.06103 R18 2.04700 -0.00000 -0.00003 0.00001 -0.00002 2.04698 R19 2.06009 0.00000 0.00000 0.00002 0.00002 2.06011 R20 2.05485 -0.00001 -0.00005 0.00000 -0.00005 2.05480 R21 2.05040 -0.00000 -0.00001 0.00001 0.00001 2.05041 R22 2.34249 -0.00007 0.00008 -0.00009 -0.00001 2.34248 R23 2.68827 0.00003 -0.00037 0.00030 -0.00008 2.68820 R24 2.64641 0.00000 0.00012 -0.00006 0.00005 2.64647 R25 2.63714 -0.00001 0.00009 -0.00007 0.00002 2.63716 R26 2.61757 -0.00001 -0.00004 0.00000 -0.00003 2.61753 R27 2.04352 0.00001 0.00001 0.00001 0.00001 2.04354 R28 2.64093 0.00000 0.00003 -0.00001 0.00002 2.64095 R29 2.04674 -0.00000 0.00000 -0.00000 0.00000 2.04674 R30 2.62857 0.00000 0.00001 -0.00000 0.00000 2.62857 R31 2.04697 -0.00000 0.00000 -0.00001 -0.00000 2.04697 R32 2.62690 -0.00001 -0.00001 -0.00000 -0.00001 2.62689 R33 2.04602 -0.00000 0.00001 -0.00001 0.00000 2.04603 R34 2.04626 0.00001 0.00001 0.00001 0.00002 2.04628 A1 2.00933 0.00000 0.00005 -0.00001 0.00004 2.00938 A2 1.91361 -0.00000 -0.00001 -0.00002 -0.00003 1.91358 A3 1.89272 -0.00000 -0.00004 -0.00002 -0.00006 1.89266 A4 1.87612 0.00000 0.00005 -0.00000 0.00005 1.87616 A5 1.86626 0.00000 0.00005 0.00002 0.00006 1.86632 A6 1.90332 -0.00000 -0.00011 0.00004 -0.00007 1.90326 A7 2.07447 -0.00000 0.00003 -0.00002 0.00001 2.07448 A8 2.09065 0.00001 -0.00010 0.00005 -0.00005 2.09061 A9 2.11799 -0.00001 0.00006 -0.00002 0.00004 2.11802 A10 2.10323 0.00000 -0.00003 0.00002 -0.00000 2.10322 A11 2.09676 0.00000 0.00018 -0.00011 0.00008 2.09684 A12 2.08297 -0.00000 -0.00016 0.00008 -0.00008 2.08290 A13 2.14913 -0.00001 0.00001 -0.00003 -0.00002 2.14911 A14 2.06894 0.00001 -0.00012 0.00009 -0.00003 2.06891 A15 2.06508 0.00000 0.00011 -0.00006 0.00005 2.06512 A16 2.08971 0.00001 0.00002 0.00003 0.00005 2.08976 A17 2.07878 -0.00000 0.00005 -0.00003 0.00002 2.07880 A18 2.11469 -0.00001 -0.00008 0.00000 -0.00007 2.11462 A19 2.13735 -0.00001 -0.00007 0.00002 -0.00005 2.13730 A20 2.01408 0.00001 0.00003 0.00005 0.00008 2.01415 A21 2.13155 -0.00001 0.00004 -0.00007 -0.00003 2.13153 A22 2.16890 0.00000 0.00001 -0.00000 0.00001 2.16891 A23 2.12052 -0.00000 0.00004 0.00003 0.00007 2.12059 A24 1.99368 0.00000 -0.00006 -0.00003 -0.00009 1.99359 A25 1.88398 0.00000 -0.00004 0.00000 -0.00004 1.88394 A26 1.91095 0.00000 -0.00002 0.00002 0.00000 1.91095 A27 1.94929 0.00000 0.00005 -0.00002 0.00003 1.94933 A28 1.90473 -0.00001 -0.00001 -0.00005 -0.00005 1.90468 A29 1.90576 -0.00001 0.00001 -0.00005 -0.00004 1.90572 A30 1.90856 0.00001 0.00001 0.00009 0.00010 1.90866 A31 1.92240 0.00000 -0.00001 0.00001 -0.00001 1.92239 A32 1.92677 0.00000 0.00008 -0.00001 0.00007 1.92685 A33 1.88753 -0.00000 0.00003 -0.00007 -0.00004 1.88749 A34 1.92063 -0.00000 -0.00003 0.00003 -0.00000 1.92062 A35 1.90675 -0.00000 -0.00002 0.00001 -0.00001 1.90674 A36 1.89919 0.00000 -0.00005 0.00004 -0.00001 1.89919 A37 1.95094 0.00003 0.00004 0.00005 0.00009 1.95103 A38 2.02918 -0.00002 -0.00018 0.00019 0.00001 2.02919 A39 2.17204 -0.00000 0.00012 -0.00004 0.00007 2.17211 A40 2.00817 0.00001 0.00007 -0.00001 0.00006 2.00823 A41 2.10297 -0.00001 -0.00019 0.00006 -0.00013 2.10284 A42 2.08117 0.00001 0.00011 -0.00004 0.00007 2.08124 A43 2.09181 -0.00000 -0.00012 0.00008 -0.00005 2.09176 A44 2.11020 -0.00001 0.00001 -0.00004 -0.00002 2.11018 A45 2.10078 0.00000 -0.00001 0.00002 0.00002 2.10080 A46 2.09053 -0.00001 0.00006 -0.00007 -0.00002 2.09052 A47 2.09187 0.00001 -0.00005 0.00005 0.00000 2.09187 A48 2.09891 -0.00001 -0.00002 -0.00003 -0.00004 2.09886 A49 2.09056 0.00000 -0.00000 0.00002 0.00002 2.09057 A50 2.09372 0.00001 0.00002 0.00001 0.00003 2.09375 A51 2.09020 0.00000 -0.00001 0.00001 -0.00000 2.09020 A52 2.09899 0.00001 -0.00004 0.00005 0.00001 2.09901 A53 2.09399 -0.00001 0.00005 -0.00006 -0.00001 2.09398 A54 2.09232 0.00001 0.00011 -0.00002 0.00009 2.09241 A55 2.07551 0.00000 -0.00017 0.00011 -0.00007 2.07544 A56 2.11535 -0.00001 0.00006 -0.00009 -0.00002 2.11533 D1 0.08751 -0.00000 -0.00027 -0.00021 -0.00048 0.08704 D2 -3.06728 -0.00000 -0.00036 0.00000 -0.00036 -3.06764 D3 2.20507 0.00000 -0.00018 -0.00024 -0.00041 2.20466 D4 -0.94973 0.00000 -0.00027 -0.00002 -0.00029 -0.95002 D5 -2.00163 -0.00001 -0.00034 -0.00021 -0.00055 -2.00218 D6 1.12676 -0.00001 -0.00043 0.00000 -0.00042 1.12633 D7 -0.06272 0.00000 0.00028 0.00009 0.00037 -0.06235 D8 3.10004 0.00000 0.00012 0.00011 0.00023 3.10027 D9 -2.20050 0.00000 0.00022 0.00012 0.00034 -2.20016 D10 0.96226 0.00000 0.00006 0.00015 0.00021 0.96247 D11 2.04098 0.00000 0.00030 0.00007 0.00037 2.04135 D12 -1.07945 0.00000 0.00014 0.00009 0.00023 -1.07921 D13 -2.50101 0.00000 -0.00028 0.00001 -0.00027 -2.50128 D14 1.60561 -0.00000 -0.00035 0.00002 -0.00033 1.60528 D15 -0.41805 -0.00001 -0.00038 -0.00000 -0.00038 -0.41843 D16 -0.06028 0.00000 0.00012 0.00018 0.00030 -0.05998 D17 3.10440 0.00000 0.00027 0.00016 0.00043 3.10483 D18 3.09473 0.00000 0.00021 -0.00004 0.00017 3.09490 D19 -0.02377 0.00000 0.00036 -0.00005 0.00031 -0.02347 D20 0.08404 0.00001 0.00060 -0.00005 0.00055 0.08459 D21 -3.07228 0.00000 0.00007 -0.00009 -0.00002 -3.07230 D22 -3.07109 0.00001 0.00051 0.00017 0.00068 -3.07041 D23 0.05577 0.00000 -0.00002 0.00013 0.00011 0.05587 D24 0.00133 0.00000 0.00006 -0.00002 0.00004 0.00137 D25 -3.13001 0.00000 0.00004 0.00004 0.00008 -3.12994 D26 3.12001 -0.00000 -0.00008 -0.00001 -0.00009 3.11992 D27 -0.01133 0.00000 -0.00010 0.00005 -0.00005 -0.01138 D28 0.02702 -0.00000 -0.00007 -0.00011 -0.00017 0.02685 D29 -3.11233 -0.00000 -0.00003 -0.00008 -0.00011 -3.11244 D30 -3.12480 -0.00000 -0.00005 -0.00016 -0.00021 -3.12501 D31 0.01903 -0.00000 -0.00001 -0.00014 -0.00015 0.01889 D32 0.00752 -0.00000 -0.00011 0.00006 -0.00005 0.00746 D33 3.12653 0.00000 0.00005 0.00004 0.00009 3.12662 D34 -3.13636 -0.00000 -0.00016 0.00004 -0.00012 -3.13648 D35 -0.01735 0.00000 0.00001 0.00002 0.00003 -0.01732 D36 2.37642 -0.00000 -0.00068 0.00017 -0.00051 2.37592 D37 -1.83523 -0.00001 -0.00073 0.00013 -0.00059 -1.83582 D38 0.28129 0.00000 -0.00070 0.00025 -0.00045 0.28084 D39 -0.75139 0.00000 -0.00018 0.00021 0.00003 -0.75136 D40 1.32014 -0.00000 -0.00023 0.00017 -0.00006 1.32008 D41 -2.84653 0.00001 -0.00020 0.00028 0.00009 -2.84644 D42 -1.24853 -0.00000 -0.00184 -0.00008 -0.00191 -1.25045 D43 0.87603 -0.00000 -0.00183 -0.00005 -0.00188 0.87415 D44 2.95202 -0.00000 -0.00182 -0.00005 -0.00187 2.95015 D45 1.87971 -0.00001 -0.00232 -0.00011 -0.00243 1.87728 D46 -2.27892 -0.00001 -0.00231 -0.00008 -0.00240 -2.28131 D47 -0.20292 -0.00001 -0.00231 -0.00008 -0.00239 -0.20531 D48 -3.10377 -0.00001 0.00011 -0.00026 -0.00015 -3.10392 D49 0.06449 -0.00001 -0.00153 0.00011 -0.00143 0.06307 D50 -3.07977 -0.00000 -0.00135 0.00013 -0.00123 -3.08100 D51 -3.13968 0.00000 0.00012 0.00000 0.00012 -3.13956 D52 0.00504 -0.00000 -0.00002 0.00001 -0.00001 0.00503 D53 0.00472 -0.00000 -0.00007 -0.00002 -0.00009 0.00463 D54 -3.13375 -0.00000 -0.00021 -0.00001 -0.00022 -3.13396 D55 3.13753 0.00000 -0.00002 0.00001 -0.00001 3.13752 D56 -0.00234 -0.00000 -0.00001 -0.00003 -0.00003 -0.00238 D57 -0.00661 0.00000 0.00015 0.00002 0.00018 -0.00644 D58 3.13669 0.00000 0.00017 -0.00001 0.00016 3.13685 D59 -0.00025 -0.00000 -0.00003 -0.00000 -0.00004 -0.00028 D60 -3.13969 -0.00000 -0.00013 0.00004 -0.00009 -3.13979 D61 3.13819 0.00000 0.00011 -0.00001 0.00009 3.13828 D62 -0.00126 0.00000 0.00001 0.00002 0.00003 -0.00123 D63 -0.00234 0.00000 0.00006 0.00002 0.00007 -0.00227 D64 -3.14087 0.00000 -0.00002 0.00001 -0.00001 -3.14087 D65 3.13710 0.00000 0.00015 -0.00002 0.00013 3.13724 D66 -0.00142 0.00000 0.00008 -0.00002 0.00005 -0.00137 D67 0.00046 0.00000 0.00003 -0.00001 0.00002 0.00047 D68 -3.13916 -0.00000 -0.00005 -0.00001 -0.00006 -3.13922 D69 3.13898 0.00000 0.00010 -0.00001 0.00009 3.13907 D70 -0.00064 0.00000 0.00003 -0.00000 0.00002 -0.00062 D71 0.00399 -0.00000 -0.00013 -0.00001 -0.00014 0.00385 D72 -3.13936 -0.00000 -0.00015 0.00003 -0.00012 -3.13948 D73 -3.13957 -0.00000 -0.00005 -0.00001 -0.00007 -3.13964 D74 0.00026 -0.00000 -0.00007 0.00002 -0.00005 0.00022 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.006418 0.001800 NO RMS Displacement 0.001385 0.001200 NO Predicted change in Energy=-6.588698D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017163 -0.010031 -0.015701 2 6 0 -0.001240 0.014775 1.500873 3 6 0 1.242234 0.045060 2.205625 4 6 0 2.418370 -0.018603 1.530944 5 6 0 2.498754 -0.116973 0.094646 6 6 0 1.377607 -0.117802 -0.633752 7 1 0 1.393336 -0.176171 -1.714589 8 1 0 3.470887 -0.191199 -0.374151 9 1 0 3.341521 -0.004247 2.097584 10 1 0 1.253053 0.097323 3.282748 11 7 0 -1.147842 0.023044 2.138695 12 6 0 -2.458365 -0.092714 1.485648 13 1 0 -3.062269 -0.787425 2.066555 14 1 0 -2.946723 0.882425 1.474416 15 1 0 -2.368842 -0.461152 0.470957 16 6 0 -1.211607 0.134119 3.608718 17 1 0 -0.871512 -0.793051 4.070396 18 1 0 -0.602861 0.966868 3.952661 19 1 0 -2.243833 0.315823 3.889395 20 1 0 -0.576982 -0.856611 -0.377416 21 7 0 -0.593203 1.269425 -0.520110 22 7 0 -1.263435 1.086032 -1.546625 23 6 0 -1.846195 2.243636 -2.133090 24 6 0 -1.649213 3.550733 -1.670536 25 6 0 -2.273031 4.600925 -2.323650 26 6 0 -3.089400 4.358682 -3.431782 27 6 0 -3.280728 3.059617 -3.890749 28 6 0 -2.656818 1.999917 -3.242583 29 1 0 -2.787960 0.979770 -3.581196 30 1 0 -3.911408 2.872004 -4.750578 31 1 0 -3.572103 5.187121 -3.935792 32 1 0 -2.125330 5.615410 -1.974248 33 1 0 -1.013289 3.728511 -0.814144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516889 0.000000 3 C 2.537346 1.429622 0.000000 4 C 2.856218 2.420027 1.357403 0.000000 5 C 2.486344 2.871377 2.461976 1.441905 0.000000 6 C 1.498136 2.544686 2.847264 2.403942 1.336988 7 H 2.192640 3.510057 3.929357 3.407199 2.121034 8 H 3.476998 3.951431 3.417302 2.183339 1.081815 9 H 3.939209 3.395656 2.102644 1.083280 2.175942 10 H 3.524020 2.180629 1.078445 2.107183 3.429531 11 N 2.449440 1.312090 2.391114 3.617867 4.182751 12 C 2.896398 2.459521 3.772503 4.877508 5.148641 13 H 3.797767 3.214563 4.386470 5.560159 5.938258 14 H 3.435338 3.070730 4.333959 5.440521 5.705767 15 H 2.476563 2.625409 4.037968 4.923090 4.894237 16 C 3.829761 2.433565 2.828063 4.185356 5.116495 17 H 4.254299 2.830619 2.940701 4.227518 5.255698 18 H 4.133602 2.698091 2.703006 3.995461 5.067446 19 H 4.524164 3.290119 3.880858 5.235481 6.089299 20 H 1.095694 2.149131 3.285522 3.649141 3.198447 21 N 1.504653 2.451314 3.506783 3.864636 3.443868 22 N 2.277062 3.468137 4.630483 4.924158 4.277272 23 C 3.610325 4.645145 5.761647 6.060477 5.423455 24 C 4.265481 5.027590 5.972841 6.287676 5.811503 25 C 5.642032 6.389115 7.323068 7.629363 7.132787 26 C 6.356571 7.262049 8.315692 8.609576 7.980893 27 C 5.942627 7.006832 8.167650 8.446888 7.705616 28 C 4.647885 5.787337 6.979043 7.253863 6.496018 29 H 4.643401 5.875751 7.113609 7.364550 6.531769 30 H 6.794031 7.907833 9.107162 9.374392 8.573236 31 H 7.433730 8.310329 9.345354 9.636936 9.012944 32 H 6.330227 6.924980 7.735672 8.041995 7.650013 33 H 3.959298 4.491702 5.270123 5.596123 5.286596 6 7 8 9 10 6 C 0.000000 7 H 1.082526 0.000000 8 H 2.110592 2.472492 0.000000 9 H 3.366014 4.284583 2.482169 0.000000 10 H 3.924381 5.006781 4.286600 2.403462 0.000000 11 N 3.752892 4.620072 5.262409 4.489635 2.660578 12 C 4.382598 5.008400 6.214867 5.832750 4.127991 13 H 5.239518 5.875635 6.999618 6.451578 4.569892 14 H 4.913721 5.488760 6.764287 6.380951 4.639458 15 H 3.920989 4.360253 5.906735 5.955075 4.619111 16 C 4.976550 5.934610 6.155877 4.799338 2.486395 17 H 5.257710 6.243086 6.242808 4.718458 2.434529 18 H 5.112138 6.116295 6.054572 4.465706 2.156226 19 H 5.810484 6.698932 7.147931 5.874454 3.555837 20 H 2.105224 2.476526 4.102198 4.712411 4.201883 21 N 2.412759 2.731824 4.321059 4.894550 4.386823 22 N 3.042640 2.946150 5.041807 5.972821 5.534718 23 C 4.268173 4.065116 6.106852 7.061443 6.598735 24 C 4.867722 4.811326 6.472874 7.193334 6.699569 25 C 6.200750 6.052590 7.730304 8.501654 8.009208 26 C 6.915348 6.603678 8.549146 9.537599 9.060960 27 C 6.511844 6.087107 8.277595 9.439364 8.988294 28 C 5.250459 4.844985 7.111798 8.277327 7.841359 29 H 5.219582 4.722675 7.129479 8.413523 8.013878 30 H 7.338997 6.830001 9.112333 10.381481 9.945092 31 H 7.971532 7.638995 9.550672 10.542777 10.064567 32 H 6.851075 6.781655 8.221598 8.834412 8.336593 33 H 4.532444 4.674311 5.972065 6.432420 5.925062 11 12 13 14 15 11 N 0.000000 12 C 1.468788 0.000000 13 H 2.080167 1.088474 0.000000 14 H 2.101374 1.090650 1.775494 0.000000 15 H 2.122883 1.083216 1.770092 1.773718 0.000000 16 C 1.475592 2.472506 2.579236 2.850585 3.396922 17 H 2.115146 3.112796 2.968978 3.721940 3.912559 18 H 2.116195 3.263704 3.561409 3.412114 4.156945 19 H 2.086113 2.447637 2.282486 2.578220 3.507853 20 H 2.725892 2.755748 3.486320 3.474075 2.021605 21 N 2.988366 3.058973 4.125258 3.109173 2.670206 22 N 3.837302 3.465830 4.449799 3.464333 2.772425 23 C 4.864861 4.350695 5.320074 4.009758 3.790791 24 C 5.215957 4.887836 5.897643 4.323670 4.604246 25 C 6.491191 6.047756 6.995078 5.357836 5.783047 26 C 7.321039 6.662901 7.530927 6.014606 6.243507 27 C 7.079843 6.286424 7.094852 5.799717 5.679070 28 C 5.928169 5.174423 6.010042 4.856224 4.464322 29 H 6.026812 5.189582 5.924130 5.059041 4.321095 30 H 7.950846 7.056303 7.783686 6.606027 6.383876 31 H 8.333314 7.649124 8.484298 6.942036 7.264315 32 H 7.010445 6.683149 7.629039 5.913469 6.554612 33 H 4.740026 4.688182 5.735017 4.132297 4.587187 16 17 18 19 20 16 C 0.000000 17 H 1.090164 0.000000 18 H 1.087354 1.784195 0.000000 19 H 1.085028 1.773592 1.766536 0.000000 20 H 4.156147 4.458006 4.698438 4.728495 0.000000 21 N 4.326495 5.040239 4.483003 4.803922 2.130881 22 N 5.242746 5.935948 5.540100 5.577160 2.368993 23 C 6.149888 6.975294 6.341324 6.336001 3.782172 24 C 6.303592 7.240966 6.276270 6.459958 4.716622 25 C 7.501464 8.481926 7.442306 7.547508 6.037310 26 C 8.422688 9.367073 8.498075 8.405910 6.545279 27 C 8.311546 9.166636 8.548079 8.314698 5.915285 28 C 7.246390 8.029176 7.553640 7.339744 4.549138 29 H 7.409108 8.084710 7.844350 7.519749 4.304059 30 H 9.201237 10.024131 9.503810 9.163188 6.644209 31 H 9.382132 10.351556 9.426274 9.312755 7.626237 32 H 7.877115 8.898211 7.684732 7.904554 6.843560 33 H 5.702691 6.657579 5.524270 5.940030 4.626493 21 22 23 24 25 21 N 0.000000 22 N 1.239587 0.000000 23 C 2.262914 1.422532 0.000000 24 C 2.764599 2.497786 1.400451 0.000000 25 C 4.144089 3.738653 2.403189 1.385139 0.000000 26 C 4.924667 4.195021 2.775893 2.414312 1.397532 27 C 4.667846 3.668710 2.411032 2.798639 2.418033 28 C 3.493420 2.377599 1.395523 2.427269 2.785135 29 H 3.777711 2.544592 2.140394 3.399591 3.867730 30 H 5.610312 4.524022 3.392816 3.881348 3.400504 31 H 5.990749 5.277974 3.859094 3.392147 2.151794 32 H 4.832134 4.630442 3.387036 2.140519 1.083087 33 H 2.511978 2.753507 2.153649 1.081393 2.150968 26 27 28 29 30 26 C 0.000000 27 C 1.390981 0.000000 28 C 2.405556 1.390089 0.000000 29 H 3.395620 2.159724 1.082846 0.000000 30 H 2.150613 1.082711 2.146761 2.492015 0.000000 31 H 1.083209 2.147837 3.387707 4.294464 2.477655 32 H 2.152487 3.397057 3.868197 4.950810 4.292361 33 H 3.399909 3.879974 3.403902 4.285045 4.962682 31 32 33 31 H 0.000000 32 H 2.474720 0.000000 33 H 4.291825 2.478480 0.000000 Stoichiometry C14H16N3(1+) Framework group C1[X(C14H16N3)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272308 -0.584886 -0.694413 2 6 0 -2.334675 0.284795 -0.049445 3 6 0 -3.409419 -0.344877 0.652167 4 6 0 -3.515054 -1.697875 0.680116 5 6 0 -2.577288 -2.575355 0.024591 6 6 0 -1.528153 -2.059330 -0.623922 7 1 0 -0.793266 -2.682289 -1.117607 8 1 0 -2.739262 -3.644171 0.066075 9 1 0 -4.348179 -2.141085 1.212059 10 1 0 -4.157331 0.253912 1.147265 11 7 0 -2.245235 1.591290 -0.131008 12 6 0 -1.219942 2.303372 -0.904992 13 1 0 -1.708870 3.112344 -1.444705 14 1 0 -0.477982 2.724286 -0.225400 15 1 0 -0.727248 1.649123 -1.613912 16 6 0 -3.208384 2.474340 0.554511 17 1 0 -4.177543 2.430689 0.057235 18 1 0 -3.311433 2.185457 1.597711 19 1 0 -2.828117 3.489505 0.508440 20 1 0 -1.170590 -0.318407 -1.752330 21 7 0 0.036812 -0.333425 0.003406 22 7 0 0.991981 -0.362196 -0.786152 23 6 0 2.283802 -0.182716 -0.218189 24 6 0 2.535197 -0.053085 1.153401 25 6 0 3.838561 0.120165 1.589103 26 6 0 4.890625 0.164725 0.670260 27 6 0 4.638146 0.032639 -0.691223 28 6 0 3.333365 -0.143705 -1.137090 29 1 0 3.110492 -0.250935 -2.191312 30 1 0 5.453348 0.064940 -1.403028 31 1 0 5.906345 0.299936 1.021502 32 1 0 4.042987 0.219653 2.648060 33 1 0 1.714899 -0.091893 1.856976 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8908372 0.2487004 0.2198313 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 589 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 842 primitive gaussians, 589 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1122.2597056955 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 1.22D-06 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/556585/Gau-30234.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000497 0.000011 0.000032 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. Inv3: Mode=1 IEnd= 18022203. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 693. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1721 764. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 818. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2228 205. Error on total polarization charges = 0.01585 SCF Done: E(RB3LYP) = -707.339221734 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036090 -0.000022114 0.000001433 2 6 -0.000049025 0.000001359 -0.000004705 3 6 0.000039613 -0.000002922 -0.000003793 4 6 -0.000009343 0.000000157 0.000018184 5 6 -0.000007831 -0.000007460 -0.000009975 6 6 -0.000021034 -0.000005841 0.000005314 7 1 0.000003161 -0.000003581 -0.000000912 8 1 0.000001442 -0.000003941 -0.000003432 9 1 0.000003415 -0.000009040 -0.000006810 10 1 -0.000006799 -0.000002737 0.000003548 11 7 0.000024624 0.000006806 -0.000013501 12 6 0.000005879 0.000012358 -0.000003042 13 1 -0.000010908 -0.000000034 0.000005082 14 1 -0.000003300 0.000000781 0.000004027 15 1 -0.000004966 -0.000004757 0.000005197 16 6 -0.000000048 0.000010614 0.000010101 17 1 -0.000002731 -0.000002086 0.000004430 18 1 0.000004080 -0.000000884 0.000000461 19 1 0.000000165 0.000007590 0.000002746 20 1 -0.000005566 -0.000004906 0.000001804 21 7 -0.000056713 0.000026555 -0.000071628 22 7 0.000061421 -0.000037765 0.000076822 23 6 -0.000039964 0.000065052 -0.000038373 24 6 0.000006564 -0.000019488 0.000003938 25 6 -0.000000140 -0.000001020 -0.000006844 26 6 0.000003326 0.000001499 0.000000732 27 6 0.000000698 0.000004491 0.000000995 28 6 0.000014810 -0.000008002 0.000020741 29 1 -0.000007697 0.000000481 -0.000006090 30 1 0.000001328 -0.000004419 0.000001934 31 1 0.000004538 -0.000000201 -0.000000432 32 1 0.000009461 -0.000001672 0.000001260 33 1 0.000005455 0.000005129 0.000000788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076822 RMS 0.000019555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074245 RMS 0.000009007 Search for a local minimum. Step number 9 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= 3.54D-07 DEPred=-6.59D-08 R=-5.37D+00 Trust test=-5.37D+00 RLast= 6.01D-03 DXMaxT set to 9.08D-02 ITU= -1 -1 0 1 1 1 1 1 0 Eigenvalues --- 0.00129 0.00223 0.00748 0.00792 0.01282 Eigenvalues --- 0.01351 0.01517 0.01747 0.01863 0.01984 Eigenvalues --- 0.02013 0.02098 0.02155 0.02156 0.02178 Eigenvalues --- 0.02189 0.02206 0.02218 0.02229 0.02242 Eigenvalues --- 0.02254 0.02433 0.02798 0.05146 0.05245 Eigenvalues --- 0.06798 0.07207 0.07355 0.07626 0.07684 Eigenvalues --- 0.08441 0.15613 0.15737 0.15948 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16012 0.16019 0.16128 0.16186 Eigenvalues --- 0.17189 0.18102 0.21047 0.21681 0.22009 Eigenvalues --- 0.22059 0.22202 0.23320 0.24677 0.24948 Eigenvalues --- 0.25102 0.25966 0.26969 0.30562 0.32357 Eigenvalues --- 0.32970 0.34228 0.34659 0.34707 0.34821 Eigenvalues --- 0.34940 0.35194 0.35353 0.35493 0.35577 Eigenvalues --- 0.35617 0.35644 0.35653 0.35663 0.35700 Eigenvalues --- 0.35754 0.35812 0.36249 0.37758 0.38372 Eigenvalues --- 0.41186 0.42705 0.43251 0.45969 0.46154 Eigenvalues --- 0.46833 0.47338 0.49478 0.50419 0.53076 Eigenvalues --- 0.55858 0.64105 0.88789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.75432907D-08. DIIS inversion failure, remove point 9. 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 9 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 6 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.10233 0.00000 0.40589 0.49177 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00279351 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86651 0.00001 0.00005 -0.00003 0.00002 2.86653 R2 2.83107 -0.00001 -0.00000 -0.00009 -0.00010 2.83097 R3 2.07056 0.00000 0.00006 -0.00005 0.00001 2.07057 R4 2.84338 0.00003 0.00008 0.00011 0.00019 2.84357 R5 2.70159 0.00003 0.00022 -0.00013 0.00009 2.70169 R6 2.47949 -0.00001 -0.00006 0.00003 -0.00003 2.47946 R7 2.56512 -0.00001 -0.00007 0.00003 -0.00003 2.56509 R8 2.03797 0.00000 0.00005 -0.00004 0.00001 2.03797 R9 2.72480 0.00001 0.00008 -0.00006 0.00002 2.72483 R10 2.04710 0.00000 0.00003 -0.00003 -0.00000 2.04710 R11 2.52654 -0.00000 -0.00002 0.00001 -0.00001 2.52653 R12 2.04433 0.00000 0.00003 -0.00002 0.00001 2.04435 R13 2.04568 0.00000 0.00003 -0.00003 -0.00000 2.04567 R14 2.77561 0.00001 0.00013 -0.00014 -0.00001 2.77560 R15 2.78846 0.00001 0.00032 -0.00034 -0.00003 2.78844 R16 2.05692 0.00001 0.00004 0.00002 0.00006 2.05697 R17 2.06103 -0.00000 0.00001 -0.00002 -0.00002 2.06101 R18 2.04698 -0.00000 0.00004 -0.00005 -0.00001 2.04697 R19 2.06011 0.00000 -0.00003 0.00008 0.00005 2.06016 R20 2.05480 -0.00000 0.00012 -0.00019 -0.00007 2.05473 R21 2.05041 0.00000 -0.00002 0.00005 0.00003 2.05043 R22 2.34248 -0.00007 -0.00020 0.00004 -0.00016 2.34232 R23 2.68820 0.00004 0.00057 -0.00046 0.00011 2.68830 R24 2.64647 -0.00001 -0.00020 0.00018 -0.00002 2.64645 R25 2.63716 -0.00002 -0.00015 0.00009 -0.00007 2.63709 R26 2.61753 -0.00000 0.00006 -0.00007 -0.00001 2.61752 R27 2.04354 0.00000 0.00000 0.00001 0.00002 2.04355 R28 2.64095 -0.00000 -0.00005 0.00006 0.00001 2.64096 R29 2.04674 -0.00000 -0.00000 0.00001 0.00000 2.04674 R30 2.62857 0.00000 0.00000 0.00000 0.00000 2.62857 R31 2.04697 -0.00000 -0.00001 0.00000 -0.00001 2.04696 R32 2.62689 -0.00000 0.00001 -0.00001 0.00000 2.62689 R33 2.04603 -0.00000 -0.00001 0.00001 -0.00000 2.04602 R34 2.04628 0.00000 -0.00001 0.00002 0.00001 2.04630 A1 2.00938 0.00000 -0.00006 0.00013 0.00007 2.00945 A2 1.91358 -0.00000 0.00002 -0.00007 -0.00006 1.91353 A3 1.89266 0.00000 0.00008 -0.00011 -0.00003 1.89263 A4 1.87616 -0.00000 -0.00002 0.00002 -0.00000 1.87616 A5 1.86632 -0.00000 -0.00006 0.00013 0.00007 1.86639 A6 1.90326 -0.00000 0.00005 -0.00011 -0.00006 1.90320 A7 2.07448 -0.00001 -0.00005 -0.00000 -0.00005 2.07443 A8 2.09061 0.00002 0.00022 -0.00017 0.00005 2.09065 A9 2.11802 -0.00001 -0.00017 0.00017 0.00000 2.11803 A10 2.10322 0.00000 0.00004 -0.00000 0.00003 2.10326 A11 2.09684 -0.00001 -0.00028 0.00022 -0.00007 2.09677 A12 2.08290 0.00001 0.00025 -0.00023 0.00003 2.08292 A13 2.14911 -0.00000 -0.00003 0.00000 -0.00003 2.14908 A14 2.06891 0.00001 0.00019 -0.00013 0.00006 2.06897 A15 2.06512 -0.00000 -0.00015 0.00012 -0.00003 2.06509 A16 2.08976 0.00000 -0.00002 0.00006 0.00003 2.08979 A17 2.07880 -0.00000 -0.00008 0.00008 -0.00000 2.07880 A18 2.11462 -0.00000 0.00010 -0.00013 -0.00003 2.11459 A19 2.13730 0.00000 0.00010 -0.00010 -0.00001 2.13730 A20 2.01415 0.00000 -0.00002 0.00010 0.00009 2.01424 A21 2.13153 -0.00001 -0.00008 0.00001 -0.00008 2.13145 A22 2.16891 0.00001 -0.00003 0.00009 0.00007 2.16898 A23 2.12059 -0.00000 -0.00023 0.00038 0.00015 2.12075 A24 1.99359 -0.00001 0.00027 -0.00050 -0.00023 1.99337 A25 1.88394 0.00000 0.00012 -0.00017 -0.00005 1.88389 A26 1.91095 0.00000 0.00008 -0.00003 0.00005 1.91100 A27 1.94933 0.00000 -0.00010 0.00016 0.00006 1.94939 A28 1.90468 -0.00001 -0.00000 -0.00010 -0.00010 1.90458 A29 1.90572 -0.00001 -0.00009 -0.00000 -0.00009 1.90563 A30 1.90866 0.00000 -0.00002 0.00014 0.00012 1.90877 A31 1.92239 0.00000 0.00007 -0.00011 -0.00005 1.92234 A32 1.92685 0.00000 -0.00021 0.00032 0.00011 1.92696 A33 1.88749 0.00000 0.00005 -0.00011 -0.00005 1.88743 A34 1.92062 -0.00000 -0.00000 0.00003 0.00003 1.92065 A35 1.90674 -0.00000 -0.00000 -0.00001 -0.00001 1.90673 A36 1.89919 -0.00000 0.00010 -0.00013 -0.00002 1.89916 A37 1.95103 -0.00001 -0.00003 -0.00011 -0.00014 1.95089 A38 2.02919 -0.00002 -0.00002 -0.00011 -0.00013 2.02906 A39 2.17211 -0.00001 -0.00026 0.00022 -0.00003 2.17208 A40 2.00823 -0.00000 -0.00007 0.00008 0.00001 2.00824 A41 2.10284 0.00001 0.00033 -0.00031 0.00002 2.10287 A42 2.08124 -0.00001 -0.00017 0.00016 -0.00001 2.08123 A43 2.09176 0.00001 0.00019 -0.00015 0.00005 2.09181 A44 2.11018 -0.00000 -0.00002 -0.00002 -0.00004 2.11014 A45 2.10080 -0.00000 -0.00001 0.00002 0.00001 2.10081 A46 2.09052 -0.00001 -0.00009 0.00003 -0.00006 2.09046 A47 2.09187 0.00001 0.00010 -0.00005 0.00004 2.09192 A48 2.09886 -0.00000 0.00004 -0.00007 -0.00003 2.09883 A49 2.09057 0.00000 0.00000 0.00001 0.00001 2.09058 A50 2.09375 0.00000 -0.00004 0.00006 0.00002 2.09377 A51 2.09020 0.00000 0.00002 -0.00000 0.00001 2.09021 A52 2.09901 0.00001 0.00007 -0.00002 0.00005 2.09906 A53 2.09398 -0.00001 -0.00009 0.00002 -0.00007 2.09391 A54 2.09241 -0.00001 -0.00020 0.00019 -0.00001 2.09241 A55 2.07544 0.00001 0.00030 -0.00022 0.00007 2.07551 A56 2.11533 -0.00001 -0.00009 0.00003 -0.00007 2.11527 D1 0.08704 -0.00000 0.00045 -0.00114 -0.00069 0.08635 D2 -3.06764 -0.00000 0.00039 -0.00105 -0.00066 -3.06829 D3 2.20466 -0.00000 0.00039 -0.00107 -0.00068 2.20397 D4 -0.95002 -0.00000 0.00033 -0.00099 -0.00065 -0.95067 D5 -2.00218 -0.00000 0.00051 -0.00131 -0.00080 -2.00298 D6 1.12633 -0.00000 0.00045 -0.00122 -0.00077 1.12556 D7 -0.06235 -0.00000 -0.00039 0.00085 0.00046 -0.06189 D8 3.10027 0.00000 -0.00012 0.00048 0.00037 3.10064 D9 -2.20016 0.00000 -0.00035 0.00084 0.00048 -2.19967 D10 0.96247 0.00000 -0.00008 0.00047 0.00039 0.96286 D11 2.04135 0.00000 -0.00037 0.00088 0.00051 2.04186 D12 -1.07921 0.00000 -0.00010 0.00052 0.00042 -1.07879 D13 -2.50128 -0.00000 -0.00021 -0.00155 -0.00176 -2.50303 D14 1.60528 -0.00000 -0.00015 -0.00172 -0.00186 1.60342 D15 -0.41843 -0.00000 -0.00011 -0.00176 -0.00187 -0.42030 D16 -0.05998 0.00000 -0.00027 0.00071 0.00044 -0.05955 D17 3.10483 0.00000 -0.00063 0.00130 0.00067 3.10550 D18 3.09490 0.00000 -0.00021 0.00062 0.00041 3.09531 D19 -0.02347 0.00000 -0.00057 0.00121 0.00064 -0.02283 D20 0.08459 0.00000 -0.00121 0.00214 0.00093 0.08553 D21 -3.07230 0.00000 -0.00006 0.00030 0.00025 -3.07205 D22 -3.07041 0.00000 -0.00127 0.00223 0.00096 -3.06945 D23 0.05587 0.00000 -0.00012 0.00039 0.00028 0.05615 D24 0.00137 0.00000 -0.00002 0.00012 0.00010 0.00147 D25 -3.12994 0.00000 -0.00008 0.00027 0.00020 -3.12974 D26 3.11992 -0.00000 0.00032 -0.00046 -0.00013 3.11979 D27 -0.01138 0.00000 0.00027 -0.00031 -0.00003 -0.01142 D28 0.02685 -0.00000 0.00011 -0.00046 -0.00035 0.02650 D29 -3.11244 -0.00000 -0.00004 -0.00025 -0.00030 -3.11274 D30 -3.12501 -0.00000 0.00016 -0.00061 -0.00045 -3.12546 D31 0.01889 -0.00000 0.00001 -0.00041 -0.00039 0.01849 D32 0.00746 0.00000 0.00012 -0.00008 0.00004 0.00750 D33 3.12662 0.00000 -0.00017 0.00031 0.00014 3.12676 D34 -3.13648 0.00000 0.00027 -0.00029 -0.00002 -3.13650 D35 -0.01732 0.00000 -0.00002 0.00010 0.00008 -0.01724 D36 2.37592 0.00000 0.00133 -0.00148 -0.00015 2.37577 D37 -1.83582 -0.00000 0.00145 -0.00172 -0.00027 -1.83609 D38 0.28084 0.00000 0.00141 -0.00146 -0.00004 0.28080 D39 -0.75136 0.00000 0.00025 0.00023 0.00048 -0.75088 D40 1.32008 -0.00000 0.00037 -0.00001 0.00036 1.32045 D41 -2.84644 0.00001 0.00034 0.00025 0.00059 -2.84585 D42 -1.25045 -0.00000 0.00466 -0.00796 -0.00330 -1.25375 D43 0.87415 -0.00000 0.00456 -0.00778 -0.00323 0.87092 D44 2.95015 -0.00000 0.00459 -0.00782 -0.00323 2.94692 D45 1.87728 -0.00000 0.00570 -0.00962 -0.00392 1.87336 D46 -2.28131 -0.00000 0.00560 -0.00945 -0.00384 -2.28515 D47 -0.20531 -0.00000 0.00563 -0.00948 -0.00384 -0.20915 D48 -3.10392 -0.00000 -0.00006 0.00030 0.00024 -3.10368 D49 0.06307 -0.00000 0.00380 -0.00580 -0.00200 0.06107 D50 -3.08100 -0.00000 0.00334 -0.00519 -0.00186 -3.08285 D51 -3.13956 -0.00000 -0.00030 0.00036 0.00006 -3.13950 D52 0.00503 -0.00000 0.00001 -0.00005 -0.00003 0.00500 D53 0.00463 -0.00000 0.00019 -0.00028 -0.00009 0.00454 D54 -3.13396 0.00000 0.00050 -0.00068 -0.00018 -3.13415 D55 3.13752 0.00000 0.00003 0.00002 0.00005 3.13757 D56 -0.00238 0.00000 0.00005 -0.00007 -0.00002 -0.00240 D57 -0.00644 0.00000 -0.00041 0.00060 0.00019 -0.00625 D58 3.13685 -0.00000 -0.00039 0.00051 0.00012 3.13697 D59 -0.00028 0.00000 0.00010 -0.00015 -0.00004 -0.00032 D60 -3.13979 0.00000 0.00028 -0.00037 -0.00009 -3.13988 D61 3.13828 -0.00000 -0.00021 0.00026 0.00005 3.13833 D62 -0.00123 -0.00000 -0.00003 0.00003 0.00001 -0.00122 D63 -0.00227 -0.00000 -0.00017 0.00024 0.00007 -0.00220 D64 -3.14087 0.00000 0.00003 -0.00002 0.00001 -3.14087 D65 3.13724 -0.00000 -0.00035 0.00047 0.00012 3.13735 D66 -0.00137 -0.00000 -0.00015 0.00021 0.00005 -0.00132 D67 0.00047 0.00000 -0.00005 0.00008 0.00003 0.00050 D68 -3.13922 0.00000 0.00014 -0.00018 -0.00004 -3.13926 D69 3.13907 -0.00000 -0.00025 0.00034 0.00009 3.13917 D70 -0.00062 0.00000 -0.00006 0.00008 0.00003 -0.00059 D71 0.00385 -0.00000 0.00034 -0.00050 -0.00016 0.00369 D72 -3.13948 0.00000 0.00032 -0.00041 -0.00009 -3.13957 D73 -3.13964 -0.00000 0.00015 -0.00024 -0.00009 -3.13973 D74 0.00022 0.00000 0.00013 -0.00015 -0.00002 0.00020 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.010889 0.001800 NO RMS Displacement 0.002794 0.001200 NO Predicted change in Energy=-1.485073D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016443 -0.010120 -0.015544 2 6 0 -0.001186 0.014798 1.501049 3 6 0 1.242737 0.044358 2.205137 4 6 0 2.418476 -0.019569 1.529825 5 6 0 2.498026 -0.117403 0.093434 6 6 0 1.376489 -0.117843 -0.634356 7 1 0 1.391706 -0.175934 -1.715213 8 1 0 3.469886 -0.191606 -0.375948 9 1 0 3.341960 -0.005955 2.095938 10 1 0 1.254110 0.096064 3.282286 11 7 0 -1.147417 0.023790 2.139490 12 6 0 -2.458359 -0.092352 1.487363 13 1 0 -3.061924 -0.786605 2.069224 14 1 0 -2.946738 0.882764 1.475794 15 1 0 -2.369586 -0.461650 0.472928 16 6 0 -1.210546 0.135304 3.609492 17 1 0 -0.873846 -0.793116 