Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379051/Gau-18340.inp" -scrdir="/scratch/webmo-13362/379051/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 18341. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 20-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; -------------------- C13H20O2N2 novocaine -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 N 7 B11 6 A10 5 D9 0 H 12 B12 7 A11 6 D10 0 H 12 B13 7 A12 6 D11 0 H 6 B14 7 A13 8 D12 0 H 5 B15 6 A14 7 D13 0 O 3 B16 4 A15 5 D14 0 C 1 B17 2 A16 3 D15 0 N 18 B18 1 A17 2 D16 0 C 19 B19 18 A18 1 D17 0 C 20 B20 19 A19 18 D18 0 H 21 B21 20 A20 19 D19 0 H 21 B22 20 A21 19 D20 0 H 21 B23 20 A22 19 D21 0 H 20 B24 19 A23 18 D22 0 H 20 B25 19 A24 18 D23 0 C 19 B26 18 A25 1 D24 0 C 27 B27 19 A26 18 D25 0 H 28 B28 27 A27 19 D26 0 H 28 B29 27 A28 19 D27 0 H 28 B30 27 A29 19 D28 0 H 27 B31 19 A30 18 D29 0 H 27 B32 19 A31 18 D30 0 H 18 B33 1 A32 2 D31 0 H 18 B34 1 A33 2 D32 0 H 1 B35 2 A34 3 D33 0 H 1 B36 2 A35 3 D34 0 Variables: B1 1.41737 B2 1.37508 B3 1.36473 B4 1.34555 B5 1.34306 B6 1.34373 B7 1.34355 B8 1.34468 B9 1.10351 B10 1.10388 B11 1.37827 B12 1.01967 B13 1.01949 B14 1.10423 B15 1.10359 B16 1.21312 B17 1.54318 B18 1.46694 B19 1.46292 B20 1.53835 B21 1.11085 B22 1.11497 B23 1.11465 B24 1.11594 B25 1.11242 B26 1.46545 B27 1.53443 B28 1.11515 B29 1.11351 B30 1.11442 B31 1.11736 B32 1.11693 B33 1.11638 B34 1.1167 B35 1.11653 B36 1.11796 A1 117.98864 A2 121.75203 A3 120.84194 A4 119.93049 A5 121.12302 A6 118.41093 A7 119.43733 A8 122.13866 A9 119.33868 A10 120.87793 A11 114.65036 A12 114.6793 A13 119.49057 A14 117.83044 A15 119.41141 A16 108.6021 A17 114.05745 A18 111.91187 A19 113.86515 A20 113.79429 A21 110.83275 A22 110.8578 A23 110.87841 A24 110.14309 A25 109.22994 A26 116.25846 A27 110.74181 A28 111.80142 A29 111.37613 A30 108.40451 A31 110.21381 A32 105.89527 A33 110.12463 A34 107.99869 A35 109.03327 D1 -179.01272 D2 179.80478 D3 179.97649 D4 -0.09652 D5 0.26885 D6 -0.0469 D7 179.96552 D8 -179.93732 D9 179.91953 D10 -155.33802 D11 -23.88704 D12 -179.79545 D13 179.91345 D14 0.03384 D15 176.24488 D16 -165.80661 D17 -68.619 D18 147.41362 D19 77.01183 D20 -163.9192 D21 -44.81367 D22 -86.06853 D23 30.11138 D24 165.24015 D25 -176.8096 D26 165.79467 D27 -76.36067 D28 46.82149 D29 -57.76198 D30 58.70153 D31 -45.97429 D32 69.40397 D33 -61.98333 D34 57.3105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4174 estimate D2E/DX2 ! ! R2 R(1,18) 1.5432 estimate D2E/DX2 ! ! R3 R(1,36) 1.1165 estimate D2E/DX2 ! ! R4 R(1,37) 1.118 estimate D2E/DX2 ! ! R5 R(2,3) 1.3751 estimate D2E/DX2 ! ! R6 R(3,4) 1.3647 estimate D2E/DX2 ! ! R7 R(3,17) 1.2131 estimate D2E/DX2 ! ! R8 R(4,5) 1.3456 estimate D2E/DX2 ! ! R9 R(4,9) 1.3447 estimate D2E/DX2 ! ! R10 R(5,6) 1.3431 estimate D2E/DX2 ! ! R11 R(5,16) 1.1036 estimate D2E/DX2 ! ! R12 R(6,7) 1.3437 estimate D2E/DX2 ! ! R13 R(6,15) 1.1042 estimate D2E/DX2 ! ! R14 R(7,8) 1.3436 estimate D2E/DX2 ! ! R15 R(7,12) 1.3783 estimate D2E/DX2 ! ! R16 R(8,9) 1.3427 estimate D2E/DX2 ! ! R17 R(8,11) 1.1039 estimate D2E/DX2 ! ! R18 R(9,10) 1.1035 estimate D2E/DX2 ! ! R19 R(12,13) 1.0197 estimate D2E/DX2 ! ! R20 R(12,14) 1.0195 estimate D2E/DX2 ! ! R21 R(18,19) 1.4669 estimate D2E/DX2 ! ! R22 R(18,34) 1.1164 estimate D2E/DX2 ! ! R23 R(18,35) 1.1167 estimate D2E/DX2 ! ! R24 R(19,20) 1.4629 estimate D2E/DX2 ! ! R25 R(19,27) 1.4654 estimate D2E/DX2 ! ! R26 R(20,21) 1.5384 estimate D2E/DX2 ! ! R27 R(20,25) 1.1159 estimate D2E/DX2 ! ! R28 R(20,26) 1.1124 estimate D2E/DX2 ! ! R29 R(21,22) 1.1108 estimate D2E/DX2 ! ! R30 R(21,23) 1.115 estimate D2E/DX2 ! ! R31 R(21,24) 1.1146 estimate D2E/DX2 ! ! R32 R(27,28) 1.5344 estimate D2E/DX2 ! ! R33 R(27,32) 1.1174 estimate D2E/DX2 ! ! R34 R(27,33) 1.1169 estimate D2E/DX2 ! ! R35 R(28,29) 1.1152 estimate D2E/DX2 ! ! R36 R(28,30) 1.1135 estimate D2E/DX2 ! ! R37 R(28,31) 1.1144 estimate D2E/DX2 ! ! A1 A(2,1,18) 108.6021 estimate D2E/DX2 ! ! A2 A(2,1,36) 107.9987 estimate D2E/DX2 ! ! A3 A(2,1,37) 109.0333 estimate D2E/DX2 ! ! A4 A(18,1,36) 112.0887 estimate D2E/DX2 ! ! A5 A(18,1,37) 109.2344 estimate D2E/DX2 ! ! A6 A(36,1,37) 109.8242 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.9886 estimate D2E/DX2 ! ! A8 A(2,3,4) 121.752 estimate D2E/DX2 ! ! A9 A(2,3,17) 118.8362 estimate D2E/DX2 ! ! A10 A(4,3,17) 119.4114 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.8419 estimate D2E/DX2 ! ! A12 A(3,4,9) 119.7207 estimate D2E/DX2 ! ! A13 A(5,4,9) 119.4373 estimate D2E/DX2 ! ! A14 A(4,5,6) 119.9305 estimate D2E/DX2 ! ! A15 A(4,5,16) 122.2391 estimate D2E/DX2 ! ! A16 A(6,5,16) 117.8304 estimate D2E/DX2 ! ! A17 A(5,6,7) 121.123 estimate D2E/DX2 ! ! A18 A(5,6,15) 119.3864 estimate D2E/DX2 ! ! A19 A(7,6,15) 119.4906 estimate D2E/DX2 ! ! A20 A(6,7,8) 118.4109 estimate D2E/DX2 ! ! A21 A(6,7,12) 120.8779 estimate D2E/DX2 ! ! A22 A(8,7,12) 120.7102 estimate D2E/DX2 ! ! A23 A(7,8,9) 121.0958 estimate D2E/DX2 ! ! A24 A(7,8,11) 119.5654 estimate D2E/DX2 ! ! A25 A(9,8,11) 119.3387 estimate D2E/DX2 ! ! A26 A(4,9,8) 120.0018 estimate D2E/DX2 ! ! A27 A(4,9,10) 122.1387 estimate D2E/DX2 ! ! A28 A(8,9,10) 117.8596 estimate D2E/DX2 ! ! A29 A(7,12,13) 114.6504 estimate D2E/DX2 ! ! A30 A(7,12,14) 114.6793 estimate D2E/DX2 ! ! A31 A(13,12,14) 111.873 estimate D2E/DX2 ! ! A32 A(1,18,19) 114.0575 estimate D2E/DX2 ! ! A33 A(1,18,34) 105.8953 estimate D2E/DX2 ! ! A34 A(1,18,35) 110.1246 estimate D2E/DX2 ! ! A35 A(19,18,34) 108.9799 estimate D2E/DX2 ! ! A36 A(19,18,35) 110.4221 estimate D2E/DX2 ! ! A37 A(34,18,35) 107.026 estimate D2E/DX2 ! ! A38 A(18,19,20) 111.9119 estimate D2E/DX2 ! ! A39 A(18,19,27) 109.2299 estimate D2E/DX2 ! ! A40 A(20,19,27) 113.1866 estimate D2E/DX2 ! ! A41 A(19,20,21) 113.8651 estimate D2E/DX2 ! ! A42 A(19,20,25) 110.8784 estimate D2E/DX2 ! ! A43 A(19,20,26) 110.1431 estimate D2E/DX2 ! ! A44 A(21,20,25) 111.3629 estimate D2E/DX2 ! ! A45 A(21,20,26) 104.7431 estimate D2E/DX2 ! ! A46 A(25,20,26) 105.3243 estimate D2E/DX2 ! ! A47 A(20,21,22) 113.7943 estimate D2E/DX2 ! ! A48 A(20,21,23) 110.8327 estimate D2E/DX2 ! ! A49 A(20,21,24) 110.8578 estimate D2E/DX2 ! ! A50 A(22,21,23) 105.7842 estimate D2E/DX2 ! ! A51 A(22,21,24) 107.893 estimate D2E/DX2 ! ! A52 A(23,21,24) 107.3495 estimate D2E/DX2 ! ! A53 A(19,27,28) 116.2585 estimate D2E/DX2 ! ! A54 A(19,27,32) 108.4045 estimate D2E/DX2 ! ! A55 A(19,27,33) 110.2138 estimate D2E/DX2 ! ! A56 A(28,27,32) 105.8713 estimate D2E/DX2 ! ! A57 A(28,27,33) 108.885 estimate D2E/DX2 ! ! A58 A(32,27,33) 106.7204 estimate D2E/DX2 ! ! A59 A(27,28,29) 110.7418 estimate D2E/DX2 ! ! A60 A(27,28,30) 111.8014 estimate D2E/DX2 ! ! A61 A(27,28,31) 111.3761 estimate D2E/DX2 ! ! A62 A(29,28,30) 105.9042 estimate D2E/DX2 ! ! A63 A(29,28,31) 107.0229 estimate D2E/DX2 ! ! A64 A(30,28,31) 109.7449 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 176.2449 estimate D2E/DX2 ! ! D2 D(36,1,2,3) -61.9833 estimate D2E/DX2 ! ! D3 D(37,1,2,3) 57.3105 estimate D2E/DX2 ! ! D4 D(2,1,18,19) -165.8066 estimate D2E/DX2 ! ! D5 D(2,1,18,34) -45.9743 estimate D2E/DX2 ! ! D6 D(2,1,18,35) 69.404 estimate D2E/DX2 ! ! D7 D(36,1,18,19) 74.9549 estimate D2E/DX2 ! ! D8 D(36,1,18,34) -165.2127 estimate D2E/DX2 ! ! D9 D(36,1,18,35) -49.8345 estimate D2E/DX2 ! ! D10 D(37,1,18,19) -46.9988 estimate D2E/DX2 ! ! D11 D(37,1,18,34) 72.8335 estimate D2E/DX2 ! ! D12 D(37,1,18,35) -171.7882 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -179.0127 estimate D2E/DX2 ! ! D14 D(1,2,3,17) 0.7595 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 179.8048 estimate D2E/DX2 ! ! D16 D(2,3,4,9) -0.1718 estimate D2E/DX2 ! ! D17 D(17,3,4,5) 0.0338 estimate D2E/DX2 ! ! D18 D(17,3,4,9) -179.9427 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 179.9765 estimate D2E/DX2 ! ! D20 D(3,4,5,16) -0.0339 estimate D2E/DX2 ! ! D21 D(9,4,5,6) -0.0469 estimate D2E/DX2 ! ! D22 D(9,4,5,16) 179.9427 estimate D2E/DX2 ! ! D23 D(3,4,9,8) 179.9891 estimate D2E/DX2 ! ! D24 D(3,4,9,10) -0.0576 estimate D2E/DX2 ! ! D25 D(5,4,9,8) 0.0122 estimate D2E/DX2 ! ! D26 D(5,4,9,10) 179.9655 estimate D2E/DX2 ! ! D27 D(4,5,6,7) -0.0965 estimate D2E/DX2 ! ! D28 D(4,5,6,15) 179.9677 estimate D2E/DX2 ! ! D29 D(16,5,6,7) 179.9134 estimate D2E/DX2 ! ! D30 D(16,5,6,15) -0.0223 estimate D2E/DX2 ! ! D31 D(5,6,7,8) 0.2688 estimate D2E/DX2 ! ! D32 D(5,6,7,12) 179.9195 estimate D2E/DX2 ! ! D33 D(15,6,7,8) -179.7955 estimate D2E/DX2 ! ! D34 D(15,6,7,12) -0.1448 estimate D2E/DX2 ! ! D35 D(6,7,8,9) -0.3041 estimate D2E/DX2 ! ! D36 D(6,7,8,11) 179.8005 estimate D2E/DX2 ! ! D37 D(12,7,8,9) -179.9554 estimate D2E/DX2 ! ! D38 D(12,7,8,11) 0.1492 estimate D2E/DX2 ! ! D39 D(6,7,12,13) -155.338 estimate D2E/DX2 ! ! D40 D(6,7,12,14) -23.887 estimate D2E/DX2 ! ! D41 D(8,7,12,13) 24.3046 estimate D2E/DX2 ! ! D42 D(8,7,12,14) 155.7556 estimate D2E/DX2 ! ! D43 D(7,8,9,4) 0.167 estimate D2E/DX2 ! ! D44 D(7,8,9,10) -179.7883 estimate D2E/DX2 ! ! D45 D(11,8,9,4) -179.9373 estimate D2E/DX2 ! ! D46 D(11,8,9,10) 0.1074 estimate D2E/DX2 ! ! D47 D(1,18,19,20) -68.619 estimate D2E/DX2 ! ! D48 D(1,18,19,27) 165.2401 estimate D2E/DX2 ! ! D49 D(34,18,19,20) 173.3 estimate D2E/DX2 ! ! D50 D(34,18,19,27) 47.1591 estimate D2E/DX2 ! ! D51 D(35,18,19,20) 56.0118 estimate D2E/DX2 ! ! D52 D(35,18,19,27) -70.1291 estimate D2E/DX2 ! ! D53 D(18,19,20,21) 147.4136 estimate D2E/DX2 ! ! D54 D(18,19,20,25) -86.0685 estimate D2E/DX2 ! ! D55 D(18,19,20,26) 30.1114 estimate D2E/DX2 ! ! D56 D(27,19,20,21) -88.6351 estimate D2E/DX2 ! ! D57 D(27,19,20,25) 37.8828 estimate D2E/DX2 ! ! D58 D(27,19,20,26) 154.0627 estimate D2E/DX2 ! ! D59 D(18,19,27,28) -176.8096 estimate D2E/DX2 ! ! D60 D(18,19,27,32) -57.762 estimate D2E/DX2 ! ! D61 D(18,19,27,33) 58.7015 estimate D2E/DX2 ! ! D62 D(20,19,27,28) 57.7841 estimate D2E/DX2 ! ! D63 D(20,19,27,32) 176.8318 estimate D2E/DX2 ! ! D64 D(20,19,27,33) -66.7047 estimate D2E/DX2 ! ! D65 D(19,20,21,22) 77.0118 estimate D2E/DX2 ! ! D66 D(19,20,21,23) -163.9192 estimate D2E/DX2 ! ! D67 D(19,20,21,24) -44.8137 estimate D2E/DX2 ! ! D68 D(25,20,21,22) -49.2521 estimate D2E/DX2 ! ! D69 D(25,20,21,23) 69.8169 estimate D2E/DX2 ! ! D70 D(25,20,21,24) -171.0776 estimate D2E/DX2 ! ! D71 D(26,20,21,22) -162.6036 estimate D2E/DX2 ! ! D72 D(26,20,21,23) -43.5346 estimate D2E/DX2 ! ! D73 D(26,20,21,24) 75.5709 estimate D2E/DX2 ! ! D74 D(19,27,28,29) 165.7947 estimate D2E/DX2 ! ! D75 D(19,27,28,30) -76.3607 estimate D2E/DX2 ! ! D76 D(19,27,28,31) 46.8215 estimate D2E/DX2 ! ! D77 D(32,27,28,29) 45.3792 estimate D2E/DX2 ! ! D78 D(32,27,28,30) 163.2238 estimate D2E/DX2 ! ! D79 D(32,27,28,31) -73.594 estimate D2E/DX2 ! ! D80 D(33,27,28,29) -69.0383 estimate D2E/DX2 ! ! D81 D(33,27,28,30) 48.8064 estimate D2E/DX2 ! ! D82 D(33,27,28,31) 171.9886 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 193 maximum allowed number of steps= 222. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.417368 3 6 0 1.214252 0.000000 2.062689 4 6 0 1.303909 -0.019995 3.424322 5 6 0 2.501988 -0.023563 4.036775 6 6 0 2.568890 -0.042882 5.378027 7 6 0 1.454607 -0.056942 6.128885 8 6 0 0.264090 -0.056784 5.506145 9 6 0 0.182452 -0.036851 4.166088 10 1 0 -0.822700 -0.034193 3.710670 11 1 0 -0.663524 -0.071547 6.104370 12 7 0 1.529154 -0.078407 7.504966 13 1 0 0.711959 -0.474106 7.969025 14 1 0 2.398718 -0.457669 7.878294 15 1 0 3.556828 -0.046193 5.871273 16 1 0 3.451041 -0.011225 3.473704 17 8 0 2.229590 0.014086 1.398952 18 6 0 -1.459424 -0.095787 -0.492267 19 7 0 -1.590092 -0.433513 -1.913809 20 6 0 -1.127541 0.652667 -2.777745 21 6 0 -0.496685 0.173432 -4.096414 22 1 0 -1.238961 -0.151892 -4.856131 23 1 0 0.089412 0.991750 -4.576009 24 1 0 0.203250 -0.675124 -3.916165 25 1 0 -1.944985 1.389560 -2.962387 26 1 0 -0.321661 1.228355 -2.271170 27 6 0 -2.970776 -0.840893 -2.188185 28 6 0 -3.270093 -1.304093 -3.620085 29 1 0 -4.254057 -1.826613 -3.668594 30 1 0 -3.345406 -0.445591 -4.325215 31 1 0 -2.500429 -2.023430 -3.983556 32 1 0 -3.220750 -1.707199 -1.528240 33 1 0 -3.676601 -0.018018 -1.919427 34 1 0 -1.935542 -0.900712 0.117412 35 1 0 -2.004473 0.852057 -0.265253 36 1 0 0.498801 0.937451 -0.345003 37 1 0 0.570786 -0.889449 -0.364587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417368 0.000000 3 C 2.393552 1.375080 0.000000 4 C 3.664226 2.393416 1.364728 0.000000 5 C 4.749322 3.622402 2.357082 1.345551 0.000000 6 C 5.960219 4.721002 3.581669 2.327589 1.343059 7 C 6.299393 4.931279 4.073691 2.709010 2.339881 8 C 5.512767 4.097690 3.572593 2.327352 2.677376 9 C 4.170244 2.755014 2.343129 1.344681 2.323176 10 H 3.800931 2.436645 2.620341 2.145847 3.340660 11 H 6.140742 4.734276 4.457168 3.325073 3.781233 12 N 7.659568 6.277205 5.451944 4.087274 3.602466 13 H 8.014800 6.607259 5.946586 4.605535 4.343936 14 H 8.248080 6.907016 5.952620 4.607389 3.867348 15 H 6.864765 5.700037 4.471589 3.326245 2.116266 16 H 4.896573 4.017253 2.644676 2.147718 1.103586 17 O 2.632173 2.229711 1.213119 2.227144 2.652118 18 C 1.543185 2.405369 3.699394 4.793893 6.017493 19 N 2.525666 3.716593 4.885162 6.086203 7.233438 20 C 3.068092 4.392755 5.416619 6.695524 7.750384 21 C 4.130058 5.538824 6.394680 7.735697 8.670618 22 H 5.013991 6.396475 7.342438 8.663110 9.648572 23 H 4.683100 6.075536 6.805964 8.154994 9.001746 24 H 3.979127 5.379934 6.101198 7.451402 8.304095 25 H 3.806518 4.989599 6.096150 7.302890 8.411942 26 H 2.602025 3.900979 4.759225 6.053056 7.023565 27 C 3.784279 4.746855 6.024242 7.102608 8.328824 28 C 5.049671 6.145738 7.355537 8.496708 9.673892 29 H 5.906953 6.877538 8.129361 9.190446 10.405184 30 H 5.486144 6.660898 7.860938 9.047242 10.212395 31 H 5.120072 6.286207 7.379038 8.565243 9.661748 32 H 3.952629 4.686616 5.956387 6.917157 8.158049 33 H 4.147520 4.965071 6.306982 7.304870 8.582036 34 H 2.138081 2.499498 3.810064 4.712255 5.985188 35 H 2.194146 2.752295 4.062697 5.031782 6.291451 36 H 1.116532 2.057564 2.680982 3.971487 4.912870 37 H 1.117963 2.071782 2.663989 3.955913 4.883778 6 7 8 9 10 6 C 0.000000 7 C 1.343730 0.000000 8 C 2.308400 1.343554 0.000000 9 C 2.676550 2.339093 1.342690 0.000000 10 H 3.779291 3.321807 2.098893 1.103514 0.000000 11 H 3.313140 2.118323 1.103883 2.115140 2.399277 12 N 2.367737 1.378266 2.365617 3.600478 4.464286 13 H 3.216740 2.027725 2.537819 3.864441 4.547778 14 H 2.540146 2.027895 3.216277 4.343892 5.284501 15 H 1.104230 2.117974 3.312938 3.780761 4.883504 16 H 2.098962 3.322322 3.780152 3.341216 4.280367 17 O 3.993922 4.793528 4.553817 3.442443 3.829210 18 C 7.119724 7.234137 6.241231 4.939585 4.251340 19 N 8.403606 8.607956 7.657390 6.345423 5.690616 20 C 8.981314 9.300488 8.429875 7.099882 6.531786 21 C 9.960400 10.412365 9.635399 8.293032 7.816646 22 H 10.920147 11.310831 10.471149 9.134226 8.577716 23 H 10.310243 10.842429 10.138036 8.802893 8.399617 24 H 9.611348 10.141552 9.442774 8.107443 7.722175 25 H 9.591114 9.813298 8.870624 7.574681 6.914933 26 H 8.275358 8.681477 7.904512 6.579754 6.134124 27 C 9.411286 9.453690 8.383430 7.139056 6.329415 28 C 10.800481 10.905071 9.865814 8.611065 7.832136 29 H 11.470643 11.476549 10.378910 9.179765 8.333098 30 H 11.370752 11.509969 10.480233 9.204079 8.432601 31 H 10.828657 11.034983 10.077931 8.806875 8.122374 32 H 9.164410 9.122164 8.021879 6.840849 5.999648 33 H 9.605187 9.544954 8.406526 7.205979 6.312132 34 H 6.978528 6.952903 5.881244 4.650153 3.860152 35 H 7.318687 7.326426 6.267488 5.020915 4.241461 36 H 6.164365 6.619185 5.939657 4.625936 4.374808 37 H 6.138951 6.606011 5.937414 4.626525 4.391012 11 12 13 14 15 11 H 0.000000 12 N 2.601837 0.000000 13 H 2.351797 1.019675 0.000000 14 H 3.559947 1.019487 1.689277 0.000000 15 H 4.226861 2.604122 3.560471 2.353437 0.000000 16 H 4.884024 4.466457 5.284386 4.550506 2.400156 17 O 5.524347 6.146753 6.760725 6.498695 4.665496 18 C 6.644521 8.537426 8.743654 9.224018 8.103078 19 N 8.079649 9.928198 10.147487 10.573384 9.340680 20 C 8.923663 10.645499 10.961133 11.279118 9.860894 21 C 10.205089 11.779621 12.143102 12.335934 10.762619 22 H 10.975890 12.667462 12.976692 13.247331 11.751083 23 H 10.759554 12.213437 12.645718 12.749250 11.056491 24 H 10.076047 11.513311 11.897771 11.999026 10.365133 25 H 9.272705 11.126098 11.402999 11.823721 10.505469 26 H 8.482705 10.035237 10.432082 10.642122 9.108596 27 C 8.641862 10.713914 10.810458 11.415443 10.401732 28 C 10.142898 12.177924 12.282226 12.847745 11.759040 29 H 10.558551 12.702370 12.724966 13.396419 12.457483 30 H 10.775372 12.800365 12.946481 13.487800 12.319445 31 H 10.437927 12.329104 12.473333 12.928911 11.735309 32 H 8.214103 10.335055 10.353007 11.028265 10.170904 33 H 8.571045 10.766742 10.828156 11.536816 10.631007 34 H 6.176504 8.200991 8.296932 8.900190 8.000203 35 H 6.574442 8.586536 8.771605 9.349911 8.330179 36 H 6.630497 7.982206 8.435698 8.554452 6.997226 37 H 6.636256 7.969073 8.345150 8.454162 6.965161 16 17 18 19 20 16 H 0.000000 17 O 2.407733 0.000000 18 C 6.312585 4.146999 0.000000 19 N 7.390307 5.075894 1.466940 0.000000 20 C 7.777196 5.396564 2.427702 1.462917 0.000000 21 C 8.539632 6.136530 3.740217 2.515489 1.538354 22 H 9.560442 7.154331 4.369790 2.976553 2.231461 23 H 8.780910 6.421553 4.500953 3.455347 2.197660 24 H 8.099326 5.729881 3.850090 2.698867 2.197734 25 H 8.514843 6.191953 2.922930 2.132853 1.115938 26 H 6.983797 4.631752 2.492459 2.120950 1.112419 27 C 8.601458 6.375136 2.390713 1.465446 2.444549 28 C 9.857331 7.561404 3.810744 2.547880 3.021419 29 H 10.661922 8.432430 4.571082 3.480906 4.088464 30 H 10.353912 8.003623 4.286115 2.982643 2.918863 31 H 9.750881 7.449560 4.121723 2.764128 3.240416 32 H 8.509322 6.421642 2.602337 2.104753 3.392898 33 H 8.938075 6.774641 2.637937 2.127484 2.772045 34 H 6.408678 4.452811 1.116379 2.112692 3.383458 35 H 6.669909 4.625913 1.116702 2.131229 2.668591 36 H 4.919169 2.624807 2.218989 2.950283 2.940123 37 H 4.878485 2.584197 2.183565 2.697658 3.329530 21 22 23 24 25 21 C 0.000000 22 H 1.110847 0.000000 23 H 1.114973 1.775094 0.000000 24 H 1.114650 1.799244 1.796335 0.000000 25 H 2.205120 2.541812 2.626937 3.128501 0.000000 26 H 2.115422 3.070593 2.353135 2.569975 1.771708 27 C 3.285015 3.254511 4.292440 3.617711 2.574210 28 C 3.178327 2.642134 4.179827 3.542227 3.073148 29 H 4.277973 3.647703 5.256643 4.610293 4.021729 30 H 2.924167 2.192087 3.731866 3.579521 2.680719 31 H 2.975556 2.419782 4.018655 3.021978 3.605523 32 H 4.189609 4.173887 5.246942 4.300133 3.643387 33 H 3.858470 3.818932 4.718041 4.412708 2.463237 34 H 4.580439 5.077607 5.450693 4.571112 3.838047 35 H 4.172739 4.761311 4.794423 4.531609 2.750815 36 H 3.955730 4.955478 4.251113 3.929497 3.609320 37 H 4.024394 4.898280 4.637533 3.576972 4.274524 26 27 28 29 30 26 H 0.000000 27 C 3.362512 0.000000 28 C 4.114135 1.534431 0.000000 29 H 5.171978 2.193185 1.115153 0.000000 30 H 4.020476 2.205336 1.113511 1.778769 0.000000 31 H 4.272400 2.200676 1.114423 1.792525 1.822167 32 H 4.192152 1.117363 2.130902 2.379726 3.070874 33 H 3.596219 1.116935 2.170593 2.581483 2.465831 34 H 3.583694 2.528056 3.989063 4.535046 4.683139 35 H 2.645215 2.738155 4.183978 4.880433 4.468253 36 H 2.113741 4.312517 5.473138 6.424637 5.703755 37 H 2.986071 3.983784 5.051984 5.922318 5.587500 31 32 33 34 35 31 H 0.000000 32 H 2.578263 0.000000 33 H 3.108968 1.792808 0.000000 34 H 4.289235 2.238382 2.821197 0.000000 35 H 4.726539 3.102299 2.507854 1.795379 0.000000 36 H 5.567878 4.714795 4.563520 3.085239 2.506000 37 H 4.880084 4.049513 4.606215 2.552279 3.110414 36 37 36 H 0.000000 37 H 1.828423 0.000000 Stoichiometry C13H20N2O2 Framework group C1[X(C13H20N2O2)] Deg. of freedom 105 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 -1.214220 0.493136 0.066479 2 8 0 0.097136 -0.038488 0.148062 3 6 0 1.153316 0.810395 -0.085879 4 6 0 2.446365 0.375662 -0.046978 5 6 0 3.465908 1.221527 -0.282671 6 6 0 4.731518 0.774150 -0.239204 7 6 0 5.004438 -0.511803 0.039101 8 6 0 3.978129 -1.347794 0.269196 9 6 0 2.708071 -0.913964 0.229685 10 1 0 1.906739 -1.645604 0.430461 11 1 0 4.180392 -2.408947 0.496357 12 7 0 6.305094 -0.965865 0.080777 13 1 0 6.412779 -1.964466 -0.095110 14 1 0 6.967149 -0.411237 -0.460912 15 1 0 5.561319 1.475987 -0.434595 16 1 0 3.304197 2.288203 -0.514955 17 8 0 0.923589 1.974780 -0.337054 18 6 0 -2.224565 -0.655295 0.270759 19 7 0 -3.600005 -0.316612 -0.110520 20 6 0 -4.189641 0.670999 0.793404 21 6 0 -5.186491 1.622968 0.110338 22 1 0 -6.180468 1.166756 -0.084235 23 1 0 -5.382397 2.516262 0.748157 24 1 0 -4.782243 1.990466 -0.861245 25 1 0 -4.645963 0.174080 1.682313 26 1 0 -3.397805 1.336466 1.202826 27 6 0 -4.388963 -1.547168 -0.214477 28 6 0 -5.841772 -1.384768 -0.680793 29 1 0 -6.275438 -2.369903 -0.972356 30 1 0 -6.495147 -0.991942 0.130808 31 1 0 -5.910072 -0.721183 -1.573502 32 1 0 -3.900639 -2.217079 -0.963650 33 1 0 -4.380838 -2.094234 0.759277 34 1 0 -1.866291 -1.495513 -0.371095 35 1 0 -2.190269 -1.013724 1.327818 36 1 0 -1.314793 1.284718 0.847458 37 1 0 -1.364198 0.939621 -0.947424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5083488 0.1421130 0.1323048 Standard basis: 6-31G(d) (6D, 7F) There are 295 symmetry adapted cartesian basis functions of A symmetry. There are 295 symmetry adapted basis functions of A symmetry. 295 basis functions, 556 primitive gaussians, 295 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1165.4579536182 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 295 RedAO= T EigKep= 2.82D-04 NBF= 295 NBsUse= 295 1.00D-06 EigRej= -1.00D+00 NBFU= 295 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=966372062. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.341466055 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0084 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17187 -19.10504 -14.35136 -14.32229 -10.28752 Alpha occ. eigenvalues -- -10.23343 -10.22541 -10.20937 -10.20897 -10.20704 Alpha occ. eigenvalues -- -10.18519 -10.18458 -10.17962 -10.17888 -10.17798 Alpha occ. eigenvalues -- -10.17225 -10.17183 -1.08348 -0.99356 -0.93956 Alpha occ. eigenvalues -- -0.91725 -0.87179 -0.77761 -0.76165 -0.75235 Alpha occ. eigenvalues -- -0.74673 -0.70757 -0.64858 -0.62830 -0.62195 Alpha occ. eigenvalues -- -0.60513 -0.56271 -0.55780 -0.54162 -0.52082 Alpha occ. eigenvalues -- -0.50757 -0.48447 -0.47226 -0.45774 -0.45383 Alpha occ. eigenvalues -- -0.44736 -0.44095 -0.43007 -0.42573 -0.42110 Alpha occ. eigenvalues -- -0.40579 -0.40117 -0.40073 -0.38213 -0.37750 Alpha occ. eigenvalues -- -0.37328 -0.36126 -0.35067 -0.34628 -0.34171 Alpha occ. eigenvalues -- -0.33646 -0.32377 -0.31681 -0.31260 -0.28023 Alpha occ. eigenvalues -- -0.26194 -0.24939 -0.21823 -0.21096 Alpha virt. eigenvalues -- -0.02622 0.00576 0.06722 0.08179 0.09351 Alpha virt. eigenvalues -- 0.10144 0.10632 0.11038 0.11242 0.11943 Alpha virt. eigenvalues -- 0.12782 0.13928 0.15796 0.15904 0.16333 Alpha virt. eigenvalues -- 0.17090 0.17362 0.17516 0.17984 0.19116 Alpha virt. eigenvalues -- 0.19487 0.20752 0.21296 0.21440 0.22031 Alpha virt. eigenvalues -- 0.22976 0.25174 0.25321 0.26449 0.26821 Alpha virt. eigenvalues -- 0.28186 0.29510 0.30767 0.33091 0.33717 Alpha virt. eigenvalues -- 0.35423 0.36753 0.40792 0.46144 0.50133 Alpha virt. eigenvalues -- 0.50493 0.51259 0.51809 0.53401 0.53482 Alpha virt. eigenvalues -- 0.53999 0.54929 0.55810 0.57475 0.58100 Alpha virt. eigenvalues -- 0.58629 0.58936 0.59123 0.59618 0.61282 Alpha virt. eigenvalues -- 0.61736 0.62173 0.62575 0.62803 0.64126 Alpha virt. eigenvalues -- 0.65283 0.65432 0.65780 0.67747 0.68677 Alpha virt. eigenvalues -- 0.69650 0.70674 0.72775 0.74498 0.75562 Alpha virt. eigenvalues -- 0.77732 0.77871 0.79450 0.79935 0.80913 Alpha virt. eigenvalues -- 0.81506 0.82124 0.82565 0.83375 0.83738 Alpha virt. eigenvalues -- 0.84670 0.85252 0.85800 0.86719 0.87400 Alpha virt. eigenvalues -- 0.88154 0.89208 0.89373 0.89733 0.89985 Alpha virt. eigenvalues -- 0.91191 0.92525 0.93293 0.94288 0.95753 Alpha virt. eigenvalues -- 0.96408 0.97369 0.97955 0.99792 1.01039 Alpha virt. eigenvalues -- 1.01682 1.02338 1.03782 1.04661 1.05225 Alpha virt. eigenvalues -- 1.07540 1.09360 1.09816 1.11786 1.16460 Alpha virt. eigenvalues -- 1.19456 1.21153 1.21533 1.24564 1.25475 Alpha virt. eigenvalues -- 1.29139 1.29974 1.31974 1.31996 1.32576 Alpha virt. eigenvalues -- 1.36158 1.37202 1.37762 1.42031 1.44087 Alpha virt. eigenvalues -- 1.45708 1.46227 1.47727 1.48586 1.50897 Alpha virt. eigenvalues -- 1.51950 1.53069 1.55715 1.58285 1.63184 Alpha virt. eigenvalues -- 1.65749 1.67641 1.70555 1.73151 1.75364 Alpha virt. eigenvalues -- 1.78144 1.80300 1.81135 1.81758 1.83470 Alpha virt. eigenvalues -- 1.86677 1.88744 1.89514 1.90780 1.91361 Alpha virt. eigenvalues -- 1.92066 1.93175 1.95096 1.95860 1.97012 Alpha virt. eigenvalues -- 1.97543 1.98501 1.98876 1.99943 2.01160 Alpha virt. eigenvalues -- 2.03490 2.04937 2.06573 2.08287 2.09975 Alpha virt. eigenvalues -- 2.11473 2.12837 2.13413 2.15959 2.16771 Alpha virt. eigenvalues -- 2.17737 2.18996 2.19979 2.22052 2.23549 Alpha virt. eigenvalues -- 2.25505 2.26680 2.30437 2.31084 2.31546 Alpha virt. eigenvalues -- 2.33644 2.34030 2.34936 2.35865 2.37083 Alpha virt. eigenvalues -- 2.39319 2.43321 2.45042 2.48867 2.50153 Alpha virt. eigenvalues -- 2.50384 2.52085 2.57003 2.61596 2.63465 Alpha virt. eigenvalues -- 2.64273 2.67809 2.69159 2.70495 2.72719 Alpha virt. eigenvalues -- 2.80252 2.81337 2.81663 2.82855 2.87398 Alpha virt. eigenvalues -- 2.90171 2.92938 2.94646 2.97263 3.01813 Alpha virt. eigenvalues -- 3.10895 3.21665 3.39667 3.61324 3.84614 Alpha virt. eigenvalues -- 3.99312 4.06063 4.12610 4.13940 4.17389 Alpha virt. eigenvalues -- 4.20022 4.20902 4.25236 4.33209 4.36435 Alpha virt. eigenvalues -- 4.40788 4.45928 4.49694 4.51641 4.58051 Alpha virt. eigenvalues -- 4.82280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.892204 0.190311 -0.018960 0.006624 -0.000079 0.000000 2 O 0.190311 8.337908 0.253462 -0.088764 0.006708 -0.000032 3 C -0.018960 0.253462 4.426533 0.344528 -0.046570 0.010913 4 C 0.006624 -0.088764 0.344528 4.892417 0.526337 -0.030792 5 C -0.000079 0.006708 -0.046570 0.526337 5.037775 0.478753 6 C 0.000000 -0.000032 0.010913 -0.030792 0.478753 5.059574 7 C 0.000000 -0.000003 0.001734 -0.030313 -0.015252 0.548218 8 C -0.000004 0.000627 0.008453 -0.014300 -0.056759 -0.050493 9 C -0.000670 0.000620 -0.059241 0.467946 -0.100249 -0.057557 10 H -0.000507 0.012296 -0.013316 -0.039733 0.005939 0.000888 11 H 0.000000 -0.000003 -0.000301 0.003221 0.001122 0.007435 12 N 0.000000 0.000000 -0.000005 0.000413 0.007044 -0.081850 13 H 0.000000 0.000000 0.000000 0.000006 -0.000197 0.006418 14 H 0.000000 0.000000 0.000000 0.000006 -0.000153 -0.009744 15 H 0.000000 0.000000 -0.000314 0.003335 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-0.021996 -0.048129 0.003895 -0.000013 0.000000 8 C -0.009968 0.006436 0.007252 0.000734 -0.000231 0.000001 9 C -0.000105 -0.000202 0.001234 0.007102 0.007796 -0.000077 10 H -0.000014 0.000005 0.000025 -0.000174 0.000265 -0.000001 11 H 0.006865 -0.000074 -0.000237 0.000026 0.000001 0.000000 12 N 0.311135 0.311036 -0.010500 -0.000146 0.000000 0.000000 13 H 0.416023 -0.030170 -0.000087 0.000005 0.000000 0.000000 14 H -0.030170 0.415977 0.006871 -0.000013 0.000000 0.000000 15 H -0.000087 0.006871 0.617646 -0.006853 -0.000001 0.000000 16 H 0.000005 -0.000013 -0.006853 0.556652 0.015976 0.000000 17 O 0.000000 0.000000 -0.000001 0.015976 8.124889 0.001117 18 C 0.000000 0.000000 0.000000 0.000000 0.001117 5.005489 19 N 0.000000 0.000000 0.000000 0.000000 0.000005 0.296740 20 C 0.000000 0.000000 0.000000 0.000000 0.000001 -0.040622 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.004845 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000061 23 H 0.000000 0.000000 0.000000 0.000000 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3 C 0.000012 0.000006 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000005 0.000001 0.000000 0.000000 0.000000 0.000000 18 C 0.296740 -0.040622 0.004845 -0.000061 -0.000192 -0.000039 19 N 6.860848 0.293513 -0.059325 -0.000618 0.004022 0.003849 20 C 0.293513 4.933601 0.372686 -0.031186 -0.028372 -0.033911 21 C -0.059325 0.372686 5.124838 0.373464 0.353246 0.368549 22 H -0.000618 -0.031186 0.373464 0.571099 -0.031790 -0.029649 23 H 0.004022 -0.028372 0.353246 -0.031790 0.597551 -0.026055 24 H 0.003849 -0.033911 0.368549 -0.029649 -0.026055 0.559444 25 H -0.048836 0.345065 -0.048644 -0.005923 0.003467 0.005316 26 H -0.036885 0.379484 -0.042828 0.004806 -0.005428 -0.002533 27 C 0.327452 -0.047437 -0.000812 -0.000363 -0.000079 0.000192 28 C -0.049196 0.000169 -0.002763 0.001433 0.000036 -0.000616 29 H 0.003209 -0.000175 0.000317 0.000160 -0.000005 -0.000007 30 H -0.002247 0.003691 -0.004078 0.002802 0.000125 0.000032 31 H 0.003270 -0.002291 -0.000957 0.000535 0.000131 0.001077 32 H -0.043553 0.006477 -0.000228 -0.000031 0.000003 -0.000016 33 H -0.053878 -0.012516 -0.000558 0.000017 0.000043 0.000087 34 H -0.035624 0.005876 -0.000201 0.000006 0.000002 -0.000021 35 H -0.049870 -0.009709 -0.000343 -0.000002 0.000034 0.000068 36 H 0.000639 -0.001292 -0.000252 0.000000 0.000008 0.000028 37 H 0.008690 -0.000108 -0.000210 0.000003 0.000016 0.000328 25 26 27 28 29 30 1 C -0.000213 0.001587 0.004094 -0.000143 0.000001 0.000001 2 O 0.000002 -0.000082 -0.000036 0.000000 0.000000 0.000000 3 C 0.000000 -0.000007 0.000001 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 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0.364352 -0.027595 -0.030407 32 H -0.000193 -0.000241 0.380014 -0.036423 -0.006323 0.005000 33 H 0.015634 -0.000107 0.346017 -0.051113 0.001323 -0.006372 34 H -0.000360 0.000413 -0.004975 0.000305 -0.000022 0.000001 35 H 0.008999 -0.000390 -0.007505 -0.000330 0.000013 0.000006 36 H 0.000139 0.006784 -0.000149 0.000005 0.000000 0.000000 37 H 0.000116 -0.000340 0.000080 -0.000014 0.000000 0.000000 31 32 33 34 35 36 1 C -0.000002 0.000178 -0.000177 -0.034876 -0.044336 0.363646 2 O 0.000000 -0.000011 0.000006 0.003772 0.003992 -0.037039 3 C 0.000000 0.000000 0.000000 0.000244 -0.000018 -0.002795 4 C 0.000000 0.000000 0.000000 -0.000086 0.000002 -0.000134 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000022 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000001 0.000000 0.000002 9 C 0.000000 0.000000 0.000000 0.000008 0.000000 0.000093 10 H 0.000000 0.000000 0.000000 0.000149 0.000042 0.000039 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 17 O 0.000000 0.000000 0.000000 -0.000004 -0.000005 0.006764 18 C -0.000014 -0.004554 -0.008807 0.364233 0.335157 -0.038871 19 N 0.003270 -0.043553 -0.053878 -0.035624 -0.049870 0.000639 20 C -0.002291 0.006477 -0.012516 0.005876 -0.009709 -0.001292 21 C -0.000957 -0.000228 -0.000558 -0.000201 -0.000343 -0.000252 22 H 0.000535 -0.000031 0.000017 0.000006 -0.000002 0.000000 23 H 0.000131 0.000003 0.000043 0.000002 0.000034 0.000008 24 H 0.001077 -0.000016 0.000087 -0.000021 0.000068 0.000028 25 H 0.000703 -0.000193 0.015634 -0.000360 0.008999 0.000139 26 H -0.000028 -0.000241 -0.000107 0.000413 -0.000390 0.006784 27 C -0.030669 0.380014 0.346017 -0.004975 -0.007505 -0.000149 28 C 0.364352 -0.036423 -0.051113 0.000305 -0.000330 0.000005 29 H -0.027595 -0.006323 0.001323 -0.000022 0.000013 0.000000 30 H -0.030407 0.005000 -0.006372 0.000001 0.000006 0.000000 31 H 0.561968 -0.003590 0.006066 -0.000019 0.000036 0.000000 32 H -0.003590 0.608879 -0.047252 0.007094 -0.001380 -0.000009 33 H 0.006066 -0.047252 0.690993 -0.001936 0.015011 0.000008 34 H -0.000019 0.007094 -0.001936 0.593613 -0.043272 0.005458 35 H 0.000036 -0.001380 0.015011 -0.043272 0.677013 -0.006351 36 H 0.000000 -0.000009 0.000008 0.005458 -0.006351 0.594704 37 H 0.000006 -0.000037 0.000054 -0.005370 0.006401 -0.039661 37 1 C 0.359473 2 O -0.034094 3 C -0.003126 4 C 0.000038 5 C -0.000031 6 C 0.000000 7 C 0.000000 8 C 0.000002 9 C 0.000104 10 H 0.000037 11 H 0.000000 12 N 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H -0.000003 17 O 0.007182 18 C -0.044515 19 N 0.008690 20 C -0.000108 21 C -0.000210 22 H 0.000003 23 H 0.000016 24 H 0.000328 25 H 0.000116 26 H -0.000340 27 C 0.000080 28 C -0.000014 29 H 0.000000 30 H 0.000000 31 H 0.000006 32 H -0.000037 33 H 0.000054 34 H -0.005370 35 H 0.006401 36 H -0.039661 37 H 0.585619 Mulliken charges: 1 1 C -0.020501 2 O -0.518139 3 C 0.570097 4 C 0.092411 5 C -0.159550 6 C -0.184239 7 C 0.370571 8 C -0.185434 9 C -0.170551 10 H 0.152733 11 H 0.116298 12 N -0.796418 13 H 0.321897 14 H 0.322022 15 H 0.120089 16 H 0.162299 17 O -0.505200 18 C -0.139791 19 N -0.377700 20 C -0.126300 21 C -0.437215 22 H 0.145302 23 H 0.133254 24 H 0.153921 25 H 0.114957 26 H 0.141894 27 C -0.101448 28 C -0.455140 29 H 0.141234 30 H 0.147611 31 H 0.157430 32 H 0.136198 33 H 0.107457 34 H 0.145592 35 H 0.116736 36 H 0.148264 37 H 0.159360 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.287123 2 O -0.518139 3 C 0.570097 4 C 0.092411 5 C 0.002749 6 C -0.064150 7 C 0.370571 8 C -0.069136 9 C -0.017818 12 N -0.152499 17 O -0.505200 18 C 0.122536 19 N -0.377700 20 C 0.130551 21 C -0.004738 27 C 0.142207 28 C -0.008865 Electronic spatial extent (au): = 7998.9574 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3063 Y= -2.9188 Z= -0.3142 Tot= 3.7332 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.5085 YY= -101.2371 ZZ= -104.2872 XY= -4.9422 XZ= -9.7789 YZ= 2.1855 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.8357 YY= -8.8928 ZZ= -11.9429 XY= -4.9422 XZ= -9.7789 YZ= 2.1855 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 183.9708 YYY= -19.7325 ZZZ= -3.0189 XYY= 22.8628 XXY= -34.2548 XXZ= -53.8892 XZZ= -6.8827 YZZ= 3.3292 YYZ= 0.2103 XYZ= -1.5864 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8230.2994 YYYY= -925.2034 ZZZZ= -224.2853 XXXY= -147.2805 XXXZ= -432.7088 YYYX= -59.0520 YYYZ= 5.9934 ZZZX= -3.3400 ZZZY= -0.3614 XXYY= -1586.0303 XXZZ= -1705.7339 YYZZ= -192.3353 XXYZ= 39.3119 YYXZ= -0.5770 ZZXY= 1.4422 N-N= 1.165457953618D+03 E-N=-4.115832167925D+03 KE= 7.609421281722D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013418250 -0.001405994 -0.018783941 2 8 -0.012413731 -0.000285164 0.032452468 3 6 0.010119567 0.001230005 -0.104814315 4 6 -0.029608092 -0.000115783 0.015420045 5 6 0.066526363 0.001471856 -0.015123866 6 6 0.068313583 0.001360373 0.015008399 7 6 0.001091658 -0.005903059 0.054307355 8 6 -0.068035086 0.000444188 0.025926639 9 6 -0.064844391 0.000705692 -0.002821634 10 1 0.013319595 -0.000214819 -0.000031044 11 1 0.007826033 0.000000552 -0.004063475 12 7 0.001318455 -0.004534193 0.019506448 13 1 0.005580034 0.003068455 -0.001185233 14 1 -0.005544194 0.002799852 -0.000582539 15 1 -0.008362899 -0.000093767 -0.004030039 16 1 -0.014722372 -0.000312247 0.000626578 17 8 0.018585505 0.000655670 -0.024463548 18 6 -0.004895389 -0.001992157 0.013265640 19 7 0.004080668 -0.004932996 0.004952316 20 6 0.009793425 0.011427384 -0.004596660 21 6 0.004560220 -0.002183830 -0.015194954 22 1 0.007225977 0.001642368 0.009110457 23 1 -0.005859844 -0.006467690 0.006589588 24 1 -0.008394627 0.009490719 -0.000059443 25 1 0.004116039 -0.003261648 -0.001127247 26 1 -0.010439902 -0.007400492 0.000212346 27 6 -0.010465597 -0.010474126 0.005604121 28 6 -0.002911419 -0.001073561 -0.011957946 29 1 0.009698762 0.006088772 0.003891366 30 1 0.003393308 -0.010328881 0.005655124 31 1 -0.007862740 0.009265742 0.003660367 32 1 0.005587834 0.011730065 -0.002884892 33 1 0.001259023 -0.004160247 -0.001341199 34 1 0.003339336 0.008731709 -0.008737340 35 1 0.003260110 -0.004859724 0.002727501 36 1 -0.002964947 -0.013883634 0.001383266 37 1 -0.005088517 0.013770610 0.001499292 ------------------------------------------------------------------- Cartesian Forces: Max 0.104814315 RMS 0.019231394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100954848 RMS 0.015207096 Search for a local minimum. Step number 1 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00259 0.00310 0.00806 0.00826 Eigenvalues --- 0.00860 0.01462 0.01979 0.02021 0.02379 Eigenvalues --- 0.02555 0.02564 0.02688 0.02737 0.02818 Eigenvalues --- 0.02825 0.02832 0.02836 0.02837 0.02839 Eigenvalues --- 0.02842 0.03770 0.03873 0.03925 0.04614 Eigenvalues --- 0.05128 0.05205 0.05289 0.05461 0.05471 Eigenvalues --- 0.05477 0.05506 0.05562 0.05646 0.09547 Eigenvalues --- 0.09568 0.09898 0.11358 0.13006 0.13047 Eigenvalues --- 0.13230 0.13671 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16939 Eigenvalues --- 0.17696 0.21917 0.21994 0.22000 0.22030 Eigenvalues --- 0.22049 0.22975 0.24000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.28239 0.28665 Eigenvalues --- 0.29018 0.31771 0.31833 0.31877 0.31901 Eigenvalues --- 0.31918 0.31934 0.31979 0.32061 0.32079 Eigenvalues --- 0.32113 0.32136 0.32231 0.32345 0.32511 Eigenvalues --- 0.33219 0.33256 0.33289 0.33297 0.36109 Eigenvalues --- 0.36291 0.36602 0.42859 0.44390 0.44420 Eigenvalues --- 0.49421 0.49836 0.50013 0.50267 0.52003 Eigenvalues --- 0.56125 0.56264 0.56434 0.56569 0.98498 RFO step: Lambda=-7.63545902D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.779 Iteration 1 RMS(Cart)= 0.08160251 RMS(Int)= 0.00093518 Iteration 2 RMS(Cart)= 0.00356756 RMS(Int)= 0.00002890 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00002888 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67844 0.00612 0.00000 0.00945 0.00945 2.68789 R2 2.91620 -0.00837 0.00000 -0.01817 -0.01817 2.89803 R3 2.10994 -0.01341 0.00000 -0.02642 -0.02642 2.08353 R4 2.11264 -0.01404 0.00000 -0.02776 -0.02776 2.08488 R5 2.59853 -0.01096 0.00000 -0.01481 -0.01481 2.58372 R6 2.57896 0.10095 0.00000 0.13190 0.13190 2.71086 R7 2.29246 0.02895 0.00000 0.02125 0.02125 2.31371 R8 2.54272 0.06509 0.00000 0.07944 0.07945 2.62217 R9 2.54108 0.07112 0.00000 0.08674 0.08676 2.62784 R10 2.53801 0.05146 0.00000 0.06231 0.06230 2.60032 R11 2.08548 -0.01298 0.00000 -0.02472 -0.02472 2.06076 R12 2.53928 0.07030 0.00000 0.08567 0.08566 2.62494 R13 2.08669 -0.00928 0.00000 -0.01770 -0.01770 2.06899 R14 2.53895 0.06780 0.00000 0.08276 0.08276 2.62170 R15 2.60455 0.01776 0.00000 0.02426 0.02426 2.62880 R16 2.53732 0.05340 0.00000 0.06495 0.06496 2.60227 R17 2.08604 -0.00878 0.00000 -0.01673 -0.01673 2.06931 R18 2.08534 -0.01212 0.00000 -0.02307 -0.02307 2.06227 R19 1.92691 -0.00620 0.00000 -0.00929 -0.00929 1.91761 R20 1.92655 -0.00598 0.00000 -0.00895 -0.00895 1.91760 R21 2.77212 -0.00263 0.00000 -0.00469 -0.00469 2.76743 R22 2.10965 -0.01249 0.00000 -0.02460 -0.02460 2.08505 R23 2.11026 -0.00516 0.00000 -0.01017 -0.01017 2.10009 R24 2.76451 0.00571 0.00000 0.01006 0.01006 2.77457 R25 2.76929 0.00045 0.00000 0.00080 0.00080 2.77009 R26 2.90707 -0.00217 0.00000 -0.00465 -0.00465 2.90242 R27 2.10882 -0.00498 0.00000 -0.00980 -0.00980 2.09902 R28 2.10217 -0.01130 0.00000 -0.02202 -0.02202 2.08015 R29 2.09920 -0.01154 0.00000 -0.02239 -0.02239 2.07680 R30 2.10699 -0.01066 0.00000 -0.02092 -0.02092 2.08607 R31 2.10638 -0.01250 0.00000 -0.02451 -0.02451 2.08187 R32 2.89966 -0.00282 0.00000 -0.00599 -0.00599 2.89367 R33 2.11151 -0.01205 0.00000 -0.02379 -0.02379 2.08772 R34 2.11070 -0.00418 0.00000 -0.00824 -0.00824 2.10246 R35 2.10733 -0.01158 0.00000 -0.02273 -0.02273 2.08461 R36 2.10423 -0.01177 0.00000 -0.02301 -0.02301 2.08122 R37 2.10595 -0.01261 0.00000 -0.02470 -0.02470 2.08125 A1 1.89546 -0.01190 0.00000 -0.02987 -0.02978 1.86568 A2 1.88493 0.00436 0.00000 0.01198 0.01202 1.89695 A3 1.90299 0.00515 0.00000 0.01646 0.01650 1.91949 A4 1.95632 0.00375 0.00000 0.00979 0.00983 1.96615 A5 1.90650 0.00304 0.00000 0.00787 0.00795 1.91445 A6 1.91679 -0.00438 0.00000 -0.01601 -0.01608 1.90071 A7 2.05929 -0.01212 0.00000 -0.02893 -0.02893 2.03036 A8 2.12497 -0.04136 0.00000 -0.09874 -0.09875 2.02623 A9 2.07408 0.00886 0.00000 0.02116 0.02116 2.09524 A10 2.08412 0.03250 0.00000 0.07759 0.07759 2.16171 A11 2.10909 -0.00260 0.00000 -0.00562 -0.00564 2.10345 A12 2.08952 0.01078 0.00000 0.02632 0.02630 2.11583 A13 2.08457 -0.00819 0.00000 -0.02070 -0.02067 2.06391 A14 2.09318 0.00524 0.00000 0.01237 0.01237 2.10555 A15 2.13347 -0.00989 0.00000 -0.03015 -0.03015 2.10332 A16 2.05653 0.00465 0.00000 0.01778 0.01778 2.07431 A17 2.11400 0.00070 0.00000 0.00126 0.00123 2.11523 A18 2.08369 -0.00021 0.00000 -0.00018 -0.00017 2.08351 A19 2.08550 -0.00048 0.00000 -0.00108 -0.00106 2.08444 A20 2.06666 -0.00196 0.00000 -0.00428 -0.00433 2.06233 A21 2.10972 0.00039 0.00000 0.00075 0.00074 2.11046 A22 2.10679 0.00158 0.00000 0.00360 0.00359 2.11038 A23 2.11352 -0.00248 0.00000 -0.00597 -0.00596 2.10756 A24 2.08681 0.00038 0.00000 0.00014 0.00013 2.08694 A25 2.08285 0.00210 0.00000 0.00583 0.00583 2.08868 A26 2.09443 0.00670 0.00000 0.01734 0.01737 2.11179 A27 2.13172 -0.00911 0.00000 -0.02765 -0.02766 2.10406 A28 2.05704 0.00241 0.00000 0.01031 0.01030 2.06734 A29 2.00103 0.00231 0.00000 0.00893 0.00888 2.00990 A30 2.00153 0.00212 0.00000 0.00833 0.00828 2.00981 A31 1.95255 -0.00178 0.00000 -0.00392 -0.00399 1.94856 A32 1.99068 -0.00626 0.00000 -0.01632 -0.01631 1.97436 A33 1.84822 0.00355 0.00000 0.00945 0.00938 1.85760 A34 1.92204 0.00004 0.00000 -0.00073 -0.00068 1.92136 A35 1.90206 -0.00079 0.00000 -0.00692 -0.00690 1.89515 A36 1.92723 0.00511 0.00000 0.01875 0.01877 1.94600 A37 1.86796 -0.00154 0.00000 -0.00431 -0.00430 1.86365 A38 1.95323 0.00016 0.00000 0.00027 0.00029 1.95352 A39 1.90642 -0.00294 0.00000 -0.00914 -0.00914 1.89729 A40 1.97548 0.00282 0.00000 0.00877 0.00877 1.98425 A41 1.98732 0.00494 0.00000 0.01344 0.01345 2.00077 A42 1.93519 0.00010 0.00000 0.00200 0.00199 1.93718 A43 1.92236 -0.00573 0.00000 -0.02233 -0.02239 1.89997 A44 1.94365 -0.00321 0.00000 -0.00833 -0.00834 1.93531 A45 1.82811 0.00287 0.00000 0.01315 0.01324 1.84135 A46 1.83826 0.00070 0.00000 0.00101 0.00099 1.83925 A47 1.98608 0.00011 0.00000 0.00079 0.00079 1.98688 A48 1.93440 -0.00259 0.00000 -0.00790 -0.00792 1.92648 A49 1.93483 -0.00258 0.00000 -0.00958 -0.00961 1.92522 A50 1.84628 0.00231 0.00000 0.00960 0.00961 1.85589 A51 1.88309 0.00090 0.00000 0.00187 0.00186 1.88495 A52 1.87360 0.00227 0.00000 0.00662 0.00657 1.88018 A53 2.02909 -0.00031 0.00000 -0.00026 -0.00025 2.02884 A54 1.89202 -0.00391 0.00000 -0.01628 -0.01627 1.87574 A55 1.92359 0.00161 0.00000 0.00543 0.00543 1.92902 A56 1.84780 0.00450 0.00000 0.01747 0.01747 1.86528 A57 1.90040 -0.00106 0.00000 -0.00256 -0.00256 1.89784 A58 1.86262 -0.00083 0.00000 -0.00397 -0.00398 1.85864 A59 1.93281 -0.00511 0.00000 -0.01630 -0.01629 1.91652 A60 1.95130 0.00320 0.00000 0.01080 0.01082 1.96213 A61 1.94388 -0.00014 0.00000 -0.00129 -0.00130 1.94258 A62 1.84838 0.00179 0.00000 0.00749 0.00755 1.85592 A63 1.86790 0.00249 0.00000 0.00770 0.00767 1.87557 A64 1.91541 -0.00220 0.00000 -0.00823 -0.00823 1.90718 D1 3.07605 0.00016 0.00000 0.00261 0.00257 3.07863 D2 -1.08181 0.00027 0.00000 0.00395 0.00388 -1.07794 D3 1.00026 0.00045 0.00000 0.00099 0.00109 1.00135 D4 -2.89387 0.00083 0.00000 0.00357 0.00359 -2.89028 D5 -0.80240 -0.00140 0.00000 -0.00814 -0.00816 -0.81056 D6 1.21133 -0.00127 0.00000 -0.00845 -0.00846 1.20287 D7 1.30821 0.00091 0.00000 0.00222 0.00226 1.31047 D8 -2.88351 -0.00133 0.00000 -0.00949 -0.00949 -2.89300 D9 -0.86978 -0.00120 0.00000 -0.00980 -0.00979 -0.87957 D10 -0.82028 0.00185 0.00000 0.01053 0.01054 -0.80974 D11 1.27118 -0.00039 0.00000 -0.00118 -0.00121 1.26998 D12 -2.99827 -0.00026 0.00000 -0.00149 -0.00151 -2.99978 D13 -3.12436 -0.00034 0.00000 -0.00261 -0.00259 -3.12695 D14 0.01326 0.00002 0.00000 0.00005 0.00002 0.01328 D15 3.13819 0.00015 0.00000 0.00125 0.00126 3.13945 D16 -0.00300 0.00011 0.00000 0.00092 0.00093 -0.00207 D17 0.00059 -0.00016 0.00000 -0.00130 -0.00132 -0.00072 D18 -3.14059 -0.00020 0.00000 -0.00163 -0.00165 3.14094 D19 3.14118 0.00013 0.00000 0.00101 0.00101 -3.14100 D20 -0.00059 0.00001 0.00000 0.00007 0.00007 -0.00052 D21 -0.00082 0.00018 0.00000 0.00135 0.00134 0.00052 D22 3.14059 0.00005 0.00000 0.00041 0.00041 3.14100 D23 3.14140 -0.00013 0.00000 -0.00092 -0.00091 3.14050 D24 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D25 0.00021 -0.00016 0.00000 -0.00124 -0.00124 -0.00102 D26 3.14099 -0.00003 0.00000 -0.00032 -0.00033 3.14066 D27 -0.00168 0.00007 0.00000 0.00059 0.00058 -0.00110 D28 3.14103 0.00019 0.00000 0.00141 0.00140 -3.14076 D29 3.14008 0.00019 0.00000 0.00150 0.00150 3.14159 D30 -0.00039 0.00031 0.00000 0.00232 0.00232 0.00193 D31 0.00469 -0.00033 0.00000 -0.00259 -0.00259 0.00210 D32 3.14019 0.00127 0.00000 0.00961 0.00959 -3.13341 D33 -3.13802 -0.00044 0.00000 -0.00341 -0.00340 -3.14143 D34 -0.00253 0.00116 0.00000 0.00879 0.00877 0.00625 D35 -0.00531 0.00035 0.00000 0.00273 0.00272 -0.00259 D36 3.13811 0.00045 0.00000 0.00343 0.00342 3.14153 D37 -3.14081 -0.00124 0.00000 -0.00944 -0.00945 3.13292 D38 0.00260 -0.00115 0.00000 -0.00875 -0.00875 -0.00615 D39 -2.71116 -0.00176 0.00000 -0.01233 -0.01237 -2.72353 D40 -0.41691 0.00008 0.00000 -0.00063 -0.00062 -0.41753 D41 0.42420 -0.00014 0.00000 0.00013 0.00012 0.42431 D42 2.71845 0.00170 0.00000 0.01183 0.01187 2.73032 D43 0.00291 -0.00010 0.00000 -0.00082 -0.00081 0.00210 D44 -3.13790 -0.00022 0.00000 -0.00168 -0.00168 -3.13958 D45 -3.14050 -0.00020 0.00000 -0.00152 -0.00152 3.14117 D46 0.00188 -0.00032 0.00000 -0.00238 -0.00239 -0.00052 D47 -1.19763 0.00032 0.00000 -0.00536 -0.00528 -1.20291 D48 2.88398 -0.00124 0.00000 -0.01007 -0.01000 2.87398 D49 3.02466 0.00032 0.00000 -0.00227 -0.00231 3.02234 D50 0.82308 -0.00124 0.00000 -0.00698 -0.00703 0.81605 D51 0.97759 -0.00030 0.00000 -0.00376 -0.00378 0.97381 D52 -1.22398 -0.00186 0.00000 -0.00847 -0.00850 -1.23248 D53 2.57285 0.00072 0.00000 -0.00496 -0.00503 2.56782 D54 -1.50218 0.00042 0.00000 -0.00381 -0.00382 -1.50600 D55 0.52554 -0.00214 0.00000 -0.01490 -0.01483 0.51071 D56 -1.54697 -0.00090 0.00000 -0.01016 -0.01023 -1.55720 D57 0.66118 -0.00120 0.00000 -0.00902 -0.00902 0.65216 D58 2.68890 -0.00376 0.00000 -0.02010 -0.02002 2.66888 D59 -3.08591 -0.00014 0.00000 0.00469 0.00469 -3.08122 D60 -1.00814 0.00254 0.00000 0.01491 0.01489 -0.99324 D61 1.02454 0.00018 0.00000 0.00376 0.00376 1.02829 D62 1.00852 -0.00013 0.00000 0.00498 0.00499 1.01352 D63 3.08630 0.00254 0.00000 0.01520 0.01520 3.10150 D64 -1.16422 0.00018 0.00000 0.00405 0.00406 -1.16015 D65 1.34411 0.00033 0.00000 -0.00095 -0.00098 1.34313 D66 -2.86093 0.00153 0.00000 0.00629 0.00624 -2.85469 D67 -0.78215 0.00102 0.00000 0.00326 0.00323 -0.77891 D68 -0.85961 -0.00112 0.00000 -0.00759 -0.00759 -0.86720 D69 1.21853 0.00008 0.00000 -0.00035 -0.00037 1.21817 D70 -2.98587 -0.00044 0.00000 -0.00338 -0.00337 -2.98924 D71 -2.83797 -0.00202 0.00000 -0.01207 -0.01202 -2.84999 D72 -0.75982 -0.00082 0.00000 -0.00482 -0.00480 -0.76462 D73 1.31896 -0.00134 0.00000 -0.00786 -0.00780 1.31116 D74 2.89366 -0.00104 0.00000 -0.00331 -0.00328 2.89038 D75 -1.33275 -0.00008 0.00000 0.00235 0.00234 -1.33041 D76 0.81719 -0.00071 0.00000 -0.00143 -0.00144 0.81575 D77 0.79202 0.00083 0.00000 0.00471 0.00473 0.79675 D78 2.84879 0.00178 0.00000 0.01037 0.01035 2.85915 D79 -1.28446 0.00115 0.00000 0.00659 0.00658 -1.27788 D80 -1.20494 0.00001 0.00000 0.00168 0.00170 -1.20325 D81 0.85183 0.00097 0.00000 0.00733 0.00732 0.85915 D82 3.00177 0.00034 0.00000 0.00356 0.00355 3.00531 Item Value Threshold Converged? Maximum Force 0.100955 0.000450 NO RMS Force 0.015207 0.000300 NO Maximum Displacement 0.297735 0.001800 NO RMS Displacement 0.082821 0.001200 NO Predicted change in Energy=-3.988155D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074346 0.003854 -0.073061 2 8 0 0.097401 -0.000923 1.349113 3 6 0 1.332458 -0.002203 1.935616 4 6 0 1.349859 -0.025889 3.369839 5 6 0 2.553662 -0.031669 4.059937 6 6 0 2.573248 -0.055082 5.435626 7 6 0 1.395388 -0.072236 6.171719 8 6 0 0.191856 -0.067711 5.481635 9 6 0 0.169592 -0.043708 4.104959 10 1 0 -0.798193 -0.039026 3.600663 11 1 0 -0.750687 -0.081013 6.038886 12 7 0 1.421762 -0.086111 7.562502 13 1 0 0.593802 -0.470348 8.005872 14 1 0 2.272441 -0.455771 7.974095 15 1 0 3.534859 -0.058428 5.959093 16 1 0 3.501235 -0.018761 3.520363 17 8 0 2.340844 0.014776 1.241397 18 6 0 -1.397100 -0.087886 -0.495278 19 7 0 -1.569558 -0.428244 -1.909158 20 6 0 -1.139100 0.662885 -2.792260 21 6 0 -0.538319 0.205029 -4.129572 22 1 0 -1.287343 -0.122351 -4.864130 23 1 0 0.020351 1.031123 -4.602918 24 1 0 0.165842 -0.626610 -3.967620 25 1 0 -1.962336 1.390294 -2.956359 26 1 0 -0.341615 1.232641 -2.291171 27 6 0 -2.957075 -0.848591 -2.125680 28 6 0 -3.307836 -1.324460 -3.538225 29 1 0 -4.277956 -1.849435 -3.525710 30 1 0 -3.416656 -0.489339 -4.247920 31 1 0 -2.554637 -2.030986 -3.920962 32 1 0 -3.157856 -1.694005 -1.443410 33 1 0 -3.660320 -0.036120 -1.837316 34 1 0 -1.848081 -0.887734 0.116496 35 1 0 -1.928164 0.853048 -0.235188 36 1 0 0.562207 0.925465 -0.431183 37 1 0 0.627704 -0.867785 -0.461965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422369 0.000000 3 C 2.370162 1.367243 0.000000 4 C 3.671700 2.377521 1.434524 0.000000 5 C 4.819745 3.658242 2.450499 1.387591 0.000000 6 C 6.049266 4.778320 3.713816 2.401043 1.376027 7 C 6.383433 4.994736 4.237149 2.802633 2.408914 8 C 5.556399 4.134140 3.725522 2.408818 2.756928 9 C 4.179377 2.757124 2.461713 1.390593 2.384525 10 H 3.776164 2.423431 2.704332 2.160458 3.383181 11 H 6.167964 4.766512 4.602448 3.396931 3.851934 12 N 7.754060 6.353534 5.628220 4.193712 3.681321 13 H 8.109492 6.691727 6.132926 4.718259 4.427628 14 H 8.354616 6.987709 6.128012 4.715414 3.947098 15 H 6.954560 5.750768 4.587166 3.388144 2.137816 16 H 4.965559 4.037417 2.686130 2.156647 1.090506 17 O 2.620102 2.246082 1.224365 2.348184 2.826945 18 C 1.533570 2.375474 3.656101 4.742232 6.030064 19 N 2.502075 3.684791 4.835855 6.045883 7.265557 20 C 3.049724 4.372704 5.376221 6.681376 7.814825 21 C 4.107446 5.519288 6.350532 7.736905 8.756965 22 H 4.982416 6.366840 7.287959 8.646525 9.715993 23 H 4.645191 6.041335 6.748467 8.151670 9.088028 24 H 3.946321 5.353861 6.049717 7.456613 8.396268 25 H 3.792584 4.971427 6.060208 7.279903 8.464314 26 H 2.569621 3.868603 4.710954 6.040862 7.093496 27 C 3.758912 4.703461 5.967461 7.030451 8.324508 28 C 5.021049 6.101923 7.296823 8.432186 9.683002 29 H 5.856449 6.806221 8.044569 9.085495 10.369056 30 H 5.464411 6.626758 7.812010 8.998039 10.240833 31 H 5.085122 6.239242 7.316076 8.510069 9.684355 32 H 3.899706 4.611009 5.868809 6.802166 8.103803 33 H 4.130608 4.926970 6.258115 7.226096 8.566866 34 H 2.127578 2.467930 3.769509 4.642612 5.971509 35 H 2.181160 2.709647 4.009426 4.951180 6.270373 36 H 1.102554 2.060022 2.656236 3.996653 5.005213 37 H 1.103270 2.076698 2.644675 3.989112 4.985579 6 7 8 9 10 6 C 0.000000 7 C 1.389057 0.000000 8 C 2.381870 1.387346 0.000000 9 C 2.747428 2.403099 1.377064 0.000000 10 H 3.838484 3.379826 2.125811 1.091304 0.000000 11 H 3.378333 2.150200 1.095031 2.142049 2.439046 12 N 2.418777 1.391102 2.417233 3.677543 4.541649 13 H 3.270599 2.040870 2.587557 3.947036 4.639995 14 H 2.587443 2.040804 3.269830 4.422893 5.359979 15 H 1.094863 2.150055 3.376940 3.842271 4.933346 16 H 2.128547 3.386317 3.847204 3.382635 4.300226 17 O 4.201244 5.020909 4.754426 3.594126 3.927160 18 C 7.137252 7.228215 6.184551 4.859904 4.139785 19 N 8.440850 8.615000 7.606338 6.272330 5.577153 20 C 9.055115 9.344354 8.412047 7.055748 6.440370 21 C 10.061934 10.484879 9.642761 8.268646 7.738452 22 H 10.999712 11.357356 10.451118 9.086992 8.479325 23 H 10.414869 10.917918 10.145691 8.775230 8.313482 24 H 9.723337 10.228652 9.465805 8.093598 7.652028 25 H 9.648110 9.835400 8.829838 7.514232 6.811220 26 H 8.358113 8.737299 7.898862 6.542239 6.044776 27 C 9.401461 9.401781 8.270234 7.017460 6.173101 28 C 10.804095 10.861464 9.756286 8.494180 7.675570 29 H 11.422094 11.374770 10.212052 9.014901 8.134588 30 H 11.394674 11.484713 10.385729 9.101119 8.286097 31 H 10.851043 11.013701 9.990320 8.705522 7.976706 32 H 9.102348 9.019554 7.862674 6.676810 5.809444 33 H 9.578800 9.471332 8.270870 7.069578 6.145194 34 H 6.966679 6.917432 5.798146 4.548762 3.736576 35 H 7.296954 7.276716 6.166388 4.903226 4.097119 36 H 6.278949 6.729629 6.007076 4.655108 4.363108 37 H 6.263163 6.725176 6.013024 4.663235 4.384629 11 12 13 14 15 11 H 0.000000 12 N 2.653482 0.000000 13 H 2.414181 1.014757 0.000000 14 H 3.608987 1.014748 1.679004 0.000000 15 H 4.286348 2.652710 3.606772 2.410771 0.000000 16 H 4.942234 4.546167 5.364410 4.640759 2.439284 17 O 5.708120 6.388369 7.003258 6.749468 4.866999 18 C 6.566064 8.536616 8.739538 9.237487 8.123053 19 N 7.997657 9.938682 10.148386 10.603793 9.386224 20 C 8.870929 10.692993 10.994854 11.349203 9.947480 21 C 10.174696 11.858805 12.206836 12.443303 10.883076 22 H 10.916294 12.718559 13.011409 13.326788 11.849045 23 H 10.727503 12.296731 12.710816 12.863282 11.184586 24 H 10.063194 11.610908 11.982157 12.127305 10.498225 25 H 9.194958 11.148018 11.409046 11.866597 10.573704 26 H 8.442919 10.096706 10.478754 10.726590 9.206561 27 C 8.492199 10.659101 10.742445 11.380140 10.398707 28 C 9.990306 12.129663 12.215501 12.822934 11.773884 29 H 10.346518 12.591447 12.594177 13.307724 12.418102 30 H 10.634496 12.769454 12.893392 13.481269 12.356875 31 H 10.308016 12.307080 12.433729 12.933459 11.772358 32 H 8.023774 10.230575 10.240176 10.941241 10.112595 33 H 8.396579 10.685815 10.731937 11.473341 10.609198 34 H 6.076988 8.171749 8.269176 8.882971 7.987474 35 H 6.451583 8.538617 8.719332 9.313991 8.309303 36 H 6.678209 8.103155 8.551794 8.688004 7.116202 37 H 6.691788 8.101457 8.477226 8.604767 7.094828 16 17 18 19 20 16 H 0.000000 17 O 2.557600 0.000000 18 C 6.334339 4.122961 0.000000 19 N 7.440452 5.041181 1.464460 0.000000 20 C 7.864258 5.366604 2.430297 1.468239 0.000000 21 C 8.653877 6.096973 3.745850 2.528779 1.535895 22 H 9.656135 7.103521 4.370366 2.984137 2.220635 23 H 8.899804 6.369746 4.487098 3.451652 2.181378 24 H 8.219746 5.681186 3.845799 2.699672 2.178794 25 H 8.589759 6.166892 2.925991 2.134943 1.110751 26 H 7.078661 4.599763 2.466388 2.100551 1.100769 27 C 8.618363 6.336446 2.381260 1.465870 2.456404 28 C 9.894037 7.519702 3.799941 2.545323 3.034703 29 H 10.654310 8.367144 4.537169 3.459543 4.086822 30 H 10.412727 7.970919 4.280431 2.980824 2.938338 31 H 9.802854 7.402758 4.104977 2.754363 3.245713 32 H 8.472838 6.353253 2.564923 2.083689 3.383741 33 H 8.943875 6.745001 2.631712 2.128429 2.785153 34 H 6.399736 4.430240 1.103362 2.095705 3.371636 35 H 6.659023 4.594282 1.111319 2.138337 2.682797 36 H 5.014396 2.605845 2.206778 2.925980 2.921998 37 H 4.983670 2.572004 2.170065 2.667494 3.300730 21 22 23 24 25 21 C 0.000000 22 H 1.098996 0.000000 23 H 1.103902 1.763179 0.000000 24 H 1.101678 1.780381 1.781250 0.000000 25 H 2.192967 2.526520 2.602154 3.101563 0.000000 26 H 2.115276 3.057863 2.348574 2.554371 1.758995 27 C 3.313017 3.288547 4.305241 3.632442 2.586917 28 C 3.218579 2.699163 4.214163 3.569007 3.085259 29 H 4.309333 3.703775 5.285209 4.630111 4.022698 30 H 2.963271 2.246857 3.775029 3.596068 2.704847 31 H 3.018082 2.477597 4.058588 3.061936 3.603670 32 H 4.205207 4.203599 5.244980 4.307892 3.637469 33 H 3.880655 3.847085 4.725981 4.418868 2.483961 34 H 4.575882 5.070195 5.426409 4.561149 3.826865 35 H 4.185430 4.773800 4.785968 4.528278 2.773909 36 H 3.925336 4.916277 4.208105 3.882323 3.600818 37 H 3.995232 4.858203 4.595892 3.544165 4.246083 26 27 28 29 30 26 H 0.000000 27 C 3.346572 0.000000 28 C 4.110033 1.531264 0.000000 29 H 5.149568 2.169447 1.103126 0.000000 30 H 4.031123 2.200951 1.101334 1.764451 0.000000 31 H 4.266725 2.187019 1.101352 1.777361 1.796289 32 H 4.149116 1.104776 2.132442 2.369548 3.063246 33 H 3.581835 1.112573 2.162673 2.553480 2.464912 34 H 3.544332 2.501749 3.959621 4.482724 4.654812 35 H 2.624556 2.743755 4.189879 4.863380 4.485491 36 H 2.090648 4.289981 5.449138 6.379917 5.692144 37 H 2.949130 3.952082 5.016014 5.866486 5.552794 31 32 33 34 35 31 H 0.000000 32 H 2.572099 0.000000 33 H 3.089273 1.776574 0.000000 34 H 4.255268 2.190636 2.797648 0.000000 35 H 4.721763 3.075617 2.521468 1.777756 0.000000 36 H 5.534787 4.661018 4.553195 3.065474 2.499120 37 H 4.842002 3.997040 4.579346 2.542543 3.089523 36 37 36 H 0.000000 37 H 1.794710 0.000000 Stoichiometry C13H20N2O2 Framework group C1[X(C13H20N2O2)] Deg. of freedom 105 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 -1.247769 0.566101 0.054612 2 8 0 0.078819 0.058090 0.126871 3 6 0 1.084666 0.952644 -0.112711 4 6 0 2.419741 0.430799 -0.056923 5 6 0 3.509769 1.257745 -0.288028 6 6 0 4.791419 0.759650 -0.235830 7 6 0 5.032242 -0.578296 0.049449 8 6 0 3.942291 -1.405288 0.279273 9 6 0 2.658742 -0.909105 0.228183 10 1 0 1.829232 -1.592650 0.416923 11 1 0 4.105558 -2.464045 0.506139 12 7 0 6.330707 -1.073725 0.110308 13 1 0 6.420251 -2.070778 -0.055825 14 1 0 7.019576 -0.543679 -0.413357 15 1 0 5.636426 1.430823 -0.420804 16 1 0 3.364757 2.314387 -0.515368 17 8 0 0.819211 2.122361 -0.358402 18 6 0 -2.192612 -0.623340 0.265180 19 7 0 -3.577733 -0.330914 -0.109743 20 6 0 -4.202531 0.630878 0.806941 21 6 0 -5.230758 1.564849 0.151637 22 1 0 -6.201701 1.088806 -0.044437 23 1 0 -5.435701 2.430239 0.805623 24 1 0 -4.841890 1.951231 -0.803970 25 1 0 -4.641071 0.114501 1.687171 26 1 0 -3.422603 1.291930 1.214880 27 6 0 -4.310320 -1.595283 -0.225780 28 6 0 -5.764989 -1.494556 -0.693285 29 1 0 -6.132183 -2.491569 -0.989970 30 1 0 -6.438569 -1.140664 0.102949 31 1 0 -5.858861 -0.833645 -1.569275 32 1 0 -3.778355 -2.220192 -0.965395 33 1 0 -4.282056 -2.152259 0.736923 34 1 0 -1.818278 -1.437168 -0.378999 35 1 0 -2.122269 -0.985727 1.313397 36 1 0 -1.369576 1.346525 0.823850 37 1 0 -1.427086 1.012012 -0.938471 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4031107 0.1425536 0.1318753 Standard basis: 6-31G(d) (6D, 7F) There are 295 symmetry adapted cartesian basis functions of A symmetry. There are 295 symmetry adapted basis functions of A symmetry. 295 basis functions, 556 primitive gaussians, 295 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1156.0292404955 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 295 RedAO= T EigKep= 3.66D-04 NBF= 295 NBsUse= 295 1.00D-06 EigRej= -1.00D+00 NBFU= 295 Initial guess from the checkpoint file: "/scratch/webmo-13362/379051/Gau-18341.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000663 0.000390 -0.002035 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=966372062. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.378472790 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0093 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 0.002498053 -0.001081583 -0.011557208 2 8 -0.002443101 -0.000181617 0.019380421 3 6 0.012637894 0.000920270 -0.043995408 4 6 -0.013618843 -0.000077580 0.010159742 5 6 0.018040354 0.000812373 -0.002458511 6 6 0.020768322 0.000917112 0.004776371 7 6 0.000693181 -0.004462782 0.016025602 8 6 -0.020493672 0.000729100 0.004727795 9 6 -0.017436368 0.000613689 -0.000149763 10 1 0.005433995 -0.000167360 -0.000303552 11 1 0.003904947 -0.000040088 -0.002116569 12 7 0.000253877 -0.001273931 0.002238870 13 1 0.001549236 0.001478527 -0.000646349 14 1 -0.001570207 0.001396064 -0.000602811 15 1 -0.003907889 -0.000102251 -0.001854266 16 1 -0.005128263 -0.000149809 -0.001449021 17 8 -0.000863545 0.000015905 0.003767473 18 6 -0.000417079 -0.000273586 0.005142136 19 7 0.001400966 -0.002623324 0.000943950 20 6 0.004021373 0.006840802 -0.002838351 21 6 0.001832106 -0.000864615 -0.006941484 22 1 0.001892679 -0.000285048 0.003997203 23 1 -0.002385871 -0.002246401 0.003182412 24 1 -0.002971877 0.003436016 0.000316651 25 1 0.001577987 -0.001558940 -0.000843360 26 1 -0.004711846 -0.003073208 0.001114708 27 6 -0.005753030 -0.004925095 0.001868798 28 6 -0.001835887 -0.000488071 -0.004923930 29 1 0.003547164 0.002510086 0.001641603 30 1 0.002639923 -0.003681555 0.001967558 31 1 -0.002510057 0.003439916 0.001350260 32 1 0.002493107 0.005069912 -0.000748302 33 1 0.000235770 -0.001671597 -0.000657958 34 1 0.000950282 0.003266764 -0.003940222 35 1 0.001544138 -0.001941722 0.001520815 36 1 -0.000309475 -0.005905059 0.000768794 37 1 -0.001558344 0.005628687 0.001135904 ------------------------------------------------------------------- Cartesian Forces: Max 0.043995408 RMS 0.006977090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028200403 RMS 0.004231592 Search for a local minimum. Step number 2 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.70D-02 DEPred=-3.99D-02 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 5.0454D-01 9.1690D-01 Trust test= 9.28D-01 RLast= 3.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00259 0.00310 0.00806 0.00826 Eigenvalues --- 0.00860 0.01462 0.01979 0.02021 0.02387 Eigenvalues --- 0.02555 0.02563 0.02687 0.02736 0.02818 Eigenvalues --- 0.02825 0.02833 0.02836 0.02837 0.02839 Eigenvalues --- 0.02842 0.03760 0.03806 0.03990 0.04493 Eigenvalues --- 0.05161 0.05262 0.05320 0.05445 0.05475 Eigenvalues --- 0.05501 0.05543 0.05632 0.05638 0.09415 Eigenvalues --- 0.09709 0.09930 0.11196 0.12925 0.13121 Eigenvalues --- 0.13236 0.13559 0.15926 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16022 0.16854 Eigenvalues --- 0.17801 0.21931 0.21959 0.21968 0.22008 Eigenvalues --- 0.22090 0.22985 0.23938 0.24352 0.25000 Eigenvalues --- 0.25000 0.25000 0.26144 0.28270 0.28663 Eigenvalues --- 0.29019 0.31708 0.31813 0.31875 0.31886 Eigenvalues --- 0.31903 0.31928 0.31977 0.32051 0.32071 Eigenvalues --- 0.32113 0.32139 0.32226 0.32332 0.32516 Eigenvalues --- 0.33164 0.33239 0.33290 0.33323 0.36118 Eigenvalues --- 0.36289 0.36589 0.42646 0.44387 0.44417 Eigenvalues --- 0.49405 0.49943 0.50098 0.50491 0.52339 Eigenvalues --- 0.56089 0.56394 0.56428 0.60684 1.00082 RFO step: Lambda=-5.31656012D-03 EMin= 2.29983558D-03 Quartic linear search produced a step of 0.44629. Iteration 1 RMS(Cart)= 0.09574759 RMS(Int)= 0.00244057 Iteration 2 RMS(Cart)= 0.00610989 RMS(Int)= 0.00007766 Iteration 3 RMS(Cart)= 0.00001428 RMS(Int)= 0.00007717 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68789 0.00745 0.00422 0.01959 0.02381 2.71169 R2 2.89803 -0.00212 -0.00811 -0.00047 -0.00858 2.88945 R3 2.08353 -0.00532 -0.01179 -0.00899 -0.02078 2.06275 R4 2.08488 -0.00563 -0.01239 -0.00970 -0.02210 2.06278 R5 2.58372 -0.00484 -0.00661 -0.00572 -0.01232 2.57139 R6 2.71086 0.02820 0.05886 0.00524 0.06411 2.77497 R7 2.31371 -0.00285 0.00948 -0.01565 -0.00617 2.30755 R8 2.62217 0.01540 0.03546 -0.00470 0.03070 2.65287 R9 2.62784 0.01553 0.03872 -0.00840 0.03028 2.65812 R10 2.60032 0.01116 0.02780 -0.00590 0.02190 2.62221 R11 2.06076 -0.00374 -0.01103 -0.00224 -0.01327 2.04749 R12 2.62494 0.01810 0.03823 -0.00043 0.03784 2.66278 R13 2.06899 -0.00432 -0.00790 -0.00864 -0.01654 2.05246 R14 2.62170 0.01922 0.03693 0.00407 0.04105 2.66276 R15 2.62880 0.00098 0.01083 -0.01048 0.00035 2.62915 R16 2.60227 0.01142 0.02899 -0.00657 0.02242 2.62470 R17 2.06931 -0.00444 -0.00747 -0.00967 -0.01714 2.05217 R18 2.06227 -0.00468 -0.01030 -0.00716 -0.01746 2.04481 R19 1.91761 -0.00211 -0.00415 -0.00167 -0.00581 1.91180 R20 1.91760 -0.00207 -0.00400 -0.00172 -0.00571 1.91188 R21 2.76743 0.00064 -0.00209 0.00510 0.00301 2.77044 R22 2.08505 -0.00494 -0.01098 -0.00829 -0.01927 2.06578 R23 2.10009 -0.00203 -0.00454 -0.00336 -0.00790 2.09219 R24 2.77457 0.00265 0.00449 0.00474 0.00923 2.78380 R25 2.77009 0.00098 0.00036 0.00341 0.00377 2.77387 R26 2.90242 -0.00113 -0.00207 -0.00300 -0.00507 2.89735 R27 2.09902 -0.00207 -0.00437 -0.00373 -0.00810 2.09092 R28 2.08015 -0.00450 -0.00983 -0.00751 -0.01733 2.06282 R29 2.07680 -0.00388 -0.00999 -0.00448 -0.01448 2.06232 R30 2.08607 -0.00426 -0.00934 -0.00720 -0.01654 2.06953 R31 2.08187 -0.00445 -0.01094 -0.00603 -0.01697 2.06490 R32 2.89367 -0.00101 -0.00267 -0.00160 -0.00428 2.88939 R33 2.08772 -0.00479 -0.01062 -0.00816 -0.01877 2.06895 R34 2.10246 -0.00154 -0.00368 -0.00226 -0.00594 2.09651 R35 2.08461 -0.00429 -0.01014 -0.00638 -0.01652 2.06809 R36 2.08122 -0.00432 -0.01027 -0.00624 -0.01651 2.06471 R37 2.08125 -0.00440 -0.01102 -0.00569 -0.01671 2.06454 A1 1.86568 -0.00286 -0.01329 0.00243 -0.01080 1.85488 A2 1.89695 0.00057 0.00536 -0.00526 0.00016 1.89711 A3 1.91949 0.00127 0.00736 0.00491 0.01230 1.93179 A4 1.96615 0.00177 0.00439 0.00812 0.01253 1.97868 A5 1.91445 0.00140 0.00355 0.00854 0.01213 1.92658 A6 1.90071 -0.00211 -0.00718 -0.01826 -0.02547 1.87525 A7 2.03036 -0.00264 -0.01291 0.00135 -0.01157 2.01879 A8 2.02623 -0.01494 -0.04407 -0.02894 -0.07302 1.95321 A9 2.09524 0.01049 0.00944 0.04741 0.05684 2.15209 A10 2.16171 0.00445 0.03463 -0.01846 0.01616 2.17787 A11 2.10345 -0.00667 -0.00252 -0.03338 -0.03587 2.06758 A12 2.11583 0.00603 0.01174 0.02044 0.03220 2.14803 A13 2.06391 0.00064 -0.00922 0.01293 0.00367 2.06757 A14 2.10555 0.00141 0.00552 0.00054 0.00607 2.11162 A15 2.10332 -0.00462 -0.01346 -0.02058 -0.03404 2.06928 A16 2.07431 0.00321 0.00793 0.02004 0.02797 2.10228 A17 2.11523 -0.00194 0.00055 -0.01184 -0.01119 2.10404 A18 2.08351 0.00122 -0.00008 0.00782 0.00769 2.09121 A19 2.08444 0.00072 -0.00047 0.00401 0.00349 2.08793 A20 2.06233 0.00080 -0.00193 0.00954 0.00738 2.06971 A21 2.11046 -0.00072 0.00033 -0.00592 -0.00604 2.10442 A22 2.11038 -0.00008 0.00160 -0.00387 -0.00273 2.10765 A23 2.10756 -0.00106 -0.00266 -0.00145 -0.00401 2.10355 A24 2.08694 0.00036 0.00006 0.00086 0.00087 2.08781 A25 2.08868 0.00070 0.00260 0.00059 0.00313 2.09181 A26 2.11179 0.00015 0.00775 -0.00970 -0.00194 2.10985 A27 2.10406 -0.00294 -0.01235 -0.00920 -0.02155 2.08251 A28 2.06734 0.00279 0.00460 0.01890 0.02349 2.09083 A29 2.00990 0.00057 0.00396 0.00496 0.00875 2.01865 A30 2.00981 0.00050 0.00369 0.00470 0.00822 2.01803 A31 1.94856 0.00002 -0.00178 0.00983 0.00780 1.95636 A32 1.97436 -0.00126 -0.00728 0.00238 -0.00500 1.96936 A33 1.85760 0.00106 0.00419 -0.00300 0.00103 1.85863 A34 1.92136 -0.00035 -0.00030 0.00201 0.00164 1.92299 A35 1.89515 -0.00092 -0.00308 -0.01557 -0.01864 1.87651 A36 1.94600 0.00191 0.00838 0.01639 0.02479 1.97079 A37 1.86365 -0.00046 -0.00192 -0.00398 -0.00578 1.85787 A38 1.95352 0.00052 0.00013 0.00696 0.00712 1.96064 A39 1.89729 0.00076 -0.00408 0.01393 0.00986 1.90715 A40 1.98425 -0.00110 0.00391 -0.01156 -0.00771 1.97653 A41 2.00077 0.00017 0.00600 -0.00732 -0.00132 1.99945 A42 1.93718 0.00054 0.00089 -0.00175 -0.00092 1.93626 A43 1.89997 -0.00229 -0.00999 -0.01253 -0.02258 1.87739 A44 1.93531 -0.00104 -0.00372 -0.00548 -0.00922 1.92609 A45 1.84135 0.00261 0.00591 0.02595 0.03194 1.87330 A46 1.83925 0.00004 0.00044 0.00318 0.00356 1.84280 A47 1.98688 -0.00103 0.00035 -0.00892 -0.00862 1.97826 A48 1.92648 -0.00168 -0.00353 -0.00693 -0.01050 1.91598 A49 1.92522 -0.00101 -0.00429 -0.00690 -0.01130 1.91393 A50 1.85589 0.00203 0.00429 0.01880 0.02310 1.87899 A51 1.88495 0.00069 0.00083 -0.00049 0.00022 1.88517 A52 1.88018 0.00126 0.00293 0.00615 0.00899 1.88917 A53 2.02884 -0.00237 -0.00011 -0.01493 -0.01500 2.01384 A54 1.87574 -0.00122 -0.00726 -0.00885 -0.01598 1.85977 A55 1.92902 0.00135 0.00242 0.00499 0.00742 1.93644 A56 1.86528 0.00288 0.00780 0.01998 0.02771 1.89299 A57 1.89784 0.00018 -0.00114 0.00241 0.00122 1.89906 A58 1.85864 -0.00070 -0.00178 -0.00240 -0.00428 1.85436 A59 1.91652 -0.00227 -0.00727 -0.00629 -0.01356 1.90296 A60 1.96213 0.00094 0.00483 0.00149 0.00634 1.96847 A61 1.94258 -0.00023 -0.00058 -0.00502 -0.00563 1.93695 A62 1.85592 0.00133 0.00337 0.01444 0.01786 1.87378 A63 1.87557 0.00133 0.00342 0.00790 0.01128 1.88685 A64 1.90718 -0.00101 -0.00367 -0.01136 -0.01504 1.89214 D1 3.07863 0.00034 0.00115 0.02603 0.02715 3.10578 D2 -1.07794 0.00111 0.00173 0.03420 0.03591 -1.04202 D3 1.00135 -0.00036 0.00049 0.01170 0.01223 1.01358 D4 -2.89028 0.00026 0.00160 -0.04437 -0.04278 -2.93306 D5 -0.81056 -0.00091 -0.00364 -0.06412 -0.06778 -0.87835 D6 1.20287 -0.00104 -0.00378 -0.06943 -0.07321 1.12966 D7 1.31047 0.00039 0.00101 -0.04421 -0.04317 1.26730 D8 -2.89300 -0.00078 -0.00424 -0.06395 -0.06818 -2.96118 D9 -0.87957 -0.00092 -0.00437 -0.06926 -0.07360 -0.95317 D10 -0.80974 0.00089 0.00470 -0.03242 -0.02772 -0.83747 D11 1.26998 -0.00028 -0.00054 -0.05217 -0.05273 1.21725 D12 -2.99978 -0.00042 -0.00067 -0.05748 -0.05815 -3.05793 D13 -3.12695 -0.00025 -0.00115 -0.01164 -0.01284 -3.13979 D14 0.01328 -0.00008 0.00001 -0.00499 -0.00493 0.00835 D15 3.13945 0.00009 0.00056 0.00373 0.00428 -3.13946 D16 -0.00207 0.00006 0.00041 0.00197 0.00236 0.00029 D17 -0.00072 -0.00009 -0.00059 -0.00326 -0.00381 -0.00454 D18 3.14094 -0.00013 -0.00074 -0.00502 -0.00573 3.13521 D19 -3.14100 0.00008 0.00045 0.00248 0.00296 -3.13804 D20 -0.00052 0.00000 0.00003 0.00026 0.00037 -0.00015 D21 0.00052 0.00011 0.00060 0.00420 0.00479 0.00531 D22 3.14100 0.00004 0.00018 0.00197 0.00220 -3.13999 D23 3.14050 -0.00006 -0.00040 -0.00171 -0.00204 3.13845 D24 -0.00101 0.00001 0.00000 0.00019 0.00020 -0.00080 D25 -0.00102 -0.00009 -0.00055 -0.00343 -0.00396 -0.00498 D26 3.14066 -0.00003 -0.00015 -0.00153 -0.00171 3.13895 D27 -0.00110 0.00003 0.00026 0.00179 0.00205 0.00095 D28 -3.14076 0.00014 0.00062 0.00554 0.00615 -3.13461 D29 3.14159 0.00011 0.00067 0.00400 0.00473 -3.13687 D30 0.00193 0.00022 0.00104 0.00775 0.00883 0.01076 D31 0.00210 -0.00020 -0.00116 -0.00841 -0.00960 -0.00750 D32 -3.13341 0.00097 0.00428 0.03669 0.04097 -3.09244 D33 -3.14143 -0.00030 -0.00152 -0.01216 -0.01369 3.12807 D34 0.00625 0.00086 0.00392 0.03294 0.03688 0.04313 D35 -0.00259 0.00022 0.00121 0.00914 0.01041 0.00782 D36 3.14153 0.00031 0.00153 0.01226 0.01385 -3.12781 D37 3.13292 -0.00095 -0.00422 -0.03597 -0.04027 3.09265 D38 -0.00615 -0.00086 -0.00390 -0.03284 -0.03683 -0.04298 D39 -2.72353 -0.00120 -0.00552 -0.03657 -0.04206 -2.76559 D40 -0.41753 -0.00003 -0.00028 -0.01131 -0.01140 -0.42892 D41 0.42431 0.00000 0.00005 0.00973 0.00959 0.43390 D42 2.73032 0.00116 0.00530 0.03498 0.04025 2.77056 D43 0.00210 -0.00008 -0.00036 -0.00334 -0.00371 -0.00161 D44 -3.13958 -0.00014 -0.00075 -0.00521 -0.00597 3.13764 D45 3.14117 -0.00017 -0.00068 -0.00647 -0.00716 3.13401 D46 -0.00052 -0.00023 -0.00107 -0.00833 -0.00942 -0.00993 D47 -1.20291 -0.00098 -0.00236 -0.07810 -0.08038 -1.28330 D48 2.87398 -0.00049 -0.00446 -0.07856 -0.08302 2.79096 D49 3.02234 -0.00093 -0.00103 -0.06551 -0.06663 2.95571 D50 0.81605 -0.00044 -0.00314 -0.06597 -0.06926 0.74679 D51 0.97381 -0.00091 -0.00169 -0.06058 -0.06216 0.91165 D52 -1.23248 -0.00042 -0.00379 -0.06104 -0.06479 -1.29727 D53 2.56782 -0.00009 -0.00225 -0.05509 -0.05738 2.51045 D54 -1.50600 -0.00090 -0.00171 -0.07009 -0.07182 -1.57782 D55 0.51071 -0.00190 -0.00662 -0.07460 -0.08113 0.42958 D56 -1.55720 0.00049 -0.00456 -0.03988 -0.04450 -1.60170 D57 0.65216 -0.00033 -0.00402 -0.05488 -0.05895 0.59321 D58 2.66888 -0.00132 -0.00894 -0.05939 -0.06825 2.60062 D59 -3.08122 0.00031 0.00209 0.06307 0.06508 -3.01614 D60 -0.99324 0.00160 0.00665 0.07258 0.07927 -0.91398 D61 1.02829 0.00079 0.00168 0.06734 0.06900 1.09729 D62 1.01352 -0.00016 0.00223 0.05150 0.05369 1.06721 D63 3.10150 0.00112 0.00678 0.06101 0.06787 -3.11381 D64 -1.16015 0.00031 0.00181 0.05578 0.05761 -1.10255 D65 1.34313 -0.00046 -0.00044 -0.07205 -0.07247 1.27066 D66 -2.85469 0.00025 0.00278 -0.05889 -0.05616 -2.91085 D67 -0.77891 0.00012 0.00144 -0.05997 -0.05855 -0.83746 D68 -0.86720 -0.00046 -0.00339 -0.05899 -0.06235 -0.92955 D69 1.21817 0.00025 -0.00016 -0.04583 -0.04604 1.17213 D70 -2.98924 0.00012 -0.00150 -0.04691 -0.04843 -3.03767 D71 -2.84999 -0.00143 -0.00537 -0.07408 -0.07938 -2.92937 D72 -0.76462 -0.00072 -0.00214 -0.06092 -0.06307 -0.82769 D73 1.31116 -0.00084 -0.00348 -0.06200 -0.06546 1.24569 D74 2.89038 -0.00022 -0.00147 0.05510 0.05360 2.94398 D75 -1.33041 0.00054 0.00104 0.06995 0.07092 -1.25949 D76 0.81575 -0.00026 -0.00064 0.05247 0.05176 0.86751 D77 0.79675 0.00070 0.00211 0.06105 0.06328 0.86003 D78 2.85915 0.00146 0.00462 0.07591 0.08060 2.93974 D79 -1.27788 0.00066 0.00294 0.05842 0.06143 -1.21644 D80 -1.20325 -0.00005 0.00076 0.05244 0.05319 -1.15006 D81 0.85915 0.00070 0.00327 0.06729 0.07051 0.92966 D82 3.00531 -0.00010 0.00158 0.04981 0.05135 3.05666 Item Value Threshold Converged? Maximum Force 0.028200 0.000450 NO RMS Force 0.004232 0.000300 NO Maximum Displacement 0.429931 0.001800 NO RMS Displacement 0.095803 0.001200 NO Predicted change in Energy=-5.225793D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125041 -0.087436 -0.109445 2 8 0 0.167051 -0.071224 1.324815 3 6 0 1.409670 -0.101776 1.878461 4 6 0 1.356347 -0.084751 3.345843 5 6 0 2.564924 -0.109991 4.059613 6 6 0 2.575499 -0.099780 5.447151 7 6 0 1.367902 -0.064848 6.172411 8 6 0 0.153481 -0.031329 5.458591 9 6 0 0.151036 -0.042166 4.069706 10 1 0 -0.788556 -0.019821 3.533483 11 1 0 -0.786748 0.008858 6.000500 12 7 0 1.378665 0.004249 7.561939 13 1 0 0.534192 -0.308905 8.022697 14 1 0 2.211965 -0.352480 8.011320 15 1 0 3.521756 -0.113155 5.980122 16 1 0 3.494342 -0.141275 3.503606 17 8 0 2.436965 -0.132117 1.219039 18 6 0 -1.354595 -0.100295 -0.494725 19 7 0 -1.570386 -0.397092 -1.914110 20 6 0 -1.210271 0.735894 -2.784025 21 6 0 -0.577957 0.335964 -4.122298 22 1 0 -1.291998 -0.094404 -4.826528 23 1 0 -0.130689 1.215056 -4.598218 24 1 0 0.212086 -0.399101 -3.950521 25 1 0 -2.080936 1.397655 -2.952194 26 1 0 -0.479192 1.343705 -2.247676 27 6 0 -2.949544 -0.860788 -2.107864 28 6 0 -3.277776 -1.373408 -3.510479 29 1 0 -4.250833 -1.873778 -3.488920 30 1 0 -3.339760 -0.571725 -4.250228 31 1 0 -2.531404 -2.096681 -3.847194 32 1 0 -3.107521 -1.676481 -1.394864 33 1 0 -3.676434 -0.067350 -1.837831 34 1 0 -1.818891 -0.903388 0.083622 35 1 0 -1.841455 0.840249 -0.172073 36 1 0 0.662725 0.785065 -0.485129 37 1 0 0.627327 -0.974463 -0.499874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434967 0.000000 3 C 2.366908 1.360721 0.000000 4 C 3.668124 2.345029 1.468449 0.000000 5 C 4.830589 3.637365 2.468218 1.403839 0.000000 6 C 6.072945 4.774421 3.754291 2.429414 1.387616 7 C 6.403666 4.994124 4.294312 2.826662 2.428748 8 C 5.568392 4.133992 3.794774 2.431758 2.788976 9 C 4.179477 2.745091 2.527700 1.406615 2.414862 10 H 3.756349 2.407082 2.752819 2.154073 3.395699 11 H 6.178354 4.772648 4.672012 3.413036 3.874903 12 N 7.773681 6.354166 5.684551 4.217095 3.699534 13 H 8.145441 6.712147 6.209751 4.753857 4.457519 14 H 8.388822 6.997867 6.190193 4.750836 3.974843 15 H 6.972888 5.738266 4.613530 3.410166 2.145669 16 H 4.940570 3.977802 2.643579 2.144553 1.083485 17 O 2.666807 2.273193 1.221103 2.386058 2.843540 18 C 1.529029 2.372125 3.643238 4.701001 6.008720 19 N 2.495430 3.689920 4.832343 6.027472 7.271078 20 C 3.100694 4.408063 5.413369 6.695989 7.861488 21 C 4.095908 5.512883 6.336513 7.726038 8.776118 22 H 4.925334 6.322055 7.228827 8.590778 9.687083 23 H 4.680915 6.068401 6.786320 8.185895 9.164067 24 H 3.854682 5.285707 5.958158 7.392231 8.353543 25 H 3.892691 5.050134 6.145556 7.326507 8.545317 26 H 2.642970 3.896452 4.762586 6.057816 7.152745 27 C 3.747642 4.703175 5.955639 6.991841 8.307275 28 C 4.979951 6.078040 7.254645 8.375253 9.645706 29 H 5.810348 6.777827 7.999380 9.019704 10.322105 30 H 5.420836 6.605250 7.767804 8.943760 10.204506 31 H 5.006449 6.175258 