4.071212 18 1 0 -0.598741 0.965806 3.953325 19 1 0 -2.242083 0.320841 3.890250 20 1 0 -0.577852 -0.856784 -0.376836 21 7 0 -0.594464 1.269287 -0.519725 22 7 0 -1.263479 1.085905 -1.546933 23 6 0 -1.846337 2.243530 -2.133394 24 6 0 -1.652380 3.550248 -1.668531 25 6 0 -2.275990 4.600457 -2.321800 26 6 0 -3.089130 4.358618 -3.432397 27 6 0 -3.277462 3.059907 -3.893601 28 6 0 -2.653823 2.000181 -3.245211 29 1 0 -2.782785 0.980323 -3.585547 30 1 0 -3.905646 2.872519 -4.755303 31 1 0 -3.571691 5.187074 -3.936508 32 1 0 -2.130646 5.614637 -1.970528 33 1 0 -1.018983 3.727769 -0.810204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516901 0.000000 3 C 2.537359 1.429671 0.000000 4 C 2.856225 2.420077 1.357385 0.000000 5 C 2.486291 2.871397 2.461951 1.441915 0.000000 6 C 1.498085 2.544708 2.847265 2.403971 1.336983 7 H 2.192650 3.510109 3.929359 3.407195 2.120984 8 H 3.476938 3.951463 3.417290 2.183353 1.081821 9 H 3.939218 3.395725 2.102663 1.083278 2.175929 10 H 3.524029 2.180637 1.078449 2.107187 3.429529 11 N 2.449468 1.312072 2.391144 3.617895 4.182767 12 C 2.896573 2.459546 3.772532 4.877562 5.148729 13 H 3.798096 3.214527 4.386238 5.560043 5.938402 14 H 3.435371 3.070876 4.334348 5.440832 5.705849 15 H 2.477018 2.625520 4.038004 4.923211 4.894504 16 C 3.829823 2.433640 2.828265 4.185547 5.116643 17 H 4.255265 2.831960 2.943387 4.230414 5.258215 18 H 4.133135 2.697247 2.701161 3.993483 5.065774 19 H 4.523904 3.289919 3.880725 5.235294 6.089048 20 H 1.095700 2.149105 3.285299 3.648872 3.198260 21 N 1.504755 2.451377 3.507225 3.865179 3.444178 22 N 2.276976 3.468551 4.630763 4.923953 4.276409 23 C 3.610287 4.645536 5.762082 6.060481 5.422754 24 C 4.265390 5.027135 5.973129 6.288477 5.812233 25 C 5.641939 6.388832 7.323430 7.630050 7.133217 26 C 6.356519 7.262441 8.316231 8.609639 7.980135 27 C 5.942574 7.007775 8.168251 8.446326 7.703765 28 C 4.647835 5.788368 6.979592 7.253177 6.494017 29 H 4.643444 5.877329 7.114273 7.363419 6.528925 30 H 6.793945 7.909065 9.107802 9.373448 8.570700 31 H 7.433672 8.310715 9.345911 9.637014 9.012180 32 H 6.330074 6.924207 7.735884 8.043088 7.651198 33 H 3.959217 4.490429 5.270215 5.597714 5.288786 6 7 8 9 10 6 C 0.000000 7 H 1.082523 0.000000 8 H 2.110575 2.472389 0.000000 9 H 3.366022 4.284536 2.482146 0.000000 10 H 3.924387 5.006786 4.286618 2.403528 0.000000 11 N 3.752917 4.620148 5.262443 4.489687 2.660553 12 C 4.382739 5.008640 6.214971 5.832797 4.127914 13 H 5.239857 5.876198 6.999816 6.451346 4.569330 14 H 4.913679 5.488667 6.764339 6.381389 4.639983 15 H 3.921397 4.360838 5.907025 5.955130 4.618952 16 C 4.976654 5.934734 6.156058 4.799595 2.486591 17 H 5.259503 6.244706 6.245563 4.721690 2.437467 18 H 5.111032 6.115371 6.052762 4.463556 2.154020 19 H 5.810213 6.698688 7.147702 5.874342 3.555772 20 H 2.105184 2.476685 4.102029 4.712054 4.201569 21 N 2.412866 2.731799 4.321321 4.895239 4.387364 22 N 3.041585 2.944582 5.040633 5.972666 5.535286 23 C 4.267295 4.063694 6.105795 7.061576 6.599543 24 C 4.868106 4.811764 6.473782 7.194528 6.699975 25 C 6.200840 6.052591 7.730802 8.502752 8.009802 26 C 6.914440 6.602179 8.547930 9.537866 9.062012 27 C 6.509994 6.084173 8.274836 9.438794 8.989597 28 C 5.248428 4.841764 7.108896 8.276585 7.842564 29 H 5.216805 4.718204 7.125365 8.412165 8.015333 30 H 7.336580 6.826210 9.108572 10.380409 9.946588 31 H 7.970623 7.637495 9.549429 10.543080 10.065671 32 H 6.851765 6.782541 8.223205 8.836097 8.336863 33 H 4.534086 4.676469 5.974950 6.434608 5.924922 11 12 13 14 15 11 N 0.000000 12 C 1.468784 0.000000 13 H 2.080147 1.088504 0.000000 14 H 2.101401 1.090642 1.775449 0.000000 15 H 2.122918 1.083209 1.770054 1.773780 0.000000 16 C 1.475577 2.472306 2.578748 2.850566 3.396729 17 H 2.115119 3.110953 2.965752 3.720437 3.910852 18 H 2.116232 3.264788 3.562029 3.414403 4.157726 19 H 2.086072 2.447727 2.283575 2.577187 3.508083 20 H 2.726117 2.756066 3.486940 3.474175 2.022014 21 N 2.988050 3.058851 4.125253 3.108809 2.670686 22 N 3.838134 3.467417 4.451661 3.465762 2.774569 23 C 4.865518 4.352103 5.321782 4.011085 3.792717 24 C 5.214587 4.886492 5.896263 4.321761 4.603863 25 C 6.490197 6.046936 6.994227 5.356572 5.783095 26 C 7.321673 6.664311 7.532722 6.015994 6.245341 27 C 7.081898 6.289868 7.099112 5.803424 5.682620 28 C 5.930462 5.178239 6.014644 4.860279 4.468328 29 H 6.030376 5.195220 5.930969 5.064936 4.326805 30 H 7.953694 7.060876 7.789430 6.610990 6.388314 31 H 8.333928 7.650505 8.486078 6.943390 7.266104 32 H 7.008321 6.680878 7.626453 5.910480 6.553536 33 H 4.736733 4.684436 5.730993 4.127479 4.584952 16 17 18 19 20 16 C 0.000000 17 H 1.090191 0.000000 18 H 1.087318 1.784205 0.000000 19 H 1.085043 1.773618 1.766503 0.000000 20 H 4.156363 4.458341 4.698145 4.729111 0.000000 21 N 4.326189 5.040662 4.483335 4.802300 2.130933 22 N 5.243583 5.936842 5.541582 5.577271 2.369231 23 C 6.150576 6.975966 6.343282 6.335427 3.782393 24 C 6.301951 7.239861 6.276525 6.455763 4.716463 25 C 7.500199 8.480993 7.443187 7.543595 6.037221 26 C 8.423400 9.367604 8.500711 8.404897 6.545486 27 C 8.313955 9.168501 8.551903 8.316420 5.915741 28 C 7.248984 8.031244 7.557262 7.341970 4.549668 29 H 7.413136 8.087960 7.848876 7.524283 4.304941 30 H 9.204657 10.026767 9.508489 9.166465 6.644764 31 H 9.382831 10.352035 9.429051 9.311618 7.626439 32 H 7.874408 8.896150 7.684426 7.898444 6.843269 33 H 5.698791 6.654899 5.522341 5.932740 4.626071 21 22 23 24 25 21 N 0.000000 22 N 1.239503 0.000000 23 C 2.262800 1.422588 0.000000 24 C 2.764367 2.497802 1.400439 0.000000 25 C 4.143874 3.738673 2.403165 1.385131 0.000000 26 C 4.924528 4.195072 2.775885 2.414319 1.397536 27 C 4.667744 3.668741 2.410999 2.798618 2.418016 28 C 3.493342 2.377626 1.395489 2.427244 2.785118 29 H 3.777766 2.544678 2.140415 3.399600 3.867721 30 H 5.610205 4.524010 3.392755 3.881325 3.400513 31 H 5.990605 5.278021 3.859083 3.392149 2.151801 32 H 4.831848 4.630424 3.386993 2.140477 1.083087 33 H 2.511718 2.753542 2.153674 1.081402 2.150947 26 27 28 29 30 26 C 0.000000 27 C 1.390982 0.000000 28 C 2.405568 1.390091 0.000000 29 H 3.395612 2.159692 1.082853 0.000000 30 H 2.150644 1.082709 2.146721 2.491897 0.000000 31 H 1.083205 2.147849 3.387722 4.294450 2.477724 32 H 2.152518 3.397064 3.868181 4.950802 4.292413 33 H 3.399908 3.879962 3.403897 4.285089 4.962668 31 32 33 31 H 0.000000 32 H 2.474773 0.000000 33 H 4.291814 2.478391 0.000000 Stoichiometry C14H16N3(1+) Framework group C1[X(C14H16N3)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272056 -0.585627 -0.693649 2 6 0 -2.334948 0.284294 -0.049844 3 6 0 -3.409712 -0.345182 0.652012 4 6 0 -3.514576 -1.698186 0.681610 5 6 0 -2.575866 -2.575925 0.027761 6 6 0 -1.526853 -2.060101 -0.621100 7 1 0 -0.791418 -2.683320 -1.113635 8 1 0 -2.737069 -3.644806 0.070718 9 1 0 -4.347800 -2.141264 1.213503 10 1 0 -4.158335 0.253828 1.145777 11 7 0 -2.246010 1.590730 -0.132599 12 6 0 -1.221480 2.302576 -0.907802 13 1 0 -1.711149 3.110815 -1.448000 14 1 0 -0.479398 2.724602 -0.229046 15 1 0 -0.728894 1.647980 -1.616466 16 6 0 -3.209428 2.474208 0.551958 17 1 0 -4.177627 2.432325 0.052607 18 1 0 -3.314993 2.184403 1.594613 19 1 0 -2.827765 3.488947 0.507734 20 1 0 -1.170615 -0.320539 -1.751948 21 7 0 0.037047 -0.332163 0.003697 22 7 0 0.992187 -0.363459 -0.785667 23 6 0 2.283999 -0.182686 -0.217954 24 6 0 2.534882 -0.046921 1.153124 25 6 0 3.838212 0.127060 1.588613 26 6 0 4.890759 0.166247 0.670072 27 6 0 4.638741 0.028107 -0.690897 28 6 0 3.333971 -0.148894 -1.136542 29 1 0 3.111523 -0.260696 -2.190387 30 1 0 5.454247 0.056270 -1.402525 31 1 0 5.906449 0.302075 1.021152 32 1 0 4.042184 0.231351 2.647195 33 1 0 1.714234 -0.081545 1.856522 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8908533 0.2486899 0.2198102 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 589 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 842 primitive gaussians, 589 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1122.2472224840 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 1.22D-06 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/556585/Gau-30234.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000827 0.000018 -0.000099 Ang= 0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18036912. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1719 764. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2157 1025. Error on total polarization charges = 0.01585 SCF Done: E(RB3LYP) = -707.339220958 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006588 -0.000006157 0.000031184 2 6 0.000006683 0.000006559 -0.000004842 3 6 0.000007457 -0.000004441 0.000000751 4 6 -0.000004996 -0.000006217 -0.000002349 5 6 0.000003415 -0.000005794 -0.000006236 6 6 0.000001952 -0.000008964 0.000008108 7 1 -0.000007420 -0.000004662 -0.000001698 8 1 -0.000001760 -0.000005807 -0.000000049 9 1 0.000001510 -0.000004010 -0.000002064 10 1 0.000000243 -0.000002106 -0.000000880 11 7 0.000007152 -0.000004832 -0.000003141 12 6 -0.000010562 0.000006951 0.000002458 13 1 0.000000583 0.000007307 -0.000000416 14 1 0.000001622 0.000006537 -0.000003427 15 1 0.000005077 -0.000000138 -0.000006478 16 6 0.000000975 0.000001858 0.000015660 17 1 -0.000001937 0.000002944 0.000002311 18 1 0.000000105 0.000003783 -0.000000097 19 1 0.000001634 0.000006157 0.000000642 20 1 -0.000008698 0.000000638 0.000001190 21 7 0.000008599 -0.000023955 0.000001798 22 7 0.000017112 0.000006342 -0.000008245 23 6 -0.000043483 0.000037754 -0.000020817 24 6 0.000009722 -0.000012183 0.000007066 25 6 -0.000000891 0.000004041 -0.000006767 26 6 0.000005618 -0.000004558 0.000002518 27 6 -0.000001047 0.000006886 -0.000002129 28 6 0.000000184 -0.000011110 0.000005094 29 1 -0.000003110 0.000003042 0.000000859 30 1 -0.000001133 0.000002358 0.000000346 31 1 0.000003306 0.000000803 -0.000001736 32 1 0.000005985 0.000000352 -0.000003396 33 1 0.000002687 0.000000622 -0.000005218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043483 RMS 0.000009023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048316 RMS 0.000010240 Search for a local minimum. Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= 7.76D-07 DEPred=-1.49D-09 R=-5.22D+02 Trust test=-5.22D+02 RLast= 1.02D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 1 1 1 1 1 0 Eigenvalues --- 0.00077 0.00225 0.00730 0.00792 0.01332 Eigenvalues --- 0.01350 0.01536 0.01739 0.01872 0.01982 Eigenvalues --- 0.02010 0.02100 0.02155 0.02157 0.02179 Eigenvalues --- 0.02189 0.02206 0.02218 0.02230 0.02243 Eigenvalues --- 0.02255 0.02436 0.02880 0.05162 0.05904 Eigenvalues --- 0.07050 0.07178 0.07367 0.07629 0.07710 Eigenvalues --- 0.08470 0.15287 0.15787 0.15962 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16015 0.16033 0.16158 0.16201 Eigenvalues --- 0.16857 0.18122 0.21106 0.21683 0.21979 Eigenvalues --- 0.22063 0.22150 0.23312 0.24904 0.24970 Eigenvalues --- 0.25327 0.25878 0.28406 0.30458 0.31146 Eigenvalues --- 0.32584 0.34206 0.34654 0.34703 0.34833 Eigenvalues --- 0.34959 0.35196 0.35373 0.35496 0.35583 Eigenvalues --- 0.35623 0.35645 0.35658 0.35690 0.35702 Eigenvalues --- 0.35776 0.35808 0.36306 0.37872 0.38389 Eigenvalues --- 0.40502 0.41940 0.42731 0.45715 0.46156 Eigenvalues --- 0.46920 0.47777 0.50496 0.50928 0.54122 Eigenvalues --- 0.56850 0.64789 0.83220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.88802733D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. 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. RFO-DIIS uses 3 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T RFO-DIIS coefs: 0.56046 1.18809 -0.74855 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00072290 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86653 -0.00001 -0.00002 -0.00000 -0.00002 2.86651 R2 2.83097 0.00000 0.00002 -0.00001 0.00000 2.83097 R3 2.07057 0.00000 -0.00003 0.00002 -0.00001 2.07056 R4 2.84357 0.00002 0.00002 0.00001 0.00003 2.84360 R5 2.70169 0.00000 -0.00005 0.00004 -0.00001 2.70168 R6 2.47946 -0.00001 -0.00001 0.00000 -0.00001 2.47944 R7 2.56509 0.00000 0.00001 -0.00001 -0.00000 2.56508 R8 2.03797 -0.00000 -0.00001 0.00000 -0.00000 2.03797 R9 2.72483 0.00000 -0.00001 0.00001 0.00000 2.72483 R10 2.04710 0.00000 -0.00001 0.00001 -0.00000 2.04709 R11 2.52653 0.00000 0.00000 -0.00000 0.00000 2.52653 R12 2.04435 -0.00000 -0.00000 0.00000 -0.00000 2.04434 R13 2.04567 0.00000 -0.00001 0.00001 -0.00001 2.04567 R14 2.77560 0.00001 -0.00005 0.00004 -0.00001 2.77559 R15 2.78844 0.00001 -0.00008 0.00007 -0.00001 2.78842 R16 2.05697 -0.00000 -0.00002 0.00001 -0.00001 2.05696 R17 2.06101 0.00000 0.00000 -0.00000 0.00000 2.06101 R18 2.04697 0.00001 -0.00001 0.00001 0.00000 2.04697 R19 2.06016 -0.00000 -0.00001 0.00000 -0.00000 2.06016 R20 2.05473 -0.00000 -0.00001 0.00000 -0.00000 2.05473 R21 2.05043 -0.00000 -0.00001 0.00000 -0.00001 2.05043 R22 2.34232 0.00003 0.00006 -0.00004 0.00002 2.34234 R23 2.68830 0.00004 -0.00010 0.00011 0.00001 2.68831 R24 2.64645 -0.00001 0.00005 -0.00004 0.00001 2.64646 R25 2.63709 -0.00000 0.00004 -0.00003 0.00001 2.63710 R26 2.61752 0.00000 -0.00002 0.00002 -0.00000 2.61752 R27 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R28 2.64096 -0.00000 0.00001 -0.00001 0.00000 2.64096 R29 2.04674 -0.00000 -0.00000 0.00000 0.00000 2.04674 R30 2.62857 -0.00000 0.00000 -0.00000 -0.00000 2.62857 R31 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R32 2.62689 0.00000 -0.00001 0.00001 -0.00000 2.62689 R33 2.04602 0.00000 0.00000 -0.00000 0.00000 2.04603 R34 2.04630 -0.00000 0.00001 -0.00001 0.00000 2.04630 A1 2.00945 -0.00001 0.00000 0.00000 0.00000 2.00945 A2 1.91353 -0.00000 0.00000 -0.00002 -0.00002 1.91351 A3 1.89263 -0.00000 -0.00003 0.00002 -0.00001 1.89262 A4 1.87616 0.00000 0.00003 -0.00001 0.00002 1.87619 A5 1.86639 0.00001 0.00001 0.00002 0.00004 1.86643 A6 1.90320 -0.00001 -0.00003 -0.00001 -0.00004 1.90316 A7 2.07443 0.00001 0.00003 -0.00001 0.00002 2.07445 A8 2.09065 -0.00005 -0.00006 -0.00001 -0.00007 2.09059 A9 2.11803 0.00004 0.00003 0.00002 0.00005 2.11807 A10 2.10326 -0.00001 -0.00002 0.00001 -0.00001 2.10324 A11 2.09677 0.00000 0.00008 -0.00006 0.00003 2.09680 A12 2.08292 0.00000 -0.00007 0.00005 -0.00002 2.08291 A13 2.14908 0.00000 -0.00000 0.00000 -0.00000 2.14908 A14 2.06897 0.00000 -0.00005 0.00003 -0.00001 2.06896 A15 2.06509 -0.00000 0.00005 -0.00003 0.00002 2.06511 A16 2.08979 -0.00000 0.00002 -0.00001 0.00001 2.08981 A17 2.07880 -0.00000 0.00002 -0.00002 0.00000 2.07880 A18 2.11459 0.00000 -0.00004 0.00003 -0.00001 2.11457 A19 2.13730 0.00000 -0.00003 0.00002 -0.00001 2.13728 A20 2.01424 -0.00001 0.00002 -0.00002 0.00000 2.01425 A21 2.13145 0.00000 0.00001 -0.00000 0.00001 2.13146 A22 2.16898 -0.00005 -0.00002 -0.00003 -0.00005 2.16892 A23 2.12075 0.00003 -0.00001 0.00004 0.00002 2.12077 A24 1.99337 0.00002 0.00004 -0.00001 0.00003 1.99340 A25 1.88389 0.00000 -0.00001 0.00002 0.00001 1.88390 A26 1.91100 0.00000 -0.00002 0.00002 0.00000 1.91100 A27 1.94939 -0.00001 -0.00000 -0.00002 -0.00002 1.94937 A28 1.90458 0.00000 0.00000 0.00000 0.00001 1.90459 A29 1.90563 0.00000 0.00001 -0.00001 -0.00000 1.90562 A30 1.90877 0.00000 0.00002 -0.00001 0.00001 1.90878 A31 1.92234 0.00000 0.00001 -0.00001 0.00001 1.92235 A32 1.92696 0.00000 0.00001 -0.00000 0.00000 1.92696 A33 1.88743 -0.00000 -0.00001 0.00001 -0.00000 1.88743 A34 1.92065 0.00000 -0.00002 0.00001 -0.00000 1.92065 A35 1.90673 -0.00000 -0.00000 -0.00000 -0.00000 1.90673 A36 1.89916 -0.00000 0.00001 -0.00001 -0.00000 1.89916 A37 1.95089 0.00004 0.00013 -0.00004 0.00009 1.95098 A38 2.02906 0.00004 0.00007 -0.00001 0.00006 2.02912 A39 2.17208 -0.00000 0.00007 -0.00005 0.00002 2.17210 A40 2.00824 -0.00000 0.00004 -0.00003 0.00001 2.00825 A41 2.10287 0.00001 -0.00011 0.00008 -0.00003 2.10283 A42 2.08123 -0.00000 0.00006 -0.00004 0.00002 2.08124 A43 2.09181 0.00000 -0.00006 0.00004 -0.00001 2.09180 A44 2.11014 0.00000 -0.00000 -0.00000 -0.00000 2.11014 A45 2.10081 -0.00000 0.00001 -0.00001 0.00000 2.10081 A46 2.09046 0.00000 0.00001 -0.00001 0.00000 2.09046 A47 2.09192 -0.00000 -0.00002 0.00001 -0.00000 2.09191 A48 2.09883 0.00000 -0.00002 0.00002 -0.00000 2.09883 A49 2.09058 -0.00000 0.00001 -0.00000 0.00000 2.09058 A50 2.09377 -0.00000 0.00001 -0.00001 0.00000 2.09377 A51 2.09021 -0.00000 -0.00001 0.00000 -0.00000 2.09021 A52 2.09906 -0.00000 -0.00001 0.00001 -0.00000 2.09906 A53 2.09391 0.00000 0.00002 -0.00001 0.00001 2.09392 A54 2.09241 -0.00000 0.00007 -0.00005 0.00002 2.09243 A55 2.07551 0.00000 -0.00008 0.00006 -0.00002 2.07549 A56 2.11527 0.00000 0.00001 -0.00001 -0.00000 2.11527 D1 0.08635 0.00000 -0.00006 -0.00004 -0.00010 0.08625 D2 -3.06829 0.00000 0.00002 -0.00011 -0.00009 -3.06838 D3 2.20397 0.00000 -0.00001 -0.00007 -0.00008 2.20390 D4 -0.95067 0.00000 0.00007 -0.00014 -0.00007 -0.95074 D5 -2.00298 -0.00001 -0.00006 -0.00008 -0.00014 -2.00312 D6 1.12556 -0.00001 0.00002 -0.00015 -0.00013 1.12543 D7 -0.06189 -0.00000 0.00007 0.00001 0.00008 -0.06181 D8 3.10064 -0.00000 0.00001 0.00003 0.00005 3.10069 D9 -2.19967 0.00000 0.00004 0.00004 0.00008 -2.19959 D10 0.96286 0.00000 -0.00002 0.00006 0.00005 0.96291 D11 2.04186 0.00000 0.00005 0.00005 0.00010 2.04196 D12 -1.07879 0.00000 -0.00001 0.00007 0.00006 -1.07873 D13 -2.50303 0.00001 0.00057 0.00009 0.00065 -2.50238 D14 1.60342 0.00001 0.00057 0.00006 0.00063 1.60405 D15 -0.42030 -0.00000 0.00054 0.00007 0.00061 -0.41970 D16 -0.05955 0.00000 0.00003 0.00003 0.00006 -0.05949 D17 3.10550 0.00000 0.00003 0.00001 0.00004 3.10554 D18 3.09531 0.00000 -0.00005 0.00010 0.00005 3.09536 D19 -0.02283 -0.00000 -0.00005 0.00008 0.00003 -0.02279 D20 0.08553 -0.00000 0.00001 -0.00003 -0.00002 0.08550 D21 -3.07205 -0.00000 -0.00012 0.00011 -0.00002 -3.07207 D22 -3.06945 -0.00000 0.00009 -0.00010 -0.00001 -3.06947 D23 0.05615 0.00000 -0.00004 0.00004 -0.00001 0.05615 D24 0.00147 -0.00000 -0.00001 0.00002 0.00001 0.00148 D25 -3.12974 -0.00000 -0.00003 0.00000 -0.00003 -3.12977 D26 3.11979 -0.00000 -0.00001 0.00003 0.00002 3.11982 D27 -0.01142 -0.00000 -0.00003 0.00002 -0.00001 -0.01143 D28 0.02650 -0.00000 0.00003 -0.00006 -0.00003 0.02647 D29 -3.11274 -0.00000 0.00005 -0.00007 -0.00002 -3.11276 D30 -3.12546 -0.00000 0.00004 -0.00004 0.00000 -3.12545 D31 0.01849 0.00000 0.00006 -0.00005 0.00001 0.01851 D32 0.00750 0.00000 -0.00006 0.00004 -0.00002 0.00748 D33 3.12676 0.00000 0.00001 0.00001 0.00002 3.12678 D34 -3.13650 0.00000 -0.00008 0.00005 -0.00003 -3.13653 D35 -0.01724 0.00000 -0.00002 0.00002 0.00001 -0.01723 D36 2.37577 0.00000 -0.00031 0.00029 -0.00002 2.37574 D37 -1.83609 0.00001 -0.00033 0.00032 -0.00001 -1.83610 D38 0.28080 0.00000 -0.00032 0.00030 -0.00001 0.28078 D39 -0.75088 -0.00000 -0.00019 0.00016 -0.00003 -0.75091 D40 1.32045 0.00000 -0.00020 0.00019 -0.00002 1.32043 D41 -2.84585 -0.00000 -0.00020 0.00018 -0.00002 -2.84587 D42 -1.25375 -0.00000 0.00002 -0.00009 -0.00007 -1.25382 D43 0.87092 0.00000 0.00001 -0.00008 -0.00007 0.87086 D44 2.94692 -0.00000 0.00002 -0.00009 -0.00007 2.94685 D45 1.87336 -0.00000 -0.00010 0.00003 -0.00007 1.87329 D46 -2.28515 0.00000 -0.00010 0.00004 -0.00006 -2.28522 D47 -0.20915 0.00000 -0.00010 0.00003 -0.00007 -0.20922 D48 -3.10368 -0.00004 -0.00022 -0.00025 -0.00047 -3.10415 D49 0.06107 0.00000 -0.00019 0.00023 0.00004 0.06110 D50 -3.08285 0.00000 -0.00010 0.00015 0.00005 -3.08280 D51 -3.13950 -0.00000 0.00006 -0.00006 0.00000 -3.13949 D52 0.00500 0.00000 0.00001 -0.00001 -0.00000 0.00500 D53 0.00454 -0.00000 -0.00003 0.00002 -0.00001 0.00453 D54 -3.13415 0.00000 -0.00008 0.00007 -0.00001 -3.13416 D55 3.13757 0.00000 -0.00003 0.00004 0.00001 3.13758 D56 -0.00240 0.00000 -0.00002 0.00002 0.00001 -0.00239 D57 -0.00625 0.00000 0.00005 -0.00003 0.00002 -0.00623 D58 3.13697 -0.00000 0.00007 -0.00005 0.00002 3.13699 D59 -0.00032 0.00000 -0.00001 0.00001 0.00000 -0.00032 D60 -3.13988 0.00000 -0.00003 0.00003 -0.00000 -3.13988 D61 3.13833 -0.00000 0.00005 -0.00004 0.00000 3.13834 D62 -0.00122 -0.00000 0.00002 -0.00002 0.00000 -0.00122 D63 -0.00220 -0.00000 0.00002 -0.00002 0.00000 -0.00219 D64 -3.14087 0.00000 -0.00001 0.00001 -0.00000 -3.14087 D65 3.13735 -0.00000 0.00005 -0.00004 0.00000 3.13736 D66 -0.00132 -0.00000 0.00002 -0.00001 0.00000 -0.00131 D67 0.00050 0.00000 -0.00000 0.00000 0.00000 0.00050 D68 -3.13926 0.00000 -0.00002 0.00002 -0.00000 -3.13926 D69 3.13917 -0.00000 0.00003 -0.00002 0.00001 3.13917 D70 -0.00059 -0.00000 0.00001 -0.00001 0.00000 -0.00059 D71 0.00369 -0.00000 -0.00003 0.00002 -0.00001 0.00367 D72 -3.13957 0.00000 -0.00005 0.00004 -0.00001 -3.13958 D73 -3.13973 -0.00000 -0.00001 0.00000 -0.00001 -3.13974 D74 0.00020 0.00000 -0.00003 0.00002 -0.00001 0.00019 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002234 0.001800 NO RMS Displacement 0.000723 0.001200 YES Predicted change in Energy=-3.021477D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016989 -0.010166 -0.015662 2 6 0 -0.000980 0.014831 1.500916 3 6 0 1.242772 0.044143 2.205308 4 6 0 2.418657 -0.020017 1.530274 5 6 0 2.498522 -0.117856 0.093898 6 6 0 1.377161 -0.118098 -0.634165 7 1 0 1.392620 -0.176200 -1.715014 8 1 0 3.470475 -0.192235 -0.375261 9 1 0 3.342002 -0.006563 2.096612 10 1 0 1.253922 0.095860 3.282457 11 7 0 -1.147391 0.024104 2.139016 12 6 0 -2.458126 -0.091764 1.486438 13 1 0 -3.062044 -0.785880 2.068085 14 1 0 -2.946291 0.883457 1.474680 15 1 0 -2.369059 -0.461099 0.472040 16 6 0 -1.210963 0.135682 3.608988 17 1 0 -0.874687 -0.792816 4.070853 18 1 0 -0.599030 0.966016 3.952993 19 1 0 -2.242534 0.321531 3.889403 20 1 0 -0.577350 -0.856761 -0.377027 21 7 0 -0.593697 1.269287 -0.520039 22 7 0 -1.263142 1.085896 -1.546979 23 6 0 -1.846312 2.243468 -2.133242 24 6 0 -1.652228 3.550233 -1.668546 25 6 0 -2.276177 4.600376 -2.321593 26 6 0 -3.089797 4.358441 -3.431819 27 6 0 -3.278270 3.059695 -3.892868 28 6 0 -2.654294 2.000039 -3.244688 29 1 0 -2.783364 0.980152 -3.584900 30 1 0 -3.906828 2.872231 -4.754281 31 1 0 -3.572623 5.186846 -3.935762 32 1 0 -2.130730 5.614582 -1.970440 33 1 0 -1.018464 3.727831 -0.810506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516891 0.000000 3 C 2.537362 1.429667 0.000000 4 C 2.856225 2.420066 1.357384 0.000000 5 C 2.486283 2.871379 2.461952 1.441918 0.000000 6 C 1.498086 2.544703 2.847278 2.403981 1.336983 7 H 2.192653 3.510103 3.929368 3.407204 2.120987 8 H 3.476928 3.951445 3.417290 2.183356 1.081820 9 H 3.939216 3.395709 2.102653 1.083276 2.175939 10 H 3.524037 2.180650 1.078447 2.107173 3.429521 11 N 2.449407 1.312066 2.391167 3.617902 4.182744 12 C 2.896405 2.459500 3.772518 4.877507 5.148612 13 H 3.797918 3.214488 4.386253 5.560024 5.938314 14 H 3.435217 3.070840 4.334342 5.440774 5.705714 15 H 2.476776 2.625432 4.037922 4.923072 4.894298 16 C 3.829782 2.433646 2.828341 4.185622 5.116680 17 H 4.255260 2.832002 2.943534 4.230588 5.258354 18 H 4.133114 2.697239 2.701201 3.993528 5.065790 19 H 4.523826 3.289909 3.880783 5.235346 6.089050 20 H 1.095695 2.149080 3.285260 3.648835 3.198241 21 N 1.504771 2.451374 3.507295 3.865277 3.444256 22 N 2.277064 3.468415 4.630823 4.924243 4.276869 23 C 3.610388 4.645339 5.762160 6.060913 5.423429 24 C 4.265530 5.027044 5.973310 6.288977 5.812900 25 C 5.642077 6.388687 7.323599 7.630621 7.134007 26 C 6.356649 7.262205 8.316341 8.610246 7.981054 27 C 5.942685 7.007477 8.168300 8.446897 7.704703 28 C 4.647934 5.788081 6.979621 7.253669 6.494856 29 H 4.643508 5.876992 7.114239 7.363855 6.529739 30 H 6.794047 7.908722 9.107819 9.374033 8.571696 31 H 7.433803 8.310466 9.346024 9.637655 9.013147 32 H 6.330217 6.924115 7.736096 8.043670 7.651948 33 H 3.959364 4.490470 5.270473 5.598162 5.289276 6 7 8 9 10 6 C 0.000000 7 H 1.082521 0.000000 8 H 2.110566 2.472383 0.000000 9 H 3.366033 4.284549 2.482164 0.000000 10 H 3.924397 5.006793 4.286608 2.403496 0.000000 11 N 3.752881 4.620101 5.262422 4.489698 2.660622 12 C 4.382588 5.008460 6.214848 5.832757 4.127976 13 H 5.239717 5.876018 6.999726 6.451353 4.569434 14 H 4.913510 5.488458 6.764191 6.381345 4.640060 15 H 3.921161 4.360574 5.906807 5.955002 4.618943 16 C 4.976659 5.934721 6.156105 4.799687 2.486738 17 H 5.259587 6.244771 6.245724 4.721894 2.437681 18 H 5.111032 6.115361 6.052785 4.463607 2.154117 19 H 5.810175 6.698625 7.147712 5.874417 3.555913 20 H 2.105198 2.476723 4.102011 4.712011 4.201532 21 N 2.412912 2.731823 4.321401 4.895343 4.387437 22 N 3.042044 2.945199 5.041198 5.972987 5.535272 23 C 4.267904 4.064529 6.106666 7.062075 6.599505 24 C 4.868654 4.812438 6.474622 7.195105 6.700061 25 C 6.201475 6.053404 7.731839 8.503432 8.009846 26 C 6.915200 6.603216 8.549174 9.538598 9.061953 27 C 6.510802 6.085333 8.276120 9.439481 8.989458 28 C 5.249188 4.842875 7.110026 8.277168 7.842427 29 H 5.217563 4.719372 7.126484 8.412687 8.015126 30 H 7.337437 6.827462 9.109960 10.381124 9.946393 31 H 7.971407 7.638562 9.550754 10.543864 10.065602 32 H 6.852340 6.783245 8.224185 8.836797 8.336971 33 H 4.534455 4.676850 5.975527 6.435114 5.925141 11 12 13 14 15 11 N 0.000000 12 C 1.468778 0.000000 13 H 2.080145 1.088498 0.000000 14 H 2.101398 1.090642 1.775448 0.000000 15 H 2.122900 1.083210 1.770048 1.773786 0.000000 16 C 1.475571 2.472320 2.578791 2.850580 3.396730 17 H 2.115117 3.110941 2.965748 3.720424 3.910836 18 H 2.116225 3.264816 3.562086 3.414452 4.157727 19 H 2.086062 2.447760 2.283671 2.577193 3.508117 20 H 2.726049 2.755910 3.486732 3.474055 2.021802 21 N 2.987915 3.058514 4.124905 3.108451 2.670275 22 N 3.837625 3.466482 4.450650 3.464736 2.773570 23 C 4.864797 4.350828 5.320347 4.009573 3.791496 24 C 5.214017 4.885441 5.895071 4.320435 4.602906 25 C 6.489488 6.045692 6.992754 5.355019 5.782002 26 C 7.320767 6.662777 7.530854 6.014137 6.244001 27 C 7.080896 6.288184 7.097053 5.801447 5.681116 28 C 5.929532 5.176647 6.012750 4.858441 4.466837 29 H 6.029399 5.193579 5.928977 5.063126 4.325231 30 H 7.952602 7.059078 7.787176 6.608919 6.386726 31 H 8.332981 7.648927 8.484121 6.941493 7.264748 32 H 7.007712 6.679789 7.625152 5.909106 6.552589 33 H 4.736444 4.683790 5.730279 4.126627 4.584340 16 17 18 19 20 16 C 0.000000 17 H 1.090188 0.000000 18 H 1.087315 1.784200 0.000000 19 H 1.085040 1.773612 1.766497 0.000000 20 H 4.156288 4.458266 4.698091 4.729020 0.000000 21 N 4.326077 5.040587 4.483305 4.802092 2.130916 22 N 5.243055 5.936371 5.541219 5.576532 2.369181 23 C 6.149767 6.975233 6.342700 6.334278 3.782324 24 C 6.301289 7.239292 6.276074 6.454748 4.716458 25 C 7.499331 8.480216 7.442568 7.542289 6.037193 26 C 8.422273 9.366550 8.499878 8.403261 6.545417 27 C 8.312728 9.167328 8.550985 8.314687 5.915634 28 C 7.247890 8.030204 7.556449 7.340448 4.549558 29 H 7.411991 8.086843 7.848015 7.522731 4.304787 30 H 9.203297 10.025440 9.507461 9.164563 6.644634 31 H 9.381628 10.350899 9.428155 9.309867 7.626364 32 H 7.873648 8.895483 7.683900 7.897256 6.843262 33 H 5.698466 6.654667 5.522180 5.932147 4.626118 21 22 23 24 25 21 N 0.000000 22 N 1.239514 0.000000 23 C 2.262851 1.422590 0.000000 24 C 2.764465 2.497823 1.400444 0.000000 25 C 4.143970 3.738694 2.403180 1.385130 0.000000 26 C 4.924617 4.195097 2.775909 2.414320 1.397538 27 C 4.667811 3.668762 2.411019 2.798616 2.418014 28 C 3.493389 2.377641 1.395494 2.427233 2.785108 29 H 3.777779 2.544676 2.140408 3.399588 3.867713 30 H 5.610265 4.524031 3.392774 3.881324 3.400512 31 H 5.990695 5.278046 3.859106 3.392151 2.151804 32 H 4.831948 4.630446 3.387006 2.140478 1.083088 33 H 2.511819 2.753557 2.153670 1.081402 2.150944 26 27 28 29 30 26 C 0.000000 27 C 1.390982 0.000000 28 C 2.405564 1.390091 0.000000 29 H 3.395610 2.159693 1.082854 0.000000 30 H 2.150643 1.082710 2.146726 2.491904 0.000000 31 H 1.083205 2.147849 3.387720 4.294450 2.477722 32 H 2.152518 3.397062 3.868171 4.950794 4.292411 33 H 3.399908 3.879959 3.403886 4.285075 4.962667 31 32 33 31 H 0.000000 32 H 2.474774 0.000000 33 H 4.291815 2.478389 0.000000 Stoichiometry C14H16N3(1+) Framework group C1[X(C14H16N3)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272319 -0.585878 -0.693535 2 6 0 -2.334801 0.284626 -0.049862 3 6 0 -3.409986 -0.344228 0.651899 4 6 0 -3.515557 -1.697175 0.681575 5 6 0 -2.577209 -2.575445 0.027914 6 6 0 -1.527854 -2.060220 -0.620870 7 1 0 -0.792686 -2.683852 -1.113274 8 1 0 -2.738960 -3.644240 0.070934 9 1 0 -4.349070 -2.139770 1.213412 10 1 0 -4.158361 0.255186 1.145543 11 7 0 -2.245080 1.590997 -0.132688 12 6 0 -1.220006 2.302115 -0.907829 13 1 0 -1.709088 3.110596 -1.448185 14 1 0 -0.477744 2.723744 -0.229025 15 1 0 -0.727753 1.647118 -1.616356 16 6 0 -3.208032 2.475113 0.551688 17 1 0 -4.176180 2.433845 0.052191 18 1 0 -3.313947 2.185413 1.594334 19 1 0 -2.825706 3.489601 0.507492 20 1 0 -1.170695 -0.320909 -1.751841 21 7 0 0.036897 -0.332953 0.003830 22 7 0 0.992044 -0.364038 -0.785551 23 6 0 2.283870 -0.183152 -0.217899 24 6 0 2.534854 -0.047524 1.153179 25 6 0 3.838189 0.126591 1.588597 26 6 0 4.890666 0.166051 0.669986 27 6 0 4.638567 0.028054 -0.690981 28 6 0 3.333788 -0.149072 -1.136548 29 1 0 3.111273 -0.260756 -2.190392 30 1 0 5.454020 0.056432 -1.402664 31 1 0 5.906362 0.301983 1.021010 32 1 0 4.042223 0.230777 2.647178 33 1 0 1.714263 -0.082355 1.856632 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8908946 0.2486997 0.2198177 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 589 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 842 primitive gaussians, 589 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1122.2578639664 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 1.22D-06 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/556585/Gau-30234.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000047 0.000004 0.000107 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18051627. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 3.92D-15 for 2447 690. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1235 691. Error on total polarization charges = 0.01585 SCF Done: E(RB3LYP) = -707.339220986 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003617 0.000005262 0.000003348 2 6 0.000003643 0.000010601 -0.000007581 3 6 0.000008132 -0.000004328 -0.000000125 4 6 -0.000007393 -0.000003950 -0.000005240 5 6 0.000005815 -0.000006446 -0.000006791 6 6 -0.000004688 -0.000009171 0.000011582 7 1 -0.000005997 -0.000005098 -0.000003587 8 1 -0.000000551 -0.000005443 0.000000375 9 1 0.000004144 -0.000005046 -0.000003222 10 1 -0.000004623 -0.000001872 0.000001596 11 7 0.000006950 -0.000004966 -0.000000430 12 6 -0.000014404 0.000004772 0.000004745 13 1 -0.000002168 0.000005481 0.000004196 14 1 0.000001415 0.000005385 -0.000003971 15 1 -0.000000105 0.000000319 -0.000002441 16 6 0.000001945 0.000001712 0.000015305 17 1 -0.000000144 0.000000693 0.000002454 18 1 0.000002311 0.000004414 0.000000068 19 1 -0.000000139 0.000006462 0.000001465 20 1 -0.000006132 -0.000004780 -0.000001125 21 7 -0.000007531 -0.000009679 -0.000000522 22 7 0.000013305 -0.000011003 0.000014450 23 6 -0.000027690 0.000049499 -0.000029465 24 6 0.000013584 -0.000017830 0.000010466 25 6 -0.000002674 0.000004164 -0.000007918 26 6 0.000007182 -0.000004951 0.000003530 27 6 -0.000001542 0.000007774 0.000000277 28 6 0.000004730 -0.000019705 0.000006756 29 1 -0.000003297 0.000003862 -0.000000456 30 1 -0.000000546 0.000001453 0.000001317 31 1 0.000003414 0.000000925 -0.000001649 32 1 0.000006165 0.000000047 -0.000003013 33 1 0.000003273 0.000001441 -0.000004392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049499 RMS 0.000008960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031280 RMS 0.000004509 Search for a local minimum. Step number 11 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -2.75D-08 DEPred=-3.02D-08 R= 9.09D-01 Trust test= 9.09D-01 RLast= 1.26D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 1 1 1 1 1 0 Eigenvalues --- 0.00101 0.00220 0.00655 0.00879 0.01300 Eigenvalues --- 0.01350 0.01565 0.01730 0.01898 0.01982 Eigenvalues --- 0.02008 0.02097 0.02155 0.02157 0.02179 Eigenvalues --- 0.02188 0.02205 0.02217 0.02230 0.02245 Eigenvalues --- 0.02251 0.02434 0.02953 0.05188 0.06359 Eigenvalues --- 0.07218 0.07352 0.07628 0.07703 0.08257 Eigenvalues --- 0.09136 0.14717 0.15848 0.15962 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16013 0.16044 0.16167 0.16195 Eigenvalues --- 0.16808 0.18027 0.21139 0.21498 0.21716 Eigenvalues --- 0.22024 0.22167 0.23337 0.24587 0.24984 Eigenvalues --- 0.24997 0.25526 0.27174 0.29579 0.30561 Eigenvalues --- 0.32438 0.34219 0.34655 0.34701 0.34851 Eigenvalues --- 0.34957 0.35159 0.35353 0.35514 0.35560 Eigenvalues --- 0.35623 0.35645 0.35655 0.35701 0.35733 Eigenvalues --- 0.35779 0.35845 0.36319 0.37393 0.38180 Eigenvalues --- 0.39602 0.41611 0.42738 0.45325 0.46154 Eigenvalues --- 0.46614 0.47421 0.50639 0.51054 0.55271 Eigenvalues --- 0.57415 0.64364 0.82359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.15544323D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. 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. RFO-DIIS uses 3 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T RFO-DIIS coefs: 0.28319 0.67089 0.04592 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021358 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86651 -0.00000 0.00001 -0.00003 -0.00002 2.86649 R2 2.83097 -0.00000 0.00000 -0.00004 -0.00004 2.83094 R3 2.07056 0.00001 0.00001 0.00000 0.00001 2.07057 R4 2.84360 0.00001 -0.00003 0.00015 0.00011 2.84372 R5 2.70168 0.00000 0.00000 0.00002 0.00002 2.70170 R6 2.47944 0.00001 0.00001 -0.00001 0.00000 2.47945 R7 2.56508 0.00000 0.00000 -0.00000 -0.00000 2.56508 R8 2.03797 0.00000 0.00000 0.00000 0.00001 2.03797 R9 2.72483 -0.00000 -0.00000 0.00001 0.00000 2.72483 R10 2.04709 0.00000 0.00000 0.00000 0.00001 2.04710 R11 2.52653 0.00000 0.00000 0.00001 0.00001 2.52654 R12 2.04434 0.00000 0.00000 0.00000 0.00000 2.04435 R13 2.04567 0.00000 0.00000 0.00000 0.00001 2.04567 R14 2.77559 0.00001 0.00001 0.00002 0.00003 2.77561 R15 2.78842 0.00002 0.00001 0.00003 0.00004 2.78847 R16 2.05696 0.00000 0.00001 -0.00000 0.00000 2.05697 R17 2.06101 0.00000 0.00000 -0.00000 -0.00000 2.06101 R18 2.04697 0.00001 -0.00000 0.00001 0.00001 2.04698 R19 2.06016 0.00000 0.00000 0.00000 0.00000 2.06016 R20 2.05473 0.00000 0.00001 0.00000 0.00001 2.05474 R21 2.05043 0.00000 0.00000 -0.00000 0.00000 2.05043 R22 2.34234 0.00000 -0.00001 -0.00003 -0.00004 2.34230 R23 2.68831 0.00003 -0.00001 0.00011 0.00011 2.68841 R24 2.64646 -0.00001 -0.00001 -0.00002 -0.00003 2.64643 R25 2.63710 -0.00001 -0.00000 -0.00002 -0.00002 2.63708 R26 2.61752 0.00000 0.00000 0.00001 0.00001 2.61753 R27 2.04355 -0.00000 -0.00000 -0.00000 -0.00000 2.04355 R28 2.64096 -0.00000 -0.00000 -0.00001 -0.00001 2.64096 R29 2.04674 -0.00000 -0.00000 -0.00000 -0.00000 2.04674 R30 2.62857 -0.00000 0.00000 -0.00000 -0.00000 2.62857 R31 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R32 2.62689 0.00000 0.00000 0.00001 0.00001 2.62690 R33 2.04603 -0.00000 -0.00000 0.00000 -0.00000 2.04602 R34 2.04630 -0.00000 -0.00000 -0.00000 -0.00000 2.04629 A1 2.00945 -0.00000 -0.00001 0.00001 0.00000 2.00945 A2 1.91351 0.00000 0.00001 -0.00003 -0.00001 1.91350 A3 1.89262 0.00000 0.00001 0.00001 0.00002 1.89264 A4 1.87619 -0.00000 -0.00002 0.00002 0.00001 1.87619 A5 1.86643 0.00000 -0.00003 0.00007 0.00004 1.86647 A6 1.90316 -0.00000 0.00003 -0.00009 -0.00006 1.90310 A7 2.07445 0.00000 -0.00001 0.00001 0.00000 2.07445 A8 2.09059 -0.00000 0.00005 -0.00004 0.00001 2.09059 A9 2.11807 0.00000 -0.00003 0.00003 -0.00001 2.11807 A10 2.10324 -0.00000 0.00001 -0.00001 -0.00000 2.10324 A11 2.09680 -0.00001 -0.00002 -0.00002 -0.00004 2.09676 A12 2.08291 0.00001 0.00001 0.00003 0.00004 2.08295 A13 2.14908 0.00000 0.00000 -0.00000 -0.00000 2.14907 A14 2.06896 0.00000 0.00001 0.00002 0.00002 2.06898 A15 2.06511 -0.00000 -0.00001 -0.00001 -0.00002 2.06508 A16 2.08981 -0.00000 -0.00001 -0.00000 -0.00001 2.08979 A17 2.07880 -0.00000 -0.00000 -0.00001 -0.00001 2.07880 A18 2.11457 0.00001 0.00001 0.00001 0.00002 2.11459 A19 2.13728 0.00001 0.00001 0.00001 0.00002 2.13730 A20 2.01425 -0.00001 -0.00001 0.00000 -0.00001 2.01424 A21 2.13146 -0.00000 -0.00000 -0.00001 -0.00001 2.13145 A22 2.16892 -0.00001 0.00004 -0.00007 -0.00003 2.16889 A23 2.12077 0.00001 -0.00002 0.00002 -0.00001 2.12076 A24 1.99340 0.00000 -0.00001 0.00005 0.00004 1.99344 A25 1.88390 0.00000 -0.00000 0.00002 0.00002 1.88391 A26 1.91100 0.00000 -0.00000 0.00004 0.00003 1.91104 A27 1.94937 -0.00000 0.00001 -0.00004 -0.00003 1.94934 A28 1.90459 0.00000 0.00000 0.00001 0.00001 1.90459 A29 1.90562 0.00000 0.00001 -0.00003 -0.00002 1.90560 A30 1.90878 -0.00000 -0.00001 0.00001 -0.00000 1.90878 A31 1.92235 0.00000 -0.00000 0.00002 0.00001 1.92236 A32 1.92696 -0.00000 -0.00001 -0.00001 -0.00002 1.92694 A33 1.88743 -0.00000 0.00000 -0.00000 0.00000 1.88743 A34 1.92065 0.00000 -0.00000 0.00001 0.00001 1.92066 A35 1.90673 0.00000 0.00000 -0.00001 -0.00001 1.90672 A36 1.89916 -0.00000 0.00000 0.00000 0.00001 1.89916 A37 1.95098 0.00001 -0.00006 0.00008 0.00002 1.95100 A38 2.02912 0.00002 -0.00003 0.00007 0.00003 2.02915 A39 2.17210 -0.00001 -0.00001 -0.00003 -0.00005 2.17205 A40 2.00825 -0.00001 -0.00001 -0.00001 -0.00001 2.00824 A41 2.10283 0.00001 0.00002 0.00004 0.00006 2.10289 A42 2.08124 -0.00001 -0.00001 -0.00002 -0.00003 2.08121 A43 2.09180 0.00001 0.00001 0.00002 0.00003 2.09183 A44 2.11014 0.00000 0.00000 -0.00000 -0.00000 2.11014 A45 2.10081 -0.00000 -0.00000 -0.00000 -0.00000 2.10081 A46 2.09046 0.00000 0.00000 -0.00001 -0.00001 2.09045 A47 2.09191 0.00000 0.00000 0.00001 0.00001 2.09192 A48 2.09883 0.00000 0.00000 0.00001 0.00001 2.09884 A49 2.09058 -0.00000 -0.00000 -0.00000 -0.00000 2.09058 A50 2.09377 -0.00000 -0.00000 -0.00001 -0.00001 2.09376 A51 2.09021 -0.00000 0.00000 -0.00000 0.00000 2.09021 A52 2.09906 0.00000 -0.00000 0.00001 0.00001 2.09906 A53 2.09392 0.00000 -0.00000 -0.00001 -0.00001 2.09391 A54 2.09243 -0.00001 -0.00002 -0.00002 -0.00004 2.09239 A55 2.07549 0.00001 0.00001 0.00004 0.00005 2.07554 A56 2.11527 0.00000 0.00000 -0.00002 -0.00001 2.11525 D1 0.08625 0.00000 0.00010 -0.00021 -0.00011 0.08615 D2 -3.06838 0.00000 0.00009 -0.00013 -0.00004 -3.06842 D3 2.20390 -0.00000 0.00009 -0.00019 -0.00011 2.20379 D4 -0.95074 0.00000 0.00008 -0.00012 -0.00004 -0.95078 D5 -2.00312 -0.00000 0.00014 -0.00031 -0.00018 -2.00330 D6 1.12543 0.00000 0.00013 -0.00024 -0.00011 1.12532 D7 -0.06181 -0.00000 -0.00008 0.00012 0.00004 -0.06177 D8 3.10069 -0.00000 -0.00005 0.00012 0.00007 3.10075 D9 -2.19959 -0.00000 -0.00008 0.00013 0.00005 -2.19954 D10 0.96291 0.00000 -0.00005 0.00013 0.00008 0.96299 D11 2.04196 0.00000 -0.00009 0.00019 0.00010 2.04205 D12 -1.07873 0.00000 -0.00006 0.00019 0.00013 -1.07860 D13 -2.50238 -0.00000 -0.00039 -0.00013 -0.00052 -2.50289 D14 1.60405 -0.00000 -0.00037 -0.00019 -0.00056 1.60349 D15 -0.41970 -0.00000 -0.00035 -0.00021 -0.00056 -0.42025 D16 -0.05949 0.00000 -0.00006 0.00016 0.00009 -0.05939 D17 3.10554 0.00000 -0.00006 0.00014 0.00008 3.10562 D18 3.09536 -0.00000 -0.00005 0.00008 0.00002 3.09538 D19 -0.02279 -0.00000 -0.00005 0.00006 0.00000 -0.02279 D20 0.08550 -0.00000 -0.00003 -0.00004 -0.00006 0.08544 D21 -3.07207 0.00000 0.00000 0.00001 0.00001 -3.07206 D22 -3.06947 0.00000 -0.00003 0.00004 0.00001 -3.06946 D23 0.05615 0.00000 -0.00001 0.00009 0.00008 0.05623 D24 0.00148 -0.00000 -0.00001 -0.00000 -0.00001 0.00147 D25 -3.12977 -0.00000 0.00001 -0.00002 -0.00001 -3.12978 D26 3.11982 -0.00000 -0.00001 0.00002 0.00001 3.11982 D27 -0.01143 -0.00000 0.00001 0.00000 0.00001 -0.01142 D28 0.02647 -0.00000 0.00004 -0.00010 -0.00006 0.02641 D29 -3.11276 0.00000 0.00003 -0.00010 -0.00007 -3.11283 D30 -3.12545 -0.00000 0.00002 -0.00008 -0.00006 -3.12552 D31 0.01851 -0.00000 0.00001 -0.00008 -0.00007 0.01843 D32 0.00748 0.00000 0.00001 0.00003 0.00004 0.00752 D33 3.12678 0.00000 -0.00002 0.00003 0.00001 3.12679 D34 -3.13653 0.00000 0.00002 0.00003 0.00005 -3.13647 D35 -0.01723 0.00000 -0.00001 0.00003 0.00002 -0.01721 D36 2.37574 0.00000 0.00002 0.00033 0.00035 2.37609 D37 -1.83610 0.00000 0.00002 0.00037 0.00039 -1.83571 D38 0.28078 0.00000 0.00001 0.00038 0.00039 0.28117 D39 -0.75091 0.00000 -0.00000 0.00028 0.00028 -0.75063 D40 1.32043 0.00000 -0.00001 0.00033 0.00032 1.32075 D41 -2.84587 0.00000 -0.00001 0.00033 0.00032 -2.84555 D42 -1.25382 -0.00000 0.00020 0.00004 0.00024 -1.25358 D43 0.87086 0.00000 0.00020 0.00005 0.00024 0.87110 D44 2.94685 -0.00000 0.00020 0.00004 0.00024 2.94709 D45 1.87329 -0.00000 0.00023 0.00008 0.00030 1.87360 D46 -2.28522 0.00000 0.00022 0.00009 0.00031 -2.28491 D47 -0.20922 -0.00000 0.00022 0.00008 0.00030 -0.20892 D48 -3.10415 0.00001 0.00032 -0.00026 0.00007 -3.10408 D49 0.06110 0.00000 0.00007 0.00043 0.00049 0.06159 D50 -3.08280 0.00000 0.00005 0.00039 0.00044 -3.08237 D51 -3.13949 -0.00000 -0.00000 -0.00003 -0.00003 -3.13953 D52 0.00500 0.00000 0.00000 0.00002 0.00002 0.00502 D53 0.00453 0.00000 0.00001 0.00001 0.00003 0.00456 D54 -3.13416 0.00000 0.00002 0.00006 0.00008 -3.13408 D55 3.13758 0.00000 -0.00001 0.00001 -0.00000 3.13758 D56 -0.00239 -0.00000 -0.00000 -0.00000 -0.00000 -0.00240 D57 -0.00623 -0.00000 -0.00002 -0.00003 -0.00005 -0.00628 D58 3.13699 -0.00000 -0.00002 -0.00004 -0.00006 3.13693 D59 -0.00032 0.00000 0.00000 0.00001 0.00001 -0.00031 D60 -3.13988 0.00000 0.00000 0.00003 0.00004 -3.13984 D61 3.13834 -0.00000 -0.00001 -0.00003 -0.00004 3.13830 D62 -0.00122 -0.00000 -0.00000 -0.00001 -0.00001 -0.00123 D63 -0.00219 -0.00000 -0.00001 -0.00002 -0.00002 -0.00221 D64 -3.14087 0.00000 -0.00000 0.00001 0.00001 -3.14086 D65 3.13736 -0.00000 -0.00001 -0.00004 -0.00005 3.13731 D66 -0.00131 -0.00000 -0.00000 -0.00002 -0.00002 -0.00134 D67 0.00050 -0.00000 -0.00000 -0.00000 -0.00001 0.00050 D68 -3.13926 0.00000 0.00000 0.00002 0.00002 -3.13924 D69 3.13917 -0.00000 -0.00001 -0.00002 -0.00003 3.13914 D70 -0.00059 -0.00000 -0.00000 -0.00000 -0.00001 -0.00060 D71 0.00367 0.00000 0.00002 0.00003 0.00004 0.00372 D72 -3.13958 0.00000 0.00001 0.00003 0.00005 -3.13953 D73 -3.13974 -0.00000 0.00001 0.00001 0.00002 -3.13972 D74 0.00019 0.00000 0.00001 0.00001 0.00002 0.00021 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000837 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-1.077715D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5169 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4981 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0957 -DE/DX = 0.0 ! ! R4 R(1,21) 1.5048 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4297 -DE/DX = 0.0 ! ! R6 R(2,11) 1.3121 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3574 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0784 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4419 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0833 -DE/DX = 0.0 ! ! R11 R(5,6) 1.337 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0818 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0825 -DE/DX = 0.0 ! ! R14 R(11,12) 1.4688 -DE/DX = 0.0 ! ! R15 R(11,16) 1.4756 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0885 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0906 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0832 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0902 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0873 -DE/DX = 0.0 ! ! R21 R(16,19) 1.085 -DE/DX = 0.0 ! ! R22 R(21,22) 1.2395 -DE/DX = 0.0 ! ! R23 R(22,23) 1.4226 -DE/DX = 0.0 ! ! R24 R(23,24) 1.4004 -DE/DX = 0.0 ! ! R25 R(23,28) 1.3955 -DE/DX = 0.0 ! ! R26 R(24,25) 1.3851 -DE/DX = 0.0 ! ! R27 R(24,33) 1.0814 -DE/DX = 0.0 ! ! R28 R(25,26) 1.3975 -DE/DX = 0.0 ! ! R29 R(25,32) 1.0831 -DE/DX = 0.0 ! ! R30 R(26,27) 1.391 -DE/DX = 0.0 ! ! R31 R(26,31) 1.0832 -DE/DX = 0.0 ! ! R32 R(27,28) 1.3901 -DE/DX = 0.0 ! ! R33 R(27,30) 1.0827 -DE/DX = 0.0 ! ! R34 R(28,29) 1.0829 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.1329 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.636 -DE/DX = 0.0 ! ! A3 A(2,1,21) 108.4391 -DE/DX = 0.0 ! ! A4 A(6,1,20) 107.4975 -DE/DX = 0.0 ! ! A5 A(6,1,21) 106.9385 -DE/DX = 0.0 ! ! A6 A(20,1,21) 109.0431 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.8572 -DE/DX = 0.0 ! ! A8 A(1,2,11) 119.7819 -DE/DX = 0.0 ! ! A9 A(3,2,11) 121.3566 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5071 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.1378 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.3417 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.1329 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.5426 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.3219 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.737 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.1067 -DE/DX = 0.0 ! ! A18 A(6,5,8) 121.1562 -DE/DX = 0.0 ! ! A19 A(1,6,5) 122.4574 -DE/DX = 0.0 ! ! A20 A(1,6,7) 115.4077 -DE/DX = 0.0 ! ! A21 A(5,6,7) 122.1236 -DE/DX = 0.0 ! ! A22 A(2,11,12) 124.27 -DE/DX = 0.0 ! ! A23 A(2,11,16) 121.5112 -DE/DX = 0.0 ! ! A24 A(12,11,16) 114.2132 -DE/DX = 0.0 ! ! A25 A(11,12,13) 107.9393 -DE/DX = 0.0 ! ! A26 A(11,12,14) 109.4925 -DE/DX = 0.0 ! ! A27 A(11,12,15) 111.6907 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.1247 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.1841 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.3651 -DE/DX = 0.0 ! ! A31 A(11,16,17) 110.1426 -DE/DX = 0.0 ! ! A32 A(11,16,18) 110.4065 -DE/DX = 0.0 ! ! A33 A(11,16,19) 108.1417 -DE/DX = 0.0 ! ! A34 A(17,16,18) 110.0452 -DE/DX = 0.0 ! ! A35 A(17,16,19) 109.2474 -DE/DX = 0.0 ! ! A36 A(18,16,19) 108.8138 -DE/DX = 0.0 ! ! A37 A(1,21,22) 111.7827 -DE/DX = 0.0 ! ! A38 A(21,22,23) 116.2598 -DE/DX = 0.0 ! ! A39 A(22,23,24) 124.4521 -DE/DX = 0.0 ! ! A40 A(22,23,28) 115.0642 -DE/DX = 0.0 ! ! A41 A(24,23,28) 120.4835 -DE/DX = 0.0 ! ! A42 A(23,24,25) 119.2465 -DE/DX = 0.0 ! ! A43 A(23,24,33) 119.8511 -DE/DX = 0.0 ! ! A44 A(25,24,33) 120.9022 -DE/DX = 0.0 ! ! A45 A(24,25,26) 120.3676 -DE/DX = 0.0 ! ! A46 A(24,25,32) 119.7746 -DE/DX = 0.0 ! ! A47 A(26,25,32) 119.8577 -DE/DX = 0.0 ! ! A48 A(25,26,27) 120.2539 -DE/DX = 0.0 ! ! A49 A(25,26,31) 119.7816 -DE/DX = 0.0 ! ! A50 A(27,26,31) 119.9643 -DE/DX = 0.0 ! ! A51 A(26,27,28) 119.7602 -DE/DX = 0.0 ! ! A52 A(26,27,30) 120.2671 -DE/DX = 0.0 ! ! A53 A(28,27,30) 119.9726 -DE/DX = 0.0 ! ! A54 A(23,28,27) 119.8874 -DE/DX = 0.0 ! ! A55 A(23,28,29) 118.9168 -DE/DX = 0.0 ! ! A56 A(27,28,29) 121.1958 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 4.9419 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -175.8054 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 126.2739 -DE/DX = 0.0 ! ! D4 D(20,1,2,11) -54.4734 -DE/DX = 0.0 ! ! D5 D(21,1,2,3) -114.7704 -DE/DX = 0.0 ! ! D6 D(21,1,2,11) 64.4823 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -3.5416 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 177.6563 -DE/DX = 0.0 ! ! D9 D(20,1,6,5) -126.0273 -DE/DX = 0.0 ! ! D10 D(20,1,6,7) 55.1706 -DE/DX = 0.0 ! ! D11 D(21,1,6,5) 116.9955 -DE/DX = 0.0 ! ! D12 D(21,1,6,7) -61.8066 -DE/DX = 0.0 ! ! D13 D(2,1,21,22) -143.3757 -DE/DX = 0.0 ! ! D14 D(6,1,21,22) 91.9054 -DE/DX = 0.0 ! ! D15 D(20,1,21,22) -24.0468 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -3.4084 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) 177.9344 -DE/DX = 0.0 ! ! D18 D(11,2,3,4) 177.3511 -DE/DX = 0.0 ! ! D19 D(11,2,3,10) -1.306 -DE/DX = 0.0 ! ! D20 D(1,2,11,12) 4.899 -DE/DX = 0.0 ! ! D21 D(1,2,11,16) -176.0166 -DE/DX = 0.0 ! ! D22 D(3,2,11,12) -175.8675 -DE/DX = 0.0 ! ! D23 D(3,2,11,16) 3.2169 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 0.0846 -DE/DX = 0.0 ! ! D25 D(2,3,4,9) -179.3225 -DE/DX = 0.0 ! ! D26 D(10,3,4,5) 178.7524 -DE/DX = 0.0 ! ! D27 D(10,3,4,9) -0.6547 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 1.5164 -DE/DX = 0.0 ! ! D29 D(3,4,5,8) -178.3479 -DE/DX = 0.0 ! ! D30 D(9,4,5,6) -179.0754 -DE/DX = 0.0 ! ! D31 D(9,4,5,8) 1.0604 -DE/DX = 0.0 ! ! D32 D(4,5,6,1) 0.4288 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) 179.1512 -DE/DX = 0.0 ! ! D34 D(8,5,6,1) -179.7098 -DE/DX = 0.0 ! ! D35 D(8,5,6,7) -0.9874 -DE/DX = 0.0 ! ! D36 D(2,11,12,13) 136.1201 -DE/DX = 0.0 ! ! D37 D(2,11,12,14) -105.2009 -DE/DX = 0.0 ! ! D38 D(2,11,12,15) 16.0876 -DE/DX = 0.0 ! ! D39 D(16,11,12,13) -43.024 -DE/DX = 0.0 ! ! D40 D(16,11,12,14) 75.655 -DE/DX = 0.0 ! ! D41 D(16,11,12,15) -163.0565 -DE/DX = 0.0 ! ! D42 D(2,11,16,17) -71.8387 -DE/DX = 0.0 ! ! D43 D(2,11,16,18) 49.8964 -DE/DX = 0.0 ! ! D44 D(2,11,16,19) 168.8423 -DE/DX = 0.0 ! ! D45 D(12,11,16,17) 107.3316 -DE/DX = 0.0 ! ! D46 D(12,11,16,18) -130.9332 -DE/DX = 0.0 ! ! D47 D(12,11,16,19) -11.9873 -DE/DX = 0.0 ! ! D48 D(1,21,22,23) -177.8545 -DE/DX = 0.0 ! ! D49 D(21,22,23,24) 3.5009 -DE/DX = 0.0 ! ! D50 D(21,22,23,28) -176.6316 -DE/DX = 0.0 ! ! D51 D(22,23,24,25) -179.8797 -DE/DX = 0.0 ! ! D52 D(22,23,24,33) 0.2866 -DE/DX = 0.0 ! ! D53 D(28,23,24,25) 0.2595 -DE/DX = 0.0 ! ! D54 D(28,23,24,33) -179.5741 -DE/DX = 0.0 ! ! D55 D(22,23,28,27) 179.7699 -DE/DX = 0.0 ! ! D56 D(22,23,28,29) -0.137 -DE/DX = 0.0 ! ! D57 D(24,23,28,27) -0.3569 -DE/DX = 0.0 ! ! D58 D(24,23,28,29) 179.7362 -DE/DX = 0.0 ! ! D59 D(23,24,25,26) -0.0185 -DE/DX = 0.0 ! ! D60 D(23,24,25,32) -179.9016 -DE/DX = 0.0 ! ! D61 D(33,24,25,26) 179.8134 -DE/DX = 0.0 ! ! D62 D(33,24,25,32) -0.0698 -DE/DX = 0.0 ! ! D63 D(24,25,26,27) -0.1256 -DE/DX = 0.0 ! ! D64 D(24,25,26,31) -179.9584 -DE/DX = 0.0 ! ! D65 D(32,25,26,27) 179.7574 -DE/DX = 0.0 ! ! D66 D(32,25,26,31) -0.0753 -DE/DX = 0.0 ! ! D67 D(25,26,27,28) 0.0289 -DE/DX = 0.0 ! ! D68 D(25,26,27,30) -179.8664 -DE/DX = 0.0 ! ! D69 D(31,26,27,28) 179.8614 -DE/DX = 0.0 ! ! D70 D(31,26,27,30) -0.0339 -DE/DX = 0.0 ! ! D71 D(26,27,28,23) 0.2105 -DE/DX = 0.0 ! ! D72 D(26,27,28,29) -179.8848 -DE/DX = 0.0 ! ! D73 D(30,27,28,23) -179.8938 -DE/DX = 0.0 ! ! D74 D(30,27,28,29) 0.0109 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016989 -0.010166 -0.015662 2 6 0 -0.000980 0.014831 1.500916 3 6 0 1.242772 0.044143 2.205308 4 6 0 2.418657 -0.020017 1.530274 5 6 0 2.498522 -0.117856 0.093898 6 6 0 1.377161 -0.118098 -0.634165 7 1 0 1.392620 -0.176200 -1.715014 8 1 0 3.470475 -0.192235 -0.375261 9 1 0 3.342002 -0.006563 2.096612 10 1 0 1.253922 0.095860 3.282457 11 7 0 -1.147391 0.024104 2.139016 12 6 0 -2.458126 -0.091764 1.486438 13 1 0 -3.062044 -0.785880 2.068085 14 1 0 -2.946291 0.883457 1.474680 15 1 0 -2.369059 -0.461099 0.472040 16 6 0 -1.210963 0.135682 3.608988 17 1 0 -0.874687 -0.792816 4.070853 18 1 0 -0.599030 0.966016 3.952993 19 1 0 -2.242534 0.321531 3.889403 20 1 0 -0.577350 -0.856761 -0.377027 21 7 0 -0.593697 1.269287 -0.520039 22 7 0 -1.263142 1.085896 -1.546979 23 6 0 -1.846312 2.243468 -2.133242 24 6 0 -1.652228 3.550233 -1.668546 25 6 0 -2.276177 4.600376 -2.321593 26 6 0 -3.089797 4.358441 -3.431819 27 6 0 -3.278270 3.059695 -3.892868 28 6 0 -2.654294 2.000039 -3.244688 29 1 0 -2.783364 0.980152 -3.584900 30 1 0 -3.906828 2.872231 -4.754281 31 1 0 -3.572623 5.186846 -3.935762 32 1 0 -2.130730 5.614582 -1.970440 33 1 0 -1.018464 3.727831 -0.810506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516891 0.000000 3 C 2.537362 1.429667 0.000000 4 C 2.856225 2.420066 1.357384 0.000000 5 C 2.486283 2.871379 2.461952 1.441918 0.000000 6 C 1.498086 2.544703 2.847278 2.403981 1.336983 7 H 2.192653 3.510103 3.929368 3.407204 2.120987 8 H 3.476928 3.951445 3.417290 2.183356 1.081820 9 H 3.939216 3.395709 2.102653 1.083276 2.175939 10 H 3.524037 2.180650 1.078447 2.107173 3.429521 11 N 2.449407 1.312066 2.391167 3.617902 4.182744 12 C 2.896405 2.459500 3.772518 4.877507 5.148612 13 H 3.797918 3.214488 4.386253 5.560024 5.938314 14 H 3.435217 3.070840 4.334342 5.440774 5.705714 15 H 2.476776 2.625432 4.037922 4.923072 4.894298 16 C 3.829782 2.433646 2.828341 4.185622 5.116680 17 H 4.255260 2.832002 2.943534 4.230588 5.258354 18 H 4.133114 2.697239 2.701201 3.993528 5.065790 19 H 4.523826 3.289909 3.880783 5.235346 6.089050 20 H 1.095695 2.149080 3.285260 3.648835 3.198241 21 N 1.504771 2.451374 3.507295 3.865277 3.444256 22 N 2.277064 3.468415 4.630823 4.924243 4.276869 23 C 3.610388 4.645339 5.762160 6.060913 5.423429 24 C 4.265530 5.027044 5.973310 6.288977 5.812900 25 C 5.642077 6.388687 7.323599 7.630621 7.134007 26 C 6.356649 7.262205 8.316341 8.610246 7.981054 27 C 5.942685 7.007477 8.168300 8.446897 7.704703 28 C 4.647934 5.788081 6.979621 7.253669 6.494856 29 H 4.643508 5.876992 7.114239 7.363855 6.529739 30 H 6.794047 7.908722 9.107819 9.374033 8.571696 31 H 7.433803 8.310466 9.346024 9.637655 9.013147 32 H 6.330217 6.924115 7.736096 8.043670 7.651948 33 H 3.959364 4.490470 5.270473 5.598162 5.289276 6 7 8 9 10 6 C 0.000000 7 H 1.082521 0.000000 8 H 2.110566 2.472383 0.000000 9 H 3.366033 4.284549 2.482164 0.000000 10 H 3.924397 5.006793 4.286608 2.403496 0.000000 11 N 3.752881 4.620101 5.262422 4.489698 2.660622 12 C 4.382588 5.008460 6.214848 5.832757 4.127976 13 H 5.239717 5.876018 6.999726 6.451353 4.569434 14 H 4.913510 5.488458 6.764191 6.381345 4.640060 15 H 3.921161 4.360574 5.906807 5.955002 4.618943 16 C 4.976659 5.934721 6.156105 4.799687 2.486738 17 H 5.259587 6.244771 6.245724 4.721894 2.437681 18 H 5.111032 6.115361 6.052785 4.463607 2.154117 19 H 5.810175 6.698625 7.147712 5.874417 3.555913 20 H 2.105198 2.476723 4.102011 4.712011 4.201532 21 N 2.412912 2.731823 4.321401 4.895343 4.387437 22 N 3.042044 2.945199 5.041198 5.972987 5.535272 23 C 4.267904 4.064529 6.106666 7.062075 6.599505 24 C 4.868654 4.812438 6.474622 7.195105 6.700061 25 C 6.201475 6.053404 7.731839 8.503432 8.009846 26 C 6.915200 6.603216 8.549174 9.538598 9.061953 27 C 6.510802 6.085333 8.276120 9.439481 8.989458 28 C 5.249188 4.842875 7.110026 8.277168 7.842427 29 H 5.217563 4.719372 7.126484 8.412687 8.015126 30 H 7.337437 6.827462 9.109960 10.381124 9.946393 31 H 7.971407 7.638562 9.550754 10.543864 10.065602 32 H 6.852340 6.783245 8.224185 8.836797 8.336971 33 H 4.534455 4.676850 5.975527 6.435114 5.925141 11 12 13 14 15 11 N 0.000000 12 C 1.468778 0.000000 13 H 2.080145 1.088498 0.000000 14 H 2.101398 1.090642 1.775448 0.000000 15 H 2.122900 1.083210 1.770048 1.773786 0.000000 16 C 1.475571 2.472320 2.578791 2.850580 3.396730 17 H 2.115117 3.110941 2.965748 3.720424 3.910836 18 H 2.116225 3.264816 3.562086 3.414452 4.157727 19 H 2.086062 2.447760 2.283671 2.577193 3.508117 20 H 2.726049 2.755910 3.486732 3.474055 2.021802 21 N 2.987915 3.058514 4.124905 3.108451 2.670275 22 N 3.837625 3.466482 4.450650 3.464736 2.773570 23 C 4.864797 4.350828 5.320347 4.009573 3.791496 24 C 5.214017 4.885441 5.895071 4.320435 4.602906 25 C 6.489488 6.045692 6.992754 5.355019 5.782002 26 C 7.320767 6.662777 7.530854 6.014137 6.244001 27 C 7.080896 6.288184 7.097053 5.801447 5.681116 28 C 5.929532 5.176647 6.012750 4.858441 4.466837 29 H 6.029399 5.193579 5.928977 5.063126 4.325231 30 H 7.952602 7.059078 7.787176 6.608919 6.386726 31 H 8.332981 7.648927 8.484121 6.941493 7.264748 32 H 7.007712 6.679789 7.625152 5.909106 6.552589 33 H 4.736444 4.683790 5.730279 4.126627 4.584340 16 17 18 19 20 16 C 0.000000 17 H 1.090188 0.000000 18 H 1.087315 1.784200 0.000000 19 H 1.085040 1.773612 1.766497 0.000000 20 H 4.156288 4.458266 4.698091 4.729020 0.000000 21 N 4.326077 5.040587 4.483305 4.802092 2.130916 22 N 5.243055 5.936371 5.541219 5.576532 2.369181 23 C 6.149767 6.975233 6.342700 6.334278 3.782324 24 C 6.301289 7.239292 6.276074 6.454748 4.716458 25 C 7.499331 8.480216 7.442568 7.542289 6.037193 26 C 8.422273 9.366550 8.499878 8.403261 6.545417 27 C 8.312728 9.167328 8.550985 8.314687 5.915634 28 C 7.247890 8.030204 7.556449 7.340448 4.549558 29 H 7.411991 8.086843 7.848015 7.522731 4.304787 30 H 9.203297 10.025440 9.507461 9.164563 6.644634 31 H 9.381628 10.350899 9.428155 9.309867 7.626364 32 H 7.873648 8.895483 7.683900 7.897256 6.843262 33 H 5.698466 6.654667 5.522180 5.932147 4.626118 21 22 23 24 25 21 N 0.000000 22 N 1.239514 0.000000 23 C 2.262851 1.422590 0.000000 24 C 2.764465 2.497823 1.400444 0.000000 25 C 4.143970 3.738694 2.403180 1.385130 0.000000 26 C 4.924617 4.195097 2.775909 2.414320 1.397538 27 C 4.667811 3.668762 2.411019 2.798616 2.418014 28 C 3.493389 2.377641 1.395494 2.427233 2.785108 29 H 3.777779 2.544676 2.140408 3.399588 3.867713 30 H 5.610265 4.524031 3.392774 3.881324 3.400512 31 H 5.990695 5.278046 3.859106 3.392151 2.151804 32 H 4.831948 4.630446 3.387006 2.140478 1.083088 33 H 2.511819 2.753557 2.153670 1.081402 2.150944 26 27 28 29 30 26 C 0.000000 27 C 1.390982 0.000000 28 C 2.405564 1.390091 0.000000 29 H 3.395610 2.159693 1.082854 0.000000 30 H 2.150643 1.082710 2.146726 2.491904 0.000000 31 H 1.083205 2.147849 3.387720 4.294450 2.477722 32 H 2.152518 3.397062 3.868171 4.950794 4.292411 33 H 3.399908 3.879959 3.403886 4.285075 4.962667 31 32 33 31 H 0.000000 32 H 2.474774 0.000000 33 H 4.291815 2.478389 0.000000 Stoichiometry C14H16N3(1+) Framework group C1[X(C14H16N3)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272319 -0.585878 -0.693535 2 6 0 -2.334801 0.284626 -0.049862 3 6 0 -3.409986 -0.344228 0.651899 4 6 0 -3.515557 -1.697175 0.681575 5 6 0 -2.577209 -2.575445 0.027914 6 6 0 -1.527854 -2.060220 -0.620870 7 1 0 -0.792686 -2.683852 -1.113274 8 1 0 -2.738960 -3.644240 0.070934 9 1 0 -4.349070 -2.139770 1.213412 10 1 0 -4.158361 0.255186 1.145543 11 7 0 -2.245080 1.590997 -0.132688 12 6 0 -1.220006 2.302115 -0.907829 13 1 0 -1.709088 3.110596 -1.448185 14 1 0 -0.477744 2.723744 -0.229025 15 1 0 -0.727753 1.647118 -1.616356 16 6 0 -3.208032 2.475113 0.551688 17 1 0 -4.176180 2.433845 0.052191 18 1 0 -3.313947 2.185413 1.594334 19 1 0 -2.825706 3.489601 0.507492 20 1 0 -1.170695 -0.320909 -1.751841 21 7 0 0.036897 -0.332953 0.003830 22 7 0 0.992044 -0.364038 -0.785551 23 6 0 2.283870 -0.183152 -0.217899 24 6 0 2.534854 -0.047524 1.153179 25 6 0 3.838189 0.126591 1.588597 26 6 0 4.890666 0.166051 0.669986 27 6 0 4.638567 0.028054 -0.690981 28 6 0 3.333788 -0.149072 -1.136548 29 1 0 3.111273 -0.260756 -2.190392 30 1 0 5.454020 0.056432 -1.402664 31 1 0 5.906362 0.301983 1.021010 32 1 0 4.042223 0.230777 2.647178 33 1 0 1.714263 -0.082355 1.856632 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8908946 0.2486997 0.2198177 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.42690 -14.39421 -14.39360 -10.29311 -10.25623 Alpha occ. eigenvalues -- -10.23282 -10.23156 -10.23012 -10.22454 -10.22047 Alpha occ. eigenvalues -- -10.21410 -10.20758 -10.19597 -10.19469 -10.19457 Alpha occ. eigenvalues -- -10.19196 -10.19090 -1.07433 -1.02923 -0.90077 Alpha occ. eigenvalues -- -0.88154 -0.82974 -0.80448 -0.78199 -0.77017 Alpha occ. eigenvalues -- -0.76219 -0.73162 -0.68869 -0.65256 -0.62937 Alpha occ. eigenvalues -- -0.61967 -0.59499 -0.57590 -0.55211 -0.53753 Alpha occ. eigenvalues -- -0.52907 -0.51603 -0.50402 -0.49905 -0.48552 Alpha occ. eigenvalues -- -0.47396 -0.46379 -0.45394 -0.44840 -0.44420 Alpha occ. eigenvalues -- -0.44032 -0.43658 -0.42540 -0.41706 -0.40295 Alpha occ. eigenvalues -- -0.39051 -0.38297 -0.37329 -0.37218 -0.36537 Alpha occ. eigenvalues -- -0.34981 -0.27937 -0.27752 -0.27083 -0.26225 Alpha virt. eigenvalues -- -0.12891 -0.10176 -0.03198 -0.03003 -0.00489 Alpha virt. eigenvalues -- 0.00025 0.00677 0.01198 0.01566 0.02366 Alpha virt. eigenvalues -- 0.03061 0.03189 0.03410 0.03771 0.04292 Alpha virt. eigenvalues -- 0.04604 0.04693 0.05249 0.05727 0.06362 Alpha virt. eigenvalues -- 0.06599 0.06899 0.07229 0.07763 0.08276 Alpha virt. eigenvalues -- 0.08516 0.09088 0.09544 0.09813 0.10606 Alpha virt. eigenvalues -- 0.10991 0.11660 0.12354 0.12498 0.12585 Alpha virt. eigenvalues -- 0.12895 0.13233 0.13587 0.14119 0.14394 Alpha virt. eigenvalues -- 0.14447 0.14599 0.14790 0.15193 0.15576 Alpha virt. eigenvalues -- 0.15864 0.16561 0.16723 0.17161 0.17362 Alpha virt. eigenvalues -- 0.17689 0.18087 0.18203 0.18972 0.19089 Alpha virt. eigenvalues -- 0.19614 0.19740 0.20096 0.20111 0.20143 Alpha virt. eigenvalues -- 0.20919 0.21033 0.21595 0.21845 0.22348 Alpha virt. eigenvalues -- 0.22475 0.22675 0.22892 0.22936 0.23508 Alpha virt. eigenvalues -- 0.23596 0.23956 0.24135 0.24942 0.25175 Alpha virt. eigenvalues -- 0.25621 0.25853 0.26252 0.26438 0.26908 Alpha virt. eigenvalues -- 0.27146 0.27321 0.27959 0.28648 0.28820 Alpha virt. eigenvalues -- 0.29146 0.30001 0.30144 0.30515 0.30639 Alpha virt. eigenvalues -- 0.31499 0.31844 0.31920 0.32326 0.33076 Alpha virt. eigenvalues -- 0.34035 0.35089 0.35577 0.36431 0.36459 Alpha virt. eigenvalues -- 0.38417 0.39068 0.40941 0.41862 0.42766 Alpha virt. eigenvalues -- 0.43466 0.44072 0.45093 0.46143 0.46568 Alpha virt. eigenvalues -- 0.47429 0.47940 0.48538 0.49065 0.49673 Alpha virt. eigenvalues -- 0.50188 0.50283 0.50641 0.50988 0.51180 Alpha virt. eigenvalues -- 0.51707 0.52229 0.53120 0.53628 0.53868 Alpha virt. eigenvalues -- 0.53904 0.55001 0.55567 0.56121 0.56429 Alpha virt. eigenvalues -- 0.57080 0.58876 0.59223 0.59905 