7.231517 8.420347 9.614421 32 H 3.824502 4.549321 5.796496 6.703284 8.023830 33 H 4.175995 4.977421 6.299244 7.224933 8.586979 34 H 2.117055 2.485361 3.779899 4.625406 5.971249 35 H 2.175230 2.665624 3.957514 4.843273 6.182742 36 H 1.091559 2.062722 2.632674 3.989240 5.007411 37 H 1.091578 2.087386 2.651437 4.014049 5.028967 6 7 8 9 10 6 C 0.000000 7 C 1.409083 0.000000 8 C 2.423012 1.409070 0.000000 9 C 2.789031 2.429537 1.388930 0.000000 10 H 3.871096 3.408266 2.143271 1.082066 0.000000 11 H 3.409208 2.162753 1.085960 2.147093 2.467184 12 N 2.432193 1.391286 2.434423 3.702016 4.574482 13 H 3.293039 2.044063 2.607035 3.980465 4.688953 14 H 2.602111 2.043713 3.294984 4.458705 5.400446 15 H 1.086113 2.162961 3.409394 3.875111 4.957171 16 H 2.150199 3.413226 3.872390 3.392342 4.284724 17 O 4.230504 5.067871 4.816457 3.655115 3.971555 18 C 7.124011 7.201663 6.141745 4.806697 4.068579 19 N 8.453692 8.610212 7.580384 6.236611 5.516327 20 C 9.098498 9.354460 8.389826 7.030801 6.376508 21 C 10.085063 10.484658 9.615787 8.233064 7.666937 22 H 10.977524 11.316033 10.386388 9.012660 8.375488 23 H 10.486262 10.949447 10.137734 8.763155 8.251199 24 H 9.694924 10.194184 9.416480 8.028397 7.560123 25 H 9.719757 9.863661 8.819066 7.507453 6.763393 26 H 8.403876 8.734623 7.853505 6.498241 5.947832 27 C 9.390606 9.372129 8.219976 6.960323 6.099335 28 C 10.775995 10.819104 9.696335 8.425446 7.592484 29 H 11.384166 11.321826 10.141527 8.936671 8.046034 30 H 11.368912 11.447725 10.332276 9.038107 8.209713 31 H 10.791335 10.941911 9.903128 8.607777 7.862904 32 H 9.033043 8.938144 7.765984 6.568919 5.693042 33 H 9.599931 9.466219 8.240590 7.039116 6.098616 34 H 6.980250 6.923305 5.791462 4.528927 3.707266 35 H 7.208939 7.167402 6.036870 4.768790 3.947082 36 H 6.295522 6.748516 6.021100 4.657538 4.347793 37 H 6.318824 6.774602 6.051226 4.687972 4.379958 11 12 13 14 15 11 H 0.000000 12 N 2.669668 0.000000 13 H 2.436214 1.011681 0.000000 14 H 3.628531 1.011725 1.678377 0.000000 15 H 4.310279 2.666227 3.624358 2.428703 0.000000 16 H 4.958300 4.579009 5.404884 4.691331 2.476827 17 O 5.768411 6.432027 7.066935 6.799579 4.883139 18 C 6.520913 8.508318 8.726828 9.226958 8.105715 19 N 7.963663 9.932446 10.157616 10.621786 9.398374 20 C 8.824728 10.690036 10.996363 11.376983 9.996161 21 C 10.130233 11.851574 12.212848 12.469255 10.911840 22 H 10.839302 12.673448 12.980122 13.309947 11.830311 23 H 10.687289 12.313149 12.729966 12.920746 11.269685 24 H 10.009341 11.578443 11.977890 12.127957 10.471550 25 H 9.151743 11.156048 11.410499 11.903387 10.651712 26 H 8.361148 10.073446 10.451729 10.740874 9.264269 27 C 8.436796 10.629524 10.727034 11.370903 10.385191 28 C 9.928474 12.090443 12.193376 12.803570 11.742801 29 H 10.275860 12.543514 12.564340 13.279218 12.376417 30 H 10.579809 12.732736 12.872501 13.461622 12.326831 31 H 10.220284 12.242176 12.389042 12.890545 11.711160 32 H 7.932072 10.157512 10.189348 10.886974 10.039010 33 H 8.354371 10.673089 10.724633 11.478690 10.627156 34 H 6.075110 8.183728 8.301767 8.910651 7.994729 35 H 6.316982 8.419205 8.609211 9.209817 8.217209 36 H 6.690803 8.116499 8.578835 8.711131 7.126032 37 H 6.724684 8.155686 8.549027 8.679767 7.149120 16 17 18 19 20 16 H 0.000000 17 O 2.517415 0.000000 18 C 6.284944 4.161001 0.000000 19 N 7.420819 5.093691 1.466052 0.000000 20 C 7.901716 5.484550 2.441503 1.473123 0.000000 21 C 8.658279 6.151320 3.735342 2.529502 1.533212 22 H 9.607413 7.103201 4.332259 2.941309 2.206330 23 H 8.978867 6.499862 4.479593 3.446184 2.164807 24 H 8.148846 5.634334 3.806087 2.706322 2.161486 25 H 8.667721 6.336467 2.968262 2.135274 1.106466 26 H 7.146425 4.764466 2.433989 2.081428 1.091596 27 C 8.574961 6.372890 2.392577 1.467867 2.455943 28 C 9.827366 7.521130 3.796605 2.533134 3.041622 29 H 10.577558 8.362111 4.527542 3.441719 4.068449 30 H 10.344669 7.967226 4.273982 2.935750 2.897299 31 H 9.703994 7.362807 4.075474 2.747540 3.301394 32 H 8.362802 6.321303 2.523363 2.066213 3.368809 33 H 8.941837 6.835371 2.682528 2.133070 2.760878 34 H 6.364554 4.471727 1.093166 2.075819 3.358729 35 H 6.553223 4.602778 1.107141 2.153877 2.689159 36 H 4.978571 2.625516 2.203075 2.902803 2.965713 37 H 4.994179 2.634197 2.166151 2.676446 3.394029 21 22 23 24 25 21 C 0.000000 22 H 1.091334 0.000000 23 H 1.095149 1.765063 0.000000 24 H 1.092700 1.767058 1.772712 0.000000 25 H 2.180660 2.522259 2.558554 3.079437 0.000000 26 H 2.130612 3.062563 2.379718 2.532769 1.750668 27 C 3.333855 3.275048 4.296154 3.688420 2.562798 28 C 3.253505 2.703914 4.217520 3.649937 3.069673 29 H 4.332914 3.702711 5.267544 4.722858 3.962171 30 H 2.909953 2.180204 3.689420 3.568646 2.673572 31 H 3.131996 2.550360 4.158735 3.227877 3.635152 32 H 4.229365 4.192303 5.242518 4.379825 3.595756 33 H 3.870661 3.823425 4.672966 4.437804 2.435910 34 H 4.556937 5.004162 5.409016 4.544610 3.818329 35 H 4.177920 4.779062 4.760038 4.475454 2.845545 36 H 3.869106 4.841709 4.210927 3.689751 3.740234 37 H 4.036321 4.814379 4.707973 3.522845 4.356088 26 27 28 29 30 26 H 0.000000 27 C 3.313906 0.000000 28 C 4.099932 1.529001 0.000000 29 H 5.110593 2.151004 1.094384 0.000000 30 H 3.982705 2.196713 1.092597 1.762097 0.000000 31 H 4.313501 2.174292 1.092508 1.770447 1.772391 32 H 4.093522 1.094842 2.143983 2.393984 3.070427 33 H 3.518722 1.109427 2.159274 2.513804 2.487449 34 H 3.504164 2.466333 3.907278 4.429341 4.604921 35 H 2.533250 2.805115 4.255379 4.916556 4.568363 36 H 2.173160 4.288425 5.416576 6.343127 5.660100 37 H 3.106944 3.923336 4.946992 5.791340 5.474042 31 32 33 34 35 31 H 0.000000 32 H 2.553900 0.000000 33 H 3.076820 1.763287 0.000000 34 H 4.169285 2.108118 2.800251 0.000000 35 H 4.754798 3.071167 2.639249 1.762429 0.000000 36 H 5.459890 4.593646 4.624362 3.054958 2.524276 37 H 4.737247 3.904219 4.597319 2.515850 3.081480 36 37 36 H 0.000000 37 H 1.759945 0.000000 Stoichiometry C13H20N2O2 Framework group C1[X(C13H20N2O2)] Deg. of freedom 105 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 -1.262064 0.597435 -0.017750 2 8 0 0.083673 0.105516 0.060591 3 6 0 1.060835 1.020560 -0.183153 4 6 0 2.401641 0.430029 -0.083891 5 6 0 3.514653 1.255722 -0.307944 6 6 0 4.805156 0.751475 -0.231684 7 6 0 5.026778 -0.606413 0.072516 8 6 0 3.911762 -1.435745 0.305812 9 6 0 2.623033 -0.923748 0.227295 10 1 0 1.775136 -1.572080 0.405070 11 1 0 4.063559 -2.481947 0.554266 12 7 0 6.320814 -1.099554 0.206532 13 1 0 6.423489 -2.098795 0.086223 14 1 0 7.039264 -0.581626 -0.282515 15 1 0 5.652779 1.408839 -0.402123 16 1 0 3.345988 2.299126 -0.546271 17 8 0 0.832935 2.191363 -0.444635 18 6 0 -2.172989 -0.603762 0.237731 19 7 0 -3.577644 -0.330601 -0.081072 20 6 0 -4.218244 0.544023 0.916302 21 6 0 -5.233334 1.535730 0.335916 22 1 0 -6.165056 1.064663 0.018110 23 1 0 -5.483075 2.292578 1.087023 24 1 0 -4.798802 2.042632 -0.529086 25 1 0 -4.681599 -0.051870 1.725302 26 1 0 -3.430901 1.128135 1.396392 27 6 0 -4.285830 -1.601260 -0.277369 28 6 0 -5.722925 -1.479094 -0.784990 29 1 0 -6.080632 -2.468778 -1.085403 30 1 0 -6.409836 -1.101348 -0.023920 31 1 0 -5.775783 -0.820412 -1.655000 32 1 0 -3.706371 -2.171322 -1.010810 33 1 0 -4.285574 -2.203572 0.654322 34 1 0 -1.832578 -1.399066 -0.430568 35 1 0 -2.030135 -0.978789 1.269578 36 1 0 -1.385248 1.397710 0.714293 37 1 0 -1.460507 1.022261 -1.003491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3524508 0.1428988 0.1322592 Standard basis: 6-31G(d) (6D, 7F) There are 295 symmetry adapted cartesian basis functions of A symmetry. There are 295 symmetry adapted basis functions of A symmetry. 295 basis functions, 556 primitive gaussians, 295 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1152.9000972208 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 295 RedAO= T EigKep= 4.12D-04 NBF= 295 NBsUse= 295 1.00D-06 EigRej= -1.00D+00 NBFU= 295 Initial guess from the checkpoint file: "/scratch/webmo-13362/379051/Gau-18341.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.007436 0.000377 -0.000213 Ang= -0.85 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=966372062. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.384301651 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0095 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 -0.002869963 0.001046003 -0.003555896 2 8 0.003290452 -0.000871689 -0.000358368 3 6 0.002837645 0.001044349 -0.005505275 4 6 -0.000705532 0.000020309 0.008724336 5 6 -0.001293640 -0.000154235 0.002205988 6 6 -0.000807001 -0.000193865 -0.001805143 7 6 0.000282105 0.001394254 0.000468840 8 6 0.001609592 -0.000309348 -0.001954907 9 6 0.002644384 -0.000217030 0.001010778 10 1 -0.001384405 0.000055440 -0.000557121 11 1 -0.000839393 -0.000099199 0.000839295 12 7 -0.000304275 -0.000899630 -0.001675413 13 1 -0.000383583 0.000177590 0.000228513 14 1 0.000371120 0.000156512 0.000146002 15 1 0.000701424 -0.000148591 0.000907746 16 1 0.000934661 0.000008428 -0.000736172 17 8 -0.006205253 -0.000138649 0.000853288 18 6 0.001396703 -0.001364770 -0.000312852 19 7 -0.000946566 0.000752472 -0.000488336 20 6 -0.000920088 0.001211870 -0.000350710 21 6 0.000818987 0.000419325 0.001273525 22 1 -0.000578758 -0.000636657 -0.000003646 23 1 0.000058121 0.000935217 -0.000729611 24 1 0.001303701 -0.000833544 -0.000055734 25 1 -0.000225356 -0.000279290 -0.000139326 26 1 0.001390988 0.001345290 0.000829094 27 6 -0.000224546 0.000388203 -0.000354605 28 6 -0.000295589 -0.000411739 0.001535944 29 1 -0.001267472 -0.000205013 -0.000381930 30 1 -0.000015585 0.000986737 -0.000235060 31 1 0.001208964 -0.001189505 -0.000247754 32 1 -0.000638641 -0.001279215 0.000037207 33 1 -0.000353003 0.000297787 -0.000230746 34 1 -0.000758864 -0.000795527 0.001167919 35 1 0.000779655 0.000308385 -0.000221325 36 1 0.000959533 0.001711531 -0.001074628 37 1 0.000429476 -0.002232206 0.000746080 ------------------------------------------------------------------- Cartesian Forces: Max 0.008724336 RMS 0.001564163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007755586 RMS 0.001168079 Search for a local minimum. Step number 3 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.83D-03 DEPred=-5.23D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.83D-01 DXNew= 8.4853D-01 1.4498D+00 Trust test= 1.12D+00 RLast= 4.83D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00258 0.00313 0.00777 0.00816 Eigenvalues --- 0.00848 0.01457 0.01979 0.02021 0.02383 Eigenvalues --- 0.02555 0.02578 0.02637 0.02736 0.02817 Eigenvalues --- 0.02826 0.02831 0.02835 0.02837 0.02839 Eigenvalues --- 0.02842 0.03825 0.03840 0.04020 0.04282 Eigenvalues --- 0.05257 0.05292 0.05306 0.05411 0.05418 Eigenvalues --- 0.05538 0.05571 0.05657 0.05691 0.09381 Eigenvalues --- 0.09731 0.09876 0.11179 0.12912 0.13136 Eigenvalues --- 0.13203 0.13547 0.15591 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16053 0.17157 Eigenvalues --- 0.17736 0.21576 0.21941 0.21978 0.22017 Eigenvalues --- 0.22083 0.22954 0.23985 0.24482 0.24958 Eigenvalues --- 0.25000 0.25984 0.26671 0.28243 0.28669 Eigenvalues --- 0.29010 0.31789 0.31805 0.31872 0.31882 Eigenvalues --- 0.31926 0.31966 0.31997 0.32068 0.32083 Eigenvalues --- 0.32122 0.32210 0.32262 0.32490 0.32768 Eigenvalues --- 0.33225 0.33265 0.33299 0.33647 0.36126 Eigenvalues --- 0.36350 0.36533 0.41457 0.44395 0.44424 Eigenvalues --- 0.47425 0.49724 0.50216 0.50276 0.51049 Eigenvalues --- 0.56012 0.56395 0.56444 0.59796 1.00520 RFO step: Lambda=-1.77642792D-03 EMin= 2.25864446D-03 Quartic linear search produced a step of 0.00807. Iteration 1 RMS(Cart)= 0.12354976 RMS(Int)= 0.00271257 Iteration 2 RMS(Cart)= 0.00740109 RMS(Int)= 0.00003432 Iteration 3 RMS(Cart)= 0.00002159 RMS(Int)= 0.00003099 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71169 0.00280 0.00019 0.00868 0.00888 2.72057 R2 2.88945 -0.00096 -0.00007 -0.00420 -0.00427 2.88518 R3 2.06275 0.00221 -0.00017 0.00475 0.00458 2.06733 R4 2.06278 0.00174 -0.00018 0.00321 0.00304 2.06582 R5 2.57139 -0.00104 -0.00010 -0.00323 -0.00333 2.56806 R6 2.77497 0.00776 0.00052 0.02092 0.02143 2.79640 R7 2.30755 -0.00568 -0.00005 -0.00624 -0.00628 2.30126 R8 2.65287 0.00017 0.00025 0.00336 0.00361 2.65648 R9 2.65812 -0.00169 0.00024 0.00000 0.00025 2.65836 R10 2.62221 -0.00141 0.00018 -0.00023 -0.00005 2.62217 R11 2.04749 0.00118 -0.00011 0.00216 0.00205 2.04954 R12 2.66278 -0.00079 0.00031 0.00236 0.00266 2.66544 R13 2.05246 0.00106 -0.00013 0.00151 0.00138 2.05384 R14 2.66276 -0.00073 0.00033 0.00270 0.00303 2.66579 R15 2.62915 -0.00133 0.00000 -0.00257 -0.00257 2.62658 R16 2.62470 -0.00143 0.00018 -0.00033 -0.00015 2.62455 R17 2.05217 0.00114 -0.00014 0.00169 0.00156 2.05372 R18 2.04481 0.00148 -0.00014 0.00264 0.00250 2.04731 R19 1.91180 0.00037 -0.00005 0.00024 0.00019 1.91199 R20 1.91188 0.00032 -0.00005 0.00014 0.00009 1.91198 R21 2.77044 -0.00065 0.00002 -0.00148 -0.00146 2.76898 R22 2.06578 0.00153 -0.00016 0.00279 0.00264 2.06842 R23 2.09219 -0.00015 -0.00006 -0.00122 -0.00128 2.09091 R24 2.78380 0.00161 0.00007 0.00522 0.00529 2.78909 R25 2.77387 0.00193 0.00003 0.00557 0.00560 2.77947 R26 2.89735 0.00027 -0.00004 0.00042 0.00038 2.89773 R27 2.09092 0.00003 -0.00007 -0.00070 -0.00076 2.09016 R28 2.06282 0.00209 -0.00014 0.00462 0.00448 2.06730 R29 2.06232 0.00063 -0.00012 0.00048 0.00037 2.06269 R30 2.06953 0.00109 -0.00013 0.00171 0.00157 2.07110 R31 2.06490 0.00149 -0.00014 0.00289 0.00275 2.06766 R32 2.88939 -0.00026 -0.00003 -0.00131 -0.00134 2.88805 R33 2.06895 0.00107 -0.00015 0.00146 0.00131 2.07026 R34 2.09651 0.00039 -0.00005 0.00061 0.00056 2.09707 R35 2.06809 0.00122 -0.00013 0.00209 0.00196 2.07004 R36 2.06471 0.00088 -0.00013 0.00106 0.00092 2.06563 R37 2.06454 0.00169 -0.00013 0.00351 0.00337 2.06791 A1 1.85488 0.00124 -0.00009 0.00344 0.00336 1.85824 A2 1.89711 -0.00029 0.00000 -0.00085 -0.00085 1.89626 A3 1.93179 -0.00096 0.00010 -0.00682 -0.00673 1.92507 A4 1.97868 -0.00060 0.00010 -0.00099 -0.00089 1.97779 A5 1.92658 0.00001 0.00010 0.00203 0.00214 1.92871 A6 1.87525 0.00053 -0.00021 0.00278 0.00257 1.87782 A7 2.01879 0.00000 -0.00009 -0.00118 -0.00128 2.01752 A8 1.95321 0.00467 -0.00059 0.01107 0.01046 1.96367 A9 2.15209 -0.00537 0.00046 -0.01555 -0.01511 2.13697 A10 2.17787 0.00070 0.00013 0.00455 0.00466 2.18253 A11 2.06758 -0.00046 -0.00029 -0.00522 -0.00551 2.06207 A12 2.14803 0.00036 0.00026 0.00451 0.00477 2.15280 A13 2.06757 0.00010 0.00003 0.00071 0.00074 2.06832 A14 2.11162 0.00019 0.00005 0.00175 0.00180 2.11342 A15 2.06928 -0.00025 -0.00027 -0.00488 -0.00515 2.06413 A16 2.10228 0.00006 0.00023 0.00313 0.00335 2.10563 A17 2.10404 -0.00054 -0.00009 -0.00320 -0.00329 2.10074 A18 2.09121 0.00072 0.00006 0.00456 0.00463 2.09583 A19 2.08793 -0.00018 0.00003 -0.00136 -0.00133 2.08660 A20 2.06971 0.00019 0.00006 0.00152 0.00158 2.07128 A21 2.10442 0.00023 -0.00005 0.00045 0.00040 2.10482 A22 2.10765 -0.00041 -0.00002 -0.00173 -0.00176 2.10589 A23 2.10355 0.00031 -0.00003 0.00074 0.00070 2.10425 A24 2.08781 -0.00047 0.00001 -0.00243 -0.00242 2.08539 A25 2.09181 0.00016 0.00003 0.00169 0.00172 2.09353 A26 2.10985 -0.00025 -0.00002 -0.00148 -0.00149 2.10836 A27 2.08251 0.00033 -0.00017 -0.00022 -0.00040 2.08211 A28 2.09083 -0.00008 0.00019 0.00170 0.00189 2.09272 A29 2.01865 0.00021 0.00007 0.00384 0.00388 2.02253 A30 2.01803 0.00009 0.00007 0.00305 0.00309 2.02112 A31 1.95636 0.00007 0.00006 0.00350 0.00352 1.95988 A32 1.96936 -0.00263 -0.00004 -0.01420 -0.01435 1.95501 A33 1.85863 0.00072 0.00001 0.00978 0.00986 1.86849 A34 1.92299 0.00036 0.00001 -0.00797 -0.00813 1.91486 A35 1.87651 0.00159 -0.00015 0.01683 0.01673 1.89324 A36 1.97079 0.00042 0.00020 -0.00542 -0.00545 1.96534 A37 1.85787 -0.00024 -0.00005 0.00395 0.00394 1.86181 A38 1.96064 -0.00231 0.00006 -0.00917 -0.00921 1.95143 A39 1.90715 0.00174 0.00008 0.01354 0.01364 1.92078 A40 1.97653 0.00087 -0.00006 0.00755 0.00750 1.98403 A41 1.99945 -0.00030 -0.00001 -0.00165 -0.00166 1.99779 A42 1.93626 -0.00043 -0.00001 -0.00267 -0.00268 1.93358 A43 1.87739 0.00069 -0.00018 0.00193 0.00174 1.87914 A44 1.92609 0.00074 -0.00007 0.00465 0.00458 1.93067 A45 1.87330 -0.00075 0.00026 -0.00370 -0.00344 1.86985 A46 1.84280 0.00005 0.00003 0.00157 0.00161 1.84441 A47 1.97826 -0.00066 -0.00007 -0.00571 -0.00578 1.97248 A48 1.91598 0.00013 -0.00008 0.00011 0.00002 1.91600 A49 1.91393 0.00056 -0.00009 0.00278 0.00269 1.91661 A50 1.87899 0.00016 0.00019 0.00229 0.00247 1.88146 A51 1.88517 -0.00005 0.00000 -0.00100 -0.00099 1.88417 A52 1.88917 -0.00014 0.00007 0.00180 0.00186 1.89103 A53 2.01384 0.00019 -0.00012 -0.00077 -0.00089 2.01295 A54 1.85977 0.00076 -0.00013 0.00523 0.00510 1.86486 A55 1.93644 -0.00013 0.00006 0.00088 0.00094 1.93737 A56 1.89299 -0.00101 0.00022 -0.00575 -0.00553 1.88746 A57 1.89906 -0.00001 0.00001 -0.00088 -0.00087 1.89819 A58 1.85436 0.00021 -0.00003 0.00141 0.00136 1.85573 A59 1.90296 0.00062 -0.00011 0.00287 0.00276 1.90572 A60 1.96847 -0.00079 0.00005 -0.00521 -0.00516 1.96331 A61 1.93695 -0.00024 -0.00005 -0.00142 -0.00147 1.93548 A62 1.87378 -0.00008 0.00014 0.00008 0.00022 1.87401 A63 1.88685 0.00004 0.00009 0.00346 0.00355 1.89039 A64 1.89214 0.00048 -0.00012 0.00061 0.00048 1.89262 D1 3.10578 0.00045 0.00022 0.02187 0.02209 3.12787 D2 -1.04202 0.00030 0.00029 0.02223 0.02251 -1.01951 D3 1.01358 0.00022 0.00010 0.02113 0.02123 1.03481 D4 -2.93306 -0.00093 -0.00035 -0.11139 -0.11168 -3.04474 D5 -0.87835 -0.00001 -0.00055 -0.09259 -0.09314 -0.97149 D6 1.12966 0.00028 -0.00059 -0.08660 -0.08725 1.04241 D7 1.26730 -0.00105 -0.00035 -0.11204 -0.11233 1.15497 D8 -2.96118 -0.00012 -0.00055 -0.09324 -0.09379 -3.05497 D9 -0.95317 0.00016 -0.00059 -0.08725 -0.08790 -1.04107 D10 -0.83747 -0.00133 -0.00022 -0.11640 -0.11657 -0.95404 D11 1.21725 -0.00040 -0.00043 -0.09761 -0.09803 1.11921 D12 -3.05793 -0.00012 -0.00047 -0.09162 -0.09214 3.13311 D13 -3.13979 0.00010 -0.00010 0.00176 0.00160 -3.13819 D14 0.00835 -0.00024 -0.00004 -0.00967 -0.00966 -0.00130 D15 -3.13946 -0.00016 0.00003 -0.00578 -0.00577 3.13795 D16 0.00029 -0.00012 0.00002 -0.00476 -0.00477 -0.00448 D17 -0.00454 0.00016 -0.00003 0.00576 0.00575 0.00121 D18 3.13521 0.00019 -0.00005 0.00678 0.00675 -3.14122 D19 -3.13804 -0.00007 0.00002 -0.00199 -0.00197 -3.14001 D20 -0.00015 -0.00003 0.00000 -0.00089 -0.00089 -0.00105 D21 0.00531 -0.00010 0.00004 -0.00297 -0.00293 0.00238 D22 -3.13999 -0.00006 0.00002 -0.00187 -0.00185 3.14135 D23 3.13845 0.00006 -0.00002 0.00168 0.00166 3.14012 D24 -0.00080 0.00004 0.00000 0.00131 0.00131 0.00050 D25 -0.00498 0.00009 -0.00003 0.00270 0.00266 -0.00232 D26 3.13895 0.00007 -0.00001 0.00232 0.00231 3.14126 D27 0.00095 -0.00002 0.00002 -0.00072 -0.00070 0.00024 D28 -3.13461 -0.00005 0.00005 -0.00118 -0.00113 -3.13574 D29 -3.13687 -0.00007 0.00004 -0.00183 -0.00179 -3.13866 D30 0.01076 -0.00009 0.00007 -0.00228 -0.00222 0.00855 D31 -0.00750 0.00016 -0.00008 0.00465 0.00457 -0.00292 D32 -3.09244 -0.00010 0.00033 -0.00014 0.00019 -3.09225 D33 3.12807 0.00019 -0.00011 0.00513 0.00502 3.13309 D34 0.04313 -0.00007 0.00030 0.00034 0.00063 0.04376 D35 0.00782 -0.00017 0.00008 -0.00491 -0.00483 0.00298 D36 -3.12781 -0.00019 0.00011 -0.00509 -0.00498 -3.13279 D37 3.09265 0.00011 -0.00033 -0.00004 -0.00037 3.09228 D38 -0.04298 0.00009 -0.00030 -0.00022 -0.00052 -0.04350 D39 -2.76559 -0.00009 -0.00034 -0.00433 -0.00468 -2.77027 D40 -0.42892 0.00037 -0.00009 0.00898 0.00890 -0.42002 D41 0.43390 -0.00038 0.00008 -0.00933 -0.00927 0.42463 D42 2.77056 0.00009 0.00032 0.00397 0.00431 2.77488 D43 -0.00161 0.00005 -0.00003 0.00128 0.00124 -0.00036 D44 3.13764 0.00007 -0.00005 0.00165 0.00160 3.13924 D45 3.13401 0.00007 -0.00006 0.00144 0.00138 3.13539 D46 -0.00993 0.00008 -0.00008 0.00181 0.00173 -0.00820 D47 -1.28330 0.00076 -0.00065 -0.00550 -0.00622 -1.28952 D48 2.79096 -0.00001 -0.00067 -0.01905 -0.01975 2.77121 D49 2.95571 0.00037 -0.00054 -0.02007 -0.02061 2.93510 D50 0.74679 -0.00039 -0.00056 -0.03362 -0.03414 0.71265 D51 0.91165 -0.00058 -0.00050 -0.03253 -0.03302 0.87864 D52 -1.29727 -0.00134 -0.00052 -0.04607 -0.04654 -1.34382 D53 2.51045 -0.00173 -0.00046 -0.09256 -0.09300 2.41744 D54 -1.57782 -0.00132 -0.00058 -0.08980 -0.09035 -1.66818 D55 0.42958 -0.00110 -0.00065 -0.08823 -0.08886 0.34072 D56 -1.60170 -0.00056 -0.00036 -0.07571 -0.07609 -1.67779 D57 0.59321 -0.00015 -0.00048 -0.07294 -0.07344 0.51978 D58 2.60062 0.00008 -0.00055 -0.07137 -0.07194 2.52868 D59 -3.01614 -0.00011 0.00053 0.02859 0.02916 -2.98698 D60 -0.91398 -0.00073 0.00064 0.02459 0.02528 -0.88870 D61 1.09729 -0.00012 0.00056 0.02966 0.03027 1.12756 D62 1.06721 0.00093 0.00043 0.02442 0.02481 1.09201 D63 -3.11381 0.00031 0.00055 0.02042 0.02092 -3.09290 D64 -1.10255 0.00091 0.00046 0.02549 0.02591 -1.07664 D65 1.27066 -0.00036 -0.00058 -0.06238 -0.06297 1.20769 D66 -2.91085 -0.00050 -0.00045 -0.06320 -0.06366 -2.97450 D67 -0.83746 -0.00026 -0.00047 -0.05925 -0.05972 -0.89719 D68 -0.92955 -0.00017 -0.00050 -0.06134 -0.06184 -0.99139 D69 1.17213 -0.00031 -0.00037 -0.06216 -0.06253 1.10960 D70 -3.03767 -0.00006 -0.00039 -0.05821 -0.05860 -3.09627 D71 -2.92937 -0.00019 -0.00064 -0.06355 -0.06419 -2.99356 D72 -0.82769 -0.00034 -0.00051 -0.06437 -0.06488 -0.89257 D73 1.24569 -0.00009 -0.00053 -0.06042 -0.06095 1.18475 D74 2.94398 0.00041 0.00043 0.03106 0.03150 2.97548 D75 -1.25949 0.00023 0.00057 0.02982 0.03038 -1.22910 D76 0.86751 0.00011 0.00042 0.02586 0.02628 0.89379 D77 0.86003 0.00006 0.00051 0.02907 0.02958 0.88961 D78 2.93974 -0.00012 0.00065 0.02782 0.02847 2.96821 D79 -1.21644 -0.00024 0.00050 0.02387 0.02436 -1.19208 D80 -1.15006 0.00036 0.00043 0.03093 0.03136 -1.11869 D81 0.92966 0.00018 0.00057 0.02968 0.03025 0.95991 D82 3.05666 0.00006 0.00041 0.02573 0.02615 3.08281 Item Value Threshold Converged? Maximum Force 0.007756 0.000450 NO RMS Force 0.001168 0.000300 NO Maximum Displacement 0.400346 0.001800 NO RMS Displacement 0.125704 0.001200 NO Predicted change in Energy=-1.050088D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060525 -0.249106 -0.111441 2 8 0 0.113988 -0.173262 1.325230 3 6 0 1.359285 -0.200313 1.868622 4 6 0 1.334449 -0.123341 3.346200 5 6 0 2.561231 -0.146776 4.032194 6 6 0 2.609014 -0.079901 5.417347 7 6 0 1.418593 0.013225 6.168157 8 6 0 0.186127 0.040265 5.482374 9 6 0 0.147877 -0.027213 4.095692 10 1 0 -0.804740 -0.007809 3.580060 11 1 0 -0.738772 0.120096 6.047428 12 7 0 1.462780 0.139335 7.551646 13 1 0 0.622481 -0.129888 8.046745 14 1 0 2.300400 -0.209701 7.999141 15 1 0 3.566874 -0.093791 5.930708 16 1 0 3.473605 -0.221207 3.450536 17 8 0 2.366627 -0.284488 1.189537 18 6 0 -1.417934 -0.222691 -0.491556 19 7 0 -1.619240 -0.425494 -1.928704 20 6 0 -1.245373 0.770298 -2.708870 21 6 0 -0.480896 0.470229 -4.003818 22 1 0 -1.099180 -0.013857 -4.761987 23 1 0 -0.095240 1.402765 -4.431392 24 1 0 0.367152 -0.187247 -3.789998 25 1 0 -2.132981 1.396637 -2.916777 26 1 0 -0.590731 1.383789 -2.082903 27 6 0 -2.990029 -0.893089 -2.184906 28 6 0 -3.269645 -1.345274 -3.617741 29 1 0 -4.252578 -1.827118 -3.657912 30 1 0 -3.286035 -0.510984 -4.323804 31 1 0 -2.518788 -2.067444 -3.952642 32 1 0 -3.164885 -1.744613 -1.518177 33 1 0 -3.733519 -0.118790 -1.903539 34 1 0 -1.902318 -1.044056 0.045842 35 1 0 -1.880844 0.713101 -0.125139 36 1 0 0.629601 0.587555 -0.527310 37 1 0 0.529145 -1.173157 -0.460120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439664 0.000000 3 C 2.368502 1.358959 0.000000 4 C 3.687001 2.361427 1.479791 0.000000 5 C 4.840837 3.649295 2.475598 1.405749 0.000000 6 C 6.090232 4.793673 3.764277 2.432294 1.387590 7 C 6.430125 5.019035 4.305243 2.826512 2.427666 8 C 5.602703 4.163250 3.807018 2.430771 2.789109 9 C 4.213885 2.774516 2.541125 1.406745 2.417148 10 H 3.799222 2.440430 2.765697 2.155033 3.399043 11 H 6.221483 4.807538 4.686889 3.413816 3.875876 12 N 7.800006 6.378496 5.694105 4.215595 3.697972 13 H 8.178386 6.740862 6.222303 4.754163 4.458213 14 H 8.414281 7.023021 6.202343 4.752934 3.976011 15 H 6.987572 5.756663 4.624429 3.415300 2.149066 16 H 4.933312 3.975708 2.640689 2.143934 1.084570 17 O 2.648000 2.259462 1.217777 2.396364 2.852636 18 C 1.526770 2.376960 3.644706 4.723755 6.025266 19 N 2.480961 3.695373 4.831355 6.053114 7.286036 20 C 3.080778 4.360290 5.355348 6.642134 7.795717 21 C 3.995145 5.400622 6.190432 7.594115 8.614681 22 H 4.798733 6.208977 7.074163 8.466241 9.526484 23 H 4.627626 5.972129 6.661506 8.053816 9.005009 24 H 3.691833 5.121507 5.744952 7.201741 8.124180 25 H 3.922990 5.050552 6.135651 7.318353 8.526778 26 H 2.641429 3.812664 4.682573 5.954236 7.047830 27 C 3.744309 4.740688 5.985612 7.063056 8.368142 28 C 4.958403 6.103732 7.268982 8.437255 9.693142 29 H 5.802623 6.828897 8.042516 9.120050 10.411016 30 H 5.386284 6.601954 7.747364 8.962595 10.205188 31 H 4.971321 6.194785 7.239664 8.479390 9.656767 32 H 3.823443 4.615746 5.858615 6.821634 8.133148 33 H 4.198020 5.023070 6.338177 7.296854 8.652028 34 H 2.123543 2.541772 3.830467 4.713463 6.051395 35 H 2.166782 2.620795 3.912523 4.804991 6.144496 36 H 1.093982 2.067995 