0.60589 Alpha virt. eigenvalues -- 0.60998 0.61776 0.61951 0.62210 0.62716 Alpha virt. eigenvalues -- 0.63386 0.63663 0.64022 0.64251 0.64901 Alpha virt. eigenvalues -- 0.65377 0.65884 0.66576 0.67116 0.68022 Alpha virt. eigenvalues -- 0.68199 0.68879 0.69086 0.69858 0.70730 Alpha virt. eigenvalues -- 0.71187 0.71551 0.71888 0.72286 0.72870 Alpha virt. eigenvalues -- 0.73685 0.74100 0.74694 0.75260 0.75855 Alpha virt. eigenvalues -- 0.76380 0.76676 0.77273 0.77582 0.78357 Alpha virt. eigenvalues -- 0.79021 0.79375 0.79770 0.80029 0.80424 Alpha virt. eigenvalues -- 0.80726 0.81860 0.81946 0.82363 0.83079 Alpha virt. eigenvalues -- 0.83682 0.84028 0.84720 0.85141 0.86057 Alpha virt. eigenvalues -- 0.86501 0.87947 0.89554 0.91499 0.92594 Alpha virt. eigenvalues -- 0.93090 0.94517 0.95097 0.95775 0.96636 Alpha virt. eigenvalues -- 0.98407 0.99769 1.00874 1.01074 1.03109 Alpha virt. eigenvalues -- 1.03670 1.04937 1.06140 1.07238 1.09833 Alpha virt. eigenvalues -- 1.10007 1.10495 1.11846 1.12507 1.13302 Alpha virt. eigenvalues -- 1.13490 1.15111 1.15491 1.16365 1.18111 Alpha virt. eigenvalues -- 1.19088 1.20444 1.20702 1.21589 1.22155 Alpha virt. eigenvalues -- 1.22502 1.23099 1.24991 1.26347 1.26451 Alpha virt. eigenvalues -- 1.27197 1.29191 1.29412 1.29819 1.30791 Alpha virt. eigenvalues -- 1.31794 1.32114 1.32379 1.32835 1.33825 Alpha virt. eigenvalues -- 1.33882 1.35460 1.36020 1.37366 1.38401 Alpha virt. eigenvalues -- 1.39376 1.41097 1.41713 1.43864 1.44408 Alpha virt. eigenvalues -- 1.45128 1.45499 1.47645 1.48040 1.48601 Alpha virt. eigenvalues -- 1.49694 1.51403 1.51807 1.52871 1.54837 Alpha virt. eigenvalues -- 1.56103 1.56568 1.57071 1.57546 1.59353 Alpha virt. eigenvalues -- 1.60370 1.61565 1.62182 1.62406 1.63518 Alpha virt. eigenvalues -- 1.67028 1.68791 1.69843 1.70862 1.74761 Alpha virt. eigenvalues -- 1.76895 1.77269 1.78316 1.80195 1.81949 Alpha virt. eigenvalues -- 1.82238 1.82932 1.85456 1.86325 1.88467 Alpha virt. eigenvalues -- 1.89968 1.91721 1.94455 1.95387 1.97705 Alpha virt. eigenvalues -- 1.98627 1.99486 2.00065 2.04042 2.04391 Alpha virt. eigenvalues -- 2.06399 2.11079 2.13412 2.14298 2.16085 Alpha virt. eigenvalues -- 2.18983 2.19943 2.20607 2.22904 2.23517 Alpha virt. eigenvalues -- 2.25030 2.25947 2.29036 2.30088 2.31793 Alpha virt. eigenvalues -- 2.33210 2.33742 2.34102 2.34878 2.37679 Alpha virt. eigenvalues -- 2.39299 2.39827 2.42757 2.45395 2.49562 Alpha virt. eigenvalues -- 2.54021 2.55661 2.58252 2.61607 2.62784 Alpha virt. eigenvalues -- 2.63207 2.64584 2.65279 2.66094 2.66578 Alpha virt. eigenvalues -- 2.70718 2.72877 2.73801 2.74335 2.74706 Alpha virt. eigenvalues -- 2.74999 2.76763 2.77011 2.77927 2.79166 Alpha virt. eigenvalues -- 2.80781 2.82253 2.82531 2.82978 2.83946 Alpha virt. eigenvalues -- 2.85096 2.86037 2.86739 2.88567 2.92340 Alpha virt. eigenvalues -- 2.95767 2.97482 3.00091 3.01083 3.03117 Alpha virt. eigenvalues -- 3.03773 3.04130 3.06517 3.07288 3.08834 Alpha virt. eigenvalues -- 3.09786 3.12259 3.12478 3.13445 3.14747 Alpha virt. eigenvalues -- 3.16186 3.18727 3.19383 3.20274 3.20998 Alpha virt. eigenvalues -- 3.22605 3.23640 3.25503 3.27123 3.27824 Alpha virt. eigenvalues -- 3.28261 3.28600 3.28778 3.29409 3.31418 Alpha virt. eigenvalues -- 3.31773 3.32558 3.35135 3.35485 3.37586 Alpha virt. eigenvalues -- 3.38645 3.38933 3.39886 3.40315 3.42365 Alpha virt. eigenvalues -- 3.43284 3.43813 3.46017 3.46244 3.47166 Alpha virt. eigenvalues -- 3.47394 3.49877 3.50807 3.53075 3.54109 Alpha virt. eigenvalues -- 3.54838 3.55719 3.56848 3.57089 3.57746 Alpha virt. eigenvalues -- 3.58346 3.58723 3.59306 3.60684 3.61412 Alpha virt. eigenvalues -- 3.62052 3.63845 3.65380 3.65552 3.65951 Alpha virt. eigenvalues -- 3.69827 3.70694 3.71683 3.73636 3.73640 Alpha virt. eigenvalues -- 3.74953 3.75065 3.76129 3.78348 3.79134 Alpha virt. eigenvalues -- 3.80366 3.82714 3.83394 3.84034 3.85360 Alpha virt. eigenvalues -- 3.86388 3.89865 3.90557 3.91227 3.92948 Alpha virt. eigenvalues -- 3.93159 3.94019 3.94691 3.95690 3.96242 Alpha virt. eigenvalues -- 3.98529 4.00252 4.02584 4.06601 4.08730 Alpha virt. eigenvalues -- 4.11331 4.18565 4.21332 4.23357 4.25777 Alpha virt. eigenvalues -- 4.28263 4.31245 4.32887 4.41295 4.51746 Alpha virt. eigenvalues -- 4.53233 4.55973 4.60340 4.65890 4.71122 Alpha virt. eigenvalues -- 4.76539 4.79593 4.80232 4.81788 4.93049 Alpha virt. eigenvalues -- 4.97511 4.99109 5.03465 5.04956 5.07921 Alpha virt. eigenvalues -- 5.11294 5.13106 5.13714 5.17969 5.21101 Alpha virt. eigenvalues -- 5.24437 5.28470 5.44303 5.46875 5.53264 Alpha virt. eigenvalues -- 5.55324 5.76313 6.02091 23.65936 23.73136 Alpha virt. eigenvalues -- 23.87279 23.91689 23.97952 23.98686 23.99768 Alpha virt. eigenvalues -- 24.02548 24.07455 24.08723 24.10162 24.12071 Alpha virt. eigenvalues -- 24.12988 24.25273 35.54077 35.63218 35.72175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.178254 -2.266969 0.505141 -0.975127 0.349907 -1.793516 2 C -2.266969 8.517658 -1.180932 0.424498 -0.808251 0.656858 3 C 0.505141 -1.180932 7.427418 -0.150493 0.424510 -0.831361 4 C -0.975127 0.424498 -0.150493 6.092583 -0.026394 0.522940 5 C 0.349907 -0.808251 0.424510 -0.026394 5.882527 -0.090202 6 C -1.793516 0.656858 -0.831361 0.522940 -0.090202 7.386212 7 H -0.058310 0.013339 -0.001659 0.021336 -0.077005 0.451818 8 H 0.025169 -0.000899 0.024953 -0.078929 0.453074 -0.073666 9 H -0.003108 0.041137 -0.079368 0.439612 -0.076579 0.024790 10 H -0.005108 -0.151602 0.539008 -0.051821 0.026007 -0.006819 11 N -0.127533 0.423240 -0.086509 -0.057742 -0.005282 0.012545 12 C 0.113811 -0.203728 -0.163155 0.000554 -0.008140 0.028373 13 H -0.005395 0.001601 0.004419 0.001448 -0.000677 -0.001436 14 H 0.021750 -0.032817 -0.002423 -0.003134 0.001906 -0.007397 15 H 0.061323 -0.058008 -0.039204 0.000739 -0.000681 0.045716 16 C -0.067446 -0.145340 0.024116 -0.043592 0.000816 0.034800 17 H 0.023057 -0.054845 0.021961 0.002908 0.001704 -0.002280 18 H -0.014693 0.009379 -0.003080 0.007331 -0.000423 0.001754 19 H -0.014977 -0.002221 0.017378 0.006049 -0.000212 0.000066 20 H 0.364176 -0.034363 -0.003068 -0.000424 0.017319 -0.038234 21 N -0.528328 0.301248 -0.129875 0.041639 0.097134 -0.082004 22 N 0.371718 -0.225366 0.128528 -0.009028 -0.071267 0.106125 23 C 0.257076 -0.067573 0.036620 -0.039219 0.051266 -0.242728 24 C -0.442634 0.383234 -0.029863 0.037097 -0.127016 0.045404 25 C -0.124889 0.022355 -0.020781 0.006418 0.001972 0.032159 26 C -0.002274 -0.001130 -0.000287 0.000423 -0.000503 0.005584 27 C 0.031692 -0.025851 0.001838 -0.000954 0.003239 -0.008329 28 C 0.326018 -0.376635 0.019674 -0.013978 0.103966 0.084106 29 H -0.002234 -0.000017 -0.000061 0.000025 -0.000022 0.001136 30 H -0.000015 0.000000 -0.000002 0.000001 0.000000 0.000044 31 H 0.000029 0.000006 0.000001 -0.000000 -0.000001 -0.000008 32 H -0.000428 0.000244 -0.000014 0.000015 -0.000024 0.000106 33 H 0.001705 0.001414 -0.000558 0.000380 -0.000379 -0.001070 7 8 9 10 11 12 1 C -0.058310 0.025169 -0.003108 -0.005108 -0.127533 0.113811 2 C 0.013339 -0.000899 0.041137 -0.151602 0.423240 -0.203728 3 C -0.001659 0.024953 -0.079368 0.539008 -0.086509 -0.163155 4 C 0.021336 -0.078929 0.439612 -0.051821 -0.057742 0.000554 5 C -0.077005 0.453074 -0.076579 0.026007 -0.005282 -0.008140 6 C 0.451818 -0.073666 0.024790 -0.006819 0.012545 0.028373 7 H 0.507554 -0.005763 -0.000316 0.000070 -0.000507 0.000125 8 H -0.005763 0.527138 -0.003294 -0.000260 0.000304 0.000132 9 H -0.000316 -0.003294 0.518024 -0.006707 -0.000135 0.000184 10 H 0.000070 -0.000260 -0.006707 0.515971 0.002920 -0.000557 11 N -0.000507 0.000304 -0.000135 0.002920 6.226408 0.350662 12 C 0.000125 0.000132 0.000184 -0.000557 0.350662 5.133379 13 H -0.000002 0.000000 -0.000001 -0.000006 -0.039193 0.402864 14 H 0.000008 -0.000000 -0.000001 0.000035 -0.017539 0.426398 15 H 0.000021 -0.000001 -0.000001 0.000047 -0.014886 0.382718 16 C -0.000113 0.000068 0.000507 0.002046 0.361826 -0.096867 17 H -0.000002 0.000000 0.000029 -0.002660 -0.022307 -0.000742 18 H 0.000000 0.000000 0.000042 -0.001788 -0.027074 -0.003294 19 H -0.000000 -0.000000 -0.000001 0.000540 -0.032859 0.000620 20 H -0.003498 -0.000269 0.000059 -0.000309 0.004615 -0.004088 21 N 0.002915 -0.000312 0.000112 0.000038 -0.011695 -0.014472 22 N 0.003832 -0.000597 -0.000079 -0.000175 0.001766 0.017410 23 C -0.002482 0.000037 0.000020 -0.000406 -0.014527 -0.026164 24 C 0.012440 -0.000008 -0.000003 0.000425 -0.000408 0.023659 25 C 0.000752 -0.000007 0.000002 0.000031 0.003569 0.005638 26 C -0.000074 -0.000000 0.000000 -0.000000 -0.000324 0.000406 27 C -0.000178 -0.000005 -0.000000 0.000001 0.001009 0.000116 28 C -0.012568 -0.000027 0.000001 -0.000084 0.003633 -0.016666 29 H 0.000018 0.000000 -0.000000 0.000000 -0.000022 0.000165 30 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000001 31 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000002 32 H -0.000000 0.000000 -0.000000 0.000000 -0.000002 0.000011 33 H 0.000002 0.000000 0.000000 0.000002 -0.000140 -0.000900 13 14 15 16 17 18 1 C -0.005395 0.021750 0.061323 -0.067446 0.023057 -0.014693 2 C 0.001601 -0.032817 -0.058008 -0.145340 -0.054845 0.009379 3 C 0.004419 -0.002423 -0.039204 0.024116 0.021961 -0.003080 4 C 0.001448 -0.003134 0.000739 -0.043592 0.002908 0.007331 5 C -0.000677 0.001906 -0.000681 0.000816 0.001704 -0.000423 6 C -0.001436 -0.007397 0.045716 0.034800 -0.002280 0.001754 7 H -0.000002 0.000008 0.000021 -0.000113 -0.000002 0.000000 8 H 0.000000 -0.000000 -0.000001 0.000068 0.000000 0.000000 9 H -0.000001 -0.000001 -0.000001 0.000507 0.000029 0.000042 10 H -0.000006 0.000035 0.000047 0.002046 -0.002660 -0.001788 11 N -0.039193 -0.017539 -0.014886 0.361826 -0.022307 -0.027074 12 C 0.402864 0.426398 0.382718 -0.096867 -0.000742 -0.003294 13 H 0.499778 -0.029024 -0.015383 0.001503 0.001697 -0.000361 14 H -0.029024 0.475446 -0.023939 -0.011408 -0.000542 0.000906 15 H -0.015383 -0.023939 0.478643 0.002147 -0.000113 -0.000423 16 C 0.001503 -0.011408 0.002147 5.037064 0.412835 0.403192 17 H 0.001697 -0.000542 -0.000113 0.412835 0.486123 -0.031583 18 H -0.000361 0.000906 -0.000423 0.403192 -0.031583 0.501039 19 H -0.002034 0.001553 0.000929 0.400522 -0.020323 -0.019008 20 H 0.000635 -0.000705 0.004018 0.003412 0.000151 -0.000047 21 N 0.003505 -0.007143 0.000121 0.011892 -0.000857 0.001536 22 N -0.003459 0.009656 -0.001341 -0.010782 0.000032 -0.000401 23 C 0.001629 0.002329 -0.001280 -0.002684 -0.000010 0.000731 24 C 0.000139 -0.007114 0.010934 0.003577 -0.000112 -0.000325 25 C 0.000100 -0.000871 0.000201 0.001188 -0.000009 0.000035 26 C -0.000024 0.000128 0.000033 -0.000018 -0.000001 0.000003 27 C -0.000060 0.000478 -0.000736 -0.000397 0.000003 -0.000008 28 C -0.001177 0.006949 -0.011397 -0.003459 0.000029 0.000017 29 H 0.000001 -0.000001 0.000021 -0.000001 0.000000 -0.000000 30 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 31 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000003 -0.000000 -0.000000 33 H -0.000001 0.000033 -0.000001 -0.000148 0.000000 -0.000002 19 20 21 22 23 24 1 C -0.014977 0.364176 -0.528328 0.371718 0.257076 -0.442634 2 C -0.002221 -0.034363 0.301248 -0.225366 -0.067573 0.383234 3 C 0.017378 -0.003068 -0.129875 0.128528 0.036620 -0.029863 4 C 0.006049 -0.000424 0.041639 -0.009028 -0.039219 0.037097 5 C -0.000212 0.017319 0.097134 -0.071267 0.051266 -0.127016 6 C 0.000066 -0.038234 -0.082004 0.106125 -0.242728 0.045404 7 H -0.000000 -0.003498 0.002915 0.003832 -0.002482 0.012440 8 H -0.000000 -0.000269 -0.000312 -0.000597 0.000037 -0.000008 9 H -0.000001 0.000059 0.000112 -0.000079 0.000020 -0.000003 10 H 0.000540 -0.000309 0.000038 -0.000175 -0.000406 0.000425 11 N -0.032859 0.004615 -0.011695 0.001766 -0.014527 -0.000408 12 C 0.000620 -0.004088 -0.014472 0.017410 -0.026164 0.023659 13 H -0.002034 0.000635 0.003505 -0.003459 0.001629 0.000139 14 H 0.001553 -0.000705 -0.007143 0.009656 0.002329 -0.007114 15 H 0.000929 0.004018 0.000121 -0.001341 -0.001280 0.010934 16 C 0.400522 0.003412 0.011892 -0.010782 -0.002684 0.003577 17 H -0.020323 0.000151 -0.000857 0.000032 -0.000010 -0.000112 18 H -0.019008 -0.000047 0.001536 -0.000401 0.000731 -0.000325 19 H 0.491290 -0.000023 0.000066 0.000239 -0.000116 0.000086 20 H -0.000023 0.511739 0.054609 -0.047971 0.007608 0.001316 21 N 0.000066 0.054609 7.472718 -0.495691 0.146425 0.091277 22 N 0.000239 -0.047971 -0.495691 7.477919 0.225448 0.025828 23 C -0.000116 0.007608 0.146425 0.225448 7.807091 0.290860 24 C 0.000086 0.001316 0.091277 0.025828 0.290860 8.243329 25 C 0.000018 0.002124 0.235844 -0.146112 -0.022315 -0.475325 26 C 0.000001 -0.000218 -0.026066 0.016291 -0.674290 0.072120 27 C 0.000002 -0.000807 -0.051678 0.045262 -0.050260 -0.443644 28 C 0.000037 -0.007567 -0.408669 -0.113203 -1.561141 -2.176393 29 H -0.000000 0.000029 0.005238 0.015400 -0.121048 -0.009932 30 H -0.000000 -0.000000 0.000072 -0.000814 0.023903 0.000154 31 H 0.000000 0.000000 -0.000093 0.000600 -0.010425 0.029223 32 H -0.000000 0.000000 -0.000003 0.000082 0.025497 -0.112760 33 H 0.000001 -0.000032 0.012355 -0.013723 -0.104436 0.513031 25 26 27 28 29 30 1 C -0.124889 -0.002274 0.031692 0.326018 -0.002234 -0.000015 2 C 0.022355 -0.001130 -0.025851 -0.376635 -0.000017 0.000000 3 C -0.020781 -0.000287 0.001838 0.019674 -0.000061 -0.000002 4 C 0.006418 0.000423 -0.000954 -0.013978 0.000025 0.000001 5 C 0.001972 -0.000503 0.003239 0.103966 -0.000022 0.000000 6 C 0.032159 0.005584 -0.008329 0.084106 0.001136 0.000044 7 H 0.000752 -0.000074 -0.000178 -0.012568 0.000018 -0.000000 8 H -0.000007 -0.000000 -0.000005 -0.000027 0.000000 0.000000 9 H 0.000002 0.000000 -0.000000 0.000001 -0.000000 -0.000000 10 H 0.000031 -0.000000 0.000001 -0.000084 0.000000 0.000000 11 N 0.003569 -0.000324 0.001009 0.003633 -0.000022 -0.000000 12 C 0.005638 0.000406 0.000116 -0.016666 0.000165 0.000001 13 H 0.000100 -0.000024 -0.000060 -0.001177 0.000001 0.000000 14 H -0.000871 0.000128 0.000478 0.006949 -0.000001 -0.000000 15 H 0.000201 0.000033 -0.000736 -0.011397 0.000021 -0.000000 16 C 0.001188 -0.000018 -0.000397 -0.003459 -0.000001 0.000000 17 H -0.000009 -0.000001 0.000003 0.000029 0.000000 0.000000 18 H 0.000035 0.000003 -0.000008 0.000017 -0.000000 -0.000000 19 H 0.000018 0.000001 0.000002 0.000037 -0.000000 -0.000000 20 H 0.002124 -0.000218 -0.000807 -0.007567 0.000029 -0.000000 21 N 0.235844 -0.026066 -0.051678 -0.408669 0.005238 0.000072 22 N -0.146112 0.016291 0.045262 -0.113203 0.015400 -0.000814 23 C -0.022315 -0.674290 -0.050260 -1.561141 -0.121048 0.023903 24 C -0.475325 0.072120 -0.443644 -2.176393 -0.009932 0.000154 25 C 6.685220 0.163091 0.535452 -0.961996 -0.003804 0.020767 26 C 0.163091 5.382212 0.168979 0.590419 0.021101 -0.070656 27 C 0.535452 0.168979 5.644834 -0.065397 -0.061473 0.453567 28 C -0.961996 0.590419 -0.065397 10.236990 0.514501 -0.081672 29 H -0.003804 0.021101 -0.061473 0.514501 0.524818 -0.004942 30 H 0.020767 -0.070656 0.453567 -0.081672 -0.004942 0.548875 31 H -0.080552 0.462433 -0.080444 0.024306 -0.000309 -0.005042 32 H 0.491450 -0.080388 0.032826 -0.012496 0.000080 -0.000341 33 H -0.084716 0.026928 -0.009060 0.010209 -0.000295 0.000082 31 32 33 1 C 0.000029 -0.000428 0.001705 2 C 0.000006 0.000244 0.001414 3 C 0.000001 -0.000014 -0.000558 4 C -0.000000 0.000015 0.000380 5 C -0.000001 -0.000024 -0.000379 6 C -0.000008 0.000106 -0.001070 7 H -0.000000 -0.000000 0.000002 8 H -0.000000 0.000000 0.000000 9 H 0.000000 -0.000000 0.000000 10 H -0.000000 0.000000 0.000002 11 N 0.000000 -0.000002 -0.000140 12 C 0.000002 0.000011 -0.000900 13 H 0.000000 0.000000 -0.000001 14 H 0.000000 0.000000 0.000033 15 H -0.000000 0.000000 -0.000001 16 C 0.000000 0.000003 -0.000148 17 H -0.000000 -0.000000 0.000000 18 H 0.000000 -0.000000 -0.000002 19 H 0.000000 -0.000000 0.000001 20 H 0.000000 0.000000 -0.000032 21 N -0.000093 -0.000003 0.012355 22 N 0.000600 0.000082 -0.013723 23 C -0.010425 0.025497 -0.104436 24 C 0.029223 -0.112760 0.513031 25 C -0.080552 0.491450 -0.084716 26 C 0.462433 -0.080388 0.026928 27 C -0.080444 0.032826 -0.009060 28 C 0.024306 -0.012496 0.010209 29 H -0.000309 0.000080 -0.000295 30 H -0.005042 -0.000341 0.000082 31 H 0.547249 -0.004785 -0.000331 32 H -0.004785 0.549926 -0.004896 33 H -0.000331 -0.004896 0.523542 Mulliken charges: 1 1 C -0.197840 2 C 0.840338 3 C -0.452871 4 C -0.155162 5 C -0.122286 6 C -0.261484 7 H 0.148248 8 H 0.133161 9 H 0.145074 10 H 0.141162 11 N 0.066190 12 C -0.348457 13 H 0.178914 14 H 0.196484 15 H 0.179781 16 C -0.319261 17 H 0.185855 18 H 0.176545 19 H 0.172375 20 H 0.169815 21 N 0.278141 22 N -0.306129 23 C 0.064563 24 C 0.041402 25 C -0.287008 26 C -0.053899 27 C -0.120015 28 C -0.096329 29 H 0.121629 30 H 0.116019 31 H 0.118142 32 H 0.115898 33 H 0.131004 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028024 2 C 0.840338 3 C -0.311709 4 C -0.010088 5 C 0.010875 6 C -0.113237 11 N 0.066190 12 C 0.206722 16 C 0.215515 21 N 0.278141 22 N -0.306129 23 C 0.064563 24 C 0.172407 25 C -0.171110 26 C 0.064243 27 C -0.003996 28 C 0.025300 Electronic spatial extent (au): = 5025.2350 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.5442 Y= 2.9661 Z= -0.0942 Tot= 9.0449 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0210 YY= -74.7312 ZZ= -90.1705 XY= -3.4994 XZ= -3.7225 YZ= -0.4722 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 26.2866 YY= -5.4236 ZZ= -20.8629 XY= -3.4994 XZ= -3.7225 YZ= -0.4722 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.4164 YYY= 20.1861 ZZZ= 1.4344 XYY= -84.2517 XXY= 19.0675 XXZ= 34.3575 XZZ= 4.2806 YZZ= 9.0699 YYZ= -3.7252 XYZ= 7.4532 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4024.8273 YYYY= -998.7100 ZZZZ= -497.4502 XXXY= 9.8467 XXXZ= -122.1545 YYYX= -34.5400 YYYZ= -9.1817 ZZZX= 7.1097 ZZZY= 0.2312 XXYY= -924.5393 XXZZ= -829.8633 YYZZ= -288.1619 XXYZ= -9.6975 YYXZ= -27.2394 ZZXY= -12.6280 N-N= 1.122257863966D+03 E-N=-3.870278229556D+03 KE= 7.042787279648D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-14\FOpt\RB3LYP\6-311+G(2d,p)\C14H16N3(1+)\BESSELMAN \31-Dec-2020\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Wate r) Geom=Connectivity\\C14H16N3(+1) ortho azo arenium\\1,1\C,0.01698930 48,-0.0101662603,-0.0156623253\C,-0.0009799693,0.0148306426,1.50091588 37\C,1.2427722402,0.0441429564,2.2053083754\C,2.4186566784,-0.02001744 5,1.5302737353\C,2.4985220433,-0.1178558736,0.0938976323\C,1.377161317 3,-0.1180979308,-0.6341647514\H,1.392620269,-0.1762004199,-1.715014369 6\H,3.4704752491,-0.1922348377,-0.3752610673\H,3.3420015422,-0.0065629 269,2.0966123594\H,1.2539218965,0.0958600652,3.2824567575\N,-1.1473911 931,0.0241036847,2.1390161039\C,-2.4581260558,-0.0917639511,1.48643829 81\H,-3.0620442933,-0.7858800423,2.0680847215\H,-2.9462908893,0.883457 4795,1.4746797763\H,-2.3690591305,-0.46109927,0.4720402128\C,-1.210962 5695,0.1356820667,3.608988018\H,-0.8746868954,-0.7928164414,4.07085316 24\H,-0.599030216,0.9660159004,3.952992818\H,-2.2425341476,0.321530584 ,3.8894025672\H,-0.5773504716,-0.8567613468,-0.3770274463\N,-0.5936968 473,1.2692873041,-0.5200394405\N,-1.2631418983,1.08589637,-1.546979439 2\C,-1.8463124055,2.2434680788,-2.1332415446\C,-1.6522275099,3.5502327 321,-1.6685460544\C,-2.2761771815,4.6003759041,-2.3215932066\C,-3.0897 971103,4.358441024,-3.4318193864\C,-3.2782695417,3.059694598,-3.892868 0564\C,-2.6542942279,2.0000394689,-3.2446876628\H,-2.7833640307,0.9801 522402,-3.5849001714\H,-3.9068283388,2.8722312284,-4.7542813176\H,-3.5 726229049,5.1868456752,-3.9357618304\H,-2.1307301478,5.6145824937,-1.9 704395336\H,-1.0184638658,3.727830895,-0.8105063094\\Version=ES64L-G16 RevC.01\State=1-A\HF=-707.339221\RMSD=5.424e-09\RMSF=8.960e-06\Dipole= 0.6114239,-1.7370265,3.0450023\Quadrupole=-0.9218053,-8.6906923,9.6124 975,-6.7243682,6.8484903,-12.5476329\PG=C01 [X(C14H16N3)]\\@ The archive entry for this job was punched. THERE IS SOMETHING FASCINATING ABOUT SCIENCE. ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 13 hours 23 minutes 33.2 seconds. Elapsed time: 0 days 1 hours 7 minutes 18.2 seconds. File lengths (MBytes): RWF= 289 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 31 08:06:52 2020. 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-13362/556585/Gau-30234.chk" ------------------------------ C14H16N3(+1) ortho azo arenium ------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0169893048,-0.0101662603,-0.0156623253 C,0,-0.0009799693,0.0148306426,1.5009158837 C,0,1.2427722402,0.0441429564,2.2053083754 C,0,2.4186566784,-0.020017445,1.5302737353 C,0,2.4985220433,-0.1178558736,0.0938976323 C,0,1.3771613173,-0.1180979308,-0.6341647514 H,0,1.392620269,-0.1762004199,-1.7150143696 H,0,3.4704752491,-0.1922348377,-0.3752610673 H,0,3.3420015422,-0.0065629269,2.0966123594 H,0,1.2539218965,0.0958600652,3.2824567575 N,0,-1.1473911931,0.0241036847,2.1390161039 C,0,-2.4581260558,-0.0917639511,1.4864382981 H,0,-3.0620442933,-0.7858800423,2.0680847215 H,0,-2.9462908893,0.8834574795,1.4746797763 H,0,-2.3690591305,-0.46109927,0.4720402128 C,0,-1.2109625695,0.1356820667,3.608988018 H,0,-0.8746868954,-0.7928164414,4.0708531624 H,0,-0.599030216,0.9660159004,3.952992818 H,0,-2.2425341476,0.321530584,3.8894025672 H,0,-0.5773504716,-0.8567613468,-0.3770274463 N,0,-0.5936968473,1.2692873041,-0.5200394405 N,0,-1.2631418983,1.08589637,-1.5469794392 C,0,-1.8463124055,2.2434680788,-2.1332415446 C,0,-1.6522275099,3.5502327321,-1.6685460544 C,0,-2.2761771815,4.6003759041,-2.3215932066 C,0,-3.0897971103,4.358441024,-3.4318193864 C,0,-3.2782695417,3.059694598,-3.8928680564 C,0,-2.6542942279,2.0000394689,-3.2446876628 H,0,-2.7833640307,0.9801522402,-3.5849001714 H,0,-3.9068283388,2.8722312284,-4.7542813176 H,0,-3.5726229049,5.1868456752,-3.9357618304 H,0,-2.1307301478,5.6145824937,-1.9704395336 H,0,-1.0184638658,3.727830895,-0.8105063094 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5169 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4981 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0957 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.5048 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4297 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.3121 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3574 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0784 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4419 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0833 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.337 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0818 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0825 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.4688 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.4756 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0885 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0906 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.0832 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0902 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0873 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.085 calculate D2E/DX2 analytically ! ! R22 R(21,22) 1.2395 calculate D2E/DX2 analytically ! ! R23 R(22,23) 1.4226 calculate D2E/DX2 analytically ! ! R24 R(23,24) 1.4004 calculate D2E/DX2 analytically ! ! R25 R(23,28) 1.3955 calculate D2E/DX2 analytically ! ! R26 R(24,25) 1.3851 calculate D2E/DX2 analytically ! ! R27 R(24,33) 1.0814 calculate D2E/DX2 analytically ! ! R28 R(25,26) 1.3975 calculate D2E/DX2 analytically ! ! R29 R(25,32) 1.0831 calculate D2E/DX2 analytically ! ! R30 R(26,27) 1.391 calculate D2E/DX2 analytically ! ! R31 R(26,31) 1.0832 calculate D2E/DX2 analytically ! ! R32 R(27,28) 1.3901 calculate D2E/DX2 analytically ! ! R33 R(27,30) 1.0827 calculate D2E/DX2 analytically ! ! R34 R(28,29) 1.0829 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.1329 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 109.636 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 108.4391 calculate D2E/DX2 analytically ! ! A4 A(6,1,20) 107.4975 calculate D2E/DX2 analytically ! ! A5 A(6,1,21) 106.9385 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 109.0431 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.8572 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 119.7819 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 121.3566 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.5071 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.1378 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 119.3417 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 123.1329 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 118.5426 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 118.3219 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.737 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 119.1067 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 121.1562 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 122.4574 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 115.4077 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 122.1236 calculate D2E/DX2 analytically ! ! A22 A(2,11,12) 124.27 calculate D2E/DX2 analytically ! ! A23 A(2,11,16) 121.5112 calculate D2E/DX2 analytically ! ! A24 A(12,11,16) 114.2132 calculate D2E/DX2 analytically ! ! A25 A(11,12,13) 107.9393 calculate D2E/DX2 analytically ! ! A26 A(11,12,14) 109.4925 calculate D2E/DX2 analytically ! ! A27 A(11,12,15) 111.6907 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.1247 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 109.1841 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 109.3651 calculate D2E/DX2 analytically ! ! A31 A(11,16,17) 110.1426 calculate D2E/DX2 analytically ! ! A32 A(11,16,18) 110.4065 calculate D2E/DX2 analytically ! ! A33 A(11,16,19) 108.1417 calculate D2E/DX2 analytically ! ! A34 A(17,16,18) 110.0452 calculate D2E/DX2 analytically ! ! A35 A(17,16,19) 109.2474 calculate D2E/DX2 analytically ! ! A36 A(18,16,19) 108.8138 calculate D2E/DX2 analytically ! ! A37 A(1,21,22) 111.7827 calculate D2E/DX2 analytically ! ! A38 A(21,22,23) 116.2598 calculate D2E/DX2 analytically ! ! A39 A(22,23,24) 124.4521 calculate D2E/DX2 analytically ! ! A40 A(22,23,28) 115.0642 calculate D2E/DX2 analytically ! ! A41 A(24,23,28) 120.4835 calculate D2E/DX2 analytically ! ! A42 A(23,24,25) 119.2465 calculate D2E/DX2 analytically ! ! A43 A(23,24,33) 119.8511 calculate D2E/DX2 analytically ! ! A44 A(25,24,33) 120.9022 calculate D2E/DX2 analytically ! ! A45 A(24,25,26) 120.3676 calculate D2E/DX2 analytically ! ! A46 A(24,25,32) 119.7746 calculate D2E/DX2 analytically ! ! A47 A(26,25,32) 119.8577 calculate D2E/DX2 analytically ! ! A48 A(25,26,27) 120.2539 calculate D2E/DX2 analytically ! ! A49 A(25,26,31) 119.7816 calculate D2E/DX2 analytically ! ! A50 A(27,26,31) 119.9643 calculate D2E/DX2 analytically ! ! A51 A(26,27,28) 119.7602 calculate D2E/DX2 analytically ! ! A52 A(26,27,30) 120.2671 calculate D2E/DX2 analytically ! ! A53 A(28,27,30) 119.9726 calculate D2E/DX2 analytically ! ! A54 A(23,28,27) 119.8874 calculate D2E/DX2 analytically ! ! A55 A(23,28,29) 118.9168 calculate D2E/DX2 analytically ! ! A56 A(27,28,29) 121.1958 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 4.9419 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -175.8054 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) 126.2739 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,11) -54.4734 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,3) -114.7704 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,11) 64.4823 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -3.5416 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 177.6563 calculate D2E/DX2 analytically ! ! D9 D(20,1,6,5) -126.0273 calculate D2E/DX2 analytically ! ! D10 D(20,1,6,7) 55.1706 calculate D2E/DX2 analytically ! ! D11 D(21,1,6,5) 116.9955 calculate D2E/DX2 analytically ! ! D12 D(21,1,6,7) -61.8066 calculate D2E/DX2 analytically ! ! D13 D(2,1,21,22) -143.3757 calculate D2E/DX2 analytically ! ! D14 D(6,1,21,22) 91.9054 calculate D2E/DX2 analytically ! ! D15 D(20,1,21,22) -24.0468 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -3.4084 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,10) 177.9344 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,4) 177.3511 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,10) -1.306 calculate D2E/DX2 analytically ! ! D20 D(1,2,11,12) 4.899 calculate D2E/DX2 analytically ! ! D21 D(1,2,11,16) -176.0166 calculate D2E/DX2 analytically ! ! D22 D(3,2,11,12) -175.8675 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,16) 3.2169 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) 0.0846 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,9) -179.3225 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,5) 178.7524 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,9) -0.6547 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 1.5164 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,8) -178.3479 calculate D2E/DX2 analytically ! ! D30 D(9,4,5,6) -179.0754 calculate D2E/DX2 analytically ! ! D31 D(9,4,5,8) 1.0604 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,1) 0.4288 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,7) 179.1512 calculate D2E/DX2 analytically ! ! D34 D(8,5,6,1) -179.7098 calculate D2E/DX2 analytically ! ! D35 D(8,5,6,7) -0.9874 calculate D2E/DX2 analytically ! ! D36 D(2,11,12,13) 136.1201 calculate D2E/DX2 analytically ! ! D37 D(2,11,12,14) -105.2009 calculate D2E/DX2 analytically ! ! D38 D(2,11,12,15) 16.0876 calculate D2E/DX2 analytically ! ! D39 D(16,11,12,13) -43.024 calculate D2E/DX2 analytically ! ! D40 D(16,11,12,14) 75.655 calculate D2E/DX2 analytically ! ! D41 D(16,11,12,15) -163.0565 calculate D2E/DX2 analytically ! ! D42 D(2,11,16,17) -71.8387 calculate D2E/DX2 analytically ! ! D43 D(2,11,16,18) 49.8964 calculate D2E/DX2 analytically ! ! D44 D(2,11,16,19) 168.8423 calculate D2E/DX2 analytically ! ! D45 D(12,11,16,17) 107.3316 calculate D2E/DX2 analytically ! ! D46 D(12,11,16,18) -130.9332 calculate D2E/DX2 analytically ! ! D47 D(12,11,16,19) -11.9873 calculate D2E/DX2 analytically ! ! D48 D(1,21,22,23) -177.8545 calculate D2E/DX2 analytically ! ! D49 D(21,22,23,24) 3.5009 calculate D2E/DX2 analytically ! ! D50 D(21,22,23,28) -176.6316 calculate D2E/DX2 analytically ! ! D51 D(22,23,24,25) -179.8797 