2.625578 4.000783 5.005947 37 H 1.093184 2.087969 2.656801 4.029727 5.036239 6 7 8 9 10 6 C 0.000000 7 C 1.410492 0.000000 8 C 2.426736 1.410674 0.000000 9 C 2.794055 2.431350 1.388850 0.000000 10 H 3.877439 3.412022 2.145443 1.083388 0.000000 11 H 3.412429 2.163382 1.086784 2.148749 2.471561 12 N 2.432518 1.389928 2.433422 3.701395 4.575673 13 H 3.295837 2.045329 2.606790 3.980781 4.690750 14 H 2.603411 2.044452 3.296475 4.461343 5.404714 15 H 1.086843 2.164011 3.412978 3.880884 4.964267 16 H 2.153098 3.415186 3.873531 3.393277 4.285621 17 O 4.239692 5.076816 4.825816 3.665349 3.981045 18 C 7.152052 7.242466 6.191123 4.851064 4.123135 19 N 8.483044 8.659102 7.642013 6.290841 5.584296 20 C 9.034077 9.299004 8.347373 6.991368 6.352185 21 C 9.930184 10.357895 9.519330 8.139095 7.605828 22 H 10.833924 11.216415 10.324819 8.945044 8.347244 23 H 10.320317 10.796895 10.010910 8.649572 8.165566 24 H 9.476955 10.015516 9.276929 7.890360 7.464803 25 H 9.701768 9.852082 8.818375 7.510285 6.778317 26 H 8.284595 8.602082 7.722823 6.380557 5.835367 27 C 9.476540 9.488467 8.351426 7.074045 6.228487 28 C 10.853231 10.935670 9.832303 8.538957 7.724825 29 H 11.510627 11.493505 10.331217 9.095165 8.221053 30 H 11.394186 11.510411 10.417338 9.105696 8.299463 31 H 10.864685 11.057247 10.038851 8.720626 7.995102 32 H 9.176637 9.120197 7.963843 6.740873 5.880374 33 H 9.686311 9.576741 8.363053 7.145936 6.217711 34 H 7.080592 7.044787 5.923955 4.651726 3.843070 35 H 7.176826 7.140145 6.014090 4.741222 3.925075 36 H 6.300994 6.766213 6.050826 4.688512 4.391159 37 H 6.329746 6.792103 6.074808 4.713170 4.411387 11 12 13 14 15 11 H 0.000000 12 N 2.666434 0.000000 13 H 2.431619 1.011784 0.000000 14 H 3.626916 1.011774 1.680491 0.000000 15 H 4.312535 2.666270 3.626067 2.428128 0.000000 16 H 4.960288 4.581758 5.409472 4.697484 2.485194 17 O 5.779819 6.439953 7.077235 6.810337 4.894453 18 C 6.583091 8.551180 8.779209 9.269203 8.130831 19 N 8.043108 9.984734 10.228504 10.675779 9.422110 20 C 8.795008 10.630635 10.953652 11.322297 9.927068 21 C 10.060649 11.722462 12.115844 12.339731 10.742317 22 H 10.816252 12.578262 12.924442 13.207646 11.666713 23 H 10.576627 12.149768 12.592381 12.761555 11.091613 24 H 9.904165 11.399120 11.839635 11.946621 10.234211 25 H 9.161351 11.139936 11.407088 11.890856 10.629568 26 H 8.229285 9.929255 10.313723 10.608745 9.148054 27 C 8.594535 10.756108 10.877472 11.496542 10.463988 28 C 10.097927 12.221093 12.356620 12.933170 11.810042 29 H 10.503909 12.735244 12.792411 13.470132 12.493594 30 H 10.698097 12.806267 12.978915 13.533441 12.340642 31 H 10.390149 12.372202 12.554162 13.020019 11.773326 32 H 8.160977 10.355010 10.413415 11.081726 10.174855 33 H 8.499615 10.792065 10.861999 11.596531 10.708492 34 H 6.223193 8.310318 8.439477 9.034044 8.089914 35 H 6.305281 8.392976 8.588187 9.183588 8.185474 36 H 6.731875 8.134163 8.604022 8.725111 7.127258 37 H 6.754872 8.172068 8.571107 8.696246 7.157898 16 17 18 19 20 16 H 0.000000 17 O 2.518238 0.000000 18 C 6.282297 4.141594 0.000000 19 N 7.410467 5.062652 1.465280 0.000000 20 C 7.822411 5.418182 2.435629 1.475924 0.000000 21 C 8.466615 5.970672 3.700563 2.530661 1.533413 22 H 9.402069 6.892438 4.287400 2.909880 2.202626 23 H 8.803336 6.364153 4.462503 3.453773 2.165618 24 H 7.878866 5.366854 3.750667 2.732568 2.164708 25 H 8.636776 6.319372 3.002534 2.135504 1.106063 26 H 7.050801 4.715716 2.407785 2.086891 1.093966 27 C 8.601639 6.360112 2.405899 1.470832 2.466823 28 C 9.833386 7.483498 3.802901 2.534301 3.065839 29 H 10.620870 8.348134 4.542598 3.448069 4.085405 30 H 10.306167 7.899419 4.273060 2.919250 2.900689 31 H 9.701773 7.313564 4.073586 2.757084 3.349825 32 H 8.430802 6.329400 2.534173 2.073072 3.380392 33 H 8.978822 6.841517 2.714116 2.136558 2.762229 34 H 6.416352 4.484292 1.094561 2.088441 3.363316 35 H 6.506036 4.556815 1.106461 2.148880 2.661347 36 H 4.956381 2.593315 2.202312 2.836804 2.882382 37 H 4.986911 2.624393 2.166908 2.707637 3.461619 21 22 23 24 25 21 C 0.000000 22 H 1.091529 0.000000 23 H 1.095981 1.767487 0.000000 24 H 1.094157 1.767755 1.775762 0.000000 25 H 2.183868 2.542251 2.538993 3.085753 0.000000 26 H 2.129923 3.064217 2.400264 2.509953 1.753296 27 C 3.385679 3.315072 4.324054 3.787505 2.552060 28 C 3.349959 2.791574 4.276751 3.820601 3.049825 29 H 4.429790 3.801422 5.321079 4.903930 3.928685 30 H 2.988976 2.285054 3.722256 3.706148 2.635959 31 H 3.255058 2.624413 4.259711 3.448223 3.636168 32 H 4.276416 4.217221 5.274043 4.479045 3.590036 33 H 3.916334 3.888634 4.684255 4.514301 2.425879 34 H 4.551181 4.982124 5.412770 4.538533 3.845425 35 H 4.130738 4.758133 4.712519 4.392642 2.885141 36 H 3.651449 4.613337 4.053618 3.363678 3.741126 37 H 4.034687 4.743573 4.774540 3.476542 4.441387 26 27 28 29 30 26 H 0.000000 27 C 3.309261 0.000000 28 C 4.120691 1.528290 0.000000 29 H 5.118564 2.153180 1.095420 0.000000 30 H 3.984529 2.192831 1.093084 1.763470 0.000000 31 H 4.373138 2.173951 1.094291 1.775007 1.774541 32 H 4.090487 1.095534 2.139770 2.401738 3.067256 33 H 3.488127 1.109723 2.158224 2.503124 2.492336 34 H 3.485147 2.486392 3.922009 4.455861 4.614396 35 H 2.438659 2.837742 4.285318 4.955635 4.593663 36 H 2.131448 4.247546 5.337669 6.282275 5.563485 37 H 3.228858 3.929111 4.942773 5.789509 5.470113 31 32 33 34 35 31 H 0.000000 32 H 2.539347 0.000000 33 H 3.077604 1.764979 0.000000 34 H 4.173156 2.128617 2.830107 0.000000 35 H 4.773697 3.103172 2.699473 1.765587 0.000000 36 H 5.356703 4.562778 4.629227 3.066149 2.545552 37 H 4.720949 3.884830 4.622278 2.486901 3.078673 36 37 36 H 0.000000 37 H 1.764854 0.000000 Stoichiometry C13H20N2O2 Framework group C1[X(C13H20N2O2)] Deg. of freedom 105 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 -1.283733 0.527386 -0.133787 2 8 0 0.067714 0.045210 -0.016606 3 6 0 1.041251 0.966931 -0.238925 4 6 0 2.400900 0.398278 -0.105624 5 6 0 3.499425 1.249804 -0.316045 6 6 0 4.800781 0.780413 -0.208566 7 6 0 5.047143 -0.569954 0.115941 8 6 0 3.946777 -1.426101 0.330899 9 6 0 2.647600 -0.947569 0.221124 10 1 0 1.810388 -1.615040 0.386321 11 1 0 4.121519 -2.467049 0.589725 12 7 0 6.347533 -1.031705 0.282284 13 1 0 6.478223 -2.029825 0.180396 14 1 0 7.067379 -0.500187 -0.189941 15 1 0 5.638059 1.454467 -0.369324 16 1 0 3.304758 2.286588 -0.567988 17 8 0 0.792144 2.125252 -0.520387 18 6 0 -2.194634 -0.668242 0.134097 19 7 0 -3.606692 -0.342327 -0.082507 20 6 0 -4.147477 0.500463 1.001749 21 6 0 -5.065250 1.633692 0.527576 22 1 0 -6.016548 1.274632 0.130659 23 1 0 -5.284076 2.308020 1.363382 24 1 0 -4.567650 2.209638 -0.258464 25 1 0 -4.655615 -0.119092 1.764194 26 1 0 -3.300440 0.965087 1.514988 27 6 0 -4.378342 -1.572710 -0.315018 28 6 0 -5.824237 -1.362900 -0.763393 29 1 0 -6.249590 -2.324932 -1.069193 30 1 0 -6.456180 -0.965699 0.035176 31 1 0 -5.873066 -0.678788 -1.616083 32 1 0 -3.855807 -2.131880 -1.098907 33 1 0 -4.374528 -2.220810 0.585779 34 1 0 -1.908011 -1.454615 -0.571260 35 1 0 -2.000565 -1.065431 1.148411 36 1 0 -1.425368 1.347399 0.576364 37 1 0 -1.458849 0.925088 -1.136891 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3669340 0.1422640 0.1323056 Standard basis: 6-31G(d) (6D, 7F) There are 295 symmetry adapted cartesian basis functions of A symmetry. There are 295 symmetry adapted basis functions of A symmetry. 295 basis functions, 556 primitive gaussians, 295 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1152.0545288548 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 295 RedAO= T EigKep= 4.15D-04 NBF= 295 NBsUse= 295 1.00D-06 EigRej= -1.00D+00 NBFU= 295 Initial guess from the checkpoint file: "/scratch/webmo-13362/379051/Gau-18341.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004765 -0.001411 0.001787 Ang= -0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=966372062. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.385428901 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0096 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 -0.000623169 0.000170021 -0.000470897 2 8 0.000077194 -0.000217895 0.000495166 3 6 -0.001170527 -0.000607001 -0.000978013 4 6 0.000651493 0.000367522 0.003374986 5 6 -0.001767845 0.000070976 0.000347435 6 6 -0.002135269 -0.000106506 -0.001212579 7 6 -0.000139388 0.000820529 -0.000880245 8 6 0.002202694 -0.000334171 -0.000993053 9 6 0.002583287 -0.000171492 -0.000691849 10 1 -0.000795886 0.000045358 -0.000141991 11 1 -0.000425670 -0.000021847 0.000409856 12 7 -0.000162792 -0.000693137 -0.000836435 13 1 -0.000125708 0.000138496 0.000045227 14 1 0.000152961 0.000130213 0.000076332 15 1 0.000381985 -0.000068685 0.000343395 16 1 0.000572984 -0.000016710 -0.000050547 17 8 0.000418621 0.000415117 0.000949156 18 6 0.001110160 -0.000100721 -0.000028938 19 7 -0.001461318 -0.000309723 -0.000870590 20 6 -0.000357843 0.000541520 -0.000275121 21 6 -0.000046484 0.000104353 0.001715328 22 1 -0.001038920 -0.001107892 -0.000240228 23 1 0.000034647 0.000441595 -0.000627365 24 1 0.000561191 -0.000146154 -0.000101376 25 1 0.000236182 -0.000643553 -0.000427767 26 1 -0.000385563 0.001132145 0.000166880 27 6 0.000494955 0.001171608 0.000614702 28 6 0.000982611 -0.000102076 0.000609681 29 1 -0.000465978 0.000014874 -0.000340755 30 1 0.000322960 0.000866788 -0.000625515 31 1 0.000378206 -0.000453359 -0.000076039 32 1 0.000129155 -0.000447921 0.000341684 33 1 -0.000042517 0.000059442 -0.000055907 34 1 -0.000559911 -0.000335541 -0.000042911 35 1 0.000191254 0.000169496 0.000453373 36 1 0.000036690 0.000010422 -0.000546673 37 1 0.000185560 -0.000786088 0.000571592 ------------------------------------------------------------------- Cartesian Forces: Max 0.003374986 RMS 0.000761178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003255647 RMS 0.000746844 Search for a local minimum. Step number 4 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.13D-03 DEPred=-1.05D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.32D-01 DXNew= 1.4270D+00 1.2973D+00 Trust test= 1.07D+00 RLast= 4.32D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00180 0.00253 0.00307 0.00601 0.00834 Eigenvalues --- 0.00874 0.01443 0.01979 0.02028 0.02406 Eigenvalues --- 0.02534 0.02555 0.02572 0.02736 0.02819 Eigenvalues --- 0.02826 0.02832 0.02835 0.02836 0.02839 Eigenvalues --- 0.02842 0.03819 0.03835 0.04193 0.04415 Eigenvalues --- 0.05292 0.05296 0.05330 0.05421 0.05452 Eigenvalues --- 0.05528 0.05542 0.05633 0.05679 0.09232 Eigenvalues --- 0.09713 0.09836 0.11215 0.12801 0.13078 Eigenvalues --- 0.13165 0.13509 0.15550 0.15912 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16018 0.17304 Eigenvalues --- 0.18639 0.21032 0.21903 0.21958 0.22047 Eigenvalues --- 0.22633 0.22977 0.24009 0.24471 0.24961 Eigenvalues --- 0.24997 0.26001 0.28096 0.28550 0.28992 Eigenvalues --- 0.29869 0.31722 0.31804 0.31873 0.31884 Eigenvalues --- 0.31920 0.31937 0.32024 0.32045 0.32073 Eigenvalues --- 0.32119 0.32138 0.32259 0.32404 0.32978 Eigenvalues --- 0.33197 0.33243 0.33289 0.33333 0.36128 Eigenvalues --- 0.36419 0.38511 0.43111 0.44398 0.44422 Eigenvalues --- 0.49064 0.49853 0.50223 0.50286 0.52396 Eigenvalues --- 0.56071 0.56420 0.56493 0.59673 1.00473 RFO step: Lambda=-1.73520737D-03 EMin= 1.80241314D-03 Quartic linear search produced a step of 0.57720. Iteration 1 RMS(Cart)= 0.14623550 RMS(Int)= 0.00643338 Iteration 2 RMS(Cart)= 0.01360906 RMS(Int)= 0.00010743 Iteration 3 RMS(Cart)= 0.00012168 RMS(Int)= 0.00006746 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72057 0.00025 0.00512 0.00273 0.00785 2.72842 R2 2.88518 -0.00011 -0.00246 -0.00194 -0.00441 2.88077 R3 2.06733 0.00024 0.00264 0.00155 0.00420 2.07152 R4 2.06582 0.00056 0.00175 0.00254 0.00429 2.07011 R5 2.56806 0.00013 -0.00192 -0.00062 -0.00254 2.56552 R6 2.79640 -0.00022 0.01237 0.00674 0.01911 2.81551 R7 2.30126 -0.00021 -0.00363 -0.00119 -0.00482 2.29644 R8 2.65648 -0.00188 0.00208 -0.00215 -0.00007 2.65641 R9 2.65836 -0.00276 0.00014 -0.00485 -0.00471 2.65365 R10 2.62217 -0.00158 -0.00003 -0.00247 -0.00250 2.61967 R11 2.04954 0.00051 0.00118 0.00197 0.00316 2.05270 R12 2.66544 -0.00163 0.00154 -0.00164 -0.00010 2.66534 R13 2.05384 0.00050 0.00080 0.00204 0.00284 2.05667 R14 2.66579 -0.00199 0.00175 -0.00256 -0.00081 2.66497 R15 2.62658 -0.00076 -0.00148 -0.00201 -0.00349 2.62309 R16 2.62455 -0.00148 -0.00009 -0.00230 -0.00239 2.62215 R17 2.05372 0.00057 0.00090 0.00241 0.00331 2.05703 R18 2.04731 0.00077 0.00144 0.00321 0.00466 2.05196 R19 1.91199 0.00009 0.00011 0.00015 0.00027 1.91226 R20 1.91198 0.00012 0.00005 0.00022 0.00027 1.91225 R21 2.76898 0.00012 -0.00084 -0.00007 -0.00091 2.76807 R22 2.06842 0.00048 0.00152 0.00215 0.00367 2.07209 R23 2.09091 0.00021 -0.00074 0.00040 -0.00034 2.09057 R24 2.78909 -0.00010 0.00306 0.00102 0.00408 2.79317 R25 2.77947 -0.00211 0.00323 -0.00646 -0.00323 2.77624 R26 2.89773 -0.00074 0.00022 -0.00341 -0.00319 2.89454 R27 2.09016 -0.00047 -0.00044 -0.00230 -0.00274 2.08741 R28 2.06730 0.00050 0.00259 0.00268 0.00527 2.07257 R29 2.06269 0.00125 0.00021 0.00471 0.00492 2.06761 R30 2.07110 0.00063 0.00091 0.00260 0.00351 2.07461 R31 2.06766 0.00050 0.00159 0.00222 0.00381 2.07146 R32 2.88805 0.00009 -0.00078 -0.00003 -0.00081 2.88724 R33 2.07026 0.00054 0.00075 0.00210 0.00285 2.07311 R34 2.09707 0.00005 0.00032 0.00020 0.00052 2.09759 R35 2.07004 0.00042 0.00113 0.00177 0.00290 2.07294 R36 2.06563 0.00106 0.00053 0.00413 0.00466 2.07029 R37 2.06791 0.00058 0.00195 0.00269 0.00464 2.07255 A1 1.85824 0.00007 0.00194 0.00000 0.00193 1.86017 A2 1.89626 0.00034 -0.00049 0.00518 0.00470 1.90095 A3 1.92507 -0.00051 -0.00388 -0.00831 -0.01218 1.91288 A4 1.97779 -0.00038 -0.00051 -0.00225 -0.00277 1.97502 A5 1.92871 0.00034 0.00123 0.00293 0.00416 1.93288 A6 1.87782 0.00011 0.00148 0.00211 0.00359 1.88141 A7 2.01752 0.00075 -0.00074 0.00288 0.00214 2.01965 A8 1.96367 -0.00026 0.00604 -0.00115 0.00486 1.96853 A9 2.13697 0.00131 -0.00872 0.00332 -0.00543 2.13154 A10 2.18253 -0.00105 0.00269 -0.00210 0.00057 2.18310 A11 2.06207 0.00064 -0.00318 0.00252 -0.00066 2.06141 A12 2.15280 -0.00132 0.00275 -0.00544 -0.00269 2.15011 A13 2.06832 0.00069 0.00043 0.00292 0.00335 2.07166 A14 2.11342 -0.00051 0.00104 -0.00213 -0.00110 2.11232 A15 2.06413 0.00053 -0.00297 0.00178 -0.00119 2.06294 A16 2.10563 -0.00002 0.00194 0.00035 0.00229 2.10792 A17 2.10074 0.00010 -0.00190 0.00039 -0.00151 2.09923 A18 2.09583 0.00007 0.00267 0.00148 0.00415 2.09998 A19 2.08660 -0.00017 -0.00077 -0.00186 -0.00263 2.08397 A20 2.07128 -0.00011 0.00091 -0.00016 0.00073 2.07201 A21 2.10482 0.00021 0.00023 0.00129 0.00150 2.10631 A22 2.10589 -0.00009 -0.00102 -0.00073 -0.00177 2.10412 A23 2.10425 0.00008 0.00041 0.00045 0.00086 2.10511 A24 2.08539 -0.00017 -0.00140 -0.00188 -0.00328 2.08211 A25 2.09353 0.00009 0.00099 0.00143 0.00243 2.09596 A26 2.10836 -0.00026 -0.00086 -0.00146 -0.00233 2.10603 A27 2.08211 0.00039 -0.00023 0.00215 0.00193 2.08403 A28 2.09272 -0.00013 0.00109 -0.00069 0.00040 2.09312 A29 2.02253 0.00006 0.00224 0.00305 0.00521 2.02773 A30 2.02112 0.00012 0.00178 0.00334 0.00504 2.02616 A31 1.95988 0.00004 0.00203 0.00284 0.00476 1.96464 A32 1.95501 -0.00061 -0.00828 -0.00749 -0.01587 1.93914 A33 1.86849 0.00011 0.00569 0.00047 0.00626 1.87475 A34 1.91486 0.00022 -0.00470 0.00161 -0.00324 1.91162 A35 1.89324 -0.00001 0.00966 -0.00009 0.00963 1.90287 A36 1.96534 0.00042 -0.00315 0.00541 0.00202 1.96736 A37 1.86181 -0.00012 0.00227 0.00021 0.00248 1.86429 A38 1.95143 0.00197 -0.00531 0.01787 0.01246 1.96389 A39 1.92078 0.00141 0.00787 0.01830 0.02618 1.94696 A40 1.98403 -0.00306 0.00433 -0.01627 -0.01231 1.97173 A41 1.99779 -0.00260 -0.00096 -0.01672 -0.01784 1.97994 A42 1.93358 0.00039 -0.00155 -0.01049 -0.01230 1.92128 A43 1.87914 0.00152 0.00101 0.02277 0.02388 1.90302 A44 1.93067 0.00054 0.00264 -0.00645 -0.00413 1.92654 A45 1.86985 0.00084 -0.00199 0.01368 0.01178 1.88164 A46 1.84441 -0.00048 0.00093 0.00058 0.00159 1.84599 A47 1.97248 -0.00112 -0.00334 -0.01189 -0.01523 1.95725 A48 1.91600 0.00057 0.00001 0.00616 0.00616 1.92215 A49 1.91661 0.00043 0.00155 0.00371 0.00523 1.92184 A50 1.88146 0.00027 0.00143 0.00310 0.00455 1.88601 A51 1.88417 0.00010 -0.00057 -0.00244 -0.00303 1.88114 A52 1.89103 -0.00023 0.00108 0.00169 0.00271 1.89374 A53 2.01295 -0.00326 -0.00051 -0.02149 -0.02203 1.99092 A54 1.86486 0.00098 0.00294 0.00694 0.00987 1.87473 A55 1.93737 0.00093 0.00054 0.00239 0.00285 1.94022 A56 1.88746 0.00093 -0.00319 0.00610 0.00295 1.89041 A57 1.89819 0.00095 -0.00050 0.00310 0.00254 1.90073 A58 1.85573 -0.00034 0.00079 0.00520 0.00593 1.86166 A59 1.90572 0.00050 0.00160 0.00546 0.00706 1.91279 A60 1.96331 -0.00029 -0.00298 -0.00399 -0.00698 1.95633 A61 1.93548 -0.00015 -0.00085 -0.00197 -0.00285 1.93262 A62 1.87401 -0.00007 0.00013 0.00033 0.00047 1.87448 A63 1.89039 -0.00006 0.00205 0.00188 0.00392 1.89432 A64 1.89262 0.00008 0.00028 -0.00146 -0.00123 1.89140 D1 3.12787 0.00039 0.01275 0.02545 0.03819 -3.11712 D2 -1.01951 0.00017 0.01299 0.02567 0.03867 -0.98084 D3 1.03481 0.00021 0.01225 0.02653 0.03878 1.07359 D4 -3.04474 0.00025 -0.06446 -0.06232 -0.12672 3.11173 D5 -0.97149 -0.00005 -0.05376 -0.06642 -0.12018 -1.09167 D6 1.04241 -0.00002 -0.05036 -0.06510 -0.11552 0.92689 D7 1.15497 -0.00001 -0.06484 -0.06741 -0.13218 1.02279 D8 -3.05497 -0.00030 -0.05414 -0.07150 -0.12564 3.10258 D9 -1.04107 -0.00027 -0.05074 -0.07018 -0.12098 -1.16205 D10 -0.95404 -0.00013 -0.06729 -0.07069 -0.13792 -1.09195 D11 1.11921 -0.00042 -0.05658 -0.07479 -0.13138 0.98784 D12 3.13311 -0.00039 -0.05319 -0.07347 -0.12672 3.00639 D13 -3.13819 0.00008 0.00093 0.00611 0.00702 -3.13117 D14 -0.00130 0.00042 -0.00557 0.02177 0.01621 0.01490 D15 3.13795 0.00017 -0.00333 0.00747 0.00413 -3.14110 D16 -0.00448 0.00023 -0.00275 0.01052 0.00775 0.00327 D17 0.00121 -0.00019 0.00332 -0.00869 -0.00536 -0.00415 D18 -3.14122 -0.00013 0.00390 -0.00564 -0.00174 3.14023 D19 -3.14001 0.00005 -0.00114 0.00200 0.00087 -3.13914 D20 -0.00105 0.00003 -0.00052 0.00100 0.00048 -0.00057 D21 0.00238 -0.00001 -0.00169 -0.00089 -0.00259 -0.00021 D22 3.14135 -0.00003 -0.00107 -0.00190 -0.00297 3.13837 D23 3.14012 -0.00007 0.00096 -0.00269 -0.00173 3.13839 D24 0.00050 -0.00002 0.00075 -0.00082 -0.00006 0.00044 D25 -0.00232 -0.00001 0.00154 0.00037 0.00191 -0.00041 D26 3.14126 0.00004 0.00133 0.00224 0.00358 -3.13835 D27 0.00024 -0.00002 -0.00041 -0.00119 -0.00160 -0.00135 D28 -3.13574 -0.00006 -0.00065 -0.00303 -0.00369 -3.13943 D29 -3.13866 0.00000 -0.00103 -0.00016 -0.00119 -3.13985 D30 0.00855 -0.00004 -0.00128 -0.00200 -0.00329 0.00526 D31 -0.00292 0.00006 0.00264 0.00373 0.00637 0.00344 D32 -3.09225 -0.00012 0.00011 -0.00488 -0.00479 -3.09704 D33 3.13309 0.00010 0.00290 0.00557 0.00847 3.14156 D34 0.04376 -0.00007 0.00037 -0.00303 -0.00269 0.04108 D35 0.00298 -0.00007 -0.00279 -0.00425 -0.00705 -0.00406 D36 -3.13279 -0.00010 -0.00288 -0.00554 -0.00842 -3.14121 D37 3.09228 0.00011 -0.00022 0.00442 0.00419 3.09647 D38 -0.04350 0.00008 -0.00030 0.00313 0.00282 -0.04068 D39 -2.77027 -0.00004 -0.00270 -0.00144 -0.00418 -2.77445 D40 -0.42002 0.00023 0.00514 0.01052 0.01569 -0.40434 D41 0.42463 -0.00022 -0.00535 -0.01024 -0.01562 0.40901 D42 2.77488 0.00005 0.00249 0.00173 0.00425 2.77913 D43 -0.00036 0.00004 0.00072 0.00223 0.00294 0.00258 D44 3.13924 0.00000 0.00092 0.00035 0.00127 3.14051 D45 3.13539 0.00007 0.00079 0.00352 0.00431 3.13969 D46 -0.00820 0.00003 0.00100 0.00164 0.00264 -0.00557 D47 -1.28952 -0.00134 -0.00359 -0.07177 -0.07526 -1.36478 D48 2.77121 0.00010 -0.01140 -0.07825 -0.08985 2.68136 D49 2.93510 -0.00111 -0.01190 -0.06785 -0.07956 2.85555 D50 0.71265 0.00033 -0.01970 -0.07433 -0.09415 0.61849 D51 0.87864 -0.00120 -0.01906 -0.07129 -0.09018 0.78846 D52 -1.34382 0.00024 -0.02687 -0.07777 -0.10478 -1.44859 D53 2.41744 -0.00040 -0.05368 -0.06436 -0.11808 2.29937 D54 -1.66818 -0.00141 -0.05215 -0.09524 -0.14718 -1.81536 D55 0.34072 -0.00091 -0.05129 -0.08716 -0.13837 0.20236 D56 -1.67779 0.00067 -0.04392 -0.03793 -0.08205 -1.75984 D57 0.51978 -0.00035 -0.04239 -0.06881 -0.11116 0.40862 D58 2.52868 0.00015 -0.04153 -0.06073 -0.10234 2.42634 D59 -2.98698 0.00060 0.01683 0.01844 0.03529 -2.95169 D60 -0.88870 0.00045 0.01459 0.01777 0.03230 -0.85640 D61 1.12756 0.00109 0.01747 0.02915 0.04661 1.17417 D62 1.09201 -0.00081 0.01432 -0.00774 0.00663 1.09864 D63 -3.09290 -0.00095 0.01207 -0.00841 0.00364 -3.08926 D64 -1.07664 -0.00031 0.01495 0.00297 0.01795 -1.05869 D65 1.20769 -0.00102 -0.03634 -0.11348 -0.14976 1.05793 D66 -2.97450 -0.00102 -0.03674 -0.11311 -0.14983 -3.12433 D67 -0.89719 -0.00070 -0.03447 -0.10501 -0.13943 -1.03661 D68 -0.99139 0.00006 -0.03569 -0.08056 -0.11629 -1.10767 D69 1.10960 0.00006 -0.03609 -0.08020 -0.11635 0.99325 D70 -3.09627 0.00038 -0.03382 -0.07209 -0.10595 3.08097 D71 -2.99356 -0.00011 -0.03705 -0.08555 -0.12260 -3.11615 D72 -0.89257 -0.00012 -0.03745 -0.08519 -0.12266 -1.01523 D73 1.18475 0.00021 -0.03518 -0.07708 -0.11226 1.07249 D74 2.97548 0.00026 0.01818 0.05109 0.06927 3.04475 D75 -1.22910 0.00033 0.01754 0.05264 0.07015 -1.15895 D76 0.89379 0.00011 0.01517 0.04652 0.06169 0.95548 D77 0.88961 0.00043 0.01707 0.05160 0.06868 0.95829 D78 2.96821 0.00049 0.01643 0.05315 0.06956 3.03777 D79 -1.19208 0.00028 0.01406 0.04703 0.06110 -1.13098 D80 -1.11869 -0.00016 0.01810 0.04065 0.05877 -1.05993 D81 0.95991 -0.00010 0.01746 0.04219 0.05965 1.01956 D82 3.08281 -0.00031 0.01509 0.03608 0.05119 3.13399 Item Value Threshold Converged? Maximum Force 0.003256 0.000450 NO RMS Force 0.000747 0.000300 NO Maximum Displacement 0.622011 0.001800 NO RMS Displacement 0.151459 0.001200 NO Predicted change in Energy=-1.002376D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008378 -0.441961 -0.104827 2 8 0 0.072107 -0.284817 1.328155 3 6 0 1.321514 -0.334297 1.856980 4 6 0 1.327515 -0.179455 3.338805 5 6 0 2.565824 -0.213174 4.003245 6 6 0 2.641471 -0.078010 5.380832 7 6 0 1.468242 0.098487 6.143538 8 6 0 0.225478 0.129778 5.477697 9 6 0 0.159252 -0.005608 4.098322 10 1 0 -0.803724 0.019118 3.597182 11 1 0 -0.685945 0.265869 6.057085 12 7 0 1.537961 0.287354 7.516941 13 1 0 0.696274 0.080762 8.039314 14 1 0 2.372468 -0.059660 7.972088 15 1 0 3.606559 -0.103822 5.883258 16 1 0 3.464027 -0.351086 3.408157 17 8 0 2.310066 -0.485044 1.166464 18 6 0 -1.482284 -0.318267 -0.473901 19 7 0 -1.673928 -0.423305 -1.922305 20 6 0 -1.332836 0.828270 -2.630786 21 6 0 -0.424857 0.612884 -3.845432 22 1 0 -0.888825 -0.031720 -4.597993 23 1 0 -0.192230 1.575745 -4.318754 24 1 0 0.514952 0.141907 -3.534735 25 1 0 -2.254767 1.358704 -2.928864 26 1 0 -0.812628 1.500996 -1.938186 27 6 0 -3.014955 -0.922971 -2.254431 28 6 0 -3.191969 -1.303678 -3.723477 29 1 0 -4.180052 -1.757194 -3.869495 30 1 0 -3.130267 -0.432667 -4.385117 31 1 0 -2.427352 -2.026899 -4.031961 32 1 0 -3.193262 -1.816186 -1.642972 33 1 0 -3.797308 -0.186001 -1.977136 34 1 0 -2.013908 -1.141704 0.017669 35 1 0 -1.890596 0.621084 -0.055859 36 1 0 0.620770 0.318621 -0.581636 37 1 0 0.381621 -1.425365 -0.389142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443818 0.000000 3 C 2.372529 1.357616 0.000000 4 C 3.702988 2.372733 1.489904 0.000000 5 C 4.853361 3.657849 2.483834 1.405712 0.000000 6 C 6.103001 4.802977 3.771671 2.430359 1.386267 7 C 6.443179 5.028322 4.310847 2.821982 2.425422 8 C 5.616596 4.173022 3.811331 2.425895 2.787264 9 C 4.229062 2.785566 2.546075 1.404253 2.417377 10 H 3.814451 2.451110 2.769447 2.156008 3.401867 11 H 6.239334 4.820859 4.693716 3.411947 3.875789 12 N 7.811173 6.385702 5.698110 4.209397 3.695009 13 H 8.191264 6.750028 6.227716 4.749838 4.457742 14 H 8.429184 7.034500 6.210835 4.751167 3.976514 15 H 7.002805 5.768368 4.635241 3.416724 2.151636 16 H 4.940336 3.979437 2.645145 2.144516 1.086241 17 O 2.644471 2.252709 1.215226 2.403717 2.861232 18 C 1.524439 2.380054 3.646169 4.738244 6.036808 19 N 2.465285 3.692331 4.823234 6.061963 7.289156 20 C 3.122201 4.345807 5.342020 6.612789 7.764954 21 C 3.908744 5.274357 6.038582 7.437195 8.439685 22 H 4.596958 6.008884 6.829629 8.241769 9.270859 23 H 4.675694 5.951399 6.639230 8.001784 8.947779 24 H 3.518387 4.901623 5.472468 6.928859 7.820058 25 H 4.032845 5.122276 6.209697 7.381215 8.588540 26 H 2.789822 3.826339 4.725056 5.937235 7.046483 27 C 3.727153 4.772013 6.004598 7.119982 8.414713 28 C 4.896165 6.100103 7.242426 8.459635 9.697608 29 H 5.771085 6.874905 8.067490 9.207722 10.481931 30 H 5.297844 6.551224 7.667581 8.921597 10.141905 31 H 4.877073 6.165468 7.183212 8.475864 9.632546 32 H 3.794452 4.672828 5.901598 6.923468 8.222924 33 H 4.234034 5.089900 6.397248 7.383974 8.732419 34 H 2.127627 2.608273 3.893586 4.808427 6.141736 35 H 2.162223 2.566780 3.858673 4.745614 6.085392 36 H 1.096202 2.076649 2.619961 4.014651 5.008710 37 H 1.095453 2.084648 2.668126 4.042845 5.053040 6 7 8 9 10 6 C 0.000000 7 C 1.410440 0.000000 8 C 2.426846 1.410242 0.000000 9 C 2.794904 2.430473 1.387585 0.000000 10 H 3.880749 3.413511 2.146588 1.085852 0.000000 11 H 3.412810 