calculate D2E/DX2 analytically ! ! D52 D(22,23,24,33) 0.2866 calculate D2E/DX2 analytically ! ! D53 D(28,23,24,25) 0.2595 calculate D2E/DX2 analytically ! ! D54 D(28,23,24,33) -179.5741 calculate D2E/DX2 analytically ! ! D55 D(22,23,28,27) 179.7699 calculate D2E/DX2 analytically ! ! D56 D(22,23,28,29) -0.137 calculate D2E/DX2 analytically ! ! D57 D(24,23,28,27) -0.3569 calculate D2E/DX2 analytically ! ! D58 D(24,23,28,29) 179.7362 calculate D2E/DX2 analytically ! ! D59 D(23,24,25,26) -0.0185 calculate D2E/DX2 analytically ! ! D60 D(23,24,25,32) -179.9016 calculate D2E/DX2 analytically ! ! D61 D(33,24,25,26) 179.8134 calculate D2E/DX2 analytically ! ! D62 D(33,24,25,32) -0.0698 calculate D2E/DX2 analytically ! ! D63 D(24,25,26,27) -0.1256 calculate D2E/DX2 analytically ! ! D64 D(24,25,26,31) -179.9584 calculate D2E/DX2 analytically ! ! D65 D(32,25,26,27) 179.7574 calculate D2E/DX2 analytically ! ! D66 D(32,25,26,31) -0.0753 calculate D2E/DX2 analytically ! ! D67 D(25,26,27,28) 0.0289 calculate D2E/DX2 analytically ! ! D68 D(25,26,27,30) -179.8664 calculate D2E/DX2 analytically ! ! D69 D(31,26,27,28) 179.8614 calculate D2E/DX2 analytically ! ! D70 D(31,26,27,30) -0.0339 calculate D2E/DX2 analytically ! ! D71 D(26,27,28,23) 0.2105 calculate D2E/DX2 analytically ! ! D72 D(26,27,28,29) -179.8848 calculate D2E/DX2 analytically ! ! D73 D(30,27,28,23) -179.8938 calculate D2E/DX2 analytically ! ! D74 D(30,27,28,29) 0.0109 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 0.016989 -0.010166 -0.015662 2 6 0 -0.000980 0.014831 1.500916 3 6 0 1.242772 0.044143 2.205308 4 6 0 2.418657 -0.020017 1.530274 5 6 0 2.498522 -0.117856 0.093898 6 6 0 1.377161 -0.118098 -0.634165 7 1 0 1.392620 -0.176200 -1.715014 8 1 0 3.470475 -0.192235 -0.375261 9 1 0 3.342002 -0.006563 2.096612 10 1 0 1.253922 0.095860 3.282457 11 7 0 -1.147391 0.024104 2.139016 12 6 0 -2.458126 -0.091764 1.486438 13 1 0 -3.062044 -0.785880 2.068085 14 1 0 -2.946291 0.883457 1.474680 15 1 0 -2.369059 -0.461099 0.472040 16 6 0 -1.210963 0.135682 3.608988 17 1 0 -0.874687 -0.792816 4.070853 18 1 0 -0.599030 0.966016 3.952993 19 1 0 -2.242534 0.321531 3.889403 20 1 0 -0.577350 -0.856761 -0.377027 21 7 0 -0.593697 1.269287 -0.520039 22 7 0 -1.263142 1.085896 -1.546979 23 6 0 -1.846312 2.243468 -2.133242 24 6 0 -1.652228 3.550233 -1.668546 25 6 0 -2.276177 4.600376 -2.321593 26 6 0 -3.089797 4.358441 -3.431819 27 6 0 -3.278270 3.059695 -3.892868 28 6 0 -2.654294 2.000039 -3.244688 29 1 0 -2.783364 0.980152 -3.584900 30 1 0 -3.906828 2.872231 -4.754281 31 1 0 -3.572623 5.186846 -3.935762 32 1 0 -2.130730 5.614582 -1.970440 33 1 0 -1.018464 3.727831 -0.810506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516891 0.000000 3 C 2.537362 1.429667 0.000000 4 C 2.856225 2.420066 1.357384 0.000000 5 C 2.486283 2.871379 2.461952 1.441918 0.000000 6 C 1.498086 2.544703 2.847278 2.403981 1.336983 7 H 2.192653 3.510103 3.929368 3.407204 2.120987 8 H 3.476928 3.951445 3.417290 2.183356 1.081820 9 H 3.939216 3.395709 2.102653 1.083276 2.175939 10 H 3.524037 2.180650 1.078447 2.107173 3.429521 11 N 2.449407 1.312066 2.391167 3.617902 4.182744 12 C 2.896405 2.459500 3.772518 4.877507 5.148612 13 H 3.797918 3.214488 4.386253 5.560024 5.938314 14 H 3.435217 3.070840 4.334342 5.440774 5.705714 15 H 2.476776 2.625432 4.037922 4.923072 4.894298 16 C 3.829782 2.433646 2.828341 4.185622 5.116680 17 H 4.255260 2.832002 2.943534 4.230588 5.258354 18 H 4.133114 2.697239 2.701201 3.993528 5.065790 19 H 4.523826 3.289909 3.880783 5.235346 6.089050 20 H 1.095695 2.149080 3.285260 3.648835 3.198241 21 N 1.504771 2.451374 3.507295 3.865277 3.444256 22 N 2.277064 3.468415 4.630823 4.924243 4.276869 23 C 3.610388 4.645339 5.762160 6.060913 5.423429 24 C 4.265530 5.027044 5.973310 6.288977 5.812900 25 C 5.642077 6.388687 7.323599 7.630621 7.134007 26 C 6.356649 7.262205 8.316341 8.610246 7.981054 27 C 5.942685 7.007477 8.168300 8.446897 7.704703 28 C 4.647934 5.788081 6.979621 7.253669 6.494856 29 H 4.643508 5.876992 7.114239 7.363855 6.529739 30 H 6.794047 7.908722 9.107819 9.374033 8.571696 31 H 7.433803 8.310466 9.346024 9.637655 9.013147 32 H 6.330217 6.924115 7.736096 8.043670 7.651948 33 H 3.959364 4.490470 5.270473 5.598162 5.289276 6 7 8 9 10 6 C 0.000000 7 H 1.082521 0.000000 8 H 2.110566 2.472383 0.000000 9 H 3.366033 4.284549 2.482164 0.000000 10 H 3.924397 5.006793 4.286608 2.403496 0.000000 11 N 3.752881 4.620101 5.262422 4.489698 2.660622 12 C 4.382588 5.008460 6.214848 5.832757 4.127976 13 H 5.239717 5.876018 6.999726 6.451353 4.569434 14 H 4.913510 5.488458 6.764191 6.381345 4.640060 15 H 3.921161 4.360574 5.906807 5.955002 4.618943 16 C 4.976659 5.934721 6.156105 4.799687 2.486738 17 H 5.259587 6.244771 6.245724 4.721894 2.437681 18 H 5.111032 6.115361 6.052785 4.463607 2.154117 19 H 5.810175 6.698625 7.147712 5.874417 3.555913 20 H 2.105198 2.476723 4.102011 4.712011 4.201532 21 N 2.412912 2.731823 4.321401 4.895343 4.387437 22 N 3.042044 2.945199 5.041198 5.972987 5.535272 23 C 4.267904 4.064529 6.106666 7.062075 6.599505 24 C 4.868654 4.812438 6.474622 7.195105 6.700061 25 C 6.201475 6.053404 7.731839 8.503432 8.009846 26 C 6.915200 6.603216 8.549174 9.538598 9.061953 27 C 6.510802 6.085333 8.276120 9.439481 8.989458 28 C 5.249188 4.842875 7.110026 8.277168 7.842427 29 H 5.217563 4.719372 7.126484 8.412687 8.015126 30 H 7.337437 6.827462 9.109960 10.381124 9.946393 31 H 7.971407 7.638562 9.550754 10.543864 10.065602 32 H 6.852340 6.783245 8.224185 8.836797 8.336971 33 H 4.534455 4.676850 5.975527 6.435114 5.925141 11 12 13 14 15 11 N 0.000000 12 C 1.468778 0.000000 13 H 2.080145 1.088498 0.000000 14 H 2.101398 1.090642 1.775448 0.000000 15 H 2.122900 1.083210 1.770048 1.773786 0.000000 16 C 1.475571 2.472320 2.578791 2.850580 3.396730 17 H 2.115117 3.110941 2.965748 3.720424 3.910836 18 H 2.116225 3.264816 3.562086 3.414452 4.157727 19 H 2.086062 2.447760 2.283671 2.577193 3.508117 20 H 2.726049 2.755910 3.486732 3.474055 2.021802 21 N 2.987915 3.058514 4.124905 3.108451 2.670275 22 N 3.837625 3.466482 4.450650 3.464736 2.773570 23 C 4.864797 4.350828 5.320347 4.009573 3.791496 24 C 5.214017 4.885441 5.895071 4.320435 4.602906 25 C 6.489488 6.045692 6.992754 5.355019 5.782002 26 C 7.320767 6.662777 7.530854 6.014137 6.244001 27 C 7.080896 6.288184 7.097053 5.801447 5.681116 28 C 5.929532 5.176647 6.012750 4.858441 4.466837 29 H 6.029399 5.193579 5.928977 5.063126 4.325231 30 H 7.952602 7.059078 7.787176 6.608919 6.386726 31 H 8.332981 7.648927 8.484121 6.941493 7.264748 32 H 7.007712 6.679789 7.625152 5.909106 6.552589 33 H 4.736444 4.683790 5.730279 4.126627 4.584340 16 17 18 19 20 16 C 0.000000 17 H 1.090188 0.000000 18 H 1.087315 1.784200 0.000000 19 H 1.085040 1.773612 1.766497 0.000000 20 H 4.156288 4.458266 4.698091 4.729020 0.000000 21 N 4.326077 5.040587 4.483305 4.802092 2.130916 22 N 5.243055 5.936371 5.541219 5.576532 2.369181 23 C 6.149767 6.975233 6.342700 6.334278 3.782324 24 C 6.301289 7.239292 6.276074 6.454748 4.716458 25 C 7.499331 8.480216 7.442568 7.542289 6.037193 26 C 8.422273 9.366550 8.499878 8.403261 6.545417 27 C 8.312728 9.167328 8.550985 8.314687 5.915634 28 C 7.247890 8.030204 7.556449 7.340448 4.549558 29 H 7.411991 8.086843 7.848015 7.522731 4.304787 30 H 9.203297 10.025440 9.507461 9.164563 6.644634 31 H 9.381628 10.350899 9.428155 9.309867 7.626364 32 H 7.873648 8.895483 7.683900 7.897256 6.843262 33 H 5.698466 6.654667 5.522180 5.932147 4.626118 21 22 23 24 25 21 N 0.000000 22 N 1.239514 0.000000 23 C 2.262851 1.422590 0.000000 24 C 2.764465 2.497823 1.400444 0.000000 25 C 4.143970 3.738694 2.403180 1.385130 0.000000 26 C 4.924617 4.195097 2.775909 2.414320 1.397538 27 C 4.667811 3.668762 2.411019 2.798616 2.418014 28 C 3.493389 2.377641 1.395494 2.427233 2.785108 29 H 3.777779 2.544676 2.140408 3.399588 3.867713 30 H 5.610265 4.524031 3.392774 3.881324 3.400512 31 H 5.990695 5.278046 3.859106 3.392151 2.151804 32 H 4.831948 4.630446 3.387006 2.140478 1.083088 33 H 2.511819 2.753557 2.153670 1.081402 2.150944 26 27 28 29 30 26 C 0.000000 27 C 1.390982 0.000000 28 C 2.405564 1.390091 0.000000 29 H 3.395610 2.159693 1.082854 0.000000 30 H 2.150643 1.082710 2.146726 2.491904 0.000000 31 H 1.083205 2.147849 3.387720 4.294450 2.477722 32 H 2.152518 3.397062 3.868171 4.950794 4.292411 33 H 3.399908 3.879959 3.403886 4.285075 4.962667 31 32 33 31 H 0.000000 32 H 2.474774 0.000000 33 H 4.291815 2.478389 0.000000 Stoichiometry C14H16N3(1+) Framework group C1[X(C14H16N3)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272319 -0.585878 -0.693535 2 6 0 -2.334801 0.284626 -0.049862 3 6 0 -3.409986 -0.344228 0.651899 4 6 0 -3.515557 -1.697175 0.681575 5 6 0 -2.577209 -2.575445 0.027914 6 6 0 -1.527854 -2.060220 -0.620870 7 1 0 -0.792686 -2.683852 -1.113274 8 1 0 -2.738960 -3.644240 0.070934 9 1 0 -4.349070 -2.139770 1.213412 10 1 0 -4.158361 0.255186 1.145543 11 7 0 -2.245080 1.590997 -0.132688 12 6 0 -1.220006 2.302115 -0.907829 13 1 0 -1.709088 3.110596 -1.448185 14 1 0 -0.477744 2.723744 -0.229025 15 1 0 -0.727753 1.647118 -1.616356 16 6 0 -3.208032 2.475113 0.551688 17 1 0 -4.176180 2.433845 0.052191 18 1 0 -3.313947 2.185413 1.594334 19 1 0 -2.825706 3.489601 0.507492 20 1 0 -1.170695 -0.320909 -1.751841 21 7 0 0.036897 -0.332953 0.003830 22 7 0 0.992044 -0.364038 -0.785551 23 6 0 2.283870 -0.183152 -0.217899 24 6 0 2.534854 -0.047524 1.153179 25 6 0 3.838189 0.126591 1.588597 26 6 0 4.890666 0.166051 0.669986 27 6 0 4.638567 0.028054 -0.690981 28 6 0 3.333788 -0.149072 -1.136548 29 1 0 3.111273 -0.260756 -2.190392 30 1 0 5.454020 0.056432 -1.402664 31 1 0 5.906362 0.301983 1.021010 32 1 0 4.042223 0.230777 2.647178 33 1 0 1.714263 -0.082355 1.856632 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8908946 0.2486997 0.2198177 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 589 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 842 primitive gaussians, 589 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1122.2578639664 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 1.22D-06 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/556585/Gau-30234.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18051627. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 2447 690. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1235 691. Error on total polarization charges = 0.01585 SCF Done: E(RB3LYP) = -707.339220986 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 555 NBasis= 555 NAE= 60 NBE= 60 NFC= 0 NFV= 0 NROrb= 555 NOA= 60 NOB= 60 NVA= 495 NVB= 495 **** Warning!!: The largest alpha MO coefficient is 0.18141835D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 34 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.97D-14 1.00D-09 XBig12= 3.47D+02 1.05D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.97D-14 1.00D-09 XBig12= 4.85D+01 1.16D+00. 99 vectors produced by pass 2 Test12= 2.97D-14 1.00D-09 XBig12= 7.19D-01 1.01D-01. 99 vectors produced by pass 3 Test12= 2.97D-14 1.00D-09 XBig12= 2.96D-03 4.96D-03. 99 vectors produced by pass 4 Test12= 2.97D-14 1.00D-09 XBig12= 6.08D-06 1.81D-04. 94 vectors produced by pass 5 Test12= 2.97D-14 1.00D-09 XBig12= 9.67D-09 7.37D-06. 28 vectors produced by pass 6 Test12= 2.97D-14 1.00D-09 XBig12= 1.14D-11 3.34D-07. 3 vectors produced by pass 7 Test12= 2.97D-14 1.00D-09 XBig12= 1.61D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 620 with 102 vectors. Isotropic polarizability for W= 0.000000 278.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.42690 -14.39421 -14.39360 -10.29311 -10.25623 Alpha occ. eigenvalues -- -10.23282 -10.23156 -10.23012 -10.22454 -10.22047 Alpha occ. eigenvalues -- -10.21410 -10.20758 -10.19597 -10.19469 -10.19457 Alpha occ. eigenvalues -- -10.19196 -10.19090 -1.07433 -1.02923 -0.90077 Alpha occ. eigenvalues -- -0.88154 -0.82974 -0.80448 -0.78199 -0.77017 Alpha occ. eigenvalues -- -0.76219 -0.73162 -0.68869 -0.65256 -0.62937 Alpha occ. eigenvalues -- -0.61967 -0.59499 -0.57590 -0.55211 -0.53753 Alpha occ. eigenvalues -- -0.52907 -0.51603 -0.50402 -0.49905 -0.48552 Alpha occ. eigenvalues -- -0.47396 -0.46379 -0.45394 -0.44840 -0.44420 Alpha occ. eigenvalues -- -0.44032 -0.43658 -0.42540 -0.41706 -0.40295 Alpha occ. eigenvalues -- -0.39051 -0.38297 -0.37329 -0.37218 -0.36537 Alpha occ. eigenvalues -- -0.34981 -0.27937 -0.27752 -0.27083 -0.26225 Alpha virt. eigenvalues -- -0.12891 -0.10176 -0.03198 -0.03003 -0.00489 Alpha virt. eigenvalues -- 0.00025 0.00677 0.01198 0.01566 0.02366 Alpha virt. eigenvalues -- 0.03061 0.03189 0.03410 0.03771 0.04292 Alpha virt. eigenvalues -- 0.04604 0.04693 0.05249 0.05727 0.06362 Alpha virt. eigenvalues -- 0.06599 0.06899 0.07229 0.07763 0.08276 Alpha virt. eigenvalues -- 0.08516 0.09088 0.09544 0.09813 0.10606 Alpha virt. eigenvalues -- 0.10991 0.11660 0.12354 0.12498 0.12585 Alpha virt. eigenvalues -- 0.12895 0.13233 0.13587 0.14119 0.14394 Alpha virt. eigenvalues -- 0.14447 0.14599 0.14790 0.15193 0.15576 Alpha virt. eigenvalues -- 0.15864 0.16561 0.16723 0.17161 0.17362 Alpha virt. eigenvalues -- 0.17689 0.18087 0.18203 0.18972 0.19089 Alpha virt. eigenvalues -- 0.19614 0.19740 0.20096 0.20111 0.20143 Alpha virt. eigenvalues -- 0.20919 0.21033 0.21595 0.21845 0.22348 Alpha virt. eigenvalues -- 0.22475 0.22675 0.22892 0.22936 0.23508 Alpha virt. eigenvalues -- 0.23596 0.23956 0.24135 0.24942 0.25175 Alpha virt. eigenvalues -- 0.25621 0.25853 0.26252 0.26438 0.26908 Alpha virt. eigenvalues -- 0.27146 0.27321 0.27959 0.28648 0.28820 Alpha virt. eigenvalues -- 0.29146 0.30001 0.30144 0.30515 0.30639 Alpha virt. eigenvalues -- 0.31499 0.31844 0.31920 0.32326 0.33076 Alpha virt. eigenvalues -- 0.34035 0.35089 0.35577 0.36431 0.36459 Alpha virt. eigenvalues -- 0.38417 0.39068 0.40941 0.41862 0.42766 Alpha virt. eigenvalues -- 0.43466 0.44072 0.45093 0.46143 0.46568 Alpha virt. eigenvalues -- 0.47429 0.47940 0.48538 0.49065 0.49673 Alpha virt. eigenvalues -- 0.50188 0.50283 0.50641 0.50988 0.51180 Alpha virt. eigenvalues -- 0.51707 0.52229 0.53120 0.53628 0.53868 Alpha virt. eigenvalues -- 0.53904 0.55001 0.55567 0.56121 0.56429 Alpha virt. eigenvalues -- 0.57080 0.58876 0.59223 0.59905 0.60589 Alpha virt. eigenvalues -- 0.60998 0.61776 0.61951 0.62210 0.62716 Alpha virt. eigenvalues -- 0.63386 0.63663 0.64022 0.64251 0.64901 Alpha virt. eigenvalues -- 0.65377 0.65884 0.66576 0.67116 0.68022 Alpha virt. eigenvalues -- 0.68199 0.68879 0.69086 0.69858 0.70730 Alpha virt. eigenvalues -- 0.71187 0.71551 0.71888 0.72286 0.72870 Alpha virt. eigenvalues -- 0.73685 0.74100 0.74694 0.75260 0.75855 Alpha virt. eigenvalues -- 0.76380 0.76676 0.77273 0.77582 0.78357 Alpha virt. eigenvalues -- 0.79021 0.79375 0.79770 0.80029 0.80424 Alpha virt. eigenvalues -- 0.80726 0.81860 0.81946 0.82363 0.83079 Alpha virt. eigenvalues -- 0.83682 0.84028 0.84720 0.85141 0.86057 Alpha virt. eigenvalues -- 0.86501 0.87947 0.89554 0.91499 0.92594 Alpha virt. eigenvalues -- 0.93090 0.94517 0.95097 0.95775 0.96636 Alpha virt. eigenvalues -- 0.98407 0.99769 1.00874 1.01074 1.03109 Alpha virt. eigenvalues -- 1.03670 1.04937 1.06140 1.07238 1.09833 Alpha virt. eigenvalues -- 1.10007 1.10495 1.11846 1.12507 1.13302 Alpha virt. eigenvalues -- 1.13490 1.15111 1.15491 1.16365 1.18111 Alpha virt. eigenvalues -- 1.19088 1.20444 1.20702 1.21589 1.22155 Alpha virt. eigenvalues -- 1.22502 1.23099 1.24991 1.26347 1.26451 Alpha virt. eigenvalues -- 1.27197 1.29191 1.29412 1.29819 1.30791 Alpha virt. eigenvalues -- 1.31794 1.32114 1.32379 1.32835 1.33825 Alpha virt. eigenvalues -- 1.33882 1.35460 1.36020 1.37366 1.38401 Alpha virt. eigenvalues -- 1.39376 1.41097 1.41713 1.43864 1.44408 Alpha virt. eigenvalues -- 1.45128 1.45499 1.47645 1.48040 1.48601 Alpha virt. eigenvalues -- 1.49694 1.51403 1.51807 1.52871 1.54837 Alpha virt. eigenvalues -- 1.56103 1.56568 1.57071 1.57546 1.59353 Alpha virt. eigenvalues -- 1.60370 1.61565 1.62182 1.62406 1.63518 Alpha virt. eigenvalues -- 1.67028 1.68791 1.69843 1.70862 1.74761 Alpha virt. eigenvalues -- 1.76895 1.77269 1.78316 1.80195 1.81949 Alpha virt. eigenvalues -- 1.82238 1.82932 1.85456 1.86325 1.88467 Alpha virt. eigenvalues -- 1.89968 1.91721 1.94455 1.95387 1.97705 Alpha virt. eigenvalues -- 1.98627 1.99486 2.00065 2.04042 2.04391 Alpha virt. eigenvalues -- 2.06399 2.11079 2.13412 2.14298 2.16085 Alpha virt. eigenvalues -- 2.18983 2.19943 2.20607 2.22904 2.23517 Alpha virt. eigenvalues -- 2.25030 2.25947 2.29036 2.30088 2.31793 Alpha virt. eigenvalues -- 2.33210 2.33742 2.34102 2.34878 2.37679 Alpha virt. eigenvalues -- 2.39299 2.39827 2.42757 2.45395 2.49562 Alpha virt. eigenvalues -- 2.54021 2.55661 2.58252 2.61607 2.62784 Alpha virt. eigenvalues -- 2.63207 2.64584 2.65279 2.66094 2.66578 Alpha virt. eigenvalues -- 2.70718 2.72877 2.73801 2.74335 2.74706 Alpha virt. eigenvalues -- 2.74999 2.76763 2.77011 2.77927 2.79166 Alpha virt. eigenvalues -- 2.80781 2.82253 2.82531 2.82978 2.83946 Alpha virt. eigenvalues -- 2.85096 2.86037 2.86739 2.88567 2.92340 Alpha virt. eigenvalues -- 2.95767 2.97482 3.00091 3.01083 3.03117 Alpha virt. eigenvalues -- 3.03773 3.04130 3.06517 3.07288 3.08834 Alpha virt. eigenvalues -- 3.09786 3.12259 3.12478 3.13445 3.14747 Alpha virt. eigenvalues -- 3.16186 3.18727 3.19383 3.20274 3.20998 Alpha virt. eigenvalues -- 3.22605 3.23640 3.25503 3.27123 3.27824 Alpha virt. eigenvalues -- 3.28261 3.28600 3.28778 3.29409 3.31418 Alpha virt. eigenvalues -- 3.31773 3.32558 3.35135 3.35485 3.37586 Alpha virt. eigenvalues -- 3.38645 3.38933 3.39886 3.40315 3.42365 Alpha virt. eigenvalues -- 3.43284 3.43813 3.46017 3.46244 3.47166 Alpha virt. eigenvalues -- 3.47394 3.49877 3.50807 3.53075 3.54109 Alpha virt. eigenvalues -- 3.54838 3.55719 3.56848 3.57089 3.57746 Alpha virt. eigenvalues -- 3.58346 3.58723 3.59306 3.60684 3.61412 Alpha virt. eigenvalues -- 3.62052 3.63845 3.65380 3.65552 3.65951 Alpha virt. eigenvalues -- 3.69827 3.70694 3.71683 3.73636 3.73640 Alpha virt. eigenvalues -- 3.74953 3.75065 3.76129 3.78348 3.79134 Alpha virt. eigenvalues -- 3.80366 3.82714 3.83394 3.84034 3.85360 Alpha virt. eigenvalues -- 3.86388 3.89865 3.90557 3.91227 3.92948 Alpha virt. eigenvalues -- 3.93159 3.94019 3.94691 3.95690 3.96242 Alpha virt. eigenvalues -- 3.98529 4.00252 4.02584 4.06601 4.08730 Alpha virt. eigenvalues -- 4.11331 4.18565 4.21332 4.23357 4.25777 Alpha virt. eigenvalues -- 4.28263 4.31245 4.32887 4.41295 4.51746 Alpha virt. eigenvalues -- 4.53233 4.55973 4.60340 4.65890 4.71122 Alpha virt. eigenvalues -- 4.76539 4.79593 4.80232 4.81788 4.93049 Alpha virt. eigenvalues -- 4.97511 4.99109 5.03465 5.04956 5.07921 Alpha virt. eigenvalues -- 5.11294 5.13106 5.13714 5.17969 5.21101 Alpha virt. eigenvalues -- 5.24437 5.28470 5.44303 5.46875 5.53264 Alpha virt. eigenvalues -- 5.55324 5.76313 6.02091 23.65936 23.73136 Alpha virt. eigenvalues -- 23.87279 23.91689 23.97952 23.98686 23.99768 Alpha virt. eigenvalues -- 24.02548 24.07455 24.08723 24.10162 24.12071 Alpha virt. eigenvalues -- 24.12988 24.25273 35.54077 35.63218 35.72175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.178255 -2.266970 0.505141 -0.975127 0.349907 -1.793517 2 C -2.266970 8.517657 -1.180932 0.424498 -0.808251 0.656858 3 C 0.505141 -1.180932 7.427418 -0.150493 0.424510 -0.831361 4 C -0.975127 0.424498 -0.150493 6.092583 -0.026394 0.522940 5 C 0.349907 -0.808251 0.424510 -0.026394 5.882527 -0.090202 6 C -1.793517 0.656858 -0.831361 0.522940 -0.090202 7.386212 7 H -0.058310 0.013340 -0.001659 0.021336 -0.077005 0.451818 8 H 0.025169 -0.000899 0.024953 -0.078929 0.453074 -0.073666 9 H -0.003108 0.041137 -0.079368 0.439612 -0.076579 0.024790 10 H -0.005108 -0.151602 0.539008 -0.051821 0.026007 -0.006819 11 N -0.127533 0.423240 -0.086509 -0.057742 -0.005282 0.012545 12 C 0.113811 -0.203728 -0.163155 0.000554 -0.008140 0.028373 13 H -0.005395 0.001601 0.004419 0.001448 -0.000677 -0.001436 14 H 0.021750 -0.032817 -0.002423 -0.003134 0.001906 -0.007397 15 H 0.061323 -0.058008 -0.039204 0.000739 -0.000681 0.045716 16 C -0.067446 -0.145340 0.024116 -0.043592 0.000816 0.034800 17 H 0.023057 -0.054845 0.021961 0.002908 0.001704 -0.002280 18 H -0.014693 0.009379 -0.003080 0.007331 -0.000423 0.001754 19 H -0.014977 -0.002221 0.017378 0.006049 -0.000212 0.000066 20 H 0.364176 -0.034363 -0.003068 -0.000424 0.017319 -0.038234 21 N -0.528328 0.301248 -0.129875 0.041639 0.097134 -0.082004 22 N 0.371718 -0.225366 0.128528 -0.009027 -0.071267 0.106125 23 C 0.257076 -0.067573 0.036620 -0.039219 0.051266 -0.242728 24 C -0.442634 0.383234 -0.029863 0.037097 -0.127016 0.045404 25 C -0.124889 0.022355 -0.020781 0.006418 0.001972 0.032159 26 C -0.002274 -0.001130 -0.000287 0.000423 -0.000503 0.005584 27 C 0.031692 -0.025851 0.001838 -0.000954 0.003239 -0.008329 28 C 0.326017 -0.376635 0.019674 -0.013978 0.103966 0.084106 29 H -0.002234 -0.000017 -0.000061 0.000025 -0.000022 0.001136 30 H -0.000015 0.000000 -0.000002 0.000001 0.000000 0.000044 31 H 0.000029 0.000006 0.000001 -0.000000 -0.000001 -0.000008 32 H -0.000428 0.000244 -0.000014 0.000015 -0.000024 0.000106 33 H 0.001705 0.001414 -0.000558 0.000380 -0.000379 -0.001070 7 8 9 10 11 12 1 C -0.058310 0.025169 -0.003108 -0.005108 -0.127533 0.113811 2 C 0.013340 -0.000899 0.041137 -0.151602 0.423240 -0.203728 3 C -0.001659 0.024953 -0.079368 0.539008 -0.086509 -0.163155 4 C 0.021336 -0.078929 0.439612 -0.051821 -0.057742 0.000554 5 C -0.077005 0.453074 -0.076579 0.026007 -0.005282 -0.008140 6 C 0.451818 -0.073666 0.024790 -0.006819 0.012545 0.028373 7 H 0.507554 -0.005763 -0.000316 0.000070 -0.000507 0.000125 8 H -0.005763 0.527138 -0.003294 -0.000260 0.000304 0.000132 9 H -0.000316 -0.003294 0.518024 -0.006707 -0.000135 0.000184 10 H 0.000070 -0.000260 -0.006707 0.515971 0.002920 -0.000557 11 N -0.000507 0.000304 -0.000135 0.002920 6.226409 0.350662 12 C 0.000125 0.000132 0.000184 -0.000557 0.350662 5.133380 13 H -0.000002 0.000000 -0.000001 -0.000006 -0.039193 0.402864 14 H 0.000008 -0.000000 -0.000001 0.000035 -0.017539 0.426398 15 H 0.000021 -0.000001 -0.000001 0.000047 -0.014886 0.382718 16 C -0.000113 0.000068 0.000507 0.002046 0.361826 -0.096867 17 H -0.000002 0.000000 0.000029 -0.002660 -0.022307 -0.000742 18 H 0.000000 0.000000 0.000042 -0.001788 -0.027074 -0.003294 19 H -0.000000 -0.000000 -0.000001 0.000540 -0.032859 0.000620 20 H -0.003498 -0.000269 0.000059 -0.000309 0.004615 -0.004088 21 N 0.002915 -0.000312 0.000112 0.000038 -0.011695 -0.014472 22 N 0.003832 -0.000597 -0.000079 -0.000175 0.001766 0.017410 23 C -0.002482 0.000037 0.000020 -0.000406 -0.014527 -0.026164 24 C 0.012440 -0.000008 -0.000003 0.000425 -0.000408 0.023659 25 C 0.000752 -0.000007 0.000002 0.000031 0.003569 0.005638 26 C -0.000074 -0.000000 0.000000 -0.000000 -0.000324 0.000406 27 C -0.000178 -0.000005 -0.000000 0.000001 0.001009 0.000116 28 C -0.012568 -0.000027 0.000001 -0.000084 0.003633 -0.016666 29 H 0.000018 0.000000 -0.000000 0.000000 -0.000022 0.000165 30 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000001 31 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000002 32 H -0.000000 0.000000 -0.000000 0.000000 -0.000002 0.000011 33 H 0.000002 0.000000 0.000000 0.000002 -0.000140 -0.000900 13 14 15 16 17 18 1 C -0.005395 0.021750 0.061323 -0.067446 0.023057 -0.014693 2 C 0.001601 -0.032817 -0.058008 -0.145340 -0.054845 0.009379 3 C 0.004419 -0.002423 -0.039204 0.024116 0.021961 -0.003080 4 C 0.001448 -0.003134 0.000739 -0.043592 0.002908 0.007331 5 C -0.000677 0.001906 -0.000681 0.000816 0.001704 -0.000423 6 C -0.001436 -0.007397 0.045716 0.034800 -0.002280 0.001754 7 H -0.000002 0.000008 0.000021 -0.000113 -0.000002 0.000000 8 H 0.000000 -0.000000 -0.000001 0.000068 0.000000 0.000000 9 H -0.000001 -0.000001 -0.000001 0.000507 0.000029 0.000042 10 H -0.000006 0.000035 0.000047 0.002046 -0.002660 -0.001788 11 N -0.039193 -0.017539 -0.014886 0.361826 -0.022307 -0.027074 12 C 0.402864 0.426398 0.382718 -0.096867 -0.000742 -0.003294 13 H 0.499778 -0.029024 -0.015383 0.001503 0.001697 -0.000361 14 H -0.029024 0.475446 -0.023939 -0.011408 -0.000542 0.000906 15 H -0.015383 -0.023939 0.478643 0.002147 -0.000113 -0.000423 16 C 0.001503 -0.011408 0.002147 5.037064 0.412835 0.403192 17 H 0.001697 -0.000542 -0.000113 0.412835 0.486123 -0.031583 18 H -0.000361 0.000906 -0.000423 0.403192 -0.031583 0.501039 19 H -0.002034 0.001553 0.000929 0.400522 -0.020323 -0.019008 20 H 0.000635 -0.000705 0.004018 0.003412 0.000151 -0.000047 21 N 0.003505 -0.007143 0.000121 0.011892 -0.000857 0.001536 22 N -0.003459 0.009656 -0.001341 -0.010782 0.000032 -0.000401 23 C 0.001629 0.002329 -0.001280 -0.002684 -0.000010 0.000731 24 C 0.000139 -0.007114 0.010934 0.003577 -0.000112 -0.000325 25 C 0.000100 -0.000871 0.000201 0.001188 -0.000009 0.000035 26 C -0.000024 0.000128 0.000033 -0.000018 -0.000001 0.000003 27 C -0.000060 0.000478 -0.000736 -0.000397 0.000003 -0.000008 28 C -0.001177 0.006949 -0.011397 -0.003459 0.000029 0.000017 29 H 0.000001 -0.000001 0.000021 -0.000001 0.000000 -0.000000 30 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 31 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000003 -0.000000 -0.000000 33 H -0.000001 0.000033 -0.000001 -0.000148 0.000000 -0.000002 19 20 21 22 23 24 1 C -0.014977 0.364176 -0.528328 0.371718 0.257076 -0.442634 2 C -0.002221 -0.034363 0.301248 -0.225366 -0.067573 0.383234 3 C 0.017378 -0.003068 -0.129875 0.128528 0.036620 -0.029863 4 C 0.006049 -0.000424 0.041639 -0.009027 -0.039219 0.037097 5 C -0.000212 0.017319 0.097134 -0.071267 0.051266 -0.127016 6 C 0.000066 -0.038234 -0.082004 0.106125 -0.242728 0.045404 7 H -0.000000 -0.003498 0.002915 0.003832 -0.002482 0.012440 8 H -0.000000 -0.000269 -0.000312 -0.000597 0.000037 -0.000008 9 H -0.000001 0.000059 0.000112 -0.000079 0.000020 -0.000003 10 H 0.000540 -0.000309 0.000038 -0.000175 -0.000406 0.000425 11 N -0.032859 0.004615 -0.011695 0.001766 -0.014527 -0.000408 12 C 0.000620 -0.004088 -0.014472 0.017410 -0.026164 0.023659 13 H -0.002034 0.000635 0.003505 -0.003459 0.001629 0.000139 14 H 0.001553 -0.000705 -0.007143 0.009656 0.002329 -0.007114 15 H 0.000929 0.004018 0.000121 -0.001341 -0.001280 0.010934 16 C 0.400522 0.003412 0.011892 -0.010782 -0.002684 0.003577 17 H -0.020323 0.000151 -0.000857 0.000032 -0.000010 -0.000112 18 H -0.019008 -0.000047 0.001536 -0.000401 0.000731 -0.000325 19 H 0.491290 -0.000023 0.000066 0.000239 -0.000116 0.000086 20 H -0.000023 0.511739 0.054609 -0.047971 0.007608 0.001316 21 N 0.000066 0.054609 7.472717 -0.495691 0.146425 0.091277 22 N 0.000239 -0.047971 -0.495691 7.477919 0.225448 0.025828 23 C -0.000116 0.007608 0.146425 0.225448 7.807091 0.290860 24 C 0.000086 0.001316 0.091277 0.025828 0.290860 8.243329 25 C 0.000018 0.002124 0.235844 -0.146112 -0.022315 -0.475325 26 C 0.000001 -0.000218 -0.026066 0.016291 -0.674290 0.072120 27 C 0.000002 -0.000807 -0.051678 0.045262 -0.050260 -0.443644 28 C 0.000037 -0.007567 -0.408669 -0.113203 -1.561141 -2.176393 29 H -0.000000 0.000029 0.005238 0.015400 -0.121048 -0.009932 30 H -0.000000 -0.000000 0.000072 -0.000814 0.023903 0.000154 31 H 0.000000 0.000000 -0.000093 0.000600 -0.010425 0.029223 32 H -0.000000 0.000000 -0.000003 0.000082 0.025497 -0.112760 33 H 0.000001 -0.000032 0.012355 -0.013723 -0.104436 0.513031 25 26 27 28 29 30 1 C -0.124889 -0.002274 0.031692 0.326017 -0.002234 -0.000015 2 C 0.022355 -0.001130 -0.025851 -0.376635 -0.000017 0.000000 3 C -0.020781 -0.000287 0.001838 0.019674 -0.000061 -0.000002 4 C 0.006418 0.000423 -0.000954 -0.013978 0.000025 0.000001 5 C 0.001972 -0.000503 0.003239 0.103966 -0.000022 0.000000 6 C 0.032159 0.005584 -0.008329 0.084106 0.001136 0.000044 7 H 0.000752 -0.000074 -0.000178 -0.012568 0.000018 -0.000000 8 H -0.000007 -0.000000 -0.000005 -0.000027 0.000000 0.000000 9 H 0.000002 0.000000 -0.000000 0.000001 -0.000000 -0.000000 10 H 0.000031 -0.000000 0.000001 -0.000084 0.000000 0.000000 11 N 0.003569 -0.000324 0.001009 0.003633 -0.000022 -0.000000 12 C 0.005638 0.000406 0.000116 -0.016666 0.000165 0.000001 13 H 0.000100 -0.000024 -0.000060 -0.001177 0.000001 0.000000 14 H -0.000871 0.000128 0.000478 0.006949 -0.000001 -0.000000 15 H 0.000201 0.000033 -0.000736 -0.011397 0.000021 -0.000000 16 C 0.001188 -0.000018 -0.000397 -0.003459 -0.000001 0.000000 17 H -0.000009 -0.000001 0.000003 0.000029 0.000000 0.000000 18 H 0.000035 0.000003 -0.000008 0.000017 -0.000000 -0.000000 19 H 0.000018 0.000001 0.000002 0.000037 -0.000000 -0.000000 20 H 0.002124 -0.000218 -0.000807 -0.007567 0.000029 -0.000000 21 N 0.235844 -0.026066 -0.051678 -0.408669 0.005238 0.000072 22 N -0.146112 0.016291 0.045262 -0.113203 0.015400 -0.000814 23 C -0.022315 -0.674290 -0.050260 -1.561141 -0.121048 0.023903 24 C -0.475325 0.072120 -0.443644 -2.176393 -0.009932 0.000154 25 C 6.685219 0.163091 0.535452 -0.961996 -0.003804 0.020767 26 C 0.163091 5.382212 0.168979 0.590419 0.021101 -0.070656 27 C 0.535452 0.168979 5.644834 -0.065397 -0.061473 0.453567 28 C -0.961996 0.590419 -0.065397 10.236989 0.514501 -0.081672 29 H -0.003804 0.021101 -0.061473 0.514501 0.524818 -0.004942 30 H 0.020767 -0.070656 0.453567 -0.081672 -0.004942 0.548875 31 H -0.080552 0.462433 -0.080444 0.024306 -0.000309 -0.005042 32 H 0.491450 -0.080388 0.032826 -0.012496 0.000080 -0.000341 33 H -0.084716 0.026928 -0.009060 0.010209 -0.000295 0.000082 31 32 33 1 C 0.000029 -0.000428 0.001705 2 C 0.000006 0.000244 0.001414 3 C 0.000001 -0.000014 -0.000558 4 C -0.000000 0.000015 0.000380 5 C -0.000001 -0.000024 -0.000379 6 C -0.000008 0.000106 -0.001070 7 H -0.000000 -0.000000 0.000002 8 H -0.000000 0.000000 0.000000 9 H 0.000000 -0.000000 0.000000 10 H -0.000000 0.000000 0.000002 11 N 0.000000 -0.000002 -0.000140 12 C 0.000002 0.000011 -0.000900 13 H 0.000000 0.000000 -0.000001 14 H 0.000000 0.000000 0.000033 15 H -0.000000 0.000000 -0.000001 16 C 0.000000 0.000003 -0.000148 17 H -0.000000 -0.000000 0.000000 18 H 0.000000 -0.000000 -0.000002 19 H 0.000000 -0.000000 0.000001 20 H 0.000000 0.000000 -0.000032 21 N -0.000093 -0.000003 0.012355 22 N 0.000600 0.000082 -0.013723 23 C -0.010425 0.025497 -0.104436 24 C 0.029223 -0.112760 0.513031 25 C -0.080552 0.491450 -0.084716 26 C 0.462433 -0.080388 0.026928 27 C -0.080444 0.032826 -0.009060 28 C 0.024306 -0.012496 0.010209 29 H -0.000309 0.000080 -0.000295 30 H -0.005042 -0.000341 0.000082 