2.162409 1.088533 2.150537 2.475052 12 N 2.431911 1.388081 2.430218 3.697787 4.573834 13 H 3.297958 2.047002 2.604982 3.978350 4.688958 14 H 2.605246 2.046028 3.296579 4.461761 5.406866 15 H 1.088344 2.163579 3.413320 3.883242 4.969090 16 H 2.154672 3.415784 3.873296 3.393703 4.287946 17 O 4.246928 5.081381 4.828068 3.667649 3.982243 18 C 7.165262 7.257395 6.207955 4.868020 4.141013 19 N 8.489859 8.671984 7.659874 6.307374 5.605152 20 C 8.989020 9.239446 8.286358 6.942807 6.302560 21 C 9.746982 10.179781 9.358262 7.989177 7.475868 22 H 10.584993 10.997873 10.138406 8.759283 8.195775 23 H 10.239469 10.695747 9.911395 8.571545 8.090677 24 H 9.168303 9.725205 9.017088 7.642764 7.253842 25 H 9.751325 9.887234 8.850544 7.554480 6.818305 26 H 8.245731 8.513734 7.612701 6.297129 5.730300 27 C 9.539725 9.574356 8.449526 7.160629 6.326013 28 C 10.882082 11.001891 9.919442 8.607915 7.813165 29 H 11.615567 11.645068 10.504255 9.240331 8.384876 30 H 11.349559 11.501346 10.433238 9.108899 8.326704 31 H 10.867005 11.101067 10.105561 8.767989 8.063881 32 H 9.295116 9.274983 8.135016 6.890573 6.044621 33 H 9.777997 9.682576 8.476854 7.252454 6.330611 34 H 7.181053 7.154698 6.036839 4.760784 3.952843 35 H 7.112382 7.070179 5.944695 4.674595 3.858544 36 H 6.308056 6.781934 6.075149 4.713823 4.425088 37 H 6.341521 6.795497 6.071462 4.711952 4.402539 11 12 13 14 15 11 H 0.000000 12 N 2.660339 0.000000 13 H 2.423639 1.011925 0.000000 14 H 3.623133 1.011918 1.683409 0.000000 15 H 4.311900 2.664777 3.626625 2.426549 0.000000 16 H 4.961826 4.582515 5.412445 4.701690 2.491502 17 O 5.784300 6.443703 7.082409 6.819190 4.906564 18 C 6.605236 8.564007 8.796599 9.287664 8.145906 19 N 8.069804 9.996031 10.252111 10.696007 9.429339 20 C 8.730055 10.559850 10.887014 11.266704 9.887131 21 C 9.912035 11.535257 11.949363 12.162694 10.555255 22 H 10.661164 12.359723 12.736826 12.986291 11.404837 23 H 10.469841 12.030677 12.479834 12.661635 11.015117 24 H 9.667499 11.099877 11.575631 11.657528 9.915494 25 H 9.187098 11.164561 11.429903 11.927020 10.683989 26 H 8.091103 9.818230 10.190405 10.525873 9.125768 27 C 8.713146 10.847748 10.988261 11.591001 10.523185 28 C 10.217779 12.298399 12.465887 13.011409 11.830004 29 H 10.716276 12.904526 12.999091 13.639656 12.588930 30 H 10.747197 12.805068 13.010477 13.532174 12.285458 31 H 10.491813 12.428058 12.645748 13.076907 11.765113 32 H 8.361367 10.522042 10.605355 11.247759 10.286588 33 H 8.627483 10.900765 10.981471 11.707653 10.798602 34 H 6.341868 8.420040 8.554899 9.147890 8.189749 35 H 6.240629 8.319477 8.515614 9.115101 8.125105 36 H 6.766307 8.150410 8.624561 8.739435 7.133600 37 H 6.749356 8.171700 8.567747 8.702803 7.175633 16 17 18 19 20 16 H 0.000000 17 O 2.524828 0.000000 18 C 6.287881 4.135279 0.000000 19 N 7.403892 5.041480 1.464799 0.000000 20 C 7.801897 5.423526 2.447250 1.478083 0.000000 21 C 8.286568 5.814152 3.654096 2.516403 1.531726 22 H 9.118539 6.608130 4.176415 2.815854 2.192404 23 H 8.762765 6.371496 4.475982 3.454649 2.170009 24 H 7.559354 5.071172 3.683669 2.776795 2.168534 25 H 8.705505 6.403813 3.071775 2.127461 1.104612 26 H 7.092487 4.830573 2.429462 2.108323 1.096755 27 C 8.623755 6.344301 2.425909 1.469124 2.457237 28 C 9.801526 7.406354 3.801816 2.514702 3.032417 29 H 10.647691 8.312695 4.569303 3.442596 4.040503 30 H 10.209137 7.773032 4.245768 2.861198 2.810409 31 H 9.637015 7.200283 4.058617 2.754961 3.363517 32 H 8.484098 6.320719 2.556938 2.080029 3.380844 33 H 9.041881 6.875440 2.763430 2.137303 2.744017 34 H 6.490628 4.521912 1.096501 2.096469 3.370307 35 H 6.451086 4.512556 1.106281 2.149724 2.642777 36 H 4.944802 2.560363 2.200015 2.759255 2.876687 37 H 5.007473 2.650097 2.169560 2.753179 3.611537 21 22 23 24 25 21 C 0.000000 22 H 1.094134 0.000000 23 H 1.097839 1.774025 0.000000 24 H 1.096172 1.769535 1.780641 0.000000 25 H 2.178283 2.566139 2.496590 3.085291 0.000000 26 H 2.139322 3.070765 2.461216 2.481645 1.755407 27 C 3.405693 3.287407 4.297998 3.902997 2.497757 28 C 3.368233 2.772567 4.200460 3.983291 2.932241 29 H 4.440646 3.786838 5.216612 5.075600 3.781578 30 H 2.950199 2.286949 3.559520 3.786938 2.469046 31 H 3.318619 2.582285 4.249360 3.688917 3.564957 32 H 4.291302 4.150530 5.260342 4.600407 3.551650 33 H 3.937280 3.918159 4.645806 4.596654 2.381456 34 H 4.530697 4.878752 5.432090 4.545588 3.871965 35 H 4.063167 4.696880 4.687013 4.256624 2.988454 36 H 3.439810 4.304967 4.025839 2.960274 3.854862 37 H 4.092775 4.612018 4.977732 3.516941 4.599105 26 27 28 29 30 26 H 0.000000 27 C 3.290269 0.000000 28 C 4.088364 1.527864 0.000000 29 H 5.068067 2.159123 1.096953 0.000000 30 H 3.885611 2.189411 1.095552 1.766999 0.000000 31 H 4.408772 2.173372 1.096746 1.780757 1.777746 32 H 4.093686 1.097045 2.142701 2.436112 3.072044 33 H 3.428672 1.109998 2.159941 2.489210 2.510809 34 H 3.500330 2.492464 3.925587 4.492333 4.597120 35 H 2.340815 2.912388 4.341623 5.043970 4.624894 36 H 2.300623 4.190261 5.200000 6.177938 5.394551 37 H 3.519852 3.907483 4.889084 5.747333 5.411711 31 32 33 34 35 31 H 0.000000 32 H 2.517596 0.000000 33 H 3.080259 1.770322 0.000000 34 H 4.165815 2.145583 2.841326 0.000000 35 H 4.807214 3.186871 2.824578 1.768625 0.000000 36 H 5.166939 4.497852 4.660631 3.071359 2.583580 37 H 4.639214 3.808492 4.639094 2.446327 3.076037 36 37 36 H 0.000000 37 H 1.770801 0.000000 Stoichiometry C13H20N2O2 Framework group C1[X(C13H20N2O2)] Deg. of freedom 105 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 -1.301844 0.457343 -0.273660 2 8 0 0.056204 -0.003019 -0.105186 3 6 0 1.023436 0.926909 -0.312113 4 6 0 2.397733 0.379349 -0.135191 5 6 0 3.486308 1.248735 -0.322799 6 6 0 4.790610 0.802537 -0.176369 7 6 0 5.048239 -0.540879 0.167435 8 6 0 3.956566 -1.414104 0.353207 9 6 0 2.654237 -0.958641 0.205272 10 1 0 1.821999 -1.640935 0.349939 11 1 0 4.144570 -2.452795 0.619065 12 7 0 6.348364 -0.983931 0.367803 13 1 0 6.498129 -1.981184 0.283851 14 1 0 7.076898 -0.442807 -0.079859 15 1 0 5.624809 1.486122 -0.322373 16 1 0 3.278668 2.281191 -0.588956 17 8 0 0.762150 2.077107 -0.604598 18 6 0 -2.205567 -0.729761 0.039357 19 7 0 -3.618761 -0.358200 -0.062918 20 6 0 -4.094786 0.388983 1.120234 21 6 0 -4.872760 1.659947 0.765848 22 1 0 -5.769029 1.444024 0.176606 23 1 0 -5.184316 2.179838 1.681216 24 1 0 -4.241375 2.337064 0.178942 25 1 0 -4.705471 -0.269005 1.763882 26 1 0 -3.231104 0.683082 1.728864 27 6 0 -4.460023 -1.518822 -0.384722 28 6 0 -5.896700 -1.161546 -0.762455 29 1 0 -6.428673 -2.065904 -1.082530 30 1 0 -6.451119 -0.736770 0.081594 31 1 0 -5.912970 -0.437546 -1.586112 32 1 0 -3.997618 -2.033533 -1.236052 33 1 0 -4.478843 -2.245179 0.454412 34 1 0 -1.987297 -1.511704 -0.697692 35 1 0 -1.943076 -1.142857 1.031479 36 1 0 -1.471224 1.314503 0.388343 37 1 0 -1.449701 0.796309 -1.304804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3783395 0.1421727 0.1332286 Standard basis: 6-31G(d) (6D, 7F) There are 295 symmetry adapted cartesian basis functions of A symmetry. There are 295 symmetry adapted basis functions of A symmetry. 295 basis functions, 556 primitive gaussians, 295 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1152.6934376508 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 295 RedAO= T EigKep= 4.13D-04 NBF= 295 NBsUse= 295 1.00D-06 EigRej= -1.00D+00 NBFU= 295 Initial guess from the checkpoint file: "/scratch/webmo-13362/379051/Gau-18341.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.012462 -0.001269 0.002140 Ang= -1.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=966372062. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.386244840 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0096 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 0.001784004 0.000038058 0.001704280 2 8 -0.001484837 -0.000287171 0.000645488 3 6 -0.003288759 0.001352737 0.003788272 4 6 0.001266162 -0.000567015 -0.003478259 5 6 -0.001029382 -0.000046452 -0.001723033 6 6 -0.001308085 0.000238097 0.000516916 7 6 -0.000524139 -0.000503380 -0.001119317 8 6 0.000921248 0.000132070 0.000942171 9 6 0.000105224 -0.000228650 -0.001576043 10 1 0.000732130 -0.000003551 0.000510979 11 1 0.000387563 0.000005237 -0.000420009 12 7 0.000231078 -0.000083044 0.000468973 13 1 0.000224490 0.000058222 -0.000230822 14 1 -0.000205842 0.000114089 -0.000097502 15 1 -0.000320597 0.000049702 -0.000452018 16 1 -0.000277100 0.000078491 0.000646745 17 8 0.004579688 -0.000648777 0.000082156 18 6 0.000033466 -0.000190990 -0.000258996 19 7 -0.001029693 0.000520164 0.000318708 20 6 -0.000147430 -0.001183529 -0.000334340 21 6 0.000339329 0.000338712 0.000181973 22 1 0.000375996 0.000241002 0.000442639 23 1 0.000341782 -0.000511686 0.000022564 24 1 -0.000431824 0.000332193 -0.000551389 25 1 0.000754656 -0.000032743 -0.000166396 26 1 -0.000860228 -0.000511289 0.000787561 27 6 0.000375266 0.000570875 0.000717257 28 6 0.000020921 -0.000441553 -0.000757652 29 1 0.000560450 0.000156532 -0.000083517 30 1 -0.000196349 -0.000698934 0.000127251 31 1 -0.000812708 0.000658386 0.000276444 32 1 0.000371851 0.000658955 0.000059029 33 1 0.000078704 -0.000490633 0.000038540 34 1 -0.000442232 0.000852657 -0.000907033 35 1 0.000127220 -0.000368314 0.000279566 36 1 -0.001143268 -0.000754529 -0.000077948 37 1 -0.000108754 0.001156063 -0.000323234 ------------------------------------------------------------------- Cartesian Forces: Max 0.004579688 RMS 0.000961523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006056925 RMS 0.000836811 Search for a local minimum. Step number 5 out of a maximum of 193 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 4 5 DE= -8.16D-04 DEPred=-1.00D-03 R= 8.14D-01 TightC=F SS= 1.41D+00 RLast= 6.88D-01 DXNew= 2.1819D+00 2.0648D+00 Trust test= 8.14D-01 RLast= 6.88D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00200 0.00253 0.00307 0.00517 0.00834 Eigenvalues --- 0.00938 0.01442 0.01979 0.02032 0.02385 Eigenvalues --- 0.02423 0.02555 0.02574 0.02736 0.02819 Eigenvalues --- 0.02826 0.02832 0.02836 0.02837 0.02839 Eigenvalues --- 0.02842 0.03960 0.04048 0.04106 0.04611 Eigenvalues --- 0.05287 0.05379 0.05396 0.05413 0.05508 Eigenvalues --- 0.05542 0.05574 0.05615 0.05645 0.09105 Eigenvalues --- 0.09590 0.09652 0.11253 0.12699 0.13017 Eigenvalues --- 0.13120 0.13453 0.15696 0.15799 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16014 0.16047 0.17592 Eigenvalues --- 0.19444 0.20985 0.21880 0.21944 0.22071 Eigenvalues --- 0.22925 0.23977 0.24347 0.24940 0.24987 Eigenvalues --- 0.25539 0.26056 0.28088 0.28557 0.29026 Eigenvalues --- 0.29716 0.31792 0.31820 0.31876 0.31893 Eigenvalues --- 0.31930 0.31938 0.32020 0.32066 0.32073 Eigenvalues --- 0.32120 0.32236 0.32340 0.32584 0.32990 Eigenvalues --- 0.33207 0.33250 0.33302 0.33438 0.36175 Eigenvalues --- 0.36705 0.38637 0.42954 0.44400 0.44428 Eigenvalues --- 0.49283 0.49834 0.50278 0.50328 0.53210 Eigenvalues --- 0.56004 0.56283 0.56429 0.58100 1.01267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.17908384D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.90007 0.09993 Iteration 1 RMS(Cart)= 0.05495606 RMS(Int)= 0.00150713 Iteration 2 RMS(Cart)= 0.00213247 RMS(Int)= 0.00001072 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00001048 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72842 -0.00152 -0.00078 -0.00082 -0.00160 2.72682 R2 2.88077 0.00047 0.00044 0.00004 0.00048 2.88125 R3 2.07152 -0.00115 -0.00042 -0.00161 -0.00202 2.06950 R4 2.07011 -0.00099 -0.00043 -0.00112 -0.00155 2.06856 R5 2.56552 0.00054 0.00025 0.00026 0.00052 2.56604 R6 2.81551 -0.00606 -0.00191 -0.00463 -0.00654 2.80897 R7 2.29644 0.00376 0.00048 0.00189 0.00238 2.29882 R8 2.65641 -0.00226 0.00001 -0.00407 -0.00406 2.65235 R9 2.65365 -0.00128 0.00047 -0.00403 -0.00356 2.65009 R10 2.61967 -0.00034 0.00025 -0.00168 -0.00143 2.61823 R11 2.05270 -0.00059 -0.00032 -0.00041 -0.00072 2.05198 R12 2.66534 -0.00116 0.00001 -0.00232 -0.00231 2.66304 R13 2.05667 -0.00049 -0.00028 -0.00018 -0.00046 2.05621 R14 2.66497 -0.00150 0.00008 -0.00312 -0.00304 2.66193 R15 2.62309 0.00016 0.00035 -0.00087 -0.00053 2.62257 R16 2.62215 -0.00008 0.00024 -0.00115 -0.00092 2.62124 R17 2.05703 -0.00055 -0.00033 -0.00015 -0.00048 2.05655 R18 2.05196 -0.00089 -0.00047 -0.00061 -0.00107 2.05089 R19 1.91226 -0.00032 -0.00003 -0.00049 -0.00052 1.91174 R20 1.91225 -0.00025 -0.00003 -0.00036 -0.00039 1.91186 R21 2.76807 -0.00101 0.00009 -0.00286 -0.00277 2.76530 R22 2.07209 -0.00083 -0.00037 -0.00090 -0.00126 2.07083 R23 2.09057 -0.00025 0.00003 -0.00075 -0.00072 2.08985 R24 2.79317 -0.00122 -0.00041 -0.00172 -0.00213 2.79105 R25 2.77624 -0.00059 0.00032 -0.00274 -0.00242 2.77382 R26 2.89454 0.00023 0.00032 -0.00036 -0.00004 2.89450 R27 2.08741 -0.00060 0.00027 -0.00258 -0.00230 2.08511 R28 2.07257 -0.00022 -0.00053 0.00135 0.00083 2.07339 R29 2.06761 -0.00061 -0.00049 0.00019 -0.00030 2.06731 R30 2.07461 -0.00039 -0.00035 0.00030 -0.00005 2.07457 R31 2.07146 -0.00067 -0.00038 -0.00041 -0.00079 2.07067 R32 2.88724 0.00055 0.00008 0.00148 0.00156 2.88881 R33 2.07311 -0.00056 -0.00029 -0.00042 -0.00070 2.07241 R34 2.09759 -0.00037 -0.00005 -0.00083 -0.00088 2.09671 R35 2.07294 -0.00056 -0.00029 -0.00041 -0.00070 2.07224 R36 2.07029 -0.00065 -0.00047 0.00000 -0.00047 2.06982 R37 2.07255 -0.00108 -0.00046 -0.00126 -0.00173 2.07082 A1 1.86017 0.00028 -0.00019 0.00295 0.00276 1.86293 A2 1.90095 0.00043 -0.00047 0.00520 0.00474 1.90569 A3 1.91288 0.00009 0.00122 -0.00001 0.00120 1.91408 A4 1.97502 -0.00097 0.00028 -0.00916 -0.00889 1.96613 A5 1.93288 0.00022 -0.00042 0.00290 0.00248 1.93535 A6 1.88141 -0.00003 -0.00036 -0.00159 -0.00196 1.87945 A7 2.01965 0.00038 -0.00021 0.00217 0.00196 2.02161 A8 1.96853 -0.00254 -0.00049 -0.00701 -0.00750 1.96103 A9 2.13154 0.00435 0.00054 0.01327 0.01381 2.14535 A10 2.18310 -0.00181 -0.00006 -0.00624 -0.00630 2.17680 A11 2.06141 0.00050 0.00007 0.00216 0.00223 2.06364 A12 2.15011 -0.00090 0.00027 -0.00453 -0.00426 2.14585 A13 2.07166 0.00040 -0.00033 0.00236 0.00203 2.07369 A14 2.11232 -0.00045 0.00011 -0.00247 -0.00236 2.10996 A15 2.06294 0.00062 0.00012 0.00314 0.00326 2.06620 A16 2.10792 -0.00017 -0.00023 -0.00067 -0.00090 2.10702 A17 2.09923 0.00052 0.00015 0.00174 0.00189 2.10112 A18 2.09998 -0.00051 -0.00041 -0.00115 -0.00156 2.09842 A19 2.08397 -0.00001 0.00026 -0.00059 -0.00032 2.08365 A20 2.07201 -0.00029 -0.00007 -0.00084 -0.00092 2.07110 A21 2.10631 -0.00008 -0.00015 0.00021 0.00006 2.10637 A22 2.10412 0.00037 0.00018 0.00066 0.00084 2.10495 A23 2.10511 -0.00016 -0.00009 -0.00011 -0.00020 2.10491 A24 2.08211 0.00023 0.00033 -0.00011 0.00022 2.08233 A25 2.09596 -0.00007 -0.00024 0.00022 -0.00002 2.09594 A26 2.10603 -0.00002 0.00023 -0.00067 -0.00044 2.10559 A27 2.08403 0.00013 -0.00019 0.00146 0.00126 2.08530 A28 2.09312 -0.00011 -0.00004 -0.00079 -0.00083 2.09229 A29 2.02773 -0.00012 -0.00052 0.00118 0.00066 2.02839 A30 2.02616 0.00007 -0.00050 0.00220 0.00170 2.02786 A31 1.96464 0.00004 -0.00048 0.00185 0.00138 1.96602 A32 1.93914 -0.00129 0.00159 -0.01068 -0.00909 1.93005 A33 1.87475 0.00143 -0.00063 0.01195 0.01132 1.88607 A34 1.91162 -0.00012 0.00032 -0.00277 -0.00245 1.90917 A35 1.90287 -0.00047 -0.00096 -0.00165 -0.00258 1.90029 A36 1.96736 0.00090 -0.00020 0.00491 0.00470 1.97206 A37 1.86429 -0.00038 -0.00025 -0.00090 -0.00115 1.86314 A38 1.96389 -0.00077 -0.00125 0.00282 0.00151 1.96540 A39 1.94696 -0.00035 -0.00262 0.00943 0.00677 1.95373 A40 1.97173 0.00134 0.00123 0.00470 0.00592 1.97765 A41 1.97994 0.00073 0.00178 -0.00267 -0.00087 1.97907 A42 1.92128 0.00027 0.00123 0.00146 0.00272 1.92400 A43 1.90302 -0.00118 -0.00239 -0.00325 -0.00565 1.89737 A44 1.92654 -0.00031 0.00041 0.00087 0.00131 1.92784 A45 1.88164 0.00045 -0.00118 0.00521 0.00402 1.88566 A46 1.84599 -0.00003 -0.00016 -0.00154 -0.00171 1.84428 A47 1.95725 -0.00007 0.00152 -0.00551 -0.00398 1.95327 A48 1.92215 0.00052 -0.00062 0.00560 0.00499 1.92714 A49 1.92184 0.00041 -0.00052 0.00371 0.00319 1.92503 A50 1.88601 -0.00015 -0.00045 0.00143 0.00098 1.88699 A51 1.88114 -0.00026 0.00030 -0.00327 -0.00296 1.87818 A52 1.89374 -0.00050 -0.00027 -0.00214 -0.00242 1.89132 A53 1.99092 0.00103 0.00220 -0.00266 -0.00047 1.99045 A54 1.87473 -0.00077 -0.00099 -0.00363 -0.00462 1.87011 A55 1.94022 -0.00008 -0.00028 0.00392 0.00364 1.94386 A56 1.89041 -0.00002 -0.00029 -0.00012 -0.00042 1.88999 A57 1.90073 -0.00024 -0.00025 0.00288 0.00263 1.90336 A58 1.86166 0.00001 -0.00059 -0.00049 -0.00107 1.86059 A59 1.91279 0.00014 -0.00071 0.00304 0.00233 1.91512 A60 1.95633 0.00048 0.00070 0.00071 0.00141 1.95774 A61 1.93262 -0.00006 0.00028 -0.00141 -0.00112 1.93151 A62 1.87448 -0.00028 -0.00005 -0.00131 -0.00136 1.87312 A63 1.89432 -0.00014 -0.00039 -0.00041 -0.00080 1.89352 A64 1.89140 -0.00016 0.00012 -0.00069 -0.00056 1.89084 D1 -3.11712 0.00050 -0.00382 0.02305 0.01924 -3.09788 D2 -0.98084 -0.00025 -0.00386 0.01677 0.01291 -0.96793 D3 1.07359 0.00002 -0.00388 0.01787 0.01400 1.08759 D4 3.11173 0.00020 0.01266 -0.01401 -0.00134 3.11039 D5 -1.09167 -0.00023 0.01201 -0.01477 -0.00278 -1.09445 D6 0.92689 0.00004 0.01154 -0.01077 0.00076 0.92766 D7 1.02279 0.00006 0.01321 -0.01702 -0.00379 1.01900 D8 3.10258 -0.00037 0.01256 -0.01778 -0.00523 3.09735 D9 -1.16205 -0.00011 0.01209 -0.01378 -0.00169 -1.16374 D10 -1.09195 0.00061 0.01378 -0.01065 0.00315 -1.08881 D11 0.98784 0.00018 0.01313 -0.01141 0.00171 0.98954 D12 3.00639 0.00044 0.01266 -0.00741 0.00525 3.01164 D13 -3.13117 0.00004 -0.00070 0.00376 0.00309 -3.12808 D14 0.01490 -0.00020 -0.00162 -0.00241 -0.00406 0.01084 D15 -3.14110 -0.00010 -0.00041 -0.00228 -0.00267 3.13941 D16 0.00327 -0.00011 -0.00077 -0.00127 -0.00203 0.00124 D17 -0.00415 0.00017 0.00054 0.00417 0.00469 0.00054 D18 3.14023 0.00016 0.00017 0.00518 0.00534 -3.13762 D19 -3.13914 0.00002 -0.00009 0.00088 0.00079 -3.13835 D20 -0.00057 0.00002 -0.00005 0.00069 0.00065 0.00008 D21 -0.00021 0.00002 0.00026 -0.00009 0.00017 -0.00004 D22 3.13837 0.00002 0.00030 -0.00028 0.00002 3.13839 D23 3.13839 -0.00001 0.00017 -0.00089 -0.00072 3.13767 D24 0.00044 -0.00002 0.00001 -0.00074 -0.00073 -0.00029 D25 -0.00041 -0.00002 -0.00019 0.00012 -0.00007 -0.00048 D26 -3.13835 -0.00003 -0.00036 0.00027 -0.00008 -3.13844 D27 -0.00135 0.00002 0.00016 0.00005 0.00021 -0.00114 D28 -3.13943 0.00003 0.00037 -0.00027 0.00010 -3.13933 D29 -3.13985 0.00002 0.00012 0.00024 0.00036 -3.13949 D30 0.00526 0.00003 0.00033 -0.00009 0.00024 0.00550 D31 0.00344 -0.00006 -0.00064 -0.00004 -0.00068 0.00277 D32 -3.09704 0.00003 0.00048 -0.00066 -0.00018 -3.09722 D33 3.14156 -0.00008 -0.00085 0.00028 -0.00057 3.14099 D34 0.04108 0.00001 0.00027 -0.00034 -0.00007 0.04100 D35 -0.00406 0.00007 0.00070 0.00007 0.00077 -0.00329 D36 -3.14121 0.00008 0.00084 -0.00019 0.00065 -3.14056 D37 3.09647 -0.00003 -0.00042 0.00068 0.00026 3.09673 D38 -0.04068 -0.00002 -0.00028 0.00042 0.00014 -0.04054 D39 -2.77445 -0.00005 0.00042 -0.00302 -0.00260 -2.77705 D40 -0.40434 -0.00005 -0.00157 0.00410 0.00253 -0.40180 D41 0.40901 0.00006 0.00156 -0.00362 -0.00205 0.40696 D42 2.77913 0.00006 -0.00042 0.00350 0.00308 2.78221 D43 0.00258 -0.00003 -0.00029 -0.00011 -0.00040 0.00218 D44 3.14051 -0.00002 -0.00013 -0.00026 -0.00039 3.14012 D45 3.13969 -0.00004 -0.00043 0.00016 -0.00027 3.13942 D46 -0.00557 -0.00003 -0.00026 0.00000 -0.00026 -0.00582 D47 -1.36478 0.00099 0.00752 0.00021 0.00773 -1.35705 D48 2.68136 0.00010 0.00898 -0.01643 -0.00742 2.67394 D49 2.85555 0.00031 0.00795 -0.00705 0.00088 2.85642 D50 0.61849 -0.00059 0.00941 -0.02369 -0.01427 0.60422 D51 0.78846 0.00053 0.00901 -0.00787 0.00112 0.78958 D52 -1.44859 -0.00036 0.01047 -0.02451 -0.01403 -1.46262 D53 2.29937 -0.00055 0.01180 -0.10476 -0.09296 2.20641 D54 -1.81536 -0.00021 0.01471 -0.10446 -0.08977 -1.90513 D55 0.20236 -0.00077 0.01383 -0.10736 -0.09354 0.10882 D56 -1.75984 -0.00056 0.00820 -0.08540 -0.07718 -1.83702 D57 0.40862 -0.00022 0.01111 -0.08510 -0.07400 0.33462 D58 2.42634 -0.00077 0.01023 -0.08800 -0.07777 2.34857 D59 -2.95169 0.00012 -0.00353 0.03331 0.02981 -2.92189 D60 -0.85640 0.00020 -0.00323 0.02898 0.02578 -0.83062 D61 1.17417 -0.00029 -0.00466 0.02838 0.02374 1.19791 D62 1.09864 0.00035 -0.00066 0.01759 0.01690 1.11554 D63 -3.08926 0.00043 -0.00036 0.01325 0.01288 -3.07638 D64 -1.05869 -0.00005 -0.00179 0.01266 0.01084 -1.04785 D65 1.05793 0.00039 0.01497 -0.04580 -0.03084 1.02709 D66 -3.12433 0.00051 0.01497 -0.04379 -0.02883 3.13003 D67 -1.03661 0.00049 0.01393 -0.04058 -0.02664 -1.06326 D68 -1.10767 -0.00027 0.01162 -0.04642 -0.03479 -1.14247 D69 0.99325 -0.00014 0.01163 -0.04441 -0.03278 0.96047 D70 3.08097 -0.00017 0.01059 -0.04119 -0.03060 3.05037 D71 -3.11615 -0.00032 0.01225 -0.04796 -0.03571 3.13132 D72 -1.01523 -0.00019 0.01226 -0.04595 -0.03370 -1.04893 D73 1.07249 -0.00022 0.01122 -0.04274 -0.03152 1.04097 D74 3.04475 -0.00034 -0.00692 0.01280 0.00587 3.05062 D75 -1.15895 -0.00030 -0.00701 0.01362 0.00661 -1.15234 D76 0.95548 -0.00022 -0.00616 0.01224 0.00608 0.96156 D77 0.95829 -0.00001 -0.00686 0.01916 0.01230 0.97058 D78 3.03777 0.00003 -0.00695 0.01998 0.01304 3.05081 D79 -1.13098 0.00012 -0.00611 0.01861 0.01250 -1.11848 D80 -1.05993 0.00012 -0.00587 0.01827 0.01240 -1.04753 D81 1.01956 0.00016 -0.00596 0.01909 0.01314 1.03269 D82 3.13399 0.00024 -0.00512 0.01772 0.01260 -3.13659 Item Value Threshold Converged? Maximum Force 0.006057 0.000450 NO RMS Force 0.000837 0.000300 NO Maximum Displacement 0.326064 0.001800 NO RMS Displacement 0.055374 0.001200 NO Predicted change in Energy=-2.927171D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037226 -0.444406 -0.110201 2 8 0 0.062713 -0.288071 1.320788 3 6 0 1.319425 -0.325858 1.833732 4 6 0 1.331303 -0.176022 3.312556 5 6 0 2.569773 -0.200241 3.972549 6 6 0 2.644542 -0.069286 5.349827 7 6 0 1.472365 0.092647 6.115121 8 6 0 0.229934 0.114750 5.451701 9 6 0 0.163497 -0.016385 4.072413 10 1 0 -0.800137 0.000899 3.573459 11 1 0 -0.681893 0.240215 6.032378 12 7 0 1.543204 0.276879 7.488816 13 1 0 0.704519 0.062500 8.012346 14 1 0 2.382288 -0.061037 7.941933 15 1 0 3.610583 -0.087462 5.850221 16 1 0 3.469293 -0.327229 3.377716 17 8 0 2.310992 -0.469953 1.143905 18 6 0 -1.513732 -0.307181 -0.464857 19 7 0 -1.707101 -0.410712 -1.911656 20 6 0 -1.347227 0.832617 -2.623012 21 6 0 -0.341504 0.614796 -3.757558 22 1 0 -0.718592 -0.085609 -4.508572 23 1 0 -0.118105 1.565463 -4.259075 24 1 0 0.594553 0.204733 -3.362190 25 1 0 -2.255147 1.331414 -3.002959 26 1 0 -0.902844 1.533015 -1.904824 27 6 0 -3.045587 -0.907963 -2.251899 28 6 0 -3.202702 -1.322644 -3.714859 29 1 0 -4.193195 -1.767128 -3.869286 30 1 0 -3.117726 -0.470295 -4.397478 31 1 0 -2.442899 -2.062478 -3.990886 32 1 0 -3.233671 -1.786533 -1.623065 33 1 0 -3.829413 -0.164149 -2.000060 34 1 0 -2.058018 -1.122522 0.024860 35 1 0 -1.906419 0.636684 -0.043036 36 1 0 0.586039 0.311673 -0.599280 37 1 0 0.344143 -1.428431 -0.400846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442969 0.000000 3 C 2.373485 1.357890 0.000000 4 C 3.695966 2.364110 1.486442 0.000000 5 C 4.850248 3.650329 2.480663 1.403561 0.000000 6 C 6.094629 4.790289 3.766257 2.426204 1.385509 7 C 6.428213 5.011755 4.304512 2.818945 2.425016 8 C 5.596319 4.153874 3.804054 2.423532 2.786029 9 C 4.209246 2.766841 2.538431 1.402369 2.415355 10 H 3.788098 2.429514 2.761514 2.154625 3.399415 11 H 6.214143 4.799229 4.685545 3.409347 3.874303 12 N 7.795067 6.368327 5.691515 4.206087 3.693998 13 H 8.172082 6.731401 6.221270 4.747397 4.457372 14 H 8.416525 7.019369 6.205637 4.748571 3.976247 15 H 6.997181 5.757029 4.630164 3.412140 2.149803 16 H 4.947219 3.979608 2.646851 2.144321 1.085859 17 O 2.662247 2.262549 1.216483 2.397756 2.853233 18 C 1.524691 2.382031 3.648374 4.730779 6.031336 19 N 2.456595 3.687272 4.816118 6.048088 7.277350 20 C 3.108233 4.335601 5.321247 6.589602 7.740227 21 C 3.810211 5.173796 5.908134 7.308228 8.300264 22 H 4.465272 5.884969 6.666037 8.085807 9.097027 23 H 4.610777 5.882445 6.539564 7.903363 8.837535 24 H 3.375789 4.738775 5.273004 6.726069 7.606832 25 H 4.054720 5.166236 6.238405 7.417595 8.618789 26 H 2.807162 3.827953 4.729766 5.927332 7.043206 27 C 3.721827 4.775970 6.007042 7.117307 8.412900 28 C 4.876997 6.090239 7.227038 8.441356 9.678713 29 H 5.757811 6.872934 8.061678 9.199486 10.473167 30 H 5.279289 6.545759 7.650957 8.906462 10.123138 31 H 4.844083 6.135185 7.148224 8.434666 9.592242 32 H 3.782502 4.666669 5.900313 6.913254 8.216275 33 H 4.246269 5.117816 6.421421 7.406553 8.753453 34 H 2.135810 2.621686 3.913287 4.815839 6.152341 35 H 2.160360 2.567620 3.854195 4.733216 6.071381 36 H 1.095131 2.078515 2.619895 4.011948 5.009878 37 H 1.094633 2.084142 2.675852 4.041332 5.058504 6 7 8 9 10 6 C 0.000000 7 C 1.409218 0.000000 8 C 2.423753 1.408634 0.000000 9 C 2.791087 2.428514 1.387100 0.000000 10 H 3.876367 3.410679 2.145181 1.085286 0.000000 11 H 3.409815 2.160891 1.088281 2.149881 2.473365 12 N 2.430648 1.387803 2.429156 3.696134 4.571371 13 H 3.296978 2.046940 2.604777 3.977688 4.687377 14 H 2.605352 2.046662 3.296178 4.460742 5.405112 15 H 1.088099 2.162079 3.410058 3.879182 4.964464 16 H 2.153131 3.414294 3.871719 3.392273 4.286493 17 O 4.238110 5.072751 4.819729 3.659729 3.975369 18 C 7.152509 7.236901 6.182561 4.846078 4.112435 19 N 8.472456 8.648209 7.631988 6.282015 5.574809 20 C 8.961798 9.211549 8.258557 6.916055 6.275932 21 C 9.608793 10.051495 9.240511 7.871586 7.370958 22 H 10.416284 10.848728 10.007341 8.626481 8.082905 23 H 10.130924 10.598241 9.824708 8.485001 8.016335 24 H 8.954149 9.518536 8.821888 7.450370 7.077424 25 H 9.784577 9.928155 8.895908 7.597847 6.865609 26 H 8.232938 8.487390 7.577145 6.266185 5.689421 27 C 9.532428 9.561387 8.433293 7.147731 6.308951 28 C 10.859544 10.976693 9.893175 8.583659 7.787404 29 H 11.602989 11.629519 10.487437 9.225857 8.368584 30 H 11.330247 11.484797 10.418994 9.094587 8.314389 31 H 10.821451 11.050124 10.052204 8.717602 8.010962 32 H 9.280277 9.249736 8.103317 6.863865 6.010063 33 H 9.794996 9.696956 8.490279 7.269119 6.345697 34 H 7.181828 7.143635 6.017988 4.747774 3.928982 35 H 7.091729 7.045215 5.918493 4.652738 3.834986 36 H 6.306699 6.776188 6.064649 4.702221 4.407927 37 H 6.341085 6.785602 6.053657 4.694311 4.375781 11 12 13 14 15 11 H 0.000000 12 N 2.659627 0.000000 13 H 2.423633 1.011650 0.000000 14 H 3.623032 1.011714 1.683784 0.000000 15 H 4.308817 2.663042 3.625256 2.425834 0.000000 16 H 4.959997 4.579947 5.410699 4.699417 2.488118 17 O 5.775714 6.434684 7.073878 6.810689 4.897412 18 C 6.573101 8.540895 8.770420 9.268963 8.135544 19 N 8.036319 9.970262 10.223779 10.674203 9.414297 20 C 8.701114 10.531501 10.858803 11.239483 9.860127 21 C 9.803011 11.408210 11.829195 12.031372 10.412568 22 H 10.546048 12.214108 12.602403 12.830867 11.227036 23 H 10.391734 11.934544 12.390456 12.560338 10.901061 24 H 9.480953 10.892633 11.375957 11.447700 9.697954 25 H 9.235970 11.207892 11.476354 11.968099 10.714419 26 H 8.044832 9.787824 10.153634 10.501986 9.117986 27 C 8.691064 10.832468 10.970862 11.579867 10.517707 28 C 10.188504 12.272099 12.438341 12.987092 11.808356 29 H 10.695868 12.887618 12.981075 13.625440 12.577322 30 H 10.734057 12.789312 12.996044 13.515869 12.265073 31 H 10.434048 12.375184 12.589653 13.026142 11.721464 32 H 8.320160 10.492977 10.572105 11.225218 10.275244 33 H 8.636576 10.913216 10.993461 11.723442 10.816022 34 H 6.311976 8.404628 8.534391 9.139099 8.193852 35 H 6.210258 8.292053 8.487395 9.090630 8.105071 36 H 6.752158 8.144610 8.616045 8.736004 7.134650 37 H 6.724842 8.160429 8.551874 8.696308 7.179391 16 17 18 19 20 16 H 0.000000 17 O 2.520306 0.000000 18 C 6.292560 4.152483 0.000000 19 N 7.401316 5.048270 1.463331 0.000000 20 C 7.781572 5.410076 2.446324 1.476958 0.000000 21 C 8.143815 5.677742 3.614698 2.514732 1.531705 22 H 8.932541 6.424686 4.127102 2.797644 2.189442 23 H 8.647097 6.263834 4.455408 3.455511 2.173593 24 H 7.346662 4.868906 3.619593 2.789343 2.170514 25 H 8.731170 6.425809 3.110732 2.127510 1.103393 26 H 7.105020 4.861622 2.415163 2.103557 1.097192 27 C 8.629802 6.357380 2.429205 1.467845 2.460035 28 C 9.788309 7.398343 3.800828 2.513957 3.046320 29 H 10.644532 8.313795 4.571772 3.442795 4.051098 30 H 10.191316 7.757441 4.250284 2.858797 2.825061 31 H 9.605280 7.176468 4.046888 2.755527 3.384251 32 H 8.489235 6.335045 2.547178 2.075231 3.379129 33 H 9.067425 6.905259 2.782030 2.138414 2.746426 34 H 6.513471 4.557012 1.095833 2.092823 3.367346 35 H 6.444297 4.518853 1.105902 2.151396 2.647143 36 H 4.953570 2.573926 2.193191 2.739098 2.846821 37 H 5.025609 2.678326 2.170944 2.743338 3.593201 21 22 23 24 25 21 C 0.000000 22 H 1.093976 0.000000 23 H 1.097814 1.774506 0.000000 24 H 1.095752 1.767156 1.778727 0.000000 25 H 2.178300 2.576010 2.489891 3.085328 0.000000 26 H 2.142628 3.071384 2.481808 2.475974 1.753644 27 C 3.449329 3.344211 4.326286 3.965030 2.490722 28 C 3.455712 2.886354 4.260525 4.108089 2.906662 29 H 4.530073 3.912679 5.278679 5.202683 3.755997 30 H 3.048659 2.432317 3.627836 3.912607 2.436161 31 H 3.411466 2.673807 4.317239 3.842085 3.539740 32 H 4.322854 4.188665 5.281210 4.652418 3.547282 33 H 3.982595 3.997000 4.676379 4.643592 2.391825 34 H 4.502375 4.839551 5.416699 4.502204 3.902352 35 H 4.030771 4.676928 4.672867 4.178304 3.060295 36 H 3.305592 4.140345 3.932163 2.764991 3.858740 37 H 3.989035 4.450391 4.905405 3.391088 4.598265 26 27 28 29 30 26 H 0.000000 27 C 3.266525 0.000000 28 C 4.089054 1.528692 0.000000 29 H 5.057318 2.161275 1.096581 0.000000 30 H 3.890023 2.190951 1.095303 1.765615 0.000000 31 H 4.432945 2.172606 1.095831 1.779200 1.776445 32 H 4.065900 1.096674 2.142838 2.442657 3.072994 33 H 3.384412 1.109534 2.162270 2.489153 2.519491 34 H 3.479940 2.490975 3.916100 4.487634 4.594067 35 H 2.297135 2.926211 4.359082 5.064370 4.653368 36 H 2.326562 4.172214 5.170336 6.152676 5.362429 37 H 3.547828 3.897121 4.855304 5.721208 5.373604 31 32 33 34 35 31 H 0.000000 32 H 2.511582 0.000000 33 H 3.080497 1.768945 0.000000 34 H 4.142205 2.130428 2.855980 0.000000 35 H 4.812360 3.182777 2.858178 1.767031 0.000000 36 H 5.129722 4.476693 4.656695 3.072052 2.574371 37 H 4.588900 3.797737 4.644832 2.458696 3.075347 36 37 36 H 0.000000 37 H 1.768007 0.000000 Stoichiometry C13H20N2O2 Framework group C1[X(C13H20N2O2)] Deg. of freedom 105 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 -1.310328 0.435640 -0.276766 2 8 0 0.051631 -0.010413 -0.108647 3 6 0 1.011094 0.928824 -0.311452 4 6 0 2.382605 0.383030 -0.136582 5 6 0 3.470844 1.250126 -0.320608 6 6 0 4.772632 0.798660 -0.175133 7 6 0 5.027329 -0.545432 0.163157 8 6 0 3.934317 -1.415085 0.345575 9 6 0 2.633912 -0.955272 0.198722 10 1 0 1.800531 -1.635845 0.340643 11 1 0 4.118949 -2.455001 0.607953 12 7 0 6.326263 -0.991847 0.361859 13 1 0 6.474146 -1.988982 0.276488 14 1 0 7.057146 -0.450337 -0.081019 15 1 0 5.608241 1.480742 -0.318245 16 1 0 3.268338 2.284150 -0.583049 17 8 0 0.756299 2.081414 -0.605469 18 6 0 -2.205861 -0.752021 0.058140 19 7 0 -3.616748 -0.377721 -0.044977 20 6 0 -4.085623 0.396291 1.122270 21 6 0 -4.747033 1.725269 0.744813 22 1 0 -5.610947 1.579796 0.089624 23 1 0 -5.086641 2.253407 1.645330 24 1 0 -4.034274 2.367831 0.215889 25 1 0 -4.769957 -0.214619 1.735418 26 1 0 -3.225758 0.615857 1.767448 27 6 0 -4.468837 -1.531423 -0.357200 28 6 0 -5.892025 -1.160030 -0.773735 29 1 0 -6.435791 -2.062148 -1.078680 30 1 0 -6.455814 -0.700643 0.045285 31 1 0 -5.878072 -0.460802 -1.617377 32 1 0 -3.995625 -2.067285 -1.188834 33 1 0 -4.514252 -2.242552 0.493269 34 1 0 -1.996881 -1.549419 -0.663895 35 1 0 -1.935297 -1.146107 1.055392 36 1 0 -1.490205 1.296671 0.375601 37 1 0 -1.466025 0.762790 -1.309699 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3621451 0.1435904 0.1342725 Standard basis: 6-31G(d) (6D, 7F) There are 295 symmetry adapted cartesian basis functions of A symmetry. There are 295 symmetry adapted basis functions of A symmetry. 295 basis functions, 556 primitive gaussians, 295 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1154.3321748038 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 295 RedAO= T EigKep= 4.10D-04 NBF= 295 NBsUse= 295 1.00D-06 EigRej= -1.00D+00 NBFU= 295 Initial guess from the checkpoint file: "/scratch/webmo-13362/379051/Gau-18341.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002815 -0.000339 0.001201 Ang= 0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=966372062. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.386536492 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0096 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 0.000826952 -0.000054042 0.001919044 2 8 0.000444288 -0.000148621 -0.001388422 3 6 -0.001295970 0.000253723 0.004351762 4 6 0.000751224 -0.000322808 -0.003736380 5 6 -0.000099513 -0.000013273 -0.000844698 6 6 0.000027694 0.000126433 0.000852012 7 6 -0.000188951 -0.000386018 -0.000363622 8 6 -0.000149299 0.000169805 0.000985793 9 6 -0.000803289 0.000021747 -0.000277336 10 1 0.000541760 0.000004948 0.000327956 11 1 0.000202625 0.000017294 -0.000305660 12 7 0.000195961 0.000154785 0.000534570 13 1 0.000105615 -0.000020652 -0.000105673 14 1 -0.000131505 0.000007475 -0.000091613 15 1 -0.000148048 0.000041316 -0.000266892 16 1 -0.000235828 0.000043926 0.000360848 17 8 0.000785193 -0.000061378 -0.001127386 18 6 0.000704395 -0.000851465 -0.000571552 19 7 -0.001870185 0.000652739 -0.000362136 20 6 0.000896687 -0.000492514 0.000315545 21 6 -0.000114681 0.000286749 -0.000135901 22 1 -0.000413451 -0.000026108 0.000070917 23 1 0.000214844 -0.000345321 0.000212247 24 1 -0.000201086 0.000045675 -0.000348290 25 1 0.000599792 -0.000565984 -0.000246240 26 1 -0.000721700 0.000406625 0.000126876 27 6 0.000011805 0.000000142 0.000651600 28 6 0.000380739 0.000018279 -0.000248015 29 1 0.000298042 0.000107910 0.000063929 30 1 0.000240339 -0.000170508 -0.000016711 31 1 -0.000280686 0.000346541 0.000123116 32 1 -0.000122438 0.000363998 -0.000101511 33 1 0.000007525 -0.000238918 -0.000098881 34 1 0.000213776 0.000328284 -0.000204649 35 1 -0.000095216 -0.000041246 0.000015042 36 1 -0.000387637 -0.000113291 0.000247515 37 1 -0.000189770 0.000453753 -0.000317204 ------------------------------------------------------------------- Cartesian Forces: Max 0.004351762 RMS 0.000731249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002926938 RMS 0.000399168 Search for a local minimum. Step number 6 out of a maximum of 193 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 5 6 DE= -2.92D-04 DEPred=-2.93D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 3.4726D+00 7.2498D-01 Trust test= 9.96D-01 RLast= 2.42D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00228 0.00251 0.00296 0.00478 0.00818 Eigenvalues --- 0.00842 0.01444 0.01979 0.02029 0.02284 Eigenvalues --- 0.02437 0.02555 0.02570 0.02737 0.02818 Eigenvalues --- 0.02826 0.02830 0.02835 0.02836 0.02839 Eigenvalues --- 0.02842 0.03944 0.04032 0.04257 0.04759 Eigenvalues --- 0.05282 0.05383 0.05398 0.05406 0.05512 Eigenvalues --- 0.05515 0.05532 0.05615 0.05638 0.09012 Eigenvalues --- 0.09567 0.09679 0.11175 0.12492 0.12903 Eigenvalues --- 0.13048 0.13454 0.15543 0.15774 0.15977 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16011 0.16036 0.17749 Eigenvalues --- 0.19510 0.21008 0.21766 0.21919 0.22102 Eigenvalues --- 0.22950 0.23868 0.24384 0.24967 0.24995 Eigenvalues --- 0.25974 0.27910 0.28329 0.28955 0.29600 Eigenvalues --- 0.31050 0.31767 0.31805 0.31854 0.31884 Eigenvalues --- 0.31923 0.31968 0.32028 0.32061 0.32075 Eigenvalues --- 0.32119 0.32209 0.32322 0.32975 0.33192 Eigenvalues --- 0.33237 0.33270 0.33307 0.33696 0.36296 Eigenvalues --- 0.36658 0.38957 0.41436 0.44390 0.44417 Eigenvalues --- 0.47065 0.49749 0.50158 0.50285 0.51240 Eigenvalues --- 0.55902 0.56328 0.56436 0.59219 1.00069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-6.45399318D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00298 -0.14646 0.14348 Iteration 1 RMS(Cart)= 0.04850017 RMS(Int)= 0.00060605 Iteration 2 RMS(Cart)= 0.00091538 RMS(Int)= 0.00000972 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72682 -0.00109 -0.00113 -0.00245 -0.00358 2.72324 R2 2.88125 0.00040 0.00063 0.00116 0.00179 2.88304 R3 2.06950 -0.00041 -0.00061 -0.00104 -0.00164 2.06785 R4 2.06856 -0.00039 -0.00062 -0.00087 -0.00149 2.06706 R5 2.56604 -0.00031 0.00037 -0.00060 -0.00023 2.56581 R6 2.80897 -0.00293 -0.00276 -0.00617 -0.00893 2.80003 R7 2.29882 0.00129 0.00070 0.00149 0.00219 2.30101 R8 2.65235 -0.00025 0.00000 -0.00193 -0.00194 2.65041 R9 2.65009 0.00069 0.00066 -0.00056 0.00011 2.65020 R10 2.61823 0.00059 0.00035 0.00006 0.00042 2.61865 R11 2.05198 -0.00040 -0.00046 -0.00088 -0.00133 2.05065 R12 2.66304 -0.00012 0.00001 -0.00140 -0.00139 2.66164 R13 2.05621 -0.00026 -0.00041 -0.00036 -0.00077 2.05544 R14 2.66193 -0.00014 0.00011 -0.00170 -0.00160 2.66034 R15 2.62257 0.00036 0.00050 0.00022 0.00072 2.62329 R16 2.62124 0.00065 0.00034 0.00041 0.00075 2.62199 R17 2.05655 -0.00033 -0.00048 -0.00054 -0.00101 2.05554 R18 2.05089 -0.00063 -0.00067 -0.00147 -0.00214 2.04875 R19 1.91174 -0.00014 -0.00004 -0.00034 -0.00038 1.91136 R20 1.91186 -0.00015 -0.00004 -0.00034 -0.00038 1.91148 R21 2.76530 0.00011 0.00012 -0.00066 -0.00054 2.76476 R22 2.07083 -0.00044 -0.00053 -0.00105 -0.00158 2.06924 R23 2.08985 0.00000 0.00005 -0.00014 -0.00010 2.08975 R24 2.79105 -0.00051 -0.00059 -0.00164 -0.00223 2.78881 R25 2.77382 -0.00072 0.00046 -0.00282 -0.00236 2.77146 R26 2.89450 -0.00019 0.00046 -0.00083 -0.00037 2.89413 R27 2.08511 -0.00066 0.00039 -0.00286 -0.00248 2.08263 R28 2.07339 0.00005 -0.00075 0.00125 0.00049 2.07388 R29 2.06731 0.00011 -0.00071 0.00089 0.00019 2.06750 R30 2.07457 -0.00035 -0.00050 -0.00051 -0.00102 2.07355 R31 2.07067 -0.00032 -0.00055 -0.00054 -0.00109 2.06958 R32 2.88881 -0.00007 0.00012 0.00016 0.00028 2.88909 R33 2.07241 -0.00033 -0.00041 -0.00066 -0.00107 2.07134 R34 2.09671 -0.00019 -0.00008 -0.00070 -0.00077 2.09594 R35 2.07224 -0.00032 -0.00042 -0.00065 -0.00107 2.07117 R36 2.06982 -0.00011 -0.00067 0.00021 -0.00046 2.06936 R37 2.07082 -0.00046 -0.00067 -0.00116 -0.00183 2.06899 A1 1.86293 0.00047 -0.00027 0.00378 0.00351 1.86644 A2 1.90569 -0.00015 -0.00066 0.00039 -0.00026 1.90543 A3 1.91408 0.00010 0.00175 0.00235 0.00409 1.91817 A4 1.96613 -0.00034 0.00037 -0.00642 -0.00606 1.96008 A5 1.93535 -0.00017 -0.00059 0.00045 -0.00016 1.93519 A6 1.87945 0.00010 -0.00052 -0.00035 -0.00088 1.87857 A7 2.02161 -0.00030 -0.00030 -0.00036 -0.00066 2.02095 A8 1.96103 0.00061 -0.00072 0.00220 0.00147 1.96250 A9 2.14535 -0.00085 0.00082 -0.00134 -0.00053 2.14482 A10 2.17680 0.00024 -0.00010 -0.00083 -0.00094 2.17586 A11 2.06364 0.00014 0.00010 0.00150 0.00160 2.06523 A12 2.14585 0.00031 0.00037 -0.00057 -0.00020 2.14565 A13 2.07369 -0.00045 -0.00047 -0.00092 -0.00140 2.07229 A14 2.10996 0.00017 0.00015 -0.00014 0.00001 2.10997 A15 2.06620 0.00009 0.00018 0.00195 0.00213 2.06833 A16 2.10702 -0.00026 -0.00033 -0.00181 -0.00214 2.10488 A17 2.10112 0.00023 0.00022 0.00125 0.00147 2.10258 A18 2.09842 -0.00028 -0.00060 -0.00149 -0.00209 2.09632 A19 2.08365 0.00005 0.00038 0.00025 0.00062 2.08427 A20 2.07110 -0.00011 -0.00011 -0.00089 -0.00100 2.07010 A21 2.10637 -0.00012 -0.00021 -0.00019 -0.00040 2.10597 A22 2.10495 0.00023 0.00026 0.00103 0.00129 2.10624 A23 2.10491 -0.00006 -0.00012 -0.00016 -0.00028 2.10462 A24 2.08233 0.00018 0.00047 0.00077 0.00124 2.08357 A25 2.09594 -0.00012 -0.00035 -0.00061 -0.00096 2.09498 A26 2.10559 0.00023 0.00033 0.00088 0.00121 2.10680 A27 2.08530 -0.00007 -0.00027 0.00051 0.00024 2.08554 A28 2.09229 -0.00016 -0.00006 -0.00139 -0.00145 2.09084 A29 2.02839 -0.00007 -0.00075 -0.00010 -0.00083 2.02756 A30 2.02786 -0.00004 -0.00072 0.00034 -0.00037 2.02749 A31 1.96602 0.00003 -0.00068 0.00054 -0.00012 1.96590 A32 1.93005 0.00074 0.00225 -0.00048 0.00177 1.93182 A33 1.88607 0.00002 -0.00086 0.00532 0.00445 1.89052 A34 1.90917 -0.00038 0.00046 -0.00349 -0.00301 1.90616 A35 1.90029 -0.00034 -0.00139 -0.00069 -0.00210 1.89820 A36 1.97206 -0.00012 -0.00028 0.00062 0.00037 1.97243 A37 1.86314 0.00007 -0.00036 -0.00100 -0.00135 1.86179 A38 1.96540 0.00045 -0.00178 0.00761 0.00579 1.97119 A39 1.95373 0.00053 -0.00374 0.01136 0.00758 1.96131 A40 1.97765 -0.00066 0.00178 0.00137 0.00316 1.98081 A41 1.97907 -0.00030 0.00256 -0.00310 -0.00055 1.97852 A42 1.92400 0.00021 0.00177 -0.00355 -0.00176 1.92224 A43 1.89737 0.00000 -0.00344 0.00510 0.00162 1.89899 A44 1.92784 -0.00049 0.00060 -0.00745 -0.00682 1.92102 A45 1.88566 0.00076 -0.00168 0.01115 0.00946 1.89512 A46 1.84428 -0.00014 -0.00023 -0.00144 -0.00166 1.84262 A47 1.95327 -0.00067 0.00217 -0.00707 -0.00490 1.94837 A48 1.92714 0.00029 -0.00087 0.00409 0.00322 1.93036 A49 1.92503 0.00041 -0.00074 0.00437 0.00363 1.92866 A50 1.88699 0.00016 -0.00065 0.00102 0.00036 1.88735 A51 1.87818 0.00009 0.00043 -0.00097 -0.00054 1.87764 A52 1.89132 -0.00027 -0.00040 -0.00149 -0.00188 1.88945 A53 1.99045 -0.00163 0.00316 -0.00948 -0.00632 1.98413 A54 1.87011 0.00055 -0.00143 0.00308 0.00166 1.87177 A55 1.94386 0.00058 -0.00040 0.00346 0.00307 1.94693 A56 1.88999 0.00043 -0.00042 0.00156 0.00114 1.89113 A57 1.90336 0.00043 -0.00036 0.00185 0.00150 1.90485 A58 1.86059 -0.00029 -0.00085 0.00009 -0.00076 1.85982 A59 1.91512 0.00001 -0.00101 0.00213 0.00112 1.91624 A60 1.95774 0.00013 0.00101 0.00045 0.00145 1.95919 A61 1.93151 -0.00010 0.00041 -0.00169 -0.00129 1.93022 A62 1.87312 0.00004 -0.00007 0.00073 0.00065 1.87377 A63 1.89352 0.00003 -0.00057 0.00007 -0.00049 1.89303 A64 1.89084 -0.00011 0.00017 -0.00166 -0.00148 1.88936 D1 -3.09788 0.00020 -0.00542 0.01726 0.01185 -3.08604 D2 -0.96793 -0.00002 -0.00551 0.01201 0.00650 -0.96143 D3 1.08759 0.00008 -0.00552 0.01319 0.00766 1.09525 D4 3.11039 -0.00002 0.01818 0.01270 0.03086 3.14125 D5 -1.09445 0.00000 0.01724 0.01483 0.03207 -1.06237 D6 0.92766 -0.00011 0.01658 0.01471 0.03129 0.95895 D7 1.01900 0.00006 0.01895 0.01351 0.03245 1.05145 D8 3.09735 0.00009 0.01801 0.01564 0.03366 3.13101 D9 -1.16374 -0.00003 0.01735 0.01552 0.03288 -1.13085 D10 -1.08881 0.00029 0.01980 0.01808 0.03786 -1.05094 D11 0.98954 0.00032 0.01886 0.02022 0.03908 1.02862 D12 3.01164 0.00020 0.01820 0.02009 0.03829 3.04994 D13 -3.12808 -0.00019 -0.00100 -0.00665 -0.00764 -3.13572 D14 0.01084 0.00003 -0.00234 0.00063 -0.00172 0.00912 D15 3.13941 0.00014 -0.00060 0.00509 0.00449 -3.13929 D16 0.00124 0.00012 -0.00112 0.00481 0.00370 0.00494 D17 0.00054 -0.00008 0.00078 -0.00234 -0.00156 -0.00102 D18 -3.13762 -0.00010 0.00027 -0.00261 -0.00235 -3.13997 D19 -3.13835 0.00001 -0.00012 0.00045 0.00033 -3.13802 D20 0.00008 0.00000 -0.00007 0.00035 0.00029 0.00037 D21 -0.00004 0.00003 0.00037 0.00071 0.00109 0.00105 D22 3.13839 0.00002 0.00043 0.00061 0.00104 3.13943 D23 3.13767 0.00000 0.00025 -0.00034 -0.00009 3.13758 D24 -0.00029 -0.00001 0.00001 -0.00057 -0.00057 -0.00086 D25 -0.00048 -0.00002 -0.00027 -0.00062 -0.00089 -0.00137 D26 -3.13844 -0.00003 -0.00051 -0.00085 -0.00136 -3.13980 D27 -0.00114 0.00001 0.00023 0.00023 0.00046 -0.00068 D28 -3.13933 0.00002 0.00053 0.00048 0.00101 -3.13832 D29 -3.13949 0.00001 0.00017 0.00033 0.00050 -3.13900 D30 0.00550 0.00003 0.00047 0.00058 0.00105 0.00655 D31 0.00277 -0.00005 -0.00092 -0.00126 -0.00218 0.00059 D32 -3.09722 0.00002 0.00069 0.00002 0.00070 -3.09652 D33 3.14099 -0.00006 -0.00122 -0.00151 -0.00273 3.13826 D34 0.04100 0.00001 0.00039 -0.00023 0.00015 0.04115 D35 -0.00329 0.00005 0.00101 0.00136 0.00238 -0.00091 D36 -3.14056 0.00007 0.00121 0.00158 0.00279 -3.13778 D37 3.09673 -0.00002 -0.00060 0.00006 -0.00054 3.09619 D38 -0.04054 -0.00001 -0.00040 0.00027 -0.00013 -0.04068 D39 -2.77705 0.00000 0.00059 -0.00110 -0.00051 -2.77756 D40 -0.40180 -0.00008 -0.00224 0.00009 -0.00216 -0.40396 D41 0.40696 0.00008 0.00223 0.00025 0.00249 0.40944 D42 2.78221 0.00000 -0.00060 0.00144 0.00083 2.78304 D43 0.00218 -0.00002 -0.00042 -0.00043 -0.00085 0.00132 D44 3.14012 -0.00001 -0.00018 -0.00019 -0.00038 3.13974 D45 3.13942 -0.00003 -0.00062 -0.00064 -0.00126 3.13816 D46 -0.00582 -0.00002 -0.00038 -0.00040 -0.00079 -0.00661 D47 -1.35705 0.00030 0.01082 0.03245 0.04325 -1.31380 D48 2.67394 0.00036 0.01287 0.01423 0.02712 2.70106 D49 2.85642 0.00005 0.01142 0.02665 0.03805 2.89447 D50 0.60422 0.00011 0.01347 0.00844 0.02192 0.62614 D51 0.78958 0.00026 0.01294 0.02798 0.04091 0.83049 D52 -1.46262 0.00033 0.01499 0.00977 0.02478 -1.43785 D53 2.20641 0.00021 0.01666 -0.04030 -0.02364 2.18278 D54 -1.90513 -0.00051 0.02085 -0.05519 -0.03437 -1.93950 D55 0.10882 -0.00057 0.01957 -0.05597 -0.03641 0.07241 D56 -1.83702 0.00077 0.01154 -0.01657 -0.00500 -1.84202 D57 0.33462 0.00005 0.01573 -0.03147 -0.01573 0.31888 D58 2.34857 0.00000 0.01445 -0.03224 -0.01777 2.33080 D59 -2.92189 0.00029 -0.00497 0.02917 0.02420 -2.89768 D60 -0.83062 0.00022 -0.00456 0.02746 0.02291 -0.80771 D61 1.19791 0.00051 -0.00662 0.03124 0.02463 1.22254 D62 1.11554 -0.00023 -0.00090 0.00749 0.00658 1.12212 D63 -3.07638 -0.00030 -0.00048 0.00578 0.00529 -3.07109 D64 -1.04785 -0.00001 -0.00254 0.00956 0.00700 -1.04085 D65 1.02709 -0.00014 0.02140 0.00030 0.02168 1.04878 D66 3.13003 -0.00019 0.02141 -0.00034 0.02107 -3.13209 D67 -1.06326 -0.00008 0.01993 0.00322 0.02313 -1.04012 D68 -1.14247 0.00020 0.01658 0.01310 0.02967 -1.11279 D69 0.96047 0.00015 0.01660 0.01246 0.02905 0.98953 D70 3.05037 0.00026 0.01511 0.01602 0.03112 3.08149 D71 3.13132 0.00021 0.01748 0.01251 0.03000 -3.12186 D72 -1.04893 0.00016 0.01750 0.01187 0.02938 -1.01954 D73 1.04097 0.00026 0.01601 0.01543 0.03145 1.07243 D74 3.05062 0.00001 -0.00992 0.02280 0.01288 3.06349 D75 -1.15234 0.00015 -0.01005 0.02542 0.01537 -1.13697 D76 0.96156 0.00003 -0.00883 0.02241 0.01358 0.97514 D77 0.97058 0.00003 -0.00982 0.02377 0.01395 0.98454 D78 3.05081 0.00017 -0.00994 0.02639 0.01645 3.06726 D79 -1.11848 0.00005 -0.00873 0.02339 0.01466 -1.10382 D80 -1.04753 -0.00009 -0.00839 0.02184 0.01344 -1.03409 D81 1.03269 0.00006 -0.00852 0.02446 0.01594 1.04863 D82 -3.13659 -0.00006 -0.00731 0.02145 0.01415 -3.12244 Item Value Threshold Converged? Maximum Force 0.002927 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.173324 0.001800 NO RMS Displacement 0.048567 0.001200 NO Predicted change in Energy=-1.386224D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050330 -0.398502 -0.106657 2 8 0 0.050679 -0.272547 1.325345 3 6 0 1.310276 -0.284901 1.832094 4 6 0 1.327348 -0.159086 3.308358 5 6 0 2.568419 -0.155197 3.961688 6 6 0 2.646107 -0.044521 5.340804 7 6 0 1.475098 0.067426 6.115417 8 6 0 0.229732 0.063538 5.458973 9 6 0 0.160101 -0.047260 4.077662 10 1 0 -0.805885 -0.050624 3.585476 11 1 0 -0.682508 0.152904 6.044651 12 7 0 1.549753 0.232032 7.491783 13 1 0 0.721698 -0.017174 8.016426 14 1 0 2.401566 -0.087758 7.933716 15 1 0 3.615495 -0.039795 5.834094 16 1 0 3.469129 -0.243975 3.363022 17 8 0 2.302866 -0.385385 1.134013 18 6 0 -1.529787 -0.280462 -0.460000 19 7 0 -1.726936 -0.397328 -1.904985 20 6 0 -1.330602 0.819530 -2.639894 21 6 0 -0.310134 0.552995 -3.750352 22 1 0 -0.701116 -0.142442 -4.499015 23 1 0 -0.040730 1.486950 -4.259432 24 1 0 0.602700 0.113014 -3.334951 25 1 0 -2.220886 1.318189 -3.056206 26 1 0 -0.896496 1.535580 -1.930509 27 6 0 -3.069958 -0.876230 -2.248274 28 6 0 -3.207030 -1.330654 -3.701566 29 1 0 -4.206792 -1.748163 -3.867140 30 1 0 -3.076798 -0.504502 -4.408436 31 1 0 -2.466069 -2.102037 -3.935372 32 1 0 -3.286270 -1.731251 -1.597430 33 1 0 -3.843028 -0.110855 -2.032120 34 1 0 -2.068096 -1.094938 0.035849 35 1 0 -1.929126 0.663194 -0.044131 36 1 0 0.553165 0.382247 -0.579554 37 1 0 0.350472 -1.365324 -0.424623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441076 0.000000 3 C 2.371268 1.357767 0.000000 4 C 3.690210 2.361164 1.481714 0.000000 5 C 4.844427 3.647339 2.476876 1.402537 0.000000 6 C 6.088589 4.786664 3.762084 2.425507 1.385730 7 C 6.423257 5.008926 4.300948 2.820056 2.425584 8 C 5.591793 4.151131 3.800425 2.424761 2.785527 9 C 4.204305 2.763689 2.534157 1.402426 2.413523 10 H 3.784670 2.427167 2.758146 2.153890 3.396822 11 H 6.208244 4.794833 4.680651 3.409422 3.873266 12 N 7.790644 6.366064 5.688290 4.207550 3.694482 13 H 8.168594 6.729491 6.218043 4.748985 4.457615 14 H 8.411656 7.016507 6.201577 4.748996 3.976103 15 H 6.989955 5.752469 4.624944 3.410159 2.148392 16 H 4.944608 3.979792 2.646896 2.144159 1.085155 17 O 2.660257 2.263114 1.217640 2.393872 2.849429 18 C 1.525640 2.384407 3.649613 4.730590 6.030117 19 N 2.458656 3.689244 4.816955 6.046847 7.275064 20 C 3.088686 4.338628 5.309678 6.588178 7.728734 21 C 3.774832 5.155037 5.872947 7.281057 8.262152 22 H 4.447685 5.874121 6.644467 8.066600 9.070475 23 H 4.560763 5.856101 6.486244 7.864637 8.780154 24 H 3.333163 4.708688 5.230426 6.688251 7.561542 25 H 4.044525 5.185407 6.239751 7.435052 8.623175 26 H 2.789821 3.842792 4.726646 5.938275 7.041474 27 C 3.732680 4.782631 6.015440 7.122272 8.418717 28 C 4.874119 6.082936 7.219492 8.430433 9.667625 29 H 5.765327 6.874984 8.066006 9.199981 10.475284 30 H 5.260803 6.535378 7.631440 8.891836 10.101954 31 H 4.837032 6.111972 7.129266 8.404564 9.565553 32 H 3.803936 4.669654 5.914542 6.915485 8.225881 33 H 4.263180 5.143897 6.443523 7.433426 8.776921 34 H 2.139325 2.613109 3.911017 4.807721 6.147568 35 H 2.158930 2.582771 3.861714 4.745519 6.078179 36 H 1.094261 2.076027 2.614260 4.001033 4.997297 37 H 1.093842 2.084809 2.679797 4.042827 5.061959 6 7 8 9 10 6 C 0.000000 7 C 1.408481 0.000000 8 C 2.421674 1.407789 0.000000 9 C 2.788505 2.427924 1.387495 0.000000 10 H 3.872656 3.408434 2.143718 1.084154 0.000000 11 H 3.407940 2.160458 1.087744 2.149209 2.470666 12 N 2.430058 1.388183 2.429642 3.696668 4.570357 13 H 3.295914 2.046608 2.605593 3.978713 4.686998 14 H 2.604776 2.046615 3.296074 4.460376 5.403361 15 H 1.087690 2.161466 3.408046 3.876190 4.960343 16 H 2.151457 3.413035 3.870564 3.391028 4.285162 17 O 4.234512 5.069972 4.817124 3.656615 3.973168 18 C 7.151440 7.237850 6.184536 4.847730 