31 H 0.547249 -0.004785 -0.000331 32 H -0.004785 0.549926 -0.004896 33 H -0.000331 -0.004896 0.523542 Mulliken charges: 1 1 C -0.197840 2 C 0.840338 3 C -0.452872 4 C -0.155161 5 C -0.122286 6 C -0.261484 7 H 0.148247 8 H 0.133161 9 H 0.145074 10 H 0.141162 11 N 0.066189 12 C -0.348457 13 H 0.178914 14 H 0.196484 15 H 0.179781 16 C -0.319261 17 H 0.185855 18 H 0.176545 19 H 0.172375 20 H 0.169815 21 N 0.278141 22 N -0.306129 23 C 0.064563 24 C 0.041403 25 C -0.287008 26 C -0.053899 27 C -0.120015 28 C -0.096328 29 H 0.121629 30 H 0.116019 31 H 0.118142 32 H 0.115898 33 H 0.131004 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028024 2 C 0.840338 3 C -0.311710 4 C -0.010087 5 C 0.010875 6 C -0.113237 11 N 0.066189 12 C 0.206722 16 C 0.215515 21 N 0.278141 22 N -0.306129 23 C 0.064563 24 C 0.172407 25 C -0.171110 26 C 0.064243 27 C -0.003996 28 C 0.025300 APT charges: 1 1 C -0.029138 2 C 0.804746 3 C -0.575537 4 C 0.572889 5 C -0.240230 6 C -0.025703 7 H 0.077486 8 H 0.073122 9 H 0.073613 10 H 0.091463 11 N -0.700751 12 C 0.219713 13 H 0.033655 14 H 0.030133 15 H 0.038631 16 C 0.336045 17 H 0.013742 18 H 0.019440 19 H 0.040828 20 H 0.051031 21 N -0.182676 22 N 0.327747 23 C -0.189894 24 C -0.012609 25 C -0.167161 26 C 0.042144 27 C -0.109756 28 C 0.058977 29 H 0.080706 30 H 0.048596 31 H 0.051518 32 H 0.044551 33 H 0.102678 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021893 2 C 0.804746 3 C -0.484074 4 C 0.646503 5 C -0.167108 6 C 0.051783 11 N -0.700751 12 C 0.322132 16 C 0.410056 21 N -0.182676 22 N 0.327747 23 C -0.189894 24 C 0.090069 25 C -0.122609 26 C 0.093662 27 C -0.061160 28 C 0.139683 Electronic spatial extent (au): = 5025.2350 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.5442 Y= 2.9661 Z= -0.0942 Tot= 9.0449 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0210 YY= -74.7312 ZZ= -90.1705 XY= -3.4994 XZ= -3.7225 YZ= -0.4722 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 26.2866 YY= -5.4236 ZZ= -20.8629 XY= -3.4994 XZ= -3.7225 YZ= -0.4722 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.4165 YYY= 20.1861 ZZZ= 1.4344 XYY= -84.2517 XXY= 19.0675 XXZ= 34.3575 XZZ= 4.2806 YZZ= 9.0699 YYZ= -3.7252 XYZ= 7.4532 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4024.8280 YYYY= -998.7101 ZZZZ= -497.4502 XXXY= 9.8468 XXXZ= -122.1545 YYYX= -34.5401 YYYZ= -9.1817 ZZZX= 7.1097 ZZZY= 0.2312 XXYY= -924.5393 XXZZ= -829.8634 YYZZ= -288.1619 XXYZ= -9.6974 YYXZ= -27.2394 ZZXY= -12.6280 N-N= 1.122257863966D+03 E-N=-3.870278226778D+03 KE= 7.042787276515D+02 Exact polarizability: 361.547 20.150 257.911 -19.932 2.300 215.876 Approx polarizability: 378.499 26.076 297.012 -28.383 2.077 260.382 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0005 0.0004 0.0005 5.8408 7.9182 12.1681 Low frequencies --- 18.0230 43.0539 52.0048 Diagonal vibrational polarizability: 37.0562826 38.2201639 26.6745379 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 -- 17.7034 42.9199 51.8981 Red. masses -- 3.7338 3.9548 3.7848 Frc consts -- 0.0007 0.0043 0.0060 IR Inten -- 0.1060 0.4641 0.7042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 0.00 -0.01 -0.08 0.04 -0.03 -0.03 -0.10 2 6 0.01 -0.00 -0.01 0.02 -0.03 0.00 0.04 -0.01 -0.01 3 6 0.02 0.03 0.04 -0.07 0.03 -0.09 0.12 0.01 0.13 4 6 0.01 0.03 0.07 -0.15 0.03 -0.10 0.09 0.01 0.12 5 6 -0.02 0.01 0.07 -0.14 -0.02 -0.03 -0.03 -0.00 -0.03 6 6 -0.03 -0.03 0.04 -0.07 -0.07 0.05 -0.09 -0.02 -0.14 7 1 -0.05 -0.05 0.03 -0.07 -0.11 0.10 -0.17 -0.03 -0.25 8 1 -0.04 0.01 0.10 -0.20 -0.01 -0.03 -0.07 0.00 -0.05 9 1 0.02 0.06 0.11 -0.22 0.08 -0.18 0.15 0.02 0.22 10 1 0.04 0.05 0.04 -0.08 0.07 -0.14 0.20 0.02 0.24 11 7 0.02 -0.00 -0.06 0.11 -0.03 0.05 0.07 -0.01 -0.01 12 6 0.01 -0.04 -0.10 0.19 -0.09 0.09 -0.00 -0.03 -0.11 13 1 0.01 -0.06 -0.14 0.28 0.01 0.17 -0.05 -0.05 -0.10 14 1 0.01 -0.00 -0.12 0.25 -0.23 0.11 0.04 0.01 -0.18 15 1 0.01 -0.07 -0.07 0.10 -0.09 0.03 -0.04 -0.04 -0.13 16 6 0.04 0.03 -0.08 0.15 0.02 0.03 0.18 0.00 0.13 17 1 0.03 0.01 -0.06 0.19 0.17 -0.06 0.09 -0.03 0.30 18 1 0.05 0.07 -0.07 0.03 -0.05 -0.00 0.36 0.04 0.16 19 1 0.04 0.02 -0.13 0.27 -0.02 0.15 0.16 0.00 0.02 20 1 0.01 -0.05 0.00 0.01 -0.11 0.03 -0.03 0.01 -0.08 21 7 -0.00 -0.05 0.01 -0.00 -0.10 0.03 -0.02 -0.11 -0.08 22 7 -0.01 0.03 -0.00 -0.01 -0.07 0.02 -0.02 0.02 -0.08 23 6 -0.01 0.01 0.00 -0.01 -0.02 0.00 -0.04 0.01 -0.03 24 6 0.01 -0.22 0.02 0.00 0.02 -0.00 -0.10 0.06 -0.02 25 6 0.01 -0.22 0.03 -0.00 0.12 -0.03 -0.12 0.08 0.04 26 6 -0.01 0.00 0.02 -0.02 0.17 -0.04 -0.08 0.04 0.09 27 6 -0.03 0.23 -0.00 -0.03 0.12 -0.04 -0.01 -0.00 0.08 28 6 -0.03 0.22 -0.01 -0.02 0.02 -0.01 0.01 -0.01 0.02 29 1 -0.04 0.39 -0.03 -0.03 -0.01 -0.01 0.06 -0.03 0.01 30 1 -0.04 0.40 -0.01 -0.04 0.15 -0.05 0.02 -0.03 0.12 31 1 -0.01 -0.00 0.02 -0.02 0.24 -0.06 -0.09 0.06 0.13 32 1 0.02 -0.40 0.04 0.01 0.16 -0.03 -0.17 0.12 0.04 33 1 0.03 -0.39 0.03 0.01 -0.01 0.01 -0.13 0.09 -0.06 4 5 6 A A A Frequencies -- 85.6051 93.9042 116.7339 Red. masses -- 5.8355 2.1242 2.8523 Frc consts -- 0.0252 0.0110 0.0229 IR Inten -- 0.7509 2.1122 2.5963 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.05 -0.01 -0.00 -0.01 -0.00 -0.01 -0.03 2 6 0.02 -0.04 0.03 -0.02 -0.01 -0.03 0.01 0.00 -0.02 3 6 0.01 -0.02 0.03 -0.05 -0.02 -0.08 -0.00 0.01 -0.02 4 6 -0.06 -0.01 -0.02 -0.00 -0.02 -0.01 0.03 0.01 0.06 5 6 -0.11 -0.03 -0.06 0.08 -0.02 0.10 0.04 -0.00 0.10 6 6 -0.06 -0.06 -0.02 0.06 -0.01 0.09 0.01 -0.02 0.04 7 1 -0.09 -0.08 -0.03 0.10 -0.01 0.14 0.01 -0.03 0.06 8 1 -0.17 -0.02 -0.12 0.13 -0.02 0.17 0.07 -0.01 0.17 9 1 -0.08 0.01 -0.03 -0.02 -0.02 -0.05 0.05 0.03 0.11 10 1 0.04 0.00 0.06 -0.11 -0.02 -0.17 0.00 0.02 -0.03 11 7 0.03 -0.05 -0.02 0.01 -0.01 0.01 0.02 0.00 0.01 12 6 0.04 -0.07 -0.02 -0.01 -0.04 -0.04 0.16 0.02 0.21 13 1 0.05 -0.12 -0.09 0.03 0.13 0.19 0.26 0.02 0.12 14 1 0.00 -0.01 -0.02 0.19 -0.28 -0.10 0.03 0.01 0.36 15 1 0.09 -0.11 0.04 -0.25 0.00 -0.25 0.30 0.03 0.29 16 6 0.01 -0.02 -0.08 0.09 0.01 0.08 -0.07 -0.03 -0.09 17 1 0.01 -0.07 -0.09 0.15 0.32 -0.07 -0.11 -0.30 0.00 18 1 -0.00 0.04 -0.06 -0.12 -0.21 -0.00 0.06 0.16 -0.02 19 1 -0.01 -0.02 -0.14 0.29 -0.05 0.37 -0.26 0.03 -0.32 20 1 0.07 -0.04 0.06 -0.05 -0.06 -0.03 -0.06 -0.04 -0.04 21 7 -0.00 -0.18 0.11 -0.01 0.09 -0.05 0.01 -0.02 -0.09 22 7 -0.04 0.34 0.04 -0.01 0.06 -0.05 -0.01 0.03 -0.11 23 6 -0.02 0.24 0.03 -0.02 0.06 -0.04 -0.01 0.03 -0.08 24 6 0.04 0.20 0.02 -0.05 0.03 -0.03 -0.08 0.01 -0.07 25 6 0.08 -0.02 -0.01 -0.05 -0.04 0.01 -0.10 -0.01 -0.00 26 6 0.07 -0.21 -0.03 -0.03 -0.08 0.04 -0.05 -0.03 0.05 27 6 0.01 -0.12 -0.03 0.00 -0.03 0.03 0.01 -0.01 0.03 28 6 -0.04 0.14 0.00 0.00 0.04 -0.01 0.02 0.03 -0.04 29 1 -0.09 0.21 0.00 0.03 0.06 -0.02 0.08 0.04 -0.05 30 1 -0.01 -0.24 -0.05 0.02 -0.05 0.05 0.04 -0.02 0.07 31 1 0.10 -0.40 -0.05 -0.03 -0.14 0.06 -0.07 -0.06 0.10 32 1 0.12 -0.05 -0.01 -0.07 -0.07 0.02 -0.15 -0.03 0.01 33 1 0.05 0.34 0.04 -0.07 0.05 -0.05 -0.11 0.02 -0.11 7 8 9 A A A Frequencies -- 137.3786 152.6151 169.0022 Red. masses -- 1.5718 1.2565 3.1330 Frc consts -- 0.0175 0.0172 0.0527 IR Inten -- 0.7912 3.0787 7.6097 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.00 0.01 -0.01 0.02 -0.03 0.01 -0.09 2 6 -0.00 -0.01 -0.04 0.02 -0.00 0.04 -0.03 0.01 -0.12 3 6 -0.04 0.02 -0.08 0.00 -0.00 0.01 -0.01 -0.01 -0.11 4 6 -0.06 0.02 -0.06 -0.02 -0.00 -0.01 0.12 -0.02 0.05 5 6 -0.01 -0.00 0.04 -0.02 -0.01 0.01 0.14 -0.02 0.08 6 6 0.02 -0.02 0.07 -0.01 -0.01 0.02 0.02 0.00 -0.09 7 1 0.05 -0.04 0.14 -0.01 -0.02 0.02 0.00 0.03 -0.15 8 1 0.00 -0.00 0.08 -0.03 -0.01 -0.00 0.20 -0.03 0.18 9 1 -0.11 0.04 -0.12 -0.04 0.01 -0.03 0.18 -0.03 0.14 10 1 -0.06 0.04 -0.13 -0.01 -0.00 -0.01 -0.05 -0.02 -0.16 11 7 0.01 -0.01 -0.00 0.02 -0.00 0.05 0.03 0.01 -0.04 12 6 -0.05 0.03 -0.04 -0.04 0.04 -0.00 0.07 0.05 0.05 13 1 -0.15 -0.17 -0.26 -0.18 -0.23 -0.29 0.05 -0.11 -0.17 14 1 -0.21 0.32 -0.04 -0.27 0.42 0.01 -0.16 0.28 0.16 15 1 0.16 -0.01 0.15 0.24 -0.02 0.26 0.35 0.03 0.27 16 6 0.06 -0.04 0.11 -0.00 0.02 -0.02 0.08 0.02 0.01 17 1 -0.08 -0.28 0.41 0.12 0.28 -0.28 0.10 0.18 -0.05 18 1 0.42 0.12 0.20 -0.32 -0.14 -0.10 -0.01 -0.11 -0.03 19 1 -0.12 0.02 -0.19 0.19 -0.03 0.26 0.19 -0.02 0.16 20 1 0.01 -0.08 -0.02 -0.03 -0.02 0.01 0.08 0.04 -0.07 21 7 0.00 0.02 -0.01 0.02 -0.03 -0.02 -0.09 -0.04 0.05 22 7 0.01 0.00 -0.00 0.01 0.00 -0.04 -0.05 0.01 0.10 23 6 0.01 0.02 -0.00 0.01 -0.00 -0.04 -0.07 -0.01 0.09 24 6 0.01 0.01 -0.00 -0.02 -0.00 -0.03 -0.00 0.00 0.08 25 6 0.01 -0.01 0.00 -0.03 0.00 -0.00 0.03 0.01 -0.01 26 6 0.01 -0.02 0.00 -0.01 0.00 0.02 -0.03 -0.00 -0.07 27 6 0.01 -0.00 0.00 0.02 0.00 0.02 -0.10 -0.01 -0.06 28 6 0.01 0.01 -0.00 0.03 0.00 -0.01 -0.12 -0.01 0.03 29 1 0.01 0.02 -0.00 0.06 0.00 -0.02 -0.20 -0.02 0.05 30 1 0.01 -0.00 0.00 0.04 0.00 0.04 -0.14 -0.02 -0.11 31 1 0.01 -0.03 0.01 -0.02 0.01 0.04 -0.01 0.00 -0.13 32 1 0.00 -0.02 0.00 -0.05 0.00 0.00 0.10 0.02 -0.02 33 1 0.00 0.01 -0.00 -0.03 -0.00 -0.05 0.04 0.01 0.13 10 11 12 A A A Frequencies -- 222.8726 263.1930 297.0803 Red. masses -- 4.0618 4.9459 3.6837 Frc consts -- 0.1189 0.2019 0.1916 IR Inten -- 4.3132 1.7176 0.5137 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.11 -0.08 -0.02 -0.08 -0.07 0.06 0.00 2 6 0.04 -0.01 0.11 -0.09 -0.05 -0.06 -0.13 -0.01 0.03 3 6 0.07 -0.05 0.11 -0.04 -0.03 0.06 -0.13 -0.06 0.01 4 6 0.04 -0.06 -0.11 -0.03 -0.02 0.11 -0.02 -0.07 0.03 5 6 0.06 -0.02 -0.14 -0.11 -0.01 -0.04 0.04 -0.00 0.00 6 6 0.15 0.03 0.06 -0.10 -0.02 -0.05 -0.02 0.06 -0.04 7 1 0.25 0.10 0.12 -0.17 -0.04 -0.12 -0.03 0.10 -0.10 8 1 0.05 -0.02 -0.24 -0.14 -0.00 -0.09 0.10 -0.01 -0.02 9 1 0.01 -0.12 -0.20 0.06 -0.03 0.25 0.03 -0.14 0.05 10 1 0.10 -0.10 0.21 0.04 -0.01 0.16 -0.16 -0.07 -0.00 11 7 0.08 -0.01 0.05 -0.04 -0.06 -0.04 -0.09 -0.02 -0.00 12 6 0.09 -0.10 -0.04 0.05 -0.09 0.06 0.03 -0.19 0.01 13 1 0.06 -0.25 -0.24 0.10 -0.18 -0.12 0.12 -0.27 -0.20 14 1 0.01 0.09 -0.08 -0.12 0.03 0.16 -0.07 -0.08 0.05 15 1 0.19 -0.19 0.12 0.24 -0.13 0.23 0.13 -0.30 0.20 16 6 0.08 0.07 -0.08 0.04 0.01 -0.01 0.06 0.14 -0.00 17 1 0.07 -0.07 -0.03 0.04 0.13 -0.01 -0.00 0.17 0.13 18 1 0.14 0.25 -0.02 0.01 -0.02 -0.02 0.16 0.27 0.05 19 1 0.04 0.08 -0.28 0.15 -0.03 0.03 0.15 0.10 -0.17 20 1 -0.04 0.03 0.09 -0.15 -0.07 -0.09 -0.11 0.09 0.01 21 7 -0.03 0.19 0.05 -0.05 0.27 -0.12 -0.01 0.03 -0.01 22 7 -0.05 -0.04 0.03 0.04 -0.22 0.01 -0.02 0.20 -0.04 23 6 -0.08 0.02 -0.01 0.03 0.08 0.03 0.03 -0.02 -0.02 24 6 -0.10 0.01 -0.01 0.06 0.15 0.02 0.06 -0.12 -0.02 25 6 -0.10 -0.02 -0.01 0.10 -0.01 0.02 0.04 -0.00 0.00 26 6 -0.11 -0.04 -0.03 0.11 -0.12 0.02 0.05 0.12 0.02 27 6 -0.11 -0.01 -0.03 0.06 0.06 0.02 0.07 -0.04 0.03 28 6 -0.10 0.00 -0.03 0.04 0.12 0.03 0.08 -0.09 0.01 29 1 -0.13 -0.01 -0.02 0.04 0.12 0.03 0.12 -0.11 0.00 30 1 -0.10 -0.01 -0.03 0.04 0.05 -0.01 0.08 -0.06 0.04 31 1 -0.10 -0.07 -0.03 0.13 -0.31 0.03 0.03 0.30 0.02 32 1 -0.08 -0.05 -0.01 0.11 -0.09 0.02 0.01 0.03 0.00 33 1 -0.10 0.00 -0.01 0.08 0.18 0.05 0.06 -0.18 -0.01 13 14 15 A A A Frequencies -- 330.3321 346.8039 383.8741 Red. masses -- 3.4773 4.0111 3.7138 Frc consts -- 0.2236 0.2842 0.3224 IR Inten -- 3.9057 5.9278 9.5504 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.01 -0.05 0.01 -0.11 -0.06 -0.05 -0.10 2 6 0.02 -0.03 -0.10 0.06 -0.03 0.04 0.01 0.03 0.03 3 6 0.10 0.01 0.08 -0.01 0.03 -0.02 0.10 -0.05 0.09 4 6 -0.02 0.03 0.03 -0.04 0.04 0.00 -0.03 -0.06 -0.12 5 6 -0.12 0.00 -0.08 0.00 0.04 0.07 0.01 -0.11 0.02 6 6 0.03 -0.06 0.12 -0.05 0.01 -0.05 0.04 -0.10 0.09 7 1 0.07 -0.10 0.23 -0.10 -0.02 -0.07 0.18 -0.08 0.27 8 1 -0.21 0.01 -0.15 0.03 0.03 0.14 0.07 -0.12 0.13 9 1 0.02 0.07 0.13 -0.08 0.05 -0.05 -0.12 -0.03 -0.23 10 1 0.23 0.04 0.23 -0.01 0.05 -0.05 0.14 -0.08 0.20 11 7 -0.04 -0.04 -0.16 0.21 -0.04 0.22 -0.05 0.06 0.01 12 6 0.04 0.07 0.04 0.01 -0.05 -0.05 -0.04 0.10 0.05 13 1 0.09 0.10 0.05 -0.17 -0.13 -0.02 -0.02 0.17 0.14 14 1 -0.10 0.03 0.22 0.15 0.06 -0.28 -0.02 0.00 0.08 15 1 0.18 0.15 0.07 -0.13 -0.08 -0.12 -0.08 0.15 -0.03 16 6 0.02 -0.13 0.02 -0.05 -0.13 -0.05 0.02 0.21 -0.02 17 1 0.02 0.06 0.01 0.06 -0.38 -0.26 -0.01 0.21 0.03 18 1 -0.00 -0.35 -0.04 -0.23 -0.02 -0.04 0.05 0.36 0.02 19 1 0.10 -0.15 0.26 -0.24 -0.06 -0.09 0.09 0.17 -0.18 20 1 0.02 -0.17 -0.05 -0.16 0.01 -0.13 -0.19 -0.13 -0.14 21 7 -0.02 0.15 -0.03 -0.06 0.11 -0.15 -0.06 -0.09 -0.17 22 7 -0.01 0.16 -0.01 0.01 0.09 -0.05 0.01 -0.00 -0.09 23 6 -0.01 0.03 0.02 -0.03 0.03 0.08 -0.03 -0.00 0.08 24 6 0.00 -0.10 0.03 0.03 -0.05 0.09 0.03 0.01 0.08 25 6 0.00 -0.02 0.00 0.06 -0.01 0.02 0.07 0.01 0.01 26 6 -0.02 0.10 -0.02 0.02 0.07 -0.03 0.05 0.00 -0.02 27 6 -0.02 -0.06 -0.01 -0.02 -0.04 -0.01 -0.02 0.00 -0.00 28 6 -0.01 -0.09 0.02 -0.04 -0.05 0.07 -0.04 0.00 0.08 29 1 -0.03 -0.14 0.03 -0.09 -0.09 0.09 -0.09 0.00 0.09 30 1 -0.02 -0.10 -0.01 -0.06 -0.08 -0.05 -0.07 -0.00 -0.06 31 1 -0.03 0.25 -0.04 0.03 0.15 -0.08 0.06 0.00 -0.06 32 1 0.02 -0.03 0.00 0.12 -0.03 0.01 0.12 0.02 0.00 33 1 0.02 -0.18 0.04 0.08 -0.10 0.14 0.08 0.03 0.15 16 17 18 A A A Frequencies -- 417.3988 418.3005 474.8335 Red. masses -- 2.9375 3.3551 3.7427 Frc consts -- 0.3015 0.3459 0.4972 IR Inten -- 1.4728 7.0135 7.4088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.03 -0.01 -0.07 0.07 -0.13 0.04 -0.02 2 6 -0.01 0.00 -0.02 -0.02 0.00 -0.04 -0.00 -0.01 0.08 3 6 -0.02 -0.02 -0.04 -0.04 -0.06 -0.11 0.01 -0.04 0.16 4 6 0.02 -0.03 0.03 0.06 -0.09 0.08 -0.10 -0.05 -0.11 5 6 -0.03 -0.05 -0.01 -0.07 -0.14 -0.03 0.08 -0.03 0.11 6 6 -0.02 -0.04 -0.00 -0.06 -0.10 -0.00 -0.07 0.05 -0.07 7 1 -0.05 -0.03 -0.05 -0.12 -0.08 -0.13 -0.03 0.09 -0.07 8 1 -0.06 -0.05 -0.05 -0.15 -0.13 -0.14 0.24 -0.05 0.26 9 1 0.06 -0.02 0.11 0.16 -0.05 0.27 -0.29 -0.08 -0.41 10 1 -0.01 -0.03 -0.03 -0.03 -0.08 -0.08 -0.05 -0.08 0.10 11 7 0.04 0.01 0.03 0.09 0.03 0.08 0.06 -0.03 -0.10 12 6 -0.01 0.06 -0.00 -0.02 0.16 -0.00 0.06 0.14 -0.03 13 1 -0.07 0.07 0.07 -0.17 0.19 0.17 -0.00 0.18 0.09 14 1 0.02 0.06 -0.03 0.06 0.14 -0.08 -0.01 0.09 0.07 15 1 -0.05 0.10 -0.06 -0.11 0.26 -0.16 0.14 0.28 -0.11 16 6 0.02 0.04 -0.02 0.05 0.10 -0.05 0.08 -0.11 -0.07 17 1 0.02 -0.01 -0.02 0.06 -0.03 -0.06 0.08 -0.12 -0.05 18 1 0.02 0.10 -0.00 0.04 0.26 -0.01 0.10 -0.17 -0.08 19 1 -0.00 0.04 -0.09 -0.00 0.11 -0.22 0.03 -0.08 -0.00 20 1 0.01 -0.04 0.02 0.04 -0.10 0.07 -0.08 0.19 0.03 21 7 -0.01 0.05 0.02 -0.01 0.09 0.07 -0.11 0.03 0.08 22 7 -0.01 -0.03 0.02 -0.03 0.03 0.04 -0.11 -0.01 0.07 23 6 0.00 0.01 -0.01 0.01 0.06 -0.05 -0.02 0.01 -0.07 24 6 0.02 -0.18 -0.00 -0.00 0.05 -0.05 0.04 -0.00 -0.09 25 6 -0.02 0.19 -0.02 -0.00 -0.11 0.00 0.02 -0.00 -0.02 26 6 0.00 -0.01 0.01 -0.00 0.06 0.01 0.07 0.02 0.05 27 6 0.03 -0.18 0.02 0.02 0.05 0.01 0.06 0.00 0.05 28 6 -0.01 0.20 -0.03 0.04 -0.11 -0.02 0.06 0.00 -0.02 29 1 -0.02 0.43 -0.05 0.10 -0.27 -0.02 0.16 0.00 -0.05 30 1 0.06 -0.41 0.04 0.03 0.10 0.02 0.07 -0.01 0.06 31 1 0.01 -0.05 0.02 -0.01 0.12 0.03 0.06 0.03 0.07 32 1 -0.06 0.39 -0.03 -0.02 -0.26 0.02 -0.06 -0.03 -0.00 33 1 0.05 -0.45 0.01 -0.02 0.09 -0.08 0.04 -0.02 -0.09 19 20 21 A A A Frequencies -- 497.5298 511.0611 530.8365 Red. masses -- 3.4325 3.5057 3.4711 Frc consts -- 0.5006 0.5395 0.5763 IR Inten -- 3.1116 12.4624 12.6705 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 0.02 -0.00 -0.07 -0.05 -0.04 0.04 0.16 2 6 0.07 -0.09 0.09 0.05 0.04 -0.02 0.03 0.11 0.13 3 6 -0.03 -0.03 0.02 0.13 0.06 0.00 -0.04 -0.05 -0.04 4 6 -0.09 -0.01 0.02 0.04 0.07 -0.09 0.04 -0.09 0.02 5 6 0.03 0.05 0.10 0.03 -0.04 0.05 -0.01 -0.12 0.01 6 6 -0.07 0.02 -0.11 -0.02 -0.09 -0.07 -0.08 0.03 0.02 7 1 -0.25 -0.05 -0.31 -0.04 -0.10 -0.08 -0.14 0.13 -0.21 8 1 0.03 0.04 0.04 -0.01 -0.03 0.19 -0.06 -0.12 -0.16 9 1 -0.23 -0.03 -0.22 -0.07 0.15 -0.21 -0.02 -0.05 -0.05 10 1 -0.13 0.06 -0.22 0.10 0.06 -0.03 -0.23 -0.15 -0.20 11 7 -0.05 -0.10 -0.06 -0.06 0.06 0.03 -0.01 0.12 -0.11 12 6 -0.09 0.04 0.06 -0.00 -0.10 0.01 0.15 0.05 -0.12 13 1 -0.12 0.11 0.20 0.13 -0.12 -0.14 0.25 0.02 -0.24 14 1 -0.15 -0.02 0.17 0.03 -0.10 -0.02 0.13 0.05 -0.09 15 1 -0.01 0.21 -0.04 -0.04 -0.25 0.12 0.17 -0.08 0.01 16 6 0.09 0.03 -0.07 -0.11 0.06 0.07 -0.06 -0.05 0.06 17 1 0.04 0.11 0.02 -0.09 0.08 0.05 -0.09 -0.06 0.12 18 1 0.15 0.15 -0.03 -0.12 0.02 0.06 0.03 -0.31 0.00 19 1 0.21 -0.02 -0.20 -0.08 0.06 0.11 -0.18 0.01 0.27 20 1 0.07 0.13 0.05 0.09 -0.07 -0.03 -0.21 0.03 0.13 21 7 0.14 0.05 -0.03 -0.04 0.02 0.06 0.06 -0.02 -0.09 22 7 0.14 -0.02 -0.02 -0.02 -0.09 0.09 0.03 -0.04 -0.11 23 6 0.04 0.11 0.05 -0.01 0.22 -0.05 -0.03 0.06 0.04 24 6 -0.05 -0.00 0.08 0.01 0.00 -0.05 -0.01 0.01 0.06 25 6 -0.04 -0.04 0.03 -0.00 -0.09 0.00 0.02 -0.02 0.00 26 6 -0.10 0.04 -0.05 -0.01 0.14 0.01 0.01 0.04 -0.02 27 6 -0.04 -0.05 -0.05 0.03 -0.10 0.02 -0.02 -0.03 -0.00 28 6 -0.04 -0.00 -0.01 0.02 0.02 -0.04 -0.03 0.01 0.06 29 1 -0.14 -0.10 0.03 0.08 -0.19 -0.03 -0.07 -0.06 0.07 30 1 -0.02 -0.16 -0.03 0.08 -0.36 0.06 -0.04 -0.12 -0.03 31 1 -0.10 0.07 -0.07 -0.03 0.19 0.01 0.01 0.05 -0.04 32 1 0.06 -0.14 0.02 -0.01 -0.36 0.03 0.07 -0.10 0.00 33 1 -0.06 -0.12 0.06 0.02 -0.27 -0.05 0.03 -0.06 0.10 22 23 24 A A A Frequencies -- 552.1388 584.0184 628.7250 Red. masses -- 3.8087 3.8711 6.4876 Frc consts -- 0.6841 0.7779 1.5110 IR Inten -- 7.6686 34.4929 0.9886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 -0.01 0.11 -0.13 -0.02 -0.02 0.00 2 6 -0.08 -0.04 0.02 -0.06 0.02 -0.14 -0.03 0.00 -0.01 3 6 -0.16 0.04 0.02 0.03 -0.14 0.01 -0.03 0.02 0.03 4 6 0.04 0.04 0.05 -0.13 -0.15 0.03 0.01 0.02 -0.02 5 6 0.02 0.13 -0.12 -0.06 -0.01 0.00 0.01 -0.00 -0.00 6 6 0.14 0.07 0.06 -0.08 0.18 0.10 0.02 -0.04 -0.02 7 1 0.27 0.08 0.24 0.12 0.15 0.42 0.03 -0.04 -0.01 8 1 0.03 0.13 -0.13 0.30 -0.06 0.13 -0.00 0.00 0.05 9 1 0.23 -0.11 0.23 -0.01 -0.12 0.24 0.02 -0.01 -0.02 10 1 -0.10 0.02 0.13 0.25 -0.13 0.32 -0.02 0.00 0.08 11 7 0.03 -0.06 -0.00 0.05 0.04 0.05 0.01 0.00 0.00 12 6 -0.03 0.05 0.01 0.06 0.02 -0.05 0.01 0.01 -0.01 13 1 -0.14 0.06 0.13 0.04 -0.01 -0.08 0.00 0.01 -0.00 14 1 -0.05 0.05 0.02 0.10 0.04 -0.11 0.01 0.01 -0.01 15 1 -0.01 0.16 -0.08 0.02 -0.04 -0.03 0.01 0.01 -0.01 16 6 0.08 -0.06 -0.05 -0.02 0.00 0.01 -0.00 -0.00 0.00 17 1 0.07 -0.06 -0.04 0.01 -0.06 -0.04 0.00 -0.01 -0.01 18 1 0.08 -0.01 -0.04 -0.06 -0.02 0.00 -0.01 -0.01 -0.00 19 1 0.08 -0.06 -0.08 -0.08 0.03 0.05 -0.02 0.00 0.01 20 1 -0.09 0.05 0.04 0.14 0.05 -0.13 0.01 -0.00 0.01 21 7 -0.03 -0.15 -0.04 0.07 -0.07 0.03 -0.02 0.01 0.04 22 7 -0.05 -0.13 -0.06 0.11 -0.03 0.08 0.01 0.01 0.05 23 6 -0.07 0.17 -0.02 0.09 0.07 0.02 -0.03 0.00 0.13 24 6 0.01 0.03 -0.01 -0.03 0.02 0.03 -0.29 -0.02 0.11 25 6 0.04 -0.08 -0.01 -0.05 -0.03 0.04 -0.17 -0.04 -0.31 26 6 0.05 0.12 0.00 -0.11 0.03 -0.04 0.04 -0.01 -0.14 27 6 0.01 -0.09 0.04 0.02 -0.04 -0.06 0.33 0.03 -0.15 28 6 -0.02 0.05 0.05 0.03 0.02 -0.07 0.17 0.04 0.25 29 1 0.03 -0.13 0.06 -0.05 -0.05 -0.05 0.01 0.02 0.28 30 1 -0.00 -0.34 0.01 0.09 -0.13 0.02 0.24 0.02 -0.25 31 1 0.05 0.15 -0.01 -0.11 0.04 -0.02 -0.10 0.00 0.27 32 1 0.04 -0.33 0.01 0.03 -0.13 0.03 -0.02 -0.02 -0.34 33 1 0.08 -0.17 0.06 -0.08 -0.07 -0.04 -0.19 -0.00 0.22 25 26 27 A A A Frequencies -- 639.1690 696.8399 715.4913 Red. masses -- 5.6083 1.8287 4.4702 Frc consts -- 1.3499 0.5232 1.3483 IR Inten -- 4.8094 58.2504 27.2275 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 0.03 -0.01 0.00 0.00 0.20 -0.07 -0.03 2 6 0.19 -0.03 -0.04 0.00 0.00 0.00 -0.07 -0.04 -0.12 3 6 0.24 -0.11 -0.18 0.00 0.01 -0.00 -0.09 -0.06 0.12 4 6 -0.03 -0.08 0.06 0.01 0.01 -0.00 -0.17 -0.06 0.04 5 6 -0.07 -0.00 0.03 -0.00 -0.01 0.00 0.05 0.10 0.05 6 6 -0.12 0.21 0.10 0.00 -0.01 0.00 0.08 -0.08 -0.08 7 1 -0.16 0.22 0.03 -0.01 -0.00 -0.03 -0.14 -0.26 -0.18 8 1 0.06 -0.03 -0.19 -0.03 -0.01 -0.02 0.02 0.10 -0.03 9 1 -0.15 0.13 0.05 -0.01 0.01 -0.02 -0.14 -0.21 -0.03 10 1 0.23 0.03 -0.37 -0.01 0.00 -0.02 0.03 -0.00 0.24 11 7 -0.03 -0.04 0.00 -0.00 -0.00 -0.00 0.03 0.02 0.03 12 6 -0.09 -0.08 0.07 -0.00 -0.00 0.00 0.12 0.07 -0.09 13 1 -0.07 -0.07 0.06 -0.00 -0.00 0.01 0.11 0.04 -0.12 14 1 -0.09 -0.08 0.07 -0.01 -0.00 0.01 0.13 0.08 -0.11 15 1 -0.08 -0.06 0.06 -0.00 0.00 0.00 0.09 0.01 -0.06 16 6 0.04 0.01 -0.03 0.00 -0.00 -0.00 -0.11 0.09 0.08 17 1 0.02 0.07 0.00 0.00 -0.00 -0.00 -0.07 0.04 0.02 18 1 0.05 0.10 -0.00 0.00 -0.00 -0.00 -0.14 0.06 0.07 19 1 0.13 -0.03 -0.12 0.00 -0.00 -0.00 -0.13 0.10 0.09 20 1 0.18 0.05 0.01 -0.03 -0.01 -0.00 0.43 -0.04 0.00 21 7 -0.04 -0.00 0.02 -0.01 0.01 -0.00 0.10 0.04 0.05 22 7 -0.13 -0.04 -0.08 0.00 -0.01 0.01 -0.00 -0.00 -0.07 23 6 -0.16 -0.01 -0.03 0.02 -0.11 0.01 -0.11 -0.03 -0.03 24 6 -0.02 0.01 -0.07 -0.01 0.08 -0.00 -0.00 0.00 -0.08 25 6 0.03 -0.02 -0.13 0.01 -0.14 0.02 0.01 -0.02 -0.10 26 6 0.16 0.04 0.03 -0.02 0.08 -0.01 0.11 0.02 0.03 27 6 -0.00 -0.01 0.09 0.02 -0.15 0.01 -0.08 -0.01 0.10 28 6 -0.05 0.02 0.14 -0.00 0.09 -0.01 -0.09 0.00 0.10 29 1 0.07 0.02 0.12 -0.06 0.52 -0.05 -0.00 0.07 0.08 30 1 -0.12 -0.07 -0.05 -0.00 0.13 -0.01 -0.20 0.01 -0.04 31 1 0.15 0.04 0.07 -0.07 0.59 -0.05 0.11 0.08 0.01 32 1 -0.08 -0.07 -0.10 -0.01 0.13 -0.01 -0.12 0.01 -0.08 33 1 0.11 0.01 0.07 -0.06 0.50 -0.04 0.08 0.06 0.02 28 29 30 A A A Frequencies -- 742.1999 761.3386 787.2707 Red. masses -- 2.5330 1.9301 1.8239 Frc consts -- 0.8221 0.6591 0.6661 IR Inten -- 58.2683 67.4468 64.9957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.13 0.05 -0.01 -0.04 -0.01 -0.01 0.01 2 6 -0.08 0.02 -0.07 0.12 -0.02 0.15 -0.02 0.00 -0.03 3 6 0.01 0.06 -0.02 -0.05 -0.02 -0.07 0.01 -0.00 0.01 4 6 0.03 0.05 -0.13 -0.03 -0.01 0.04 0.00 -0.00 -0.01 5 6 0.00 -0.08 0.03 -0.05 0.02 -0.07 0.01 0.01 0.01 6 6 -0.09 -0.01 -0.08 -0.02 -0.04 -0.09 0.00 0.03 0.02 7 1 0.11 0.06 0.15 0.31 -0.13 0.51 -0.04 0.05 -0.07 8 1 0.22 -0.10 0.48 0.29 -0.01 0.49 -0.02 0.01 -0.09 9 1 0.22 0.09 0.20 0.15 -0.03 0.31 -0.02 -0.00 -0.04 10 1 0.30 -0.02 0.51 0.03 0.02 0.00 0.00 -0.01 -0.00 11 7 0.01 0.00 0.01 -0.03 -0.01 -0.04 0.00 0.00 0.01 12 6 -0.05 -0.03 0.04 0.03 0.01 -0.03 -0.00 -0.00 0.00 13 1 -0.06 -0.04 0.04 0.04 0.01 -0.03 -0.00 -0.00 0.00 14 1 -0.03 -0.01 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 15 1 -0.06 -0.03 0.03 0.05 0.02 -0.02 -0.01 -0.01 0.00 16 6 0.05 -0.05 -0.03 -0.03 0.03 0.02 0.00 -0.00 -0.00 17 1 0.05 -0.04 -0.04 -0.06 0.07 0.07 0.01 -0.01 -0.01 18 1 0.03 -0.03 -0.03 0.02 -0.00 0.02 -0.00 0.00 -0.00 19 1 0.04 -0.04 -0.01 0.01 0.01 0.03 -0.00 -0.00 -0.00 20 1 0.07 0.09 0.16 -0.02 0.18 0.00 0.01 -0.04 0.00 21 7 0.14 0.03 0.04 -0.03 0.03 -0.01 0.00 -0.02 -0.00 22 7 0.02 -0.00 -0.10 0.00 0.00 0.03 0.00 -0.05 -0.00 23 6 -0.02 -0.00 -0.00 -0.01 0.02 -0.01 -0.02 0.20 -0.01 24 6 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.01 -0.09 0.01 25 6 0.01 -0.00 -0.02 -0.00 -0.00 -0.02 0.00 -0.00 0.00 26 6 0.03 0.00 0.00 0.01 -0.02 0.01 0.01 -0.12 0.01 27 6 -0.04 -0.01 0.03 -0.00 -0.00 0.01 0.00 -0.01 -0.00 28 6 -0.04 -0.00 0.05 -0.00 -0.02 0.00 0.01 -0.08 0.01 29 1 -0.04 0.02 0.05 0.01 0.04 -0.00 -0.01 0.06 -0.00 30 1 -0.10 0.01 -0.02 -0.02 0.11 -0.01 -0.06 0.57 -0.05 31 1 0.04 0.03 -0.03 -0.00 0.10 0.00 -0.05 0.50 -0.04 32 1 -0.01 0.01 -0.02 -0.04 0.11 -0.02 -0.06 0.56 -0.04 33 1 0.03 0.02 0.04 -0.00 0.04 -0.02 -0.01 0.07 -0.00 31 32 33 A A A Frequencies -- 835.3339 851.6119 858.9386 Red. masses -- 2.2807 1.2523 2.5296 Frc consts -- 0.9376 0.5351 1.0996 IR Inten -- 16.5933 0.1364 1.9336 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.09 0.00 0.00 -0.00 -0.01 0.02 -0.09 2 6 0.05 -0.03 0.01 0.00 0.00 0.00 0.05 0.04 0.11 3 6 -0.01 -0.03 -0.10 -0.00 0.00 -0.00 -0.09 0.01 -0.08 4 6 -0.08 -0.01 -0.05 -0.00 0.00 -0.00 -0.01 0.00 -0.05 5 6 0.06 0.06 0.06 0.00 -0.00 0.00 0.03 -0.04 0.05 6 6 0.02 0.01 -0.01 0.00 -0.00 0.00 0.03 -0.00 0.07 7 1 -0.18 0.01 -0.30 -0.00 -0.00 -0.01 -0.22 0.03 -0.33 8 1 -0.01 0.07 -0.10 -0.00 -0.00 -0.00 -0.18 -0.02 -0.27 9 1 0.12 -0.02 0.25 0.00 0.00 0.00 0.14 -0.00 0.18 10 1 0.49 0.02 0.59 0.01 -0.00 0.01 0.28 -0.05 0.56 11 7 -0.01 -0.03 -0.02 -0.00 0.00 -0.00 -0.02 0.02 -0.02 12 6 0.03 0.01 -0.02 -0.00 -0.00 0.00 -0.02 -0.01 0.01 13 1 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.02 0.02 -0.02 -0.00 -0.00 0.00 -0.02 -0.03 0.02 15 1 0.03 0.03 -0.03 -0.00 -0.00 0.00 -0.03 -0.03 0.02 16 6 -0.04 0.03 0.03 0.00 -0.00 -0.00 0.03 -0.03 -0.02 17 1 -0.04 0.07 0.03 0.00 -0.00 0.00 0.02 -0.02 0.00 18 1 -0.03 0.05 0.03 0.00 -0.00 -0.00 0.05 -0.06 -0.03 19 1 0.03 0.00 0.02 0.00 -0.00 0.00 0.01 -0.02 0.03 20 1 -0.01 -0.04 0.08 -0.00 0.00 -0.00 -0.21 -0.06 -0.13 21 7 -0.09 -0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.02 -0.04 22 7 -0.10 -0.01 -0.05 0.00 -0.00 0.00 0.12 0.02 0.14 23 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.02 0.01 0.01 24 6 0.00 0.01 0.08 0.01 -0.08 0.00 0.01 -0.01 -0.10 25 6 0.02 0.01 0.10 0.01 -0.07 0.00 -0.03 -0.01 -0.11 26 6 -0.05 -0.00 -0.02 0.00 0.01 0.00 0.04 0.01 0.03 27 6 0.08 0.00 -0.06 -0.01 0.06 -0.00 -0.07 -0.01 0.06 28 6 0.05 0.00 -0.05 -0.01 0.08 -0.01 -0.04 -0.01 0.03 29 1 0.03 -0.00 -0.05 0.05 -0.51 0.04 -0.03 0.02 0.03 30 1 0.15 0.01 0.02 0.05 -0.47 0.04 -0.14 0.01 -0.01 31 1 -0.05 -0.02 -0.02 0.00 -0.01 0.00 0.04 0.01 0.04 32 1 0.14 0.01 0.08 -0.06 0.47 -0.04 -0.17 -0.04 -0.09 33 1 -0.01 0.01 0.06 -0.06 0.51 -0.04 0.00 -0.03 -0.12 34 35 36 A A A Frequencies -- 907.1562 953.6782 973.7181 Red. masses -- 4.0605 1.4347 3.7390 Frc consts -- 1.9688 0.7688 2.0887 IR Inten -- 12.3242 3.5877 24.5042 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.12 -0.05 0.01 -0.02 0.02 -0.06 -0.15 0.20 2 6 -0.01 0.19 0.01 -0.00 0.01 -0.01 -0.02 0.06 -0.06 3 6 -0.09 0.01 0.06 0.01 -0.01 0.00 0.12 -0.10 -0.03 4 6 -0.06 -0.04 0.04 -0.00 -0.01 -0.00 -0.08 -0.08 0.02 5 6 -0.01 -0.09 0.01 0.00 0.02 -0.00 0.01 0.23 -0.02 6 6 0.02 -0.10 -0.03 -0.00 0.01 -0.00 0.03 -0.01 -0.08 7 1 -0.01 -0.20 0.03 -0.00 0.00 0.01 0.00 -0.08 -0.03 8 1 -0.03 -0.10 0.01 0.03 0.02 0.01 0.25 0.21 0.24 9 1 -0.07 -0.06 0.04 0.00 -0.02 -0.00 -0.02 -0.18 0.03 10 1 -0.16 -0.11 0.13 -0.01 -0.02 -0.01 0.04 -0.09 -0.18 11 7 -0.00 0.17 0.00 0.00 0.01 -0.00 0.01 0.12 -0.00 12 6 -0.12 -0.06 0.09 -0.01 -0.00 0.01 -0.07 0.01 0.06 13 1 0.05 -0.05 -0.05 0.01 -0.00 -0.01 0.08 -0.01 -0.10 14 1 -0.03 -0.10 0.02 0.01 -0.00 -0.00 0.07 -0.03 -0.06 15 1 -0.24 -0.24 0.20 -0.03 -0.02 0.02 -0.23 -0.23 0.17 16 6 0.15 -0.09 -0.10 0.01 -0.00 -0.01 0.07 -0.02 -0.05 17 1 0.14 -0.24 -0.08 0.01 -0.01 -0.00 0.05 -0.10 -0.01 18 1 0.17 -0.28 -0.15 0.01 -0.02 -0.01 0.10 -0.16 -0.09 19 1 -0.10 0.01 0.07 -0.01 0.00 0.01 -0.08 0.04 0.07 20 1 0.43 0.06 -0.05 -0.00 -0.04 0.01 -0.34 -0.31 0.11 21 7 -0.08 -0.00 -0.02 -0.01 -0.00 -0.01 -0.06 -0.01 -0.09 22 7 -0.06 -0.02 -0.03 0.01 -0.02 0.01 0.07 0.03 0.08 23 6 -0.04 0.00 -0.02 -0.00 0.07 -0.00 0.04 -0.03 0.04 24 6 -0.00 0.01 0.03 0.01 -0.09 0.00 0.02 0.02 -0.05 25 6 0.02 0.01 0.05 -0.00 0.00 -0.00 -0.01 -0.00 -0.05 26 6 -0.01 -0.01 -0.01 -0.01 0.10 -0.01 -0.00 -0.02 0.01 27 6 0.05 0.00 -0.03 -0.00 0.02 -0.00 -0.03 -0.00 0.02 28 6 0.02 0.00 -0.02 0.01 -0.11 0.01 -0.01 0.03 0.00 29 1 0.04 -0.03 -0.03 -0.07 0.61 -0.05 -0.02 -0.14 0.03 30 1 0.08 0.03 0.00 0.01 -0.10 0.01 -0.04 0.01 0.01 31 1 -0.02 0.04 -0.01 0.06 -0.54 0.05 -0.02 0.11 0.02 32 1 0.07 0.03 0.04 -0.00 -0.02 -0.00 -0.08 -0.02 -0.04 33 1 0.01 -0.03 0.05 -0.06 0.51 -0.05 -0.01 -0.12 -0.09 37 38 39 A A A Frequencies -- 976.4208 995.3935 1001.8691 Red. masses -- 6.4915 1.3762 2.4735 Frc consts -- 3.6464 0.8034 1.4628 IR Inten -- 5.9851 0.1089 24.6708 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.06 0.21 -0.00 0.00 0.00 0.03 -0.08 -0.09 2 6 -0.11 -0.05 -0.09 0.00 -0.00 -0.00 -0.00 0.01 0.07 3 6 -0.04 0.05 0.12 0.00 0.00 -0.00 -0.04 -0.07 0.00 4 6 0.12 0.06 -0.12 -0.00 0.00 0.00 0.18 -0.03 -0.11 5 6 -0.02 -0.10 0.01 0.00 -0.00 -0.00 -0.08 0.15 0.00 6 6 -0.17 0.10 0.01 0.00 -0.00 -0.00 -0.08 0.05 0.11 7 1 -0.08 0.12 0.12 0.00 0.00 -0.00 -0.44 -0.23 -0.07 8 1 0.18 -0.11 0.29 -0.00 -0.00 -0.00 0.01 0.16 0.35 9 1 0.18 0.04 -0.05 -0.00 0.00 0.00 0.27 -0.24 -0.19 10 1 -0.25 -0.07 -0.05 0.00 0.00 -0.00 -0.19 -0.36 0.12 11 7 0.01 -0.11 0.02 0.00 -0.00 0.00 -0.01 0.01 -0.00 12 6 0.07 0.01 -0.04 0.00 -0.00 -0.00 -0.00 0.01 -0.00 13 1 -0.13 -0.03 0.09 -0.00 -0.00 0.00 0.03 0.02 -0.01 14 1 -0.01 0.09 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.02 15 1 0.13 0.16 -0.15 0.00 0.00 -0.00 -0.01 -0.01 0.01 16 6 -0.06 0.02 0.04 -0.00 -0.00 0.00 0.02 0.00 -0.01 17 1 -0.04 0.10 0.01 -0.00 0.00 -0.00 0.02 -0.04 -0.00 18 1 -0.08 0.14 0.08 -0.00 0.00 0.00 0.01 -0.04 -0.02 19 1 0.08 -0.04 -0.08 0.00 -0.00 -0.00 -0.03 0.02 0.01 20 1 0.08 -0.21 0.08 -0.00 0.00 0.00 0.19 -0.22 -0.10 21 7 -0.25 -0.05 -0.23 0.00 0.00 -0.00 0.03 0.02 0.04 22 7 0.11 0.03 0.14 -0.00 -0.00 0.00 -0.03 -0.00 -0.03 23 6 0.01 -0.01 0.04 0.00 0.00 0.00 -0.02 -0.01 -0.02 24 6 0.03 0.01 -0.07 0.01 -0.09 0.01 -0.02 0.00 0.03 25 6 -0.02 -0.01 -0.05 -0.01 0.09 -0.01 0.01 0.00 0.02 26 6 0.00 -0.00 0.02 -0.00 0.02 -0.00 0.02 0.00 -0.00 27 6 -0.02 -0.00 0.01 0.01 -0.10 0.01 0.01 -0.00 -0.01 28 6 0.00 0.01 -0.02 -0.01 0.08 -0.01 -0.00 0.00 -0.02 29 1 -0.01 -0.05 -0.01 0.04 -0.43 0.04 0.02 -0.03 -0.02 30 1 -0.01 0.01 0.02 -0.06 0.54 -0.05 0.01 0.01 -0.01 31 1 -0.02 0.04 0.07 0.01 -0.10 0.01 0.02 0.01 -0.01 32 1 -0.11 -0.02 -0.04 0.05 -0.48 0.04 0.03 -0.00 0.02 33 1 -0.02 -0.05 -0.13 -0.06 0.48 -0.04 0.00 0.00 0.06 40 41 42 A A A Frequencies -- 1007.5178 1016.9867 1018.3736 Red. masses -- 1.3783 1.3461 5.7878 Frc consts -- 0.8244 0.8202 3.5365 IR Inten -- 3.3286 0.1823 4.4053 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.01 0.00 0.00 -0.00 0.01 0.01 -0.02 2 6 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 3 6 -0.01 -0.03 -0.04 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 4 6 0.07 -0.01 0.01 0.00 -0.00 -0.00 0.02 -0.00 -0.01 5 6 0.02 0.05 0.10 -0.00 0.00 0.00 -0.02 0.01 -0.00 6 6 -0.07 -0.00 -0.08 -0.00 -0.00 0.00 -0.00 -0.01 0.02 7 1 0.27 -0.12 0.58 -0.00 -0.00 0.00 -0.07 -0.04 -0.03 8 1 -0.42 0.10 -0.44 -0.00 0.00 0.00 -0.01 0.02 0.07 9 1 -0.10 -0.04 -0.29 0.00 -0.00 -0.00 0.02 -0.02 -0.02 10 1 0.09 -0.11 0.20 -0.00 -0.00 0.00 -0.02 -0.04 0.02 11 7 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 14 1 0.01 0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.01 15 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 16 6 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 18 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 1 0.02 0.07 0.03 0.01 0.00 -0.00 0.06 0.02 -0.01 21 7 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.02 22 7 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.01 -0.03 23 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 24 6 0.00 0.00 -0.00 0.02 -0.04 -0.01 0.27 0.02 -0.24 25 6 -0.00 -0.00 -0.00 -0.01 0.09 -0.00 0.03 -0.02 0.04 26 6 -0.00 -0.00 -0.00 -0.01 -0.11 0.00 -0.37 -0.02 -0.12 27 6 -0.00 -0.00 0.00 -0.01 0.08 -0.01 0.02 -0.02 -0.02 28 6 0.00 0.00 0.00 0.01 -0.03 0.03 0.08 0.05 0.37 29 1 -0.00 -0.00 0.00 -0.02 0.20 0.01 0.07 -0.01 0.39 30 1 -0.00 0.00 0.00 0.05 -0.46 0.04 0.02 0.12 0.00 31 1 -0.00 -0.00 -0.00 -0.08 0.58 -0.06 -0.36 -0.20 -0.12 32 1 -0.00 0.00 -0.00 0.06 -0.53 0.04 0.08 0.15 -0.00 33 1 0.00 -0.00 -0.01 -0.02 0.28 -0.04 0.26 -0.08 -0.28 43 44 45 A A A Frequencies -- 1028.6425 1037.8971 1043.3319 Red. masses -- 1.3897 2.0731 2.6076 Frc consts -- 0.8664 1.3157 1.6724 IR Inten -- 3.5989 15.4806 6.5479 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.20 0.02 2 6 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.09 -0.01 0.00 3 6 0.05 -0.02 0.06 0.00 -0.00 -0.00 0.09 -0.08 -0.05 4 6 -0.06 0.00 -0.13 -0.00 0.00 0.00 0.02 0.01 -0.01 5 6 0.03 0.02 0.07 0.00 0.00 0.00 -0.08 0.06 0.02 6 6 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.09 -0.14 0.01 7 1 0.02 -0.06 0.11 0.00 -0.00 0.00 -0.14 -0.26 -0.18 8 1 -0.24 0.04 -0.26 -0.00 0.00 -0.00 -0.32 0.11 0.37 9 1 0.46 -0.05 0.64 -0.00 0.00 -0.00 -0.03 0.08 -0.03 10 1 -0.25 -0.03 -0.36 0.00 0.00 0.00 0.08 -0.10 -0.05 11 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.09 -0.02 0.08 12 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.07 0.05 -0.05 13 1 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.07 0.03 -0.09 14 1 0.01 0.01 -0.01 0.00 0.00 -0.00 0.08 0.00 -0.04 15 1 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.04 -0.00 -0.01 16 6 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.03 -0.08 -0.02 17 1 -0.01 0.01 0.02 0.00 0.00 -0.00 0.01 0.12 -0.00 18 1 0.03 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.16 0.05 19 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.21 -0.16 -0.17 20 1 0.00 0.05 -0.00 -0.01 0.00 0.00 -0.18 0.50 0.09 21 7 0.01 0.00 0.01 0.01 0.00 -0.00 -0.01 -0.03 -0.01 22 7 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.02 -0.01 0.01 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.02 0.01 24 6 -0.00 -0.00 0.00 -0.01 -0.01 -0.10 -0.00 -0.01 0.00 25 6 0.00 0.00 0.00 -0.04 0.01 0.18 -0.00 -0.00 -0.01 26 6 -0.00 -0.00 -0.00 0.12 0.02 0.03 0.01 0.00 0.00 27 6 0.00 0.00 -0.00 0.08 -0.00 -0.15 -0.01 -0.00 0.00 28 6 0.00 -0.00 0.00 -0.06 -0.00 0.07 -0.00 -0.01 -0.01 29 1 0.00 0.00 0.00 -0.43 -0.03 0.15 -0.02 0.02 -0.01 30 1 0.00 0.00 -0.00 -0.15 -0.05 -0.43 -0.00 0.00 0.01 31 1 -0.00 -0.00 -0.00 0.14 0.02 0.01 0.01 -0.01 0.01 32 1 0.00 0.00 0.00 -0.37 -0.01 0.25 -0.01 0.00 -0.01 33 1 0.00 0.00 0.00 -0.29 -0.07 -0.41 -0.01 0.01 -0.01 46 47 48 A A A Frequencies -- 1065.4619 1099.9882 1103.9327 Red. masses -- 1.8111 1.4999 1.2346 Frc consts -- 1.2114 1.0693 0.8865 IR Inten -- 46.5292 8.5433 8.5039 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 2 6 -0.02 0.02 -0.02 -0.00 0.00 0.00 -0.00 -0.01 -0.00 3 6 0.02 -0.04 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 4 6 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 5 6 -0.03 0.03 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.03 -0.05 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 7 1 -0.05 -0.11 -0.05 0.00 0.00 -0.00 -0.02 -0.01 -0.02 8 1 -0.14 0.06 0.13 0.00 0.00 0.00 -0.01 -0.00 0.01 9 1 -0.01 -0.01 -0.03 -0.00 0.00 0.00 -0.02 -0.02 -0.05 10 1 -0.01 -0.11 0.02 0.00 -0.00 -0.00 0.01 0.01 0.01 11 7 0.12 -0.02 -0.08 -0.00 -0.00 0.00 0.01 -0.00 -0.00 12 6 -0.04 -0.12 0.02 -0.00 -0.00 -0.00 0.05 -0.00 0.08 13 1 -0.27 -0.06 0.32 0.00 0.00 0.00 -0.30 -0.24 0.04 14 1 -0.23 0.06 0.12 -0.01 -0.00 0.01 0.26 0.28 -0.33 15 1 0.22 0.29 -0.19 0.01 0.00 -0.00 -0.24 -0.03 -0.09 16 6 -0.03 0.12 0.02 0.00 -0.00 0.00 -0.06 0.00 -0.08 17 1 -0.00 -0.22 0.01 0.01 -0.01 -0.01 -0.28 0.27 0.33 18 1 0.05 -0.27 -0.08 -0.01 0.00 0.00 0.37 -0.18 -0.09 19 1 -0.32 0.24 0.27 -0.00 0.00 -0.00 0.17 -0.07 0.16 20 1 -0.08 0.25 0.06 -0.00 -0.01 0.00 -0.02 0.03 -0.01 21 7 -0.01 -0.01 -0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 22 7 0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 23 6 0.01 0.01 0.01 0.03 -0.00 -0.03 -0.01 -0.00 -0.00 24 6 -0.00 -0.00 -0.00 -0.10 -0.01 0.01 -0.00 -0.00 0.00 25 6 -0.00 -0.00 -0.01 0.03 0.01 0.05 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.03 -0.00 -0.08 -0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.08 -0.01 0.04 0.00 -0.00 -0.00 28 6 -0.00 -0.00 -0.00 0.08 0.01 0.06 0.00 0.00 0.00 29 1 -0.02 0.01 -0.00 0.53 0.05 -0.03 0.02 0.00 -0.00 30 1 -0.00 0.00 0.00 -0.25 -0.04 -0.14 -0.00 -0.00 -0.00 31 1 0.00 -0.00 0.01 0.17 -0.02 -0.47 0.00 -0.00 -0.01 32 1 -0.01 0.00 -0.01 0.26 0.03 0.01 0.01 0.00 0.00 33 1 -0.01 0.00 -0.01 -0.40 -0.07 -0.32 -0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1161.8034 1164.9775 1181.4823 Red. masses -- 1.4517 1.5941 1.1332 Frc consts -- 1.1545 1.2747 0.9320 IR Inten -- 0.4595 93.5711 1.3281 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 2 6 -0.02 0.01 0.01 0.01 0.01 0.01 0.01 -0.01 -0.01 3 6 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.00 4 6 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.00 0.01 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 7 1 -0.01 -0.02 0.01 -0.02 -0.01 -0.00 0.01 0.02 -0.01 8 1 0.08 -0.01 -0.05 0.02 -0.00 -0.01 -0.04 0.01 0.03 9 1 -0.03 0.08 0.02 0.01 -0.00 0.00 0.02 -0.05 -0.01 10 1 0.02 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.02 -0.00 11 7 0.03 0.01 0.11 -0.01 0.00 -0.01 0.01 -0.00 -0.00 12 6 -0.04 -0.01 -0.10 0.01 -0.00 0.01 -0.01 0.00 0.00 13 1 0.23 0.25 0.06 -0.03 -0.03 0.00 0.03 0.01 -0.02 14 1 -0.27 -0.27 0.32 0.02 0.03 -0.03 0.01 -0.02 -0.00 15 1 0.32 0.08 0.07 -0.02 0.01 -0.02 -0.01 -0.02 0.03 16 6 -0.04 -0.00 -0.09 -0.00 -0.01 0.01 -0.00 0.00 0.00 17 1 -0.26 0.20 0.31 0.01 0.01 -0.02 -0.01 0.01 0.01 18 1 0.38 -0.18 -0.10 -0.02 0.03 0.01 0.01 0.00 0.00 19 1 0.15 -0.06 0.19 0.02 -0.01 -0.03 0.01 -0.00 0.00 20 1 0.08 -0.04 0.00 0.28 0.04 0.05 0.01 0.02 0.01 21 7 -0.00 0.00 -0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 22 7 -0.00 0.00 -0.00 -0.07 -0.01 -0.04 -0.00 -0.00 -0.00 23 6 0.01 -0.00 0.00 0.16 0.02 0.07 -0.00 0.00 0.00 24 6 -0.00 0.00 -0.00 -0.02 -0.00 -0.02 0.01 0.00 -0.00 25 6 0.00 -0.00 -0.00 0.04 -0.00 -0.07 0.04 0.00 -0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.07 27 6 -0.00 0.00 0.00 -0.02 0.00 0.06 -0.03 -0.01 -0.05 28 6 -0.00 0.00 -0.00 -0.03 -0.00 -0.00 0.01 0.00 -0.01 29 1 -0.03 -0.00 0.01 -0.53 -0.05 0.11 0.24 0.02 -0.06 30 1 0.00 0.00 0.01 0.12 0.03 0.23 -0.35 -0.07 -0.43 31 1 -0.00 0.00 0.01 -0.03 0.01 0.12 -0.22 0.03 0.65 32 1 0.01 0.00 -0.01 0.36 0.03 -0.14 0.35 0.03 -0.07 33 1 -0.02 -0.00 -0.02 -0.37 -0.08 -0.43 -0.05 -0.01 -0.06 52 53 54 A A A Frequencies -- 1182.4910 1202.6063 1205.6412 Red. masses -- 1.5547 1.2272 1.5283 Frc consts -- 1.2808 1.0457 1.3089 IR Inten -- 5.0115 24.7025 9.8798 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.01 -0.02 -0.02 0.00 0.02 -0.02 -0.02 2 6 -0.08 0.06 0.07 0.03 0.07 0.01 -0.04 -0.10 0.04 3 6 0.05 -0.02 -0.04 -0.00 -0.03 -0.00 0.02 -0.03 -0.02 4 6 -0.02 0.03 0.01 -0.02 -0.01 0.01 0.01 0.04 -0.00 5 6 0.03 0.01 -0.02 -0.02 0.01 0.01 -0.02 -0.02 0.01 6 6 0.00 0.01 -0.01 0.02 -0.00 -0.02 0.02 0.03 -0.01 7 1 -0.13 -0.21 0.08 0.29 0.42 -0.15 0.23 0.37 -0.13 8 1 0.39 -0.05 -0.25 -0.36 0.07 0.25 -0.29 0.03 0.19 9 1 -0.18 0.47 0.13 0.02 -0.11 -0.00 -0.07 0.26 0.06 10 1 -0.04 -0.18 0.01 -0.03 -0.07 0.01 0.02 -0.04 -0.01 11 7 -0.09 0.01 0.03 -0.02 0.02 0.01 -0.07 -0.03 0.04 12 6 0.08 -0.04 -0.02 0.03 -0.05 -0.01 0.02 0.06 -0.01 13 1 -0.27 -0.10 0.21 -0.15 -0.04 0.17 0.09 0.02 -0.13 14 1 -0.07 0.20 -0.01 -0.12 0.09 0.06 0.11 -0.01 -0.07 15 1 0.10 0.21 -0.25 0.09 0.14 -0.15 -0.09 -0.11 0.08 16 6 0.05 -0.02 -0.01 -0.02 -0.04 0.01 0.07 0.08 -0.04 17 1 0.07 -0.10 -0.05 -0.01 0.11 -0.02 0.03 -0.29 0.06 18 1 -0.06 -0.02 -0.02 -0.01 0.12 0.06 0.02 -0.33 -0.16 19 1 -0.06 0.02 -0.03 0.14 -0.11 -0.12 -0.32 0.24 0.25 20 1 0.13 -0.09 -0.01 0.37 -0.29 -0.03 0.16 -0.08 -0.02 21 7 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.01 22 7 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 23 6 -0.01 -0.00 -0.00 0.04 0.00 0.01 -0.01 -0.00 -0.00 24 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 25 6 0.00 0.00 0.00 -0.02 -0.00 -0.01 0.00 0.00 0.00 26 6 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 -0.01 -0.02 -0.00 -0.01 0.00 0.00 0.00 28 6 0.00 0.00 -0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 29 1 0.07 0.00 -0.01 0.06 0.01 -0.01 -0.02 -0.00 0.00 30 1 -0.06 -0.01 -0.08 -0.08 -0.02 -0.08 0.02 0.00 0.02 31 1 -0.03 0.00 0.08 0.01 -0.00 -0.03 -0.00 0.00 0.00 32 1 0.01 0.00 -0.00 -0.18 -0.02 0.02 0.04 0.00 -0.00 33 1 0.03 0.01 0.03 0.07 0.01 0.08 -0.02 -0.00 -0.02 55 56 57 A A A Frequencies -- 1210.4753 1237.4197 1245.9302 Red. masses -- 1.6417 1.3079 1.5797 Frc consts -- 1.4173 1.1800 1.4448 IR Inten -- 22.4852 42.2969 36.1986 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 -0.00 -0.02 -0.00 -0.10 -0.04 0.02 2 6 0.00 0.04 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.02 3 6 0.00 -0.01 0.00 -0.01 -0.07 0.01 0.01 0.01 -0.01 4 6 -0.01 -0.00 0.01 -0.00 0.04 0.00 0.00 -0.01 -0.00 5 6 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.00 6 6 0.00 -0.00 -0.03 0.02 0.01 -0.01 0.01 0.00 0.03 7 1 0.14 0.16 -0.04 0.07 0.09 -0.05 -0.06 -0.03 -0.02 8 1 -0.13 0.03 0.10 -0.01 0.01 0.01 0.03 -0.00 -0.05 9 1 -0.01 -0.02 -0.00 -0.18 0.57 0.15 0.04 -0.09 -0.01 10 1 -0.03 -0.05 0.01 -0.30 -0.55 0.17 0.07 0.11 -0.04 11 7 -0.01 0.01 0.01 0.09 -0.02 -0.05 0.01 0.01 -0.01 12 6 0.02 -0.03 -0.01 -0.05 0.02 0.03 -0.01 -0.00 0.01 13 1 -0.09 -0.01 0.11 0.10 0.02 -0.11 0.03 -0.01 -0.04 14 1 -0.08 0.05 0.05 0.06 -0.09 -0.02 0.03 -0.01 -0.03 15 1 0.06 0.08 -0.09 -0.08 -0.12 0.13 0.00 0.00 0.02 16 6 -0.00 -0.02 0.00 -0.05 0.00 0.03 -0.01 -0.01 0.01 17 1 0.00 0.04 -0.01 -0.03 0.12 -0.00 -0.00 0.03 -0.01 18 1 -0.01 0.05 0.02 0.01 0.10 0.06 -0.01 0.03 0.02 19 1 0.05 -0.04 -0.05 0.16 -0.08 -0.12 0.01 -0.02 -0.01 20 1 -0.37 -0.29 -0.13 0.02 0.10 0.03 0.78 0.41 0.24 21 7 0.04 -0.00 0.02 -0.00 0.00 -0.01 -0.02 0.00 -0.08 22 7 0.05 0.01 0.04 0.01 0.00 0.00 0.08 0.02 0.05 23 6 -0.16 -0.02 -0.06 -0.01 -0.00 -0.00 -0.12 -0.02 -0.02 24 6 -0.04 -0.01 -0.03 -0.00 -0.00 -0.00 -0.02 -0.00 -0.02 25 6 0.06 0.01 0.04 0.00 0.00 0.00 0.02 0.00 0.03 26 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 27 6 0.07 0.01 0.01 0.00 0.00 -0.00 0.03 0.00 -0.01 28 6 -0.05 -0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 29 1 -0.15 -0.01 0.02 0.00 -0.00 -0.00 0.07 0.00 -0.03 30 1 0.28 0.05 0.25 0.01 0.00 0.01 0.14 0.02 0.11 31 1 -0.03 0.00 0.08 -0.00 0.00 0.00 0.00 0.00 -0.00 32 1 0.56 0.06 -0.06 0.01 0.00 -0.00 0.16 0.02 0.00 33 1 -0.18 -0.03 -0.19 -0.00 -0.00 -0.00 -0.03 -0.00 -0.04 58 59 60 A A A Frequencies -- 1333.8467 1336.3252 1349.4952 Red. masses -- 1.6344 3.5653 1.7266 Frc consts -- 1.7133 3.7512 1.8526 IR Inten -- 10.7409 21.4595 5.5377 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.15 -0.02 -0.01 0.03 -0.00 -0.01 0.01 0.00 2 6 0.07 0.01 -0.08 0.02 -0.00 -0.01 0.02 -0.00 -0.01 3 6 -0.01 0.02 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.00 4 6 -0.01 0.01 0.01 -0.00 0.01 0.00 -0.00 0.01 0.00 5 6 -0.02 -0.02 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 0.04 0.04 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 7 1 0.09 0.25 -0.08 -0.01 -0.05 0.02 -0.00 -0.01 0.00 8 1 -0.04 -0.01 0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.01 9 1 0.04 -0.15 -0.05 -0.00 0.01 0.00 0.00 -0.01 -0.00 10 1 -0.16 -0.21 0.09 -0.03 -0.03 0.02 -0.02 -0.03 0.01 11 7 -0.07 0.05 0.05 -0.01 -0.01 0.01 -0.01 -0.00 0.01 12 6 0.02 -0.03 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 13 1 -0.03 -0.01 0.06 -0.00 -0.00 0.00 -0.01 -0.00 0.00 14 1 -0.03 0.06 -0.02 -0.01 0.00 0.01 -0.01 0.00 0.01 15 1 0.10 0.11 -0.10 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 16 6 0.03 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 17 1 0.02 -0.03 0.01 -0.00 -0.02 0.01 -0.00 -0.01 0.01 18 1 -0.03 -0.03 -0.02 -0.00 -0.02 -0.01 -0.00 -0.02 -0.01 19 1 -0.01 0.00 -0.02 -0.00 0.01 0.01 -0.00 0.00 0.00 20 1 -0.32 0.76 0.17 -0.04 -0.14 -0.05 -0.00 -0.03 -0.01 21 7 -0.00 0.01 -0.00 0.06 0.00 0.01 0.02 0.00 -0.01 22 7 -0.02 0.00 0.00 -0.03 -0.01 -0.03 -0.01 -0.00 -0.01 23 6 0.01 -0.00 0.01 -0.11 0.01 0.28 -0.01 0.00 0.04 24 6 -0.00 0.00 -0.00 -0.08 -0.02 -0.11 0.12 0.02 0.08 25 6 0.01 0.00 -0.00 0.19 0.02 -0.05 -0.05 -0.01 -0.01 26 6 -0.00 0.00 0.00 -0.04 0.01 0.14 0.04 -0.01 -0.12 27 6 -0.00 -0.00 -0.00 -0.10 -0.02 -0.17 0.05 0.01 0.03 28 6 0.01 0.00 -0.00 0.10 0.01 -0.05 -0.14 -0.02 0.00 29 1 0.01 -0.00 -0.00 0.38 0.03 -0.12 0.55 0.05 -0.15 30 1 0.01 0.00 0.01 0.37 0.07 0.36 0.19 0.04 0.19 31 1 0.00 0.00 -0.00 0.03 -0.00 -0.06 -0.12 0.01 0.34 32 1 -0.03 -0.00 0.00 -0.48 -0.05 0.08 -0.30 -0.03 0.03 33 1 -0.01 -0.00 -0.01 -0.16 -0.03 -0.20 -0.33 -0.07 -0.44 61 62 63 A A A Frequencies -- 1361.5670 1420.4905 1445.4146 Red. masses -- 2.7099 1.6667 1.3119 Frc consts -- 2.9600 1.9815 1.6148 IR Inten -- 92.7056 42.7097 41.5154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.13 0.06 0.05 0.01 -0.03 -0.01 0.04 0.01 2 6 0.22 0.00 -0.13 -0.10 -0.00 0.06 0.03 -0.08 -0.02 3 6 -0.05 0.00 0.03 0.06 0.04 -0.04 -0.03 -0.00 0.02 4 6 -0.02 0.07 0.01 0.01 0.01 -0.00 0.02 -0.01 -0.01 5 6 0.01 0.03 -0.01 -0.10 0.05 0.07 -0.01 0.01 0.01 6 6 -0.04 -0.11 0.01 -0.03 -0.11 0.01 0.00 -0.02 -0.00 7 1 0.03 -0.01 -0.00 0.34 0.48 -0.20 0.02 0.01 -0.01 8 1 0.35 -0.03 -0.22 0.54 -0.06 -0.35 0.07 0.00 -0.04 9 1 0.09 -0.22 -0.07 0.12 -0.28 -0.08 -0.03 0.12 0.02 10 1 -0.32 -0.45 0.19 -0.02 -0.12 0.01 -0.03 -0.01 0.02 11 7 -0.10 -0.06 0.07 0.03 -0.03 -0.02 -0.01 0.05 0.00 12 6 0.05 0.03 -0.03 -0.02 0.01 0.01 -0.05 -0.07 0.02 13 1 -0.10 -0.06 -0.01 0.03 0.00 -0.04 0.41 0.31 0.16 14 1 -0.04 -0.04 0.10 0.09 -0.05 -0.07 0.09 0.40 -0.40 15 1 -0.07 -0.06 -0.03 0.05 0.01 0.06 0.24 0.17 -0.00 16 6 0.03 0.05 -0.02 -0.01 0.00 0.01 0.04 -0.04 -0.02 17 1 -0.01 -0.21 0.09 -0.00 0.02 -0.01 -0.09 0.23 0.19 18 1 -0.04 -0.22 -0.11 0.00 0.02 0.01 -0.21 0.15 0.01 19 1 0.02 0.05 0.01 0.01 -0.01 -0.01 -0.23 0.07 0.04 20 1 0.21 -0.24 0.00 -0.02 0.04 -0.04 0.04 -0.10 -0.02 21 7 -0.00 -0.01 -0.02 -0.01 0.00 0.02 0.00 -0.00 -0.01 22 7 0.02 0.00 0.01 0.01 -0.00 -0.02 -0.00 -0.00 0.01 23 6 -0.01 0.00 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 24 6 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 6 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 26 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 27 6 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 29 1 -0.07 -0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 30 1 -0.04 -0.01 -0.04 0.02 0.00 0.02 -0.01 -0.00 -0.01 31 1 0.02 -0.00 -0.04 -0.01 0.00 0.03 0.00 -0.00 -0.01 32 1 0.09 0.01 -0.01 -0.03 -0.00 0.01 0.01 0.00 -0.00 33 1 0.05 0.01 0.07 -0.02 -0.00 -0.02 0.01 0.00 0.00 64 65 66 A A A Frequencies -- 1450.9617 1468.8851 1483.9925 Red. masses -- 1.1298 1.4475 1.4009 Frc consts -- 1.4014 1.8401 1.8177 IR Inten -- 6.3100 83.1852 65.7202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 2 6 -0.00 0.00 0.00 0.04 -0.03 -0.03 0.03 0.02 -0.02 3 6 0.00 0.00 -0.00 -0.08 -0.09 0.05 -0.03 -0.04 0.02 4 6 -0.01 0.01 0.00 0.07 -0.02 -0.04 0.02 -0.01 -0.01 5 6 0.01 -0.00 -0.01 -0.03 0.05 0.02 0.01 0.01 -0.00 6 6 -0.00 0.00 -0.00 -0.03 -0.06 0.02 -0.01 -0.01 0.01 7 1 -0.02 -0.02 0.01 0.11 0.19 -0.07 0.01 0.03 -0.00 8 1 -0.02 0.00 0.01 0.17 0.02 -0.11 0.00 0.02 -0.00 9 1 0.01 -0.03 -0.00 -0.05 0.34 0.04 -0.03 0.13 0.02 10 1 0.01 0.00 -0.00 0.17 0.35 -0.10 0.06 0.14 -0.04 11 7 -0.03 -0.01 0.02 -0.01 0.04 0.01 -0.02 0.00 -0.00 12 6 -0.03 -0.02 0.02 0.04 -0.01 -0.01 -0.02 0.02 -0.02 13 1 0.26 0.14 -0.01 0.01 -0.00 0.01 -0.34 -0.02 0.25 14 1 0.15 0.16 -0.29 -0.24 0.12 0.21 0.31 -0.26 -0.20 15 1 0.20 0.17 -0.01 -0.27 -0.11 -0.12 0.41 -0.08 0.35 16 6 -0.06 0.04 0.03 -0.02 -0.02 0.01 0.00 -0.01 -0.01 17 1 0.20 -0.30 -0.41 0.16 0.16 -0.34 0.02 -0.04 -0.04 18 1 0.43 -0.26 -0.01 0.39 0.07 0.07 0.03 0.13 0.03 19 1 0.35 -0.12 -0.12 -0.16 0.05 0.08 -0.02 0.01 0.13 20 1 0.00 -0.04 -0.01 -0.02 0.09 0.02 0.00 0.01 0.00 21 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 0.00 0.03 22 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.04 0.00 -0.01 23 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.07 24 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.00 0.03 25 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.06 0.01 0.01 26 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.00 -0.06 27 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.07 -0.01 -0.02 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.01 0.03 29 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.11 -0.01 0.08 30 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.08 0.02 0.17 31 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.10 0.01 0.29 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.21 -0.02 0.08 33 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.03 67 68 69 A A A Frequencies -- 1486.1023 1490.4562 1500.4359 Red. masses -- 1.6018 1.0605 1.1536 Frc consts -- 2.0843 1.3880 1.5302 IR Inten -- 5.5331 10.4153 23.4607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 6 -0.01 -0.02 0.01 -0.00 -0.01 0.00 0.02 0.03 -0.01 3 6 0.02 0.02 -0.01 0.02 0.01 -0.01 -0.04 -0.03 0.03 4 6 -0.02 0.01 0.01 -0.02 0.02 0.01 0.03 -0.04 -0.02 5 6 0.01 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 0.03 0.01 6 6 0.01 0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.02 0.00 7 1 -0.03 -0.05 0.01 -0.03 -0.04 0.02 0.04 0.06 -0.02 8 1 -0.03 -0.01 0.02 -0.03 -0.01 0.02 0.04 0.02 -0.02 9 1 0.02 -0.09 -0.01 0.02 -0.09 -0.02 -0.05 0.20 0.04 10 1 -0.04 -0.10 0.03 -0.04 -0.10 0.04 0.10 0.22 -0.05 11 7 0.02 -0.00 0.00 -0.00 -0.00 0.02 0.00 0.01 0.01 12 6 0.02 -0.02 0.02 -0.01 0.01 0.00 -0.03 -0.00 0.05 13 1 0.31 0.06 -0.17 -0.08 -0.07 -0.06 0.06 -0.27 -0.44 14 1 -0.28 0.28 0.15 0.10 -0.15 -0.02 0.15 -0.28 0.01 15 1 -0.35 0.03 -0.28 0.11 0.08 0.02 0.15 0.45 -0.28 16 6 -0.00 0.01 0.01 0.01 -0.02 0.04 0.01 0.01 0.00 17 1 -0.03 0.01 0.05 0.09 0.56 -0.19 -0.09 -0.07 0.20 18 1 -0.05 -0.11 -0.03 0.20 -0.33 -0.05 -0.24 -0.18 -0.08 19 1 0.03 -0.01 -0.11 -0.45 0.14 -0.42 0.12 -0.04 -0.19 20 1 0.01 0.00 0.01 0.01 -0.04 -0.01 -0.02 -0.02 -0.01 21 7 -0.04 -0.00 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 7 0.04 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 23 6 0.02 -0.01 -0.10 0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 6 -0.05 -0.00 0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 6 0.08 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.03 -0.00 -0.08 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 6 -0.09 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 6 0.06 0.01 0.05 0.00 0.00 0.00 -0.00 0.00 0.00 29 1 -0.15 -0.01 0.10 -0.01 -0.00 0.00 0.00 0.00 0.00 30 1 0.11 0.03 0.24 0.01 0.00 0.01 0.01 0.00 0.01 31 1 -0.14 0.02 0.40 -0.01 0.00 0.02 -0.00 0.00 0.02 32 1 -0.28 -0.02 0.11 -0.01 -0.00 0.00 -0.00 0.00 0.00 33 1 -0.04 0.00 0.06 -0.00 0.00 0.00 0.01 0.00 0.01 70 71 72 A A A Frequencies -- 1510.5986 1512.0434 1549.9889 Red. masses -- 1.2107 1.8624 6.3867 Frc consts -- 1.6277 2.5087 9.0404 IR Inten -- 23.4007 7.6102 59.8721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.01 0.01 -0.00 -0.00 -0.02 -0.02 -0.02 2 6 0.00 -0.03 -0.00 -0.01 0.02 0.00 0.01 0.04 0.00 3 6 0.02 0.03 -0.01 -0.01 -0.01 0.01 -0.00 -0.08 -0.00 4 6 -0.02 0.01 0.01 0.01 -0.01 -0.01 -0.03 0.09 0.02 5 6 0.00 -0.01 -0.00 -0.01 0.01 0.01 0.09 -0.00 -0.06 6 6 0.01 0.01 -0.01 -0.00 -0.01 0.00 -0.06 -0.01 0.04 7 1 -0.02 -0.05 0.02 0.02 0.04 -0.01 -0.05 0.02 0.03 8 1 -0.02 -0.01 0.01 0.02 0.00 -0.01 -0.09 0.03 0.05 9 1 0.02 -0.09 -0.01 -0.01 0.05 0.00 0.04 -0.08 -0.02 10 1 -0.10 -0.18 0.05 0.06 0.10 -0.03 0.06 0.02 -0.05 11 7 -0.01 0.01 0.00 0.01 -0.01 -0.00 0.00 -0.03 0.00 12 6 -0.01 0.00 0.03 0.01 0.00 -0.02 -0.01 -0.01 0.02 13 1 0.04 -0.18 -0.28 -0.05 0.11 0.19 0.17 0.02 -0.11 14 1 0.08 -0.17 0.02 -0.04 0.09 -0.01 0.01 0.07 -0.06 15 1 0.07 0.26 -0.18 -0.03 -0.18 0.13 -0.02 0.10 -0.09 16 6 -0.01 -0.03 -0.03 0.00 0.02 0.02 0.01 -0.01 -0.01 17 1 0.09 0.03 -0.19 -0.05 -0.02 0.10 -0.01 0.05 0.03 18 1 0.26 0.44 0.14 -0.14 -0.24 -0.08 -0.01 0.07 0.01 19 1 -0.16 0.06 0.47 0.09 -0.03 -0.26 -0.09 0.03 0.08 20 1 0.01 -0.07 -0.01 -0.00 0.04 0.01 -0.04 0.06 0.00 21 7 0.02 -0.00 -0.02 0.03 -0.00 -0.04 -0.28 0.02 0.26 22 7 -0.03 0.00 0.02 -0.06 -0.00 0.03 0.30 -0.01 -0.27 23 6 0.04 0.00 -0.00 0.11 0.01 0.01 0.00 0.01 0.08 24 6 -0.03 -0.01 -0.04 -0.06 -0.01 -0.11 0.10 0.01 -0.02 25 6 -0.02 0.00 0.03 -0.08 -0.00 0.07 -0.18 -0.02 -0.01 26 6 0.03 0.00 -0.01 0.08 0.01 -0.02 0.07 0.02 0.11 27 6 -0.02 -0.00 -0.03 -0.05 -0.01 -0.09 -0.07 -0.02 -0.12 28 6 -0.03 -0.00 0.03 -0.08 -0.00 0.06 -0.02 -0.00 0.02 29 1 0.11 0.01 0.00 0.33 0.03 -0.02 0.21 0.02 -0.03 30 1 0.11 0.02 0.12 0.29 0.06 0.30 0.22 0.04 0.19 31 1 0.00 0.01 0.08 0.03 0.02 0.15 0.18 0.01 -0.17 32 1 0.10 0.01 0.01 0.34 0.04 0.00 0.46 0.04 -0.15 33 1 0.11 0.02 0.12 0.31 0.06 0.32 0.06 0.00 -0.09 73 74 75 A A A Frequencies -- 1572.0528 1620.6119 1626.4827 Red. masses -- 5.3540 5.7341 4.4452 Frc consts -- 7.7958 8.8731 6.9285 IR Inten -- 364.0680 1.0982 186.2993 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.02 0.00 0.00 0.00 -0.00 0.04 0.00 2 6 -0.06 0.15 0.03 -0.00 0.00 -0.00 -0.03 -0.34 0.03 3 6 -0.01 -0.31 -0.00 -0.00 -0.01 0.00 0.00 -0.11 -0.00 4 6 -0.07 0.34 0.06 -0.00 0.01 0.00 -0.02 0.19 0.02 5 6 0.20 -0.02 -0.13 -0.00 -0.00 0.00 0.01 -0.04 -0.01 6 6 -0.17 -0.08 0.10 -0.00 -0.00 -0.00 -0.01 0.01 0.00 7 1 -0.02 0.18 0.03 0.00 -0.00 -0.00 -0.03 -0.02 0.01 8 1 -0.04 0.04 0.03 0.01 -0.00 -0.00 0.07 -0.06 -0.05 9 1 0.19 -0.34 -0.14 0.00 -0.01 -0.00 0.13 -0.18 -0.09 10 1 0.28 0.16 -0.19 0.00 0.00 -0.00 0.02 -0.12 -0.01 11 7 0.03 -0.08 -0.02 0.00 -0.00 -0.00 0.04 0.34 -0.03 12 6 -0.03 -0.01 0.03 -0.00 0.00 0.00 0.01 -0.02 -0.01 13 1 0.26 0.08 -0.11 -0.00 -0.00 -0.00 -0.38 -0.18 0.10 14 1 0.07 0.11 -0.16 0.00 -0.00 -0.00 -0.06 -0.22 0.21 15 1 -0.00 0.09 -0.03 0.00 -0.00 0.00 0.09 0.04 -0.01 16 6 0.02 -0.01 -0.01 0.00 -0.00 0.00 -0.02 -0.01 0.02 17 1 -0.05 0.08 0.12 -0.00 -0.00 0.00 -0.02 -0.18 0.01 18 1 -0.09 0.11 0.01 -0.00 0.00 0.00 -0.10 -0.10 -0.01 19 1 -0.14 0.05 0.10 -0.00 -0.00 0.00 0.40 -0.19 -0.25 20 1 -0.02 0.13 0.02 0.01 -0.00 0.01 0.05 -0.10 -0.03 21 7 0.08 0.00 -0.06 0.03 -0.01 -0.05 -0.00 -0.00 -0.00 22 7 -0.07 0.00 0.07 -0.04 0.01 0.07 -0.00 -0.00 0.00 23 6 0.01 -0.00 -0.01 0.09 -0.02 -0.31 -0.02 -0.00 0.00 24 6 -0.04 -0.00 -0.01 0.07 0.03 0.23 0.03 0.00 0.01 25 6 0.06 0.01 0.00 0.05 -0.01 -0.16 -0.04 -0.00 0.00 26 6 -0.02 -0.00 -0.03 -0.08 0.02 0.34 0.02 0.00 -0.00 27 6 0.03 0.01 0.04 -0.04 -0.02 -0.25 -0.03 -0.00 -0.01 28 6 -0.01 -0.00 -0.01 -0.12 0.00 0.17 0.04 0.00 -0.00 29 1 -0.02 -0.00 -0.01 0.25 0.03 0.10 -0.04 -0.00 0.02 30 1 -0.06 -0.01 -0.07 0.32 0.04 0.13 0.01 0.00 0.04 31 1 -0.05 -0.00 0.03 0.21 -0.01 -0.45 0.01 0.00 0.02 32 1 -0.11 -0.01 0.04 -0.12 -0.02 -0.15 0.05 0.00 -0.02 33 1 0.00 0.00 0.05 -0.27 -0.04 -0.15 -0.01 -0.00 -0.04 76 77 78 A A A Frequencies -- 1634.8488 1688.4386 3021.1321 Red. masses -- 5.8812 5.3136 1.0809 Frc consts -- 9.2613 8.9250 5.8129 IR Inten -- 19.3424 114.2372 5.6130 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 0.03 0.04 -0.03 0.01 0.02 -0.08 2 6 -0.00 0.06 -0.00 -0.04 -0.11 0.03 0.00 -0.00 -0.00 3 6 -0.00 -0.01 0.00 0.06 0.21 -0.04 -0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.00 -0.04 -0.20 0.02 0.00 -0.00 -0.00 5 6 -0.01 0.00 0.01 0.30 0.13 -0.18 -0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 -0.27 -0.19 0.17 -0.00 0.00 -0.00 7 1 0.01 0.01 -0.00 0.04 0.39 0.00 0.01 -0.01 -0.00 8 1 0.01 -0.00 -0.01 -0.29 0.28 0.20 -0.00 -0.00 -0.00 9 1 0.00 -0.01 -0.00 -0.23 0.27 0.17 -0.00 -0.00 0.00 10 1 0.02 0.03 -0.01 -0.17 -0.17 0.11 -0.00 0.00 -0.00 11 7 -0.00 -0.06 0.00 0.01 0.05 -0.01 0.00 0.00 -0.00 12 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 13 1 0.06 0.03 -0.01 -0.07 -0.02 0.03 0.00 -0.00 0.00 14 1 0.01 0.03 -0.04 -0.02 -0.03 0.05 0.00 -0.00 0.00 15 1 -0.01 -0.01 0.01 -0.01 -0.02 0.01 0.01 -0.01 -0.01 16 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 17 1 0.00 0.03 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 18 1 0.01 0.02 0.00 0.01 -0.01 0.01 0.00 0.00 -0.00 19 1 -0.06 0.03 0.04 0.06 -0.03 -0.03 0.00 -0.00 -0.00 20 1 -0.00 0.01 0.00 0.03 0.12 0.00 -0.11 -0.26 0.96 21 7 0.12 -0.00 -0.08 0.02 0.00 -0.01 -0.00 -0.00 -0.00 22 7 -0.11 0.00 0.08 -0.02 0.00 0.01 0.00 0.00 0.00 23 6 -0.18 -0.02 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 24 6 0.23 0.03 0.11 0.01 0.00 0.00 0.00 -0.00 0.00 25 6 -0.30 -0.03 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 26 6 0.15 0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 27 6 -0.23 -0.03 -0.10 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 28 6 0.33 0.03 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 29 1 -0.40 -0.03 0.14 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 30 1 0.09 0.03 0.28 0.00 0.00 0.01 0.00 0.00 -0.00 31 1 0.11 0.02 0.13 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.35 0.03 -0.13 0.01 0.00 -0.00 0.00 0.00 0.00 33 1 -0.11 -0.04 -0.30 -0.00 -0.00 -0.01 0.00 0.00 -0.00 79 80 81 A A A Frequencies -- 3061.0414 3065.0297 3128.8526 Red. masses -- 1.0365 1.0374 1.1031 Frc consts -- 5.7219 5.7418 6.3626 IR Inten -- 8.1873 15.9353 7.0639 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 8 1 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 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 11 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.03 -0.03 -0.00 0.02 0.02 -0.00 0.06 -0.02 0.07 13 1 -0.21 0.33 -0.22 0.14 -0.22 0.15 -0.36 0.59 -0.38 14 1 0.43 0.24 0.40 -0.29 -0.16 -0.27 -0.40 -0.24 -0.37 15 1 0.12 -0.18 -0.18 -0.08 0.12 0.13 0.07 -0.08 -0.07 16 6 -0.03 0.01 0.01 -0.04 0.01 0.01 0.01 0.00 0.01 17 1 0.37 0.02 0.20 0.55 0.03 0.29 -0.06 -0.00 -0.03 18 1 0.02 0.08 -0.28 0.03 0.12 -0.41 0.01 0.02 -0.05 19 1 -0.09 -0.21 0.01 -0.12 -0.29 0.01 -0.02 -0.05 0.00 20 1 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 21 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 22 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 23 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 24 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 28 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 29 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 30 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 82 83 84 A A A Frequencies -- 3139.7182 3172.4304 3172.9502 Red. masses -- 1.1036 1.1040 1.0868 Frc consts -- 6.4100 6.5467 6.4468 IR Inten -- 4.3504 3.1663 0.5134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 9 1 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 10 1 0.02 -0.01 -0.01 -0.02 0.02 0.02 0.00 -0.00 -0.00 11 7 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 0.00 -0.00 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 13 1 -0.03 0.06 -0.03 -0.00 0.01 -0.00 0.00 -0.00 0.00 14 1 -0.04 -0.02 -0.04 -0.02 -0.01 -0.02 0.00 0.00 0.00 15 1 0.01 -0.02 -0.02 0.05 -0.06 -0.07 -0.00 0.00 0.00 16 6 -0.04 -0.00 -0.08 -0.04 -0.08 0.03 0.00 0.00 -0.00 17 1 0.54 0.03 0.27 0.14 -0.01 0.09 -0.00 0.00 -0.00 18 1 -0.08 -0.22 0.72 0.03 0.10 -0.38 -0.00 -0.00 0.00 19 1 0.07 0.20 -0.03 0.32 0.83 -0.04 -0.00 -0.00 0.00 20 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 21 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 22 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 26 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.01 -0.02 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.00 -0.02 28 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 29 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.17 30 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.30 -0.01 0.26 31 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.63 0.08 0.22 32 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.11 -0.06 -0.56 33 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.09 -0.00 0.08 85 86 87 A A A Frequencies -- 3181.9733 3186.6303 3188.5566 Red. masses -- 1.0892 1.0887 1.0945 Frc consts -- 6.4978 6.5134 6.5561 IR Inten -- 7.1367 6.5199 11.7450 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.00 0.00 -0.05 -0.03 0.03 -0.00 -0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.04 -0.00 0.00 0.00 -0.00 6 6 0.00 -0.00 -0.00 0.02 -0.02 -0.01 0.00 -0.00 -0.00 7 1 -0.00 0.00 0.00 -0.25 0.21 0.17 -0.00 0.00 0.00 8 1 -0.00 -0.00 0.00 -0.08 -0.49 0.02 -0.00 -0.01 0.00 9 1 0.00 0.00 -0.00 0.60 0.32 -0.38 0.01 0.01 -0.01 10 1 -0.00 0.00 0.00 -0.07 0.05 0.05 -0.00 0.00 0.00 11 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.03 0.02 13 1 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.06 -0.10 0.07 14 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.07 -0.03 -0.06 15 1 0.00 -0.00 -0.00 -0.02 0.02 0.02 0.20 -0.28 -0.29 16 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 18 1 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 19 1 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.04 0.00 20 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 21 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 22 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 23 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 0.01 25 6 -0.01 -0.01 -0.05 0.00 0.00 0.00 -0.00 -0.00 -0.03 26 6 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.01 -0.01 27 6 0.04 0.00 -0.04 -0.00 -0.00 0.00 -0.00 0.00 0.01 28 6 0.01 0.00 0.04 0.00 0.00 0.00 -0.01 -0.00 -0.05 29 1 -0.08 -0.04 -0.42 -0.00 -0.00 -0.00 0.11 0.06 0.54 30 1 -0.47 -0.02 0.41 0.00 0.00 -0.00 0.06 0.00 -0.06 31 1 0.07 0.01 0.02 0.00 0.00 0.00 0.50 0.07 0.17 32 1 0.12 0.06 0.61 -0.00 -0.00 -0.00 0.07 0.03 0.36 33 1 0.11 0.00 -0.10 -0.00 -0.00 0.00 0.12 0.01 -0.11 88 89 90 A A A Frequencies -- 3188.5753 3193.0975 3197.4615 Red. masses -- 1.0993 1.0892 1.0964 Frc consts -- 6.5854 6.5432 6.6045 IR Inten -- 8.4672 0.8799 19.5462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 0.00 -0.00 -0.04 -0.02 0.02 0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 -0.00 -0.03 -0.00 0.00 0.00 -0.00 6 6 -0.00 0.00 0.00 -0.04 0.04 0.03 0.00 -0.00 -0.00 7 1 0.01 -0.00 -0.00 0.50 -0.43 -0.34 -0.00 0.00 0.00 8 1 0.00 0.01 -0.00 0.05 0.36 -0.01 -0.00 -0.01 0.00 9 1 -0.02 -0.01 0.01 0.43 0.23 -0.27 -0.00 -0.00 0.00 10 1 -0.00 0.00 0.00 -0.06 0.04 0.04 -0.00 0.00 0.00 11 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 12 6 0.03 -0.06 -0.04 0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.12 0.18 -0.13 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 1 0.12 0.05 0.10 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.36 0.51 0.52 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 0.02 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 18 1 0.00 0.01 -0.02 -0.00 -0.00 0.01 0.00 -0.00 0.00 19 1 0.03 0.08 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 20 1 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 21 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 25 6 -0.00 -0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 26 6 -0.02 -0.00 -0.01 0.00 0.00 0.00 0.03 0.00 0.01 27 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.04 0.00 -0.04 28 6 -0.00 -0.00 -0.03 -0.00 -0.00 -0.00 -0.01 -0.01 -0.05 29 1 0.06 0.03 0.30 0.00 0.00 0.00 0.13 0.06 0.60 30 1 0.03 0.00 -0.03 -0.00 -0.00 0.00 -0.49 -0.02 0.43 31 1 0.28 0.04 0.10 -0.00 -0.00 -0.00 -0.36 -0.05 -0.13 32 1 0.04 0.02 0.20 -0.00 -0.00 -0.00 -0.03 -0.01 -0.15 33 1 0.07 0.00 -0.06 0.00 0.00 -0.00 -0.10 -0.00 0.09 91 92 93 A A A Frequencies -- 3206.4288 3207.1791 3236.4068 Red. masses -- 1.0931 1.0983 1.0923 Frc consts -- 6.6216 6.6559 6.7408 IR Inten -- 5.4321 5.4381 0.0605 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.06 0.05 0.04 4 6 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.01 -0.01 0.01 5 6 0.00 0.00 -0.00 -0.01 -0.07 0.00 0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 0.04 -0.03 -0.02 0.00 -0.00 -0.00 7 1 0.02 -0.01 -0.01 -0.38 0.32 0.26 -0.01 0.01 0.01 8 1 -0.01 -0.04 0.00 0.12 0.78 -0.03 0.00 0.03 -0.00 9 1 -0.01 -0.00 0.01 0.17 0.09 -0.11 0.10 0.06 -0.07 10 1 0.00 -0.00 -0.00 -0.05 0.04 0.03 0.68 -0.56 -0.45 11 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.04 19 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 20 1 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 21 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 22 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 23 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.06 -0.00 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 28 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.05 -0.00 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 31 1 -0.09 -0.01 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 32 1 -0.05 -0.03 -0.27 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 33 1 0.72 0.03 -0.62 0.03 0.00 -0.03 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 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 7 and mass 14.00307 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 7 and mass 14.00307 Atom 22 has atomic number 7 and mass 14.00307 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Molecular mass: 226.13442 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2025.762927 7256.707348 8210.173754 X 0.999960 -0.008447 -0.002882 Y 0.008446 0.999964 -0.000429 Z 0.002886 0.000405 0.999996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04276 0.01194 0.01055 Rotational constants (GHZ): 0.89089 0.24870 0.21982 Zero-point vibrational energy 721519.6 (Joules/Mol) 172.44731 (Kcal/Mol) Warning -- explicit consideration of 23 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.47 61.75 74.67 123.17 135.11 (Kelvin) 167.95 197.66 219.58 243.16 320.66 378.68 427.43 475.27 498.97 552.31 600.54 601.84 683.18 715.83 735.30 763.76 794.40 840.27 904.60 919.62 1002.60 1029.43 1067.86 1095.40 1132.71 1201.86 1225.28 1235.82 1305.20 1372.13 1400.96 1404.85 1432.15 1441.47 1449.59 1463.22 1465.21 1479.99 1493.30 1501.12 1532.96 1582.64 1588.31 1671.58 1676.14 1699.89 1701.34 1730.28 1734.65 1741.60 1780.37 1792.62 1919.11 1922.67 1941.62 1958.99 2043.77 2079.63 2087.61 2113.40 2135.13 2138.17 2144.43 2158.79 2173.41 2175.49 2230.09 2261.83 2331.70 2340.15 2352.18 2429.29 4346.74 4404.16 4409.89 4501.72 4517.35 4564.42 4565.17 4578.15 4584.85 4587.62 4587.65 4594.16 4600.43 4613.34 4614.42 4656.47 Zero-point correction= 0.274812 (Hartree/Particle) Thermal correction to Energy= 0.290442 Thermal correction to Enthalpy= 0.291386 Thermal correction to Gibbs Free Energy= 0.230112 Sum of electronic and zero-point Energies= -707.064409 Sum of electronic and thermal Energies= -707.048779 Sum of electronic and thermal Enthalpies= -707.047835 Sum of electronic and thermal Free Energies= -707.109109 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 182.255 59.769 128.962 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.150 Rotational 0.889 2.981 33.156 Vibrational 180.478 53.808 53.656 Vibration 1 0.593 1.986 6.876 Vibration 2 0.595 1.980 5.120 Vibration 3 0.596 1.977 4.744 Vibration 4 0.601 1.959 3.758 Vibration 5 0.603 1.954 3.577 Vibration 6 0.608 1.935 3.154 Vibration 7 0.614 1.916 2.840 Vibration 8 0.619 1.900 2.639 Vibration 9 0.625 1.881 2.447 Vibration 10 0.649 1.806 1.936 Vibration 11 0.670 1.740 1.640 Vibration 12 0.691 1.679 1.433 Vibration 13 0.713 1.615 1.258 Vibration 14 0.725 1.582 1.181 Vibration 15 0.753 1.505 1.024 Vibration 16 0.780 1.432 0.901 Vibration 17 0.781 1.430 0.898 Vibration 18 0.832 1.306 0.724 Vibration 19 0.853 1.255 0.664 Vibration 20 0.866 1.225 0.631 Vibration 21 0.886 1.182 0.585 Vibration 22 0.907 1.135 0.540 Vibration 23 0.941 1.066 0.478 Q Log10(Q) Ln(Q) Total Bot 0.143160-105 -105.844179 -243.715228 Total V=0 0.363568D+21 20.560586 47.342499 Vib (Bot) 0.272353-120 -120.564868 -277.610869 Vib (Bot) 1 0.117018D+02 1.068253 2.459744 Vib (Bot) 2 0.481955D+01 0.683007 1.572681 Vib (Bot) 3 0.398250D+01 0.600156 1.381910 Vib (Bot) 4 0.240358D+01 0.380858 0.876958 Vib (Bot) 5 0.218800D+01 0.340047 0.782987 Vib (Bot) 6 0.175193D+01 0.243517 0.560719 Vib (Bot) 7 0.148115D+01 0.170598 0.392817 Vib (Bot) 8 0.132762D+01 0.123073 0.283386 Vib (Bot) 9 0.119283D+01 0.076579 0.176330 Vib (Bot) 10 0.886443D+00 -0.052349 -0.120538 Vib (Bot) 11 0.736817D+00 -0.132641 -0.305416 Vib (Bot) 12 0.641200D+00 -0.193007 -0.444414 Vib (Bot) 13 0.565515D+00 -0.247556 -0.570018 Vib (Bot) 14 0.533099D+00 -0.273192 -0.629048 Vib (Bot) 15 0.469722D+00 -0.328159 -0.755615 Vib (Bot) 16 0.421509D+00 -0.375193 -0.863913 Vib (Bot) 17 0.420312D+00 -0.376428 -0.866757 Vib (Bot) 18 0.353778D+00 -0.451269 -1.039086 Vib (Bot) 19 0.331061D+00 -0.480092 -1.105452 Vib (Bot) 20 0.318421D+00 -0.496998 -1.144381 Vib (Bot) 21 0.301042D+00 -0.521373 -1.200505 Vib (Bot) 22 0.283642D+00 -0.547229 -1.260042 Vib (Bot) 23 0.259869D+00 -0.585246 -1.347579 Vib (V=0) 0.691666D+06 5.839896 13.446858 Vib (V=0) 1 0.122125D+02 1.086804 2.502459 Vib (V=0) 2 0.534542D+01 0.727982 1.676240 Vib (V=0) 3 0.451376D+01 0.654539 1.507132 Vib (V=0) 4 0.295503D+01 0.470562 1.083510 Vib (V=0) 5 0.274440D+01 0.438448 1.009563 Vib (V=0) 6 0.232189D+01 0.365841 0.842380 Vib (V=0) 7 0.206326D+01 0.314555 0.724290 Vib (V=0) 8 0.191865D+01 0.282996 0.651622 Vib (V=0) 9 0.179339D+01 0.253674 0.584105 Vib (V=0) 10 0.151773D+01 0.181196 0.417218 Vib (V=0) 11 0.139045D+01 0.143155 0.329626 Vib (V=0) 12 0.131310D+01 0.118299 0.272393 Vib (V=0) 13 0.125486D+01 0.098594 0.227021 Vib (V=0) 14 0.123089D+01 0.090218 0.207734 Vib (V=0) 15 0.118603D+01 0.074096 0.170612 Vib (V=0) 16 0.115397D+01 0.062193 0.143204 Vib (V=0) 17 0.115319D+01 0.061902 0.142536 Vib (V=0) 18 0.111250D+01 0.046301 0.106612 Vib (V=0) 19 0.109967D+01 0.041262 0.095008 Vib (V=0) 20 0.109278D+01 0.038534 0.088728 Vib (V=0) 21 0.108363D+01 0.034882 0.080318 Vib (V=0) 22 0.107485D+01 0.031348 0.072181 Vib (V=0) 23 0.106350D+01 0.026737 0.061565 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.133661D+09 8.126004 18.710815 Rotational 0.393266D+07 6.594686 15.184825 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003608 0.000005253 0.000003415 2 6 0.000003860 0.000010613 -0.000007714 3 6 0.000008139 -0.000004346 -0.000000249 4 6 -0.000007404 -0.000003955 -0.000005315 5 6 0.000005718 -0.000006460 -0.000006768 6 6 -0.000004596 -0.000009142 0.000011671 7 1 -0.000006002 -0.000005094 -0.000003557 8 1 -0.000000579 -0.000005442 0.000000390 9 1 0.000004108 -0.000005045 -0.000003238 10 1 -0.000004625 -0.000001872 0.000001624 11 7 0.000006923 -0.000004962 -0.000000405 12 6 -0.000014483 0.000004762 0.000004713 13 1 -0.000002179 0.000005464 0.000004210 14 1 0.000001407 0.000005408 -0.000003971 15 1 -0.000000102 0.000000314 -0.000002453 16 6 0.000001934 0.000001721 0.000015391 17 1 -0.000000137 0.000000675 0.000002458 18 1 0.000002320 0.000004429 0.000000067 19 1 -0.000000162 0.000006467 0.000001468 20 1 -0.000006126 -0.000004766 -0.000001114 21 7 -0.000007528 -0.000009700 -0.000000544 22 7 0.000013304 -0.000011018 0.000014480 23 6 -0.000027698 0.000049564 -0.000029484 24 6 0.000013571 -0.000017833 0.000010448 25 6 -0.000002654 0.000004126 -0.000007899 26 6 0.000007197 -0.000004947 0.000003548 27 6 -0.000001535 0.000007765 0.000000283 28 6 0.000004742 -0.000019709 0.000006775 29 1 -0.000003297 0.000003865 -0.000000457 30 1 -0.000000553 0.000001452 0.000001307 31 1 0.000003409 0.000000931 -0.000001655 32 1 0.000006161 0.000000043 -0.000003017 33 1 0.000003259 0.000001438 -0.000004407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049564 RMS 0.000008970 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031295 RMS 0.000004517 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 --- 0.00084 0.00165 0.00215 0.00332 0.00535 Eigenvalues --- 0.00913 0.01165 0.01391 0.01656 0.01719 Eigenvalues --- 0.01740 0.01863 0.01992 0.02137 0.02296 Eigenvalues --- 0.02360 0.02407 0.02549 0.02756 0.02849 Eigenvalues --- 0.02891 0.02935 0.03175 0.04156 0.05752 Eigenvalues --- 0.05857 0.06023 0.06060 0.06140 0.07127 Eigenvalues --- 0.09509 0.10727 0.11030 0.11043 0.11384 Eigenvalues --- 0.11649 0.12259 0.12415 0.12447 0.12518 Eigenvalues --- 0.12707 0.12860 0.14592 0.16880 0.16983 Eigenvalues --- 0.17144 0.17431 0.17969 0.18159 0.18650 Eigenvalues --- 0.18740 0.18847 0.19616 0.19929 0.20428 Eigenvalues --- 0.22758 0.24812 0.25977 0.26538 0.28096 Eigenvalues --- 0.28277 0.30071 0.32284 0.32908 0.33527 Eigenvalues --- 0.33927 0.34170 0.34571 0.35214 0.35340 Eigenvalues --- 0.35448 0.35553 0.35584 0.35888 0.35948 Eigenvalues --- 0.35972 0.36033 0.36056 0.36148 0.36396 Eigenvalues --- 0.37044 0.37383 0.39482 0.41067 0.44690 Eigenvalues --- 0.45523 0.46731 0.50491 0.50627 0.55427 Eigenvalues --- 0.56621 0.63907 0.75058 Angle between quadratic step and forces= 80.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00070503 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86651 -0.00000 0.00000 -0.00003 -0.00003 2.86648 R2 2.83097 -0.00000 0.00000 -0.00002 -0.00002 2.83095 R3 2.07056 0.00001 0.00000 0.00004 0.00004 2.07060 R4 2.84360 0.00001 0.00000 0.00001 0.00001 2.84362 R5 2.70168 0.00000 0.00000 0.00000 0.00000 2.70168 R6 2.47944 0.00001 0.00000 0.00002 0.00002 2.47947 R7 2.56508 0.00000 0.00000 0.00000 0.00000 2.56509 R8 2.03797 0.00000 0.00000 0.00001 0.00001 2.03798 R9 2.72483 -0.00000 0.00000 -0.00001 -0.00001 2.72482 R10 2.04709 0.00000 0.00000 0.00001 0.00001 2.04710 R11 2.52653 0.00000 0.00000 0.00001 0.00001 2.52654 R12 2.04434 0.00000 0.00000 -0.00000 -0.00000 2.04434 R13 2.04567 0.00000 0.00000 0.00001 0.00001 2.04568 R14 2.77559 0.00001 0.00000 0.00007 0.00007 2.77565 R15 2.78842 0.00002 0.00000 0.00004 0.00004 2.78847 R16 2.05696 0.00000 0.00000 -0.00003 -0.00003 2.05693 R17 2.06101 0.00000 0.00000 0.00000 0.00000 2.06102 R18 2.04697 0.00001 0.00000 0.00005 0.00005 2.04702 R19 2.06016 0.00000 0.00000 0.00002 0.00002 2.06017 R20 2.05473 0.00000 0.00000 -0.00001 -0.00001 2.05472 R21 2.05043 0.00000 0.00000 0.00001 0.00001 2.05044 R22 2.34234 0.00000 0.00000 -0.00002 -0.00002 2.34232 R23 2.68831 0.00003 0.00000 0.00012 0.00012 2.68842 R24 2.64646 -0.00001 0.00000 -0.00005 -0.00005 2.64641 R25 2.63710 -0.00001 0.00000 -0.00002 -0.00002 2.63708 R26 2.61752 0.00000 0.00000 0.00002 0.00002 2.61754 R27 2.04355 -0.00000 0.00000 -0.00001 -0.00001 2.04355 R28 2.64096 -0.00000 0.00000 -0.00002 -0.00002 2.64095 R29 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R30 2.62857 -0.00000 0.00000 -0.00000 -0.00000 2.62857 R31 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R32 2.62689 0.00000 0.00000 0.00001 0.00001 2.62690 R33 2.04603 -0.00000 0.00000 -0.00000 -0.00000 2.04602 R34 2.04630 -0.00000 0.00000 -0.00001 -0.00001 2.04629 A1 2.00945 -0.00000 0.00000 0.00000 0.00000 2.00945 A2 1.91351 0.00000 0.00000 -0.00007 -0.00007 1.91344 A3 1.89262 0.00000 0.00000 0.00008 0.00008 1.89270 A4 1.87619 -0.00000 0.00000 -0.00006 -0.00006 1.87613 A5 1.86643 0.00000 0.00000 0.00010 0.00010 1.86653 A6 1.90316 -0.00000 0.00000 -0.00006 -0.00006 1.90310 A7 2.07445 0.00000 0.00000 0.00001 0.00001 2.07446 A8 2.09059 -0.00000 0.00000 -0.00005 -0.00005 2.09054 A9 2.11807 0.00000 0.00000 0.00004 0.00004 2.11811 A10 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A11 2.09680 -0.00001 0.00000 -0.00005 -0.00005 2.09675 A12 2.08291 0.00001 0.00000 0.00005 0.00005 2.08295 A13 2.14908 0.00000 0.00000 0.00001 0.00001 2.14909 A14 2.06896 0.00000 0.00000 0.00002 0.00002 2.06898 A15 2.06511 -0.00000 0.00000 -0.00003 -0.00003 2.06508 A16 2.08981 -0.00000 0.00000 -0.00002 -0.00002 2.08978 A17 2.07880 -0.00000 0.00000 -0.00001 -0.00001 2.07879 A18 2.11457 0.00001 0.00000 0.00004 0.00004 2.11461 A19 2.13728 0.00001 0.00000 0.00003 0.00003 2.13731 A20 2.01425 -0.00001 0.00000 -0.00004 -0.00004 2.01421 A21 2.13146 -0.00000 0.00000 0.00001 0.00001 2.13147 A22 2.16892 -0.00001 0.00000 -0.00014 -0.00014 2.16878 A23 2.12077 0.00001 0.00000 0.00005 0.00005 2.12082 A24 1.99340 0.00000 0.00000 0.00010 0.00010 1.99349 A25 1.88390 0.00000 0.00000 0.00000 0.00000 1.88390 A26 1.91100 0.00000 0.00000 0.00012 0.00012 1.91112 A27 1.94937 -0.00000 0.00000 -0.00012 -0.00012 1.94925 A28 1.90459 0.00000 0.00000 0.00006 0.00006 1.90464 A29 1.90562 0.00000 0.00000 -0.00004 -0.00004 1.90558 A30 1.90878 -0.00000 0.00000 -0.00000 -0.00000 1.90878 A31 1.92235 0.00000 0.00000 -0.00002 -0.00002 1.92233 A32 1.92696 -0.00000 0.00000 0.00001 0.00001 1.92697 A33 1.88743 -0.00000 0.00000 -0.00002 -0.00002 1.88741 A34 1.92065 0.00000 0.00000 0.00003 0.00003 1.92068 A35 1.90673 0.00000 0.00000 0.00002 0.00002 1.90675 A36 1.89916 -0.00000 0.00000 -0.00003 -0.00003 1.89913 A37 1.95098 0.00001 0.00000 0.00001 0.00001 1.95098 A38 2.02912 0.00002 0.00000 0.00002 0.00002 2.02914 A39 2.17210 -0.00001 0.00000 -0.00006 -0.00006 2.17204 A40 2.00825 -0.00001 0.00000 -0.00003 -0.00003 2.00822 A41 2.10283 0.00001 0.00000 0.00009 0.00009 2.10292 A42 2.08124 -0.00001 0.00000 -0.00005 -0.00005 2.08120 A43 2.09180 0.00001 0.00000 0.00003 0.00003 2.09183 A44 2.11014 0.00000 0.00000 0.00001 0.00001 2.11015 A45 2.10081 -0.00000 0.00000 -0.00001 -0.00001 2.10080 A46 2.09046 0.00000 0.00000 0.00001 0.00001 2.09047 A47 2.09191 0.00000 0.00000 0.00000 0.00000 2.09192 A48 2.09883 0.00000 0.00000 0.00003 0.00003 2.09885 A49 2.09058 -0.00000 0.00000 -0.00001 -0.00001 2.09058 A50 2.09377 -0.00000 0.00000 -0.00002 -0.00002 2.09375 A51 2.09021 -0.00000 0.00000 -0.00000 -0.00000 2.09021 A52 2.09906 0.00000 0.00000 -0.00001 -0.00001 2.09905 A53 2.09392 0.00000 0.00000 0.00001 0.00001 2.09392 A54 2.09243 -0.00001 0.00000 -0.00006 -0.00006 2.09237 A55 2.07549 0.00001 0.00000 0.00005 0.00005 2.07554 A56 2.11527 0.00000 0.00000 0.00001 0.00001 2.11527 D1 0.08625 0.00000 0.00000 -0.00037 -0.00037 0.08588 D2 -3.06838 0.00000 0.00000 -0.00019 -0.00019 -3.06857 D3 2.20390 -0.00000 0.00000 -0.00049 -0.00049 2.20340 D4 -0.95074 0.00000 0.00000 -0.00031 -0.00031 -0.95105 D5 -2.00312 -0.00000 0.00000 -0.00056 -0.00056 -2.00368 D6 1.12543 0.00000 0.00000 -0.00038 -0.00038 1.12505 D7 -0.06181 -0.00000 0.00000 0.00023 0.00023 -0.06158 D8 3.10069 -0.00000 0.00000 0.00018 0.00018 3.10087 D9 -2.19959 -0.00000 0.00000 0.00036 0.00036 -2.19923 D10 0.96291 0.00000 0.00000 0.00031 0.00031 0.96322 D11 2.04196 0.00000 0.00000 0.00041 0.00041 2.04237 D12 -1.07873 0.00000 0.00000 0.00036 0.00036 -1.07837 D13 -2.50238 -0.00000 0.00000 -0.00064 -0.00064 -2.50302 D14 1.60405 -0.00000 0.00000 -0.00076 -0.00076 1.60330 D15 -0.41970 -0.00000 0.00000 -0.00071 -0.00071 -0.42041 D16 -0.05949 0.00000 0.00000 0.00028 0.00028 -0.05921 D17 3.10554 0.00000 0.00000 0.00030 0.00030 3.10584 D18 3.09536 -0.00000 0.00000 0.00010 0.00010 3.09546 D19 -0.02279 -0.00000 0.00000 0.00012 0.00012 -0.02268 D20 0.08550 -0.00000 0.00000 -0.00007 -0.00007 0.08544 D21 -3.07207 0.00000 0.00000 0.00007 0.00007 -3.07200 D22 -3.06947 0.00000 0.00000 0.00012 0.00012 -3.06935 D23 0.05615 0.00000 0.00000 0.00025 0.00025 0.05640 D24 0.00148 -0.00000 0.00000 -0.00003 -0.00003 0.00145 D25 -3.12977 -0.00000 0.00000 -0.00002 -0.00002 -3.12979 D26 3.11982 -0.00000 0.00000 -0.00005 -0.00005 3.11977 D27 -0.01143 -0.00000 0.00000 -0.00004 -0.00004 -0.01146 D28 0.02647 -0.00000 0.00000 -0.00013 -0.00013 0.02634 D29 -3.11276 0.00000 0.00000 -0.00011 -0.00011 -3.11287 D30 -3.12545 -0.00000 0.00000 -0.00014 -0.00014 -3.12559 D31 0.01851 -0.00000 0.00000 -0.00012 -0.00012 0.01838 D32 0.00748 0.00000 0.00000 0.00001 0.00001 0.00749 D33 3.12678 0.00000 0.00000 0.00006 0.00006 3.12684 D34 -3.13653 0.00000 0.00000 -0.00001 -0.00001 -3.13653 D35 -0.01723 0.00000 0.00000 0.00005 0.00005 -0.01719 D36 2.37574 0.00000 0.00000 0.00204 0.00204 2.37779 D37 -1.83610 0.00000 0.00000 0.00218 0.00218 -1.83393 D38 0.28078 0.00000 0.00000 0.00217 0.00217 0.28295 D39 -0.75091 0.00000 0.00000 0.00192 0.00192 -0.74899 D40 1.32043 0.00000 0.00000 0.00205 0.00205 1.32248 D41 -2.84587 0.00000 0.00000 0.00205 0.00205 -2.84383 D42 -1.25382 -0.00000 0.00000 -0.00105 -0.00105 -1.25488 D43 0.87086 0.00000 0.00000 -0.00102 -0.00102 0.86983 D44 2.94685 -0.00000 0.00000 -0.00106 -0.00106 2.94579 D45 1.87329 -0.00000 0.00000 -0.00094 -0.00094 1.87235 D46 -2.28522 0.00000 0.00000 -0.00091 -0.00091 -2.28612 D47 -0.20922 -0.00000 0.00000 -0.00094 -0.00094 -0.21016 D48 -3.10415 0.00001 0.00000 0.00011 0.00011 -3.10404 D49 0.06110 0.00000 0.00000 0.00109 0.00109 0.06219 D50 -3.08280 0.00000 0.00000 0.00097 0.00097 -3.08183 D51 -3.13949 -0.00000 0.00000 -0.00006 -0.00006 -3.13955 D52 0.00500 0.00000 0.00000 0.00003 0.00003 0.00503 D53 0.00453 0.00000 0.00000 0.00006 0.00006 0.00459 D54 -3.13416 0.00000 0.00000 0.00015 0.00015 -3.13401 D55 3.13758 0.00000 0.00000 -0.00001 -0.00001 3.13757 D56 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D57 -0.00623 -0.00000 0.00000 -0.00012 -0.00012 -0.00635 D58 3.13699 -0.00000 0.00000 -0.00011 -0.00011 3.13688 D59 -0.00032 0.00000 0.00000 0.00002 0.00002 -0.00030 D60 -3.13988 0.00000 0.00000 0.00007 0.00007 -3.13981 D61 3.13834 -0.00000 0.00000 -0.00007 -0.00007 3.13827 D62 -0.00122 -0.00000 0.00000 -0.00002 -0.00002 -0.00124 D63 -0.00219 -0.00000 0.00000 -0.00005 -0.00005 -0.00224 D64 -3.14087 0.00000 0.00000 0.00001 0.00001 -3.14086 D65 3.13736 -0.00000 0.00000 -0.00009 -0.00009 3.13727 D66 -0.00131 -0.00000 0.00000 -0.00004 -0.00004 -0.00135 D67 0.00050 -0.00000 0.00000 -0.00001 -0.00001 0.00049 D68 -3.13926 0.00000 0.00000 0.00004 0.00004 -3.13922 D69 3.13917 -0.00000 0.00000 -0.00006 -0.00006 3.13911 D70 -0.00059 -0.00000 0.00000 -0.00002 -0.00002 -0.00061 D71 0.00367 0.00000 0.00000 0.00009 0.00009 0.00377 D72 -3.13958 0.00000 0.00000 0.00008 0.00008 -3.13950 D73 -3.13974 -0.00000 0.00000 0.00004 0.00004 -3.13969 D74 0.00019 0.00000 0.00000 0.00003 0.00003 0.00022 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003848 0.001800 NO RMS Displacement 0.000705 0.001200 YES Predicted change in Energy=-2.897933D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5169 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4981 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0957 -DE/DX = 0.0 ! ! R4 R(1,21) 1.5048 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4297 -DE/DX = 0.0 ! ! R6 R(2,11) 1.3121 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3574 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0785 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4419 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0833 -DE/DX = 0.0 ! ! R11 R(5,6) 1.337 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0818 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0825 -DE/DX = 0.0 ! ! R14 R(11,12) 1.4688 -DE/DX = 0.0 ! ! R15 R(11,16) 1.4756 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0885 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0906 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0832 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0902 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0873 -DE/DX = 0.0 ! ! R21 R(16,19) 1.085 -DE/DX = 0.0 ! ! R22 R(21,22) 1.2395 -DE/DX = 0.0 ! ! R23 R(22,23) 1.4227 -DE/DX = 0.0 ! ! R24 R(23,24) 1.4004 -DE/DX = 0.0 ! ! R25 R(23,28) 1.3955 -DE/DX = 0.0 ! ! R26 R(24,25) 1.3851 -DE/DX = 0.0 ! ! R27 R(24,33) 1.0814 -DE/DX = 0.0 ! ! R28 R(25,26) 1.3975 -DE/DX = 0.0 ! ! R29 R(25,32) 1.0831 -DE/DX = 0.0 ! ! R30 R(26,27) 1.391 -DE/DX = 0.0 ! ! R31 R(26,31) 1.0832 -DE/DX = 0.0 ! ! R32 R(27,28) 1.3901 -DE/DX = 0.0 ! ! R33 R(27,30) 1.0827 -DE/DX = 0.0 ! ! R34 R(28,29) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.133 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.6322 -DE/DX = 0.0 ! ! A3 A(2,1,21) 108.4438 -DE/DX = 0.0 ! ! A4 A(6,1,20) 107.4943 -DE/DX = 0.0 ! ! A5 A(6,1,21) 106.9444 -DE/DX = 0.0 ! ! A6 A(20,1,21) 109.0394 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.858 -DE/DX = 0.0 ! ! A8 A(1,2,11) 119.7789 -DE/DX = 0.0 ! ! A9 A(3,2,11) 121.3589 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5069 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.1352 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.3445 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.1335 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.5437 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.3202 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.7357 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.1059 -DE/DX = 0.0 ! ! A18 A(6,5,8) 121.1582 -DE/DX = 0.0 ! ! A19 A(1,6,5) 122.4589 -DE/DX = 0.0 ! ! A20 A(1,6,7) 115.4056 -DE/DX = 0.0 ! ! A21 A(5,6,7) 122.1243 -DE/DX = 0.0 ! ! A22 A(2,11,12) 124.2619 -DE/DX = 0.0 ! ! A23 A(2,11,16) 121.5139 -DE/DX = 0.0 ! ! A24 A(12,11,16) 114.2187 -DE/DX = 0.0 ! ! A25 A(11,12,13) 107.9394 -DE/DX = 0.0 ! ! A26 A(11,12,14) 109.4992 -DE/DX = 0.0 ! ! A27 A(11,12,15) 111.6836 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.1279 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.1816 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.365 -DE/DX = 0.0 ! ! A31 A(11,16,17) 110.1415 -DE/DX = 0.0 ! ! A32 A(11,16,18) 110.4073 -DE/DX = 0.0 ! ! A33 A(11,16,19) 108.1408 -DE/DX = 0.0 ! ! A34 A(17,16,18) 110.0467 -DE/DX = 0.0 ! ! A35 A(17,16,19) 109.2487 -DE/DX = 0.0 ! ! A36 A(18,16,19) 108.812 -DE/DX = 0.0 ! ! A37 A(1,21,22) 111.7831 -DE/DX = 0.0 ! ! A38 A(21,22,23) 116.2609 -DE/DX = 0.0 ! ! A39 A(22,23,24) 124.4485 -DE/DX = 0.0 ! ! A40 A(22,23,28) 115.0626 -DE/DX = 0.0 ! ! A41 A(24,23,28) 120.4887 -DE/DX = 0.0 ! ! A42 A(23,24,25) 119.2438 -DE/DX = 0.0 ! ! A43 A(23,24,33) 119.8531 -DE/DX = 0.0 ! ! A44 A(25,24,33) 120.9029 -DE/DX = 0.0 ! ! A45 A(24,25,26) 120.367 -DE/DX = 0.0 ! ! A46 A(24,25,32) 119.7749 -DE/DX = 0.0 ! ! A47 A(26,25,32) 119.8579 -DE/DX = 0.0 ! ! A48 A(25,26,27) 120.2554 -DE/DX = 0.0 ! ! A49 A(25,26,31) 119.7812 -DE/DX = 0.0 ! ! A50 A(27,26,31) 119.9632 -DE/DX = 0.0 ! ! A51 A(26,27,28) 119.7602 -DE/DX = 0.0 ! ! A52 A(26,27,30) 120.2667 -DE/DX = 0.0 ! ! A53 A(28,27,30) 119.973 -DE/DX = 0.0 ! ! A54 A(23,28,27) 119.884 -DE/DX = 0.0 ! ! A55 A(23,28,29) 118.9198 -DE/DX = 0.0 ! ! A56 A(27,28,29) 121.1962 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 4.9206 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -175.8163 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 126.2456 -DE/DX = 0.0 ! ! D4 D(20,1,2,11) -54.4914 -DE/DX = 0.0 ! ! D5 D(21,1,2,3) -114.8027 -DE/DX = 0.0 ! ! D6 D(21,1,2,11) 64.4604 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -3.5283 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 177.6666 -DE/DX = 0.0 ! ! D9 D(20,1,6,5) -126.0067 -DE/DX = 0.0 ! ! D10 D(20,1,6,7) 55.1882 -DE/DX = 0.0 ! ! D11 D(21,1,6,5) 117.019 -DE/DX = 0.0 ! ! D12 D(21,1,6,7) -61.786 -DE/DX = 0.0 ! ! D13 D(2,1,21,22) -143.4124 -DE/DX = 0.0 ! ! D14 D(6,1,21,22) 91.8621 -DE/DX = 0.0 ! ! D15 D(20,1,21,22) -24.0875 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -3.3922 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) 177.9517 -DE/DX = 0.0 ! ! D18 D(11,2,3,4) 177.3568 -DE/DX = 0.0 ! ! D19 D(11,2,3,10) -1.2992 -DE/DX = 0.0 ! ! D20 D(1,2,11,12) 4.8952 -DE/DX = 0.0 ! ! D21 D(1,2,11,16) -176.0128 -DE/DX = 0.0 ! ! D22 D(3,2,11,12) -175.8607 -DE/DX = 0.0 ! ! D23 D(3,2,11,16) 3.2313 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 0.0829 -DE/DX = 0.0 ! ! D25 D(2,3,4,9) -179.3235 -DE/DX = 0.0 ! ! D26 D(10,3,4,5) 178.7495 -DE/DX = 0.0 ! ! D27 D(10,3,4,9) -0.6569 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 1.5091 -DE/DX = 0.0 ! ! D29 D(3,4,5,8) -178.3543 -DE/DX = 0.0 ! ! D30 D(9,4,5,6) -179.0833 -DE/DX = 0.0 ! ! D31 D(9,4,5,8) 1.0533 -DE/DX = 0.0 ! ! D32 D(4,5,6,1) 0.4293 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) 179.1548 -DE/DX = 0.0 ! ! D34 D(8,5,6,1) -179.7101 -DE/DX = 0.0 ! ! D35 D(8,5,6,7) -0.9846 -DE/DX = 0.0 ! ! D36 D(2,11,12,13) 136.2371 -DE/DX = 0.0 ! ! D37 D(2,11,12,14) -105.0762 -DE/DX = 0.0 ! ! D38 D(2,11,12,15) 16.212 -DE/DX = 0.0 ! ! D39 D(16,11,12,13) -42.9141 -DE/DX = 0.0 ! ! D40 D(16,11,12,14) 75.7726 -DE/DX = 0.0 ! ! D41 D(16,11,12,15) -162.9392 -DE/DX = 0.0 ! ! D42 D(2,11,16,17) -71.8991 -DE/DX = 0.0 ! ! D43 D(2,11,16,18) 49.8377 -DE/DX = 0.0 ! ! D44 D(2,11,16,19) 168.7814 -DE/DX = 0.0 ! ! D45 D(12,11,16,17) 107.278 -DE/DX = 0.0 ! ! D46 D(12,11,16,18) -130.9852 -DE/DX = 0.0 ! ! D47 D(12,11,16,19) -12.0414 -DE/DX = 0.0 ! ! D48 D(1,21,22,23) -177.8483 -DE/DX = 0.0 ! ! D49 D(21,22,23,24) 3.5632 -DE/DX = 0.0 ! ! D50 D(21,22,23,28) -176.5759 -DE/DX = 0.0 ! ! D51 D(22,23,24,25) -179.8831 -DE/DX = 0.0 ! ! D52 D(22,23,24,33) 0.2883 -DE/DX = 0.0 ! ! D53 D(28,23,24,25) 0.2631 -DE/DX = 0.0 ! ! D54 D(28,23,24,33) -179.5656 -DE/DX = 0.0 ! ! D55 D(22,23,28,27) 179.7693 -DE/DX = 0.0 ! ! D56 D(22,23,28,29) -0.137 -DE/DX = 0.0 ! ! D57 D(24,23,28,27) -0.3638 -DE/DX = 0.0 ! ! D58 D(24,23,28,29) 179.7299 -DE/DX = 0.0 ! ! D59 D(23,24,25,26) -0.0172 -DE/DX = 0.0 ! ! D60 D(23,24,25,32) -179.8978 -DE/DX = 0.0 ! ! D61 D(33,24,25,26) 179.8096 -DE/DX = 0.0 ! ! D62 D(33,24,25,32) -0.071 -DE/DX = 0.0 ! ! D63 D(24,25,26,27) -0.1284 -DE/DX = 0.0 ! ! D64 D(24,25,26,31) -179.9581 -DE/DX = 0.0 ! ! D65 D(32,25,26,27) 179.7522 -DE/DX = 0.0 ! ! D66 D(32,25,26,31) -0.0775 -DE/DX = 0.0 ! ! D67 D(25,26,27,28) 0.0283 -DE/DX = 0.0 ! ! D68 D(25,26,27,30) -179.8642 -DE/DX = 0.0 ! ! D69 D(31,26,27,28) 179.8577 -DE/DX = 0.0 ! ! D70 D(31,26,27,30) -0.0348 -DE/DX = 0.0 ! ! D71 D(26,27,28,23) 0.2159 -DE/DX = 0.0 ! ! D72 D(26,27,28,29) -179.88 -DE/DX = 0.0 ! ! D73 D(30,27,28,23) -179.8913 -DE/DX = 0.0 ! ! D74 D(30,27,28,29) 0.0128 -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 0.355853D+01 0.904488D+01 0.301705D+02 x 0.611428D+00 0.155409D+01 0.518390D+01 y -0.173703D+01 -0.441508D+01 -0.147271D+02 z 0.304500D+01 0.773962D+01 0.258166D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.278445D+03 0.412612D+02 0.459093D+02 aniso 0.138886D+03 0.205808D+02 0.228992D+02 xx 0.297305D+03 0.440561D+02 0.490190D+02 yx -0.419649D+02 -0.621856D+01 -0.691908D+01 yy 0.237758D+03 0.352321D+02 0.392009D+02 zx 0.440095D+02 0.652153D+01 0.725618D+01 zy -0.385764D+02 -0.571643D+01 -0.636038D+01 zz 0.300271D+03 0.444955D+02 0.495080D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.03581153 -0.02974109 -0.01043230 6 -0.48789316 1.40883769 2.41301396 6 1.59885806 2.21309995 3.92883082 6 3.99930556 1.58517937 3.27827120 6 4.60585368 0.10589196 1.07180208 6 2.75687762 -0.66186968 -0.46936515 1 3.13160827 -1.75326022 -2.15850656 1 6.55933862 -0.36637030 0.69735899 1 5.53367806 2.20861140 4.48144567 1 1.27426684 3.29283171 5.62651698 7 -2.82622595 1.91480191 3.06404952 6 -5.06175878 1.01005035 1.69011074 1 -6.43298334 0.35173208 3.07483241 1 -5.88246997 2.56378247 0.61301683 1 -4.59830061 -0.52638315 0.41941424 6 -3.41220757 3.44910171 5.31746013 1 -3.01611502 2.37454661 7.02996972 1 -2.31499804 5.18631767 5.30648629 1 -5.40575808 3.92576802 5.26451912 1 -1.02443381 -1.80825188 -0.00681836 7 -0.82681379 1.56021512 -2.20451636 7 -1.75397824 0.25369493 -3.91329839 6 -2.54925605 1.56971809 -6.11843022 6 -2.22759772 4.16729706 -6.50939240 6 -3.08620172 5.24128870 -8.73666217 6 -4.25944048 3.74920194 -10.57292947 6 -4.57116079 1.16867297 -10.18164425 6 -3.71174131 0.07452727 -7.95346167 1 -3.92841039 -1.93016023 -7.60472309 1 -5.47638386 0.01162449 -11.60573405 1 -4.92295348 4.60756380 -12.30873293 1 -2.84311421 7.24811096 -9.05715108 1 -1.31244261 5.30542941 -5.07996769 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.355853D+01 0.904488D+01 0.301705D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.355853D+01 0.904488D+01 0.301705D+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 0.278445D+03 0.412612D+02 0.459093D+02 aniso 0.138886D+03 0.205808D+02 0.228992D+02 xx 0.279255D+03 0.413813D+02 0.460429D+02 yx -0.129500D+02 -0.191899D+01 -0.213517D+01 yy 0.218585D+03 0.323910D+02 0.360398D+02 zx 0.517431D+02 0.766754D+01 0.853128D+01 zy 0.702844D+01 0.104151D+01 0.115883D+01 zz 0.337494D+03 0.500115D+02 0.556453D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-14\Freq\RB3LYP\6-311+G(2d,p)\C14H16N3(1+)\BESSELMAN \31-Dec-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-311+G(2d,p) Freq\\C14H16N3(+1) ortho azo arenium\\1,1\C,0.016989304 8,-0.0101662603,-0.0156623253\C,-0.0009799693,0.0148306426,1.500915883 7\C,1.2427722402,0.0441429564,2.2053083754\C,2.4186566784,-0.020017445 ,1.5302737353\C,2.4985220433,-0.1178558736,0.0938976323\C,1.3771613173 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this job was punched. IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 14 hours 25 minutes 44.0 seconds. Elapsed time: 0 days 1 hours 12 minutes 14.0 seconds. File lengths (MBytes): RWF= 961 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 31 09:19:06 2020.