4.116155 19 N 8.470504 8.648460 7.633402 6.282955 5.577965 20 C 8.958367 9.224591 8.282379 6.935350 6.307751 21 C 9.578387 10.037740 9.238110 7.865064 7.377296 22 H 10.394015 10.837257 10.003521 8.620334 8.085691 23 H 10.086081 10.580655 9.825815 8.479462 8.030702 24 H 8.914542 9.490659 8.801968 7.427544 7.064219 25 H 9.800734 9.967115 8.949187 7.643666 6.927324 26 H 8.241284 8.515684 7.618382 6.302373 5.740239 27 C 9.537256 9.565529 8.436395 7.151080 6.311916 28 C 10.847941 10.965861 9.882843 8.573277 7.778493 29 H 11.603916 11.628916 10.485294 9.224029 8.365960 30 H 11.314191 11.480346 10.422168 9.093979 8.322600 31 H 10.789586 11.011708 10.010533 8.679147 7.970423 32 H 9.283170 9.240881 8.085565 6.849816 5.986596 33 H 9.822082 9.731218 8.528438 7.304692 6.386333 34 H 7.174234 7.132073 6.002696 4.732732 3.909427 35 H 7.101489 7.062840 5.941751 4.675339 3.865909 36 H 6.293900 6.765480 6.055575 4.693468 4.402485 37 H 6.344653 6.788939 6.055818 4.695116 4.375671 11 12 13 14 15 11 H 0.000000 12 N 2.661473 0.000000 13 H 2.426647 1.011449 0.000000 14 H 3.624637 1.011512 1.683383 0.000000 15 H 4.307469 2.662539 3.624520 2.425765 0.000000 16 H 4.958299 4.577909 5.408695 4.696311 2.483809 17 O 5.772051 6.431921 7.071299 6.806928 4.892155 18 C 6.573901 8.542662 8.774298 9.270768 8.133109 19 N 8.036809 9.971561 10.226179 10.674287 9.410778 20 C 8.734171 10.549525 10.884354 11.249598 9.849405 21 C 9.810241 11.399464 11.825686 12.011716 10.374178 22 H 10.547819 12.205977 12.596681 12.814150 11.198965 23 H 10.409884 11.924575 12.391141 12.534646 10.843348 24 H 9.467327 10.868727 11.352747 11.413109 9.652547 25 H 9.303231 11.254223 11.534522 12.005088 10.721236 26 H 8.096961 9.821556 10.196623 10.526888 9.117507 27 C 8.690894 10.836913 10.976279 11.585861 10.522337 28 C 10.176587 12.262139 12.428656 12.976168 11.795846 29 H 10.690100 12.887362 12.980966 13.626721 12.578578 30 H 10.743921 12.789162 13.001664 13.509806 12.243862 31 H 10.385890 12.335095 12.544082 12.985624 11.691053 32 H 8.290418 10.481192 10.555951 11.220307 10.282166 33 H 8.677136 10.950086 11.037155 11.760670 10.840292 34 H 6.291476 8.392892 8.522567 9.130640 8.187562 35 H 6.236002 8.311348 8.512482 9.108505 8.111137 36 H 6.742372 8.134017 8.606906 8.724291 7.119752 37 H 6.724848 8.164515 8.556088 8.700632 7.182545 16 17 18 19 20 16 H 0.000000 17 O 2.519652 0.000000 18 C 6.293329 4.152242 0.000000 19 N 7.400980 5.047272 1.463047 0.000000 20 C 7.759089 5.375526 2.449815 1.475776 0.000000 21 C 8.094324 5.618305 3.606747 2.513130 1.531507 22 H 8.900163 6.388579 4.125457 2.801119 2.185858 23 H 8.568373 6.171493 4.447103 3.455027 2.175344 24 H 7.294292 4.807349 3.601065 2.780728 2.172538 25 H 8.719124 6.397221 3.126274 2.124217 1.102082 26 H 7.088510 4.828801 2.421046 2.103904 1.097452 27 C 8.639794 6.367733 2.434130 1.466595 2.460554 28 C 9.780613 7.391571 3.797868 2.507884 3.044901 29 H 10.651647 8.321318 4.574834 3.438676 4.046190 30 H 10.164281 7.724877 4.246597 2.846205 2.816026 31 H 9.588823 7.168563 4.033977 2.752239 3.391622 32 H 8.511962 6.364792 2.546324 2.074961 3.379031 33 H 9.088065 6.918943 2.802037 2.139176 2.747233 34 H 6.515756 4.562317 1.094995 2.090428 3.371748 35 H 6.447698 4.516336 1.105850 2.151364 2.668456 36 H 4.943573 2.566520 2.189102 2.750157 2.825738 37 H 5.032863 2.683556 2.171072 2.728390 3.536526 21 22 23 24 25 21 C 0.000000 22 H 1.094074 0.000000 23 H 1.097275 1.774381 0.000000 24 H 1.095174 1.766420 1.776617 0.000000 25 H 2.172173 2.554377 2.495859 3.082659 0.000000 26 H 2.149679 3.074273 2.481648 2.498747 1.751702 27 C 3.451891 3.348984 4.336542 3.955740 2.487800 28 C 3.455796 2.885720 4.274993 4.090553 2.899196 29 H 4.526910 3.907348 5.289227 5.184439 3.742185 30 H 3.034108 2.404819 3.633978 3.882319 2.425554 31 H 3.425125 2.696806 4.343744 3.832009 3.539914 32 H 4.325533 4.198396 5.289291 4.641592 3.544313 33 H 3.984264 3.994768 4.687362 4.638100 2.392125 34 H 4.487921 4.831240 5.406089 4.467056 3.925218 35 H 4.045906 4.690741 4.691841 4.188357 3.096246 36 H 3.290653 4.148578 3.887747 2.768962 3.834730 37 H 3.895744 4.382003 4.795233 3.274005 4.553938 26 27 28 29 30 26 H 0.000000 27 C 3.262167 0.000000 28 C 4.085401 1.528839 0.000000 29 H 5.048917 2.161802 1.096016 0.000000 30 H 3.880176 2.191924 1.095058 1.765384 0.000000 31 H 4.440190 2.171079 1.094861 1.777639 1.774514 32 H 4.061298 1.096106 2.143396 2.449332 3.074174 33 H 3.376850 1.109125 2.163204 2.486041 2.527636 34 H 3.486952 2.503753 3.914206 4.498227 4.595407 35 H 2.320734 2.920542 4.357213 5.061403 4.661311 36 H 2.292765 4.182752 5.178809 6.164743 5.350075 37 H 3.498266 3.906949 4.836877 5.724171 5.325219 31 32 33 34 35 31 H 0.000000 32 H 2.505231 0.000000 33 H 3.079478 1.767658 0.000000 34 H 4.116215 2.134582 2.897464 0.000000 35 H 4.803807 3.160371 2.866055 1.765429 0.000000 36 H 5.152568 4.499357 4.656137 3.071125 2.554874 37 H 4.560811 3.838654 4.662958 2.476815 3.075098 36 37 36 H 0.000000 37 H 1.766096 0.000000 Stoichiometry C13H20N2O2 Framework group C1[X(C13H20N2O2)] Deg. of freedom 105 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 -1.309616 0.426284 -0.244037 2 8 0 0.052362 -0.021058 -0.097064 3 6 0 1.008537 0.923093 -0.291585 4 6 0 2.378585 0.382260 -0.130513 5 6 0 3.463061 1.254927 -0.302192 6 6 0 4.766729 0.804686 -0.168095 7 6 0 5.028081 -0.543392 0.145270 8 6 0 3.939066 -1.418745 0.317536 9 6 0 2.636511 -0.960352 0.182005 10 1 0 1.807430 -1.646012 0.315736 11 1 0 4.126395 -2.461669 0.563308 12 7 0 6.329996 -0.987033 0.333021 13 1 0 6.481600 -1.981708 0.229739 14 1 0 7.056642 -0.435060 -0.103405 15 1 0 5.598198 1.493214 -0.300980 16 1 0 3.259312 2.292537 -0.545939 17 8 0 0.748611 2.081093 -0.563838 18 6 0 -2.206307 -0.761081 0.093139 19 7 0 -3.617317 -0.394570 -0.030257 20 6 0 -4.095293 0.438695 1.090066 21 6 0 -4.729979 1.757313 0.638477 22 1 0 -5.596524 1.587472 -0.007473 23 1 0 -5.059770 2.343833 1.505221 24 1 0 -4.008377 2.356580 0.073166 25 1 0 -4.806825 -0.130734 1.709789 26 1 0 -3.247372 0.666171 1.748614 27 6 0 -4.473359 -1.553638 -0.303491 28 6 0 -5.880908 -1.181172 -0.769781 29 1 0 -6.437556 -2.088448 -1.031018 30 1 0 -6.450834 -0.660440 0.006862 31 1 0 -5.835802 -0.535691 -1.652979 32 1 0 -3.989551 -2.135113 -1.096754 33 1 0 -4.547426 -2.222311 0.578295 34 1 0 -1.988998 -1.568249 -0.614160 35 1 0 -1.944623 -1.140928 1.098197 36 1 0 -1.481656 1.278509 0.420434 37 1 0 -1.481458 0.765726 -1.269581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3677524 0.1439521 0.1342150 Standard basis: 6-31G(d) (6D, 7F) There are 295 symmetry adapted cartesian basis functions of A symmetry. There are 295 symmetry adapted basis functions of A symmetry. 295 basis functions, 556 primitive gaussians, 295 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1154.9787494074 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 295 RedAO= T EigKep= 4.08D-04 NBF= 295 NBsUse= 295 1.00D-06 EigRej= -1.00D+00 NBFU= 295 Initial guess from the checkpoint file: "/scratch/webmo-13362/379051/Gau-18341.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005347 0.000037 -0.000048 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=966372062. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.386687165 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0096 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 -0.000128666 0.000050505 0.000702354 2 8 0.000059709 -0.000287924 -0.001092705 3 6 0.000377247 0.000615398 0.001355318 4 6 -0.000112780 -0.000249024 -0.001578410 5 6 0.000411921 -0.000017058 0.000209737 6 6 0.000533511 0.000000758 0.000301094 7 6 0.000133515 -0.000012724 0.000229189 8 6 -0.000474040 0.000032961 0.000166168 9 6 -0.000503827 0.000046866 0.000540521 10 1 -0.000113639 -0.000000370 -0.000095449 11 1 -0.000062662 0.000015236 -0.000060333 12 7 -0.000004095 0.000138227 0.000082370 13 1 -0.000043760 -0.000048601 0.000040496 14 1 0.000027695 -0.000062755 -0.000023423 15 1 0.000056939 0.000016266 -0.000021358 16 1 0.000037100 -0.000015869 -0.000056463 17 8 -0.000473102 -0.000187781 -0.000527686 18 6 0.000631376 -0.000156958 -0.000947480 19 7 -0.000785807 -0.000042291 0.000216419 20 6 0.000244653 -0.000264753 0.000254658 21 6 0.000189848 0.000083121 0.000063092 22 1 -0.000156573 0.000002875 -0.000001116 23 1 -0.000045293 0.000047392 0.000057461 24 1 0.000062483 -0.000036081 0.000047753 25 1 -0.000075535 -0.000120389 -0.000222871 26 1 -0.000246850 0.000306355 -0.000221034 27 6 0.000410840 0.000319295 0.000254638 28 6 -0.000125941 -0.000035245 -0.000022488 29 1 -0.000112149 -0.000004560 -0.000022494 30 1 0.000039919 0.000033533 0.000082490 31 1 0.000213640 -0.000034711 -0.000009677 32 1 -0.000159061 0.000037960 0.000074794 33 1 -0.000033617 0.000046336 -0.000056469 34 1 0.000293176 -0.000336691 0.000031737 35 1 -0.000231694 0.000301448 0.000117022 36 1 0.000295782 0.000087255 0.000164940 37 1 -0.000130263 -0.000268002 -0.000032796 ------------------------------------------------------------------- Cartesian Forces: Max 0.001578410 RMS 0.000333771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001098642 RMS 0.000218242 Search for a local minimum. Step number 7 out of a maximum of 193 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 5 6 7 DE= -1.51D-04 DEPred=-1.39D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 3.4726D+00 5.4342D-01 Trust test= 1.09D+00 RLast= 1.81D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00244 0.00264 0.00376 0.00821 Eigenvalues --- 0.00849 0.01444 0.01979 0.02026 0.02241 Eigenvalues --- 0.02520 0.02556 0.02577 0.02736 0.02819 Eigenvalues --- 0.02826 0.02829 0.02835 0.02836 0.02839 Eigenvalues --- 0.02841 0.03984 0.04041 0.04375 0.04747 Eigenvalues --- 0.05300 0.05370 0.05388 0.05414 0.05505 Eigenvalues --- 0.05509 0.05591 0.05632 0.05694 0.09061 Eigenvalues --- 0.09597 0.09639 0.11215 0.12741 0.13012 Eigenvalues --- 0.13069 0.13743 0.15591 0.15790 0.15956 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16023 0.16085 0.17963 Eigenvalues --- 0.19780 0.21028 0.21895 0.22091 0.22208 Eigenvalues --- 0.22964 0.23958 0.24392 0.24966 0.25034 Eigenvalues --- 0.25974 0.27995 0.28280 0.28931 0.29637 Eigenvalues --- 0.30572 0.31798 0.31826 0.31861 0.31894 Eigenvalues --- 0.31932 0.31993 0.32036 0.32065 0.32075 Eigenvalues --- 0.32122 0.32278 0.32380 0.32948 0.33161 Eigenvalues --- 0.33223 0.33256 0.33305 0.34311 0.36329 Eigenvalues --- 0.37303 0.39007 0.41689 0.44402 0.44423 Eigenvalues --- 0.48153 0.49733 0.50129 0.50282 0.51697 Eigenvalues --- 0.56136 0.56424 0.56774 0.62321 1.00587 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.98526993D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22481 -0.00468 -0.15948 -0.06065 Iteration 1 RMS(Cart)= 0.04100843 RMS(Int)= 0.00085143 Iteration 2 RMS(Cart)= 0.00117537 RMS(Int)= 0.00002342 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00002341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72324 -0.00054 -0.00068 -0.00189 -0.00257 2.72067 R2 2.88304 -0.00003 0.00024 0.00020 0.00044 2.88348 R3 2.06785 0.00015 -0.00056 0.00000 -0.00056 2.06729 R4 2.06706 0.00020 -0.00042 0.00018 -0.00024 2.06683 R5 2.56581 0.00001 -0.00009 -0.00023 -0.00032 2.56549 R6 2.80003 -0.00028 -0.00229 -0.00225 -0.00454 2.79549 R7 2.30101 -0.00007 0.00072 0.00026 0.00098 2.30198 R8 2.65041 0.00080 -0.00133 0.00112 -0.00022 2.65019 R9 2.65020 0.00092 -0.00105 0.00176 0.00071 2.65091 R10 2.61865 0.00042 -0.00037 0.00092 0.00054 2.61919 R11 2.05065 0.00006 -0.00027 -0.00016 -0.00043 2.05021 R12 2.66164 0.00044 -0.00083 0.00061 -0.00022 2.66142 R13 2.05544 0.00004 -0.00010 -0.00017 -0.00027 2.05516 R14 2.66034 0.00058 -0.00108 0.00085 -0.00023 2.66011 R15 2.62329 0.00010 -0.00017 0.00020 0.00004 2.62332 R16 2.62199 0.00030 -0.00018 0.00078 0.00060 2.62259 R17 2.05554 0.00002 -0.00013 -0.00031 -0.00044 2.05510 R18 2.04875 0.00014 -0.00043 -0.00015 -0.00059 2.04817 R19 1.91136 0.00007 -0.00018 0.00002 -0.00017 1.91119 R20 1.91148 0.00003 -0.00015 -0.00007 -0.00023 1.91125 R21 2.76476 -0.00044 -0.00079 -0.00165 -0.00244 2.76232 R22 2.06924 0.00012 -0.00041 -0.00010 -0.00052 2.06872 R23 2.08975 0.00038 -0.00020 0.00122 0.00102 2.09077 R24 2.78881 0.00002 -0.00072 -0.00039 -0.00112 2.78770 R25 2.77146 -0.00040 -0.00126 -0.00190 -0.00316 2.76831 R26 2.89413 -0.00011 -0.00029 -0.00061 -0.00090 2.89323 R27 2.08263 0.00009 -0.00123 -0.00058 -0.00181 2.08082 R28 2.07388 -0.00004 0.00061 0.00006 0.00067 2.07456 R29 2.06750 0.00005 0.00027 0.00020 0.00048 2.06798 R30 2.07355 0.00000 -0.00003 -0.00032 -0.00035 2.07320 R31 2.06958 0.00008 -0.00019 -0.00005 -0.00023 2.06935 R32 2.88909 -0.00001 0.00036 0.00002 0.00038 2.88947 R33 2.07134 0.00005 -0.00022 -0.00024 -0.00046 2.07088 R34 2.09594 0.00004 -0.00034 -0.00012 -0.00046 2.09548 R35 2.07117 0.00011 -0.00022 0.00002 -0.00020 2.07097 R36 2.06936 -0.00002 0.00008 -0.00027 -0.00020 2.06916 R37 2.06899 0.00017 -0.00051 0.00005 -0.00046 2.06853 A1 1.86644 -0.00025 0.00151 -0.00056 0.00096 1.86739 A2 1.90543 -0.00013 0.00127 -0.00148 -0.00020 1.90523 A3 1.91817 0.00016 0.00044 0.00099 0.00143 1.91960 A4 1.96008 0.00039 -0.00349 0.00158 -0.00190 1.95817 A5 1.93519 -0.00018 0.00076 -0.00135 -0.00059 1.93460 A6 1.87857 0.00001 -0.00041 0.00079 0.00037 1.87894 A7 2.02095 -0.00006 0.00041 -0.00037 0.00004 2.02099 A8 1.96250 0.00056 -0.00103 0.00235 0.00131 1.96381 A9 2.14482 -0.00110 0.00259 -0.00421 -0.00163 2.14319 A10 2.17586 0.00054 -0.00156 0.00189 0.00032 2.17617 A11 2.06523 -0.00001 0.00081 -0.00016 0.00065 2.06588 A12 2.14565 0.00031 -0.00115 0.00147 0.00032 2.14598 A13 2.07229 -0.00030 0.00033 -0.00130 -0.00097 2.07132 A14 2.10997 0.00018 -0.00058 0.00095 0.00037 2.11034 A15 2.06833 -0.00012 0.00112 -0.00041 0.00071 2.06904 A16 2.10488 -0.00006 -0.00054 -0.00054 -0.00108 2.10380 A17 2.10258 -0.00009 0.00065 -0.00032 0.00034 2.10292 A18 2.09632 0.00000 -0.00056 -0.00042 -0.00098 2.09534 A19 2.08427 0.00009 -0.00009 0.00073 0.00064 2.08491 A20 2.07010 0.00011 -0.00038 0.00018 -0.00020 2.06989 A21 2.10597 -0.00006 0.00001 -0.00037 -0.00035 2.10562 A22 2.10624 -0.00004 0.00037 0.00015 0.00052 2.10676 A23 2.10462 0.00000 -0.00006 -0.00016 -0.00021 2.10441 A24 2.08357 0.00008 0.00013 0.00091 0.00104 2.08461 A25 2.09498 -0.00009 -0.00007 -0.00075 -0.00083 2.09415 A26 2.10680 0.00009 0.00003 0.00065 0.00068 2.10749 A27 2.08554 -0.00008 0.00045 -0.00051 -0.00007 2.08547 A28 2.09084 -0.00001 -0.00048 -0.00013 -0.00062 2.09023 A29 2.02756 0.00001 0.00027 -0.00023 0.00004 2.02760 A30 2.02749 -0.00008 0.00060 -0.00077 -0.00017 2.02732 A31 1.96590 0.00001 0.00057 -0.00009 0.00047 1.96637 A32 1.93182 0.00094 -0.00256 0.00457 0.00200 1.93382 A33 1.89052 -0.00062 0.00387 -0.00433 -0.00045 1.89007 A34 1.90616 -0.00009 -0.00141 0.00084 -0.00058 1.90557 A35 1.89820 -0.00020 -0.00046 -0.00289 -0.00333 1.89486 A36 1.97243 -0.00032 0.00124 0.00094 0.00216 1.97459 A37 1.86179 0.00023 -0.00041 0.00041 0.00000 1.86179 A38 1.97119 0.00043 0.00239 0.00456 0.00682 1.97801 A39 1.96131 -0.00003 0.00478 0.00325 0.00793 1.96924 A40 1.98081 -0.00039 0.00127 -0.00131 -0.00025 1.98055 A41 1.97852 0.00005 -0.00140 -0.00008 -0.00152 1.97700 A42 1.92224 -0.00010 -0.00054 -0.00235 -0.00294 1.91930 A43 1.89899 0.00023 0.00057 0.00424 0.00480 1.90379 A44 1.92102 -0.00002 -0.00150 -0.00332 -0.00485 1.91617 A45 1.89512 -0.00012 0.00373 0.00321 0.00694 1.90206 A46 1.84262 -0.00004 -0.00065 -0.00160 -0.00222 1.84040 A47 1.94837 -0.00017 -0.00290 -0.00331 -0.00620 1.94217 A48 1.93036 -0.00010 0.00219 0.00025 0.00243 1.93279 A49 1.92866 0.00004 0.00184 0.00166 0.00349 1.93215 A50 1.88735 0.00010 0.00057 0.00084 0.00143 1.88878 A51 1.87764 0.00009 -0.00096 0.00056 -0.00039 1.87725 A52 1.88945 0.00005 -0.00079 0.00007 -0.00075 1.88870 A53 1.98413 -0.00021 -0.00286 -0.00331 -0.00617 1.97796 A54 1.87177 0.00012 -0.00005 0.00173 0.00167 1.87344 A55 1.94693 0.00007 0.00166 0.00116 0.00282 1.94975 A56 1.89113 0.00005 0.00034 0.00100 0.00134 1.89247 A57 1.90485 0.00004 0.00107 0.00029 0.00136 1.90622 A58 1.85982 -0.00006 -0.00005 -0.00069 -0.00074 1.85908 A59 1.91624 0.00005 0.00119 0.00125 0.00244 1.91868 A60 1.95919 -0.00014 0.00021 -0.00107 -0.00086 1.95833 A61 1.93022 -0.00007 -0.00071 -0.00108 -0.00179 1.92843 A62 1.87377 0.00004 -0.00013 0.00068 0.00055 1.87432 A63 1.89303 0.00007 -0.00005 0.00132 0.00127 1.89430 A64 1.88936 0.00004 -0.00053 -0.00099 -0.00152 1.88784 D1 -3.08604 -0.00011 0.00921 0.00824 0.01746 -3.06858 D2 -0.96143 0.00014 0.00665 0.00897 0.01562 -0.94581 D3 1.09525 0.00016 0.00716 0.00963 0.01679 1.11204 D4 3.14125 0.00006 -0.00104 0.00709 0.00605 -3.13588 D5 -1.06237 0.00000 -0.00069 0.00358 0.00288 -1.05949 D6 0.95895 -0.00012 0.00020 0.00214 0.00233 0.96127 D7 1.05145 0.00015 -0.00156 0.00834 0.00680 1.05825 D8 3.13101 0.00009 -0.00120 0.00483 0.00363 3.13464 D9 -1.13085 -0.00003 -0.00032 0.00339 0.00307 -1.12778 D10 -1.05094 0.00000 0.00084 0.00719 0.00804 -1.04291 D11 1.02862 -0.00007 0.00119 0.00368 0.00487 1.03348 D12 3.04994 -0.00018 0.00208 0.00224 0.00431 3.05425 D13 -3.13572 0.00008 -0.00061 0.00157 0.00096 -3.13476 D14 0.00912 -0.00012 -0.00030 -0.00682 -0.00712 0.00201 D15 -3.13929 -0.00011 0.00067 -0.00406 -0.00339 3.14051 D16 0.00494 -0.00011 0.00085 -0.00453 -0.00367 0.00127 D17 -0.00102 0.00010 0.00036 0.00450 0.00486 0.00384 D18 -3.13997 0.00009 0.00054 0.00403 0.00458 -3.13540 D19 -3.13802 -0.00001 0.00030 -0.00043 -0.00012 -3.13814 D20 0.00037 -0.00001 0.00024 -0.00025 -0.00001 0.00036 D21 0.00105 -0.00001 0.00012 0.00003 0.00015 0.00120 D22 3.13943 0.00000 0.00006 0.00021 0.00026 3.13970 D23 3.13758 0.00001 -0.00028 0.00051 0.00023 3.13781 D24 -0.00086 0.00000 -0.00029 0.00000 -0.00029 -0.00114 D25 -0.00137 0.00001 -0.00010 0.00004 -0.00006 -0.00143 D26 -3.13980 0.00000 -0.00011 -0.00047 -0.00058 -3.14038 D27 -0.00068 0.00001 0.00005 0.00032 0.00037 -0.00030 D28 -3.13832 0.00001 0.00003 0.00069 0.00071 -3.13761 D29 -3.13900 0.00000 0.00012 0.00014 0.00026 -3.13874 D30 0.00655 0.00001 0.00009 0.00050 0.00059 0.00714 D31 0.00059 -0.00001 -0.00025 -0.00072 -0.00097 -0.00038 D32 -3.09652 -0.00001 -0.00017 0.00022 0.00005 -3.09647 D33 3.13826 -0.00001 -0.00022 -0.00109 -0.00131 3.13695 D34 0.04115 -0.00001 -0.00015 -0.00015 -0.00029 0.04086 D35 -0.00091 0.00001 0.00028 0.00079 0.00107 0.00015 D36 -3.13778 0.00001 0.00026 0.00108 0.00134 -3.13644 D37 3.09619 0.00001 0.00019 -0.00016 0.00002 3.09621 D38 -0.04068 0.00001 0.00017 0.00012 0.00029 -0.04038 D39 -2.77756 0.00004 -0.00094 0.00006 -0.00088 -2.77844 D40 -0.40396 -0.00004 0.00102 -0.00130 -0.00027 -0.40424 D41 0.40944 0.00003 -0.00084 0.00102 0.00018 0.40962 D42 2.78304 -0.00004 0.00112 -0.00034 0.00079 2.78383 D43 0.00132 -0.00001 -0.00010 -0.00046 -0.00056 0.00076 D44 3.13974 0.00000 -0.00009 0.00005 -0.00004 3.13970 D45 3.13816 -0.00001 -0.00008 -0.00074 -0.00082 3.13733 D46 -0.00661 0.00000 -0.00007 -0.00023 -0.00031 -0.00691 D47 -1.31380 -0.00033 0.00686 0.00519 0.01210 -1.30170 D48 2.70106 -0.00014 -0.00099 0.00005 -0.00099 2.70007 D49 2.89447 -0.00001 0.00392 0.00955 0.01353 2.90800 D50 0.62614 0.00018 -0.00393 0.00442 0.00044 0.62658 D51 0.83049 0.00003 0.00397 0.01039 0.01442 0.84490 D52 -1.43785 0.00022 -0.00387 0.00526 0.00133 -1.43652 D53 2.18278 -0.00017 -0.03294 -0.03996 -0.07289 2.10989 D54 -1.93950 -0.00024 -0.03642 -0.04618 -0.08256 -2.02207 D55 0.07241 -0.00022 -0.03717 -0.04698 -0.08414 -0.01173 D56 -1.84202 -0.00017 -0.02309 -0.03240 -0.05551 -1.89753 D57 0.31888 -0.00024 -0.02657 -0.03861 -0.06519 0.25370 D58 2.33080 -0.00021 -0.02732 -0.03942 -0.06676 2.26403 D59 -2.89768 0.00016 0.01414 0.01879 0.03293 -2.86475 D60 -0.80771 0.00018 0.01279 0.01920 0.03199 -0.77571 D61 1.22254 0.00021 0.01359 0.02003 0.03363 1.25617 D62 1.12212 -0.00007 0.00560 0.01058 0.01618 1.13829 D63 -3.07109 -0.00006 0.00424 0.01100 0.01524 -3.05585 D64 -1.04085 -0.00002 0.00505 0.01183 0.01688 -1.02397 D65 1.04878 -0.00008 -0.01100 0.00913 -0.00186 1.04692 D66 -3.13209 -0.00013 -0.01070 0.00815 -0.00255 -3.13464 D67 -1.04012 -0.00010 -0.00912 0.00948 0.00037 -1.03975 D68 -1.11279 0.00004 -0.00804 0.01481 0.00676 -1.10603 D69 0.98953 -0.00001 -0.00774 0.01383 0.00607 0.99559 D70 3.08149 0.00001 -0.00616 0.01516 0.00899 3.09048 D71 -3.12186 0.00016 -0.00855 0.01672 0.00818 -3.11368 D72 -1.01954 0.00011 -0.00825 0.01574 0.00749 -1.01205 D73 1.07243 0.00014 -0.00668 0.01707 0.01041 1.08284 D74 3.06349 0.00005 0.00839 0.00151 0.00989 3.07339 D75 -1.13697 0.00005 0.00917 0.00251 0.01167 -1.12529 D76 0.97514 -0.00004 0.00813 -0.00025 0.00789 0.98303 D77 0.98454 -0.00001 0.01001 0.00071 0.01072 0.99525 D78 3.06726 -0.00001 0.01079 0.00171 0.01250 3.07976 D79 -1.10382 -0.00009 0.00975 -0.00104 0.00871 -1.09511 D80 -1.03409 0.00001 0.00932 0.00083 0.01014 -1.02395 D81 1.04863 0.00002 0.01009 0.00183 0.01192 1.06055 D82 -3.12244 -0.00007 0.00906 -0.00093 0.00813 -3.11431 Item Value Threshold Converged? Maximum Force 0.001099 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.212948 0.001800 NO RMS Displacement 0.041008 0.001200 NO Predicted change in Energy=-6.810335D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068249 -0.389642 -0.110148 2 8 0 0.037406 -0.270791 1.320758 3 6 0 1.299170 -0.268441 1.821774 4 6 0 1.323007 -0.152610 3.296350 5 6 0 2.567040 -0.139519 3.943652 6 6 0 2.650786 -0.037138 5.323344 7 6 0 1.483066 0.056488 6.105107 8 6 0 0.234428 0.044180 5.455275 9 6 0 0.158838 -0.058339 4.073320 10 1 0 -0.809596 -0.068347 3.586749 11 1 0 -0.675952 0.120590 6.045235 12 7 0 1.564097 0.212794 7.482099 13 1 0 0.741833 -0.048371 8.009854 14 1 0 2.421912 -0.100592 7.916671 15 1 0 3.623009 -0.024562 5.810560 16 1 0 3.465971 -0.214345 3.340833 17 8 0 2.288953 -0.358280 1.117384 18 6 0 -1.548268 -0.265184 -0.459915 19 7 0 -1.752356 -0.382596 -1.902586 20 6 0 -1.341204 0.820538 -2.650645 21 6 0 -0.257578 0.542143 -3.695782 22 1 0 -0.599736 -0.184958 -4.438618 23 1 0 0.021387 1.463931 -4.221231 24 1 0 0.640934 0.132764 -3.222263 25 1 0 -2.217013 1.279766 -3.134937 26 1 0 -0.969945 1.573482 -1.943238 27 6 0 -3.094572 -0.855558 -2.250105 28 6 0 -3.208306 -1.347910 -3.693233 29 1 0 -4.211275 -1.751649 -3.872296 30 1 0 -3.044689 -0.544285 -4.418726 31 1 0 -2.475548 -2.137519 -3.887580 32 1 0 -3.330651 -1.689752 -1.579807 33 1 0 -3.863539 -0.077603 -2.068181 34 1 0 -2.088056 -1.078379 0.035826 35 1 0 -1.942704 0.679615 -0.040545 36 1 0 0.534819 0.392313 -0.580908 37 1 0 0.328612 -1.355550 -0.435326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439716 0.000000 3 C 2.369989 1.357597 0.000000 4 C 3.687277 2.360021 1.479311 0.000000 5 C 4.841550 3.646348 2.475173 1.402423 0.000000 6 C 6.086070 4.785921 3.760499 2.425909 1.386017 7 C 6.421449 5.008696 4.299574 2.821073 2.425965 8 C 5.590506 4.151175 3.799176 2.425837 2.785647 9 C 4.202706 2.763418 2.532579 1.402804 2.413056 10 H 3.784162 2.427573 2.757185 2.153933 3.396191 11 H 6.206319 4.794032 4.678683 3.409816 3.873152 12 N 7.789076 6.366063 5.686919 4.208579 3.694675 13 H 8.167443 6.729761 6.217023 4.750341 4.457991 14 H 8.409178 7.015761 6.199717 4.749491 3.975859 15 H 6.986662 5.751130 4.622782 3.409935 2.147936 16 H 4.942743 3.979817 2.646789 2.144314 1.084927 17 O 2.657860 2.262406 1.218157 2.392330 2.848329 18 C 1.525872 2.384364 3.648838 4.729316 6.028512 19 N 2.459492 3.688590 4.816192 6.044807 7.272879 20 C 3.088539 4.343226 5.306598 6.588762 7.725337 21 C 3.709561 5.090536 5.789986 7.202142 8.173377 22 H 4.365778 5.795147 6.542578 7.970428 8.960635 23 H 4.510518 5.807165 6.414964 7.798811 8.701536 24 H 3.234364 4.600669 5.102603 6.560411 7.425252 25 H 4.068594 5.228752 6.271321 7.479632 8.660713 26 H 2.833219 3.881981 4.766223 5.974137 7.078143 27 C 3.735656 4.785635 6.019125 7.125469 8.421947 28 C 4.859705 6.069179 7.204019 8.415213 9.650743 29 H 5.759643 6.871102 8.061473 9.196450 10.470604 30 H 5.238984 6.520413 7.608485 8.874265 10.078924 31 H 4.808238 6.076710 7.094975 8.365270 9.526169 32 H 3.807027 4.665891 5.918287 6.913483 8.227672 33 H 4.281996 5.171035 6.466973 7.462177 8.803313 34 H 2.138993 2.611673 3.913937 4.808681 6.149998 35 H 2.159106 2.584038 3.857044 4.742609 6.073105 36 H 1.093964 2.074479 2.606475 3.993910 4.988428 37 H 1.093717 2.084547 2.686688 4.044910 5.066038 6 7 8 9 10 6 C 0.000000 7 C 1.408365 0.000000 8 C 2.421323 1.407668 0.000000 9 C 2.787977 2.427946 1.387813 0.000000 10 H 3.871818 3.407933 2.143371 1.083843 0.000000 11 H 3.407814 2.160799 1.087513 2.148800 2.469355 12 N 2.429729 1.388202 2.429910 3.697031 4.570252 13 H 3.295689 2.046578 2.606126 3.979482 4.687343 14 H 2.604181 2.046429 3.296136 4.460341 5.402954 15 H 1.087546 2.161639 3.407849 3.875516 4.959359 16 H 2.150878 3.412693 3.870474 3.390871 4.285121 17 O 4.233692 5.069405 4.816674 3.655805 3.972761 18 C 7.150535 7.238230 6.185725 4.848424 4.118237 19 N 8.468829 8.647769 7.633320 6.282457 5.578562 20 C 8.958576 9.231656 8.294052 6.945089 6.322801 21 C 9.494145 9.966099 9.177794 7.803392 7.328894 22 H 10.289977 10.750186 9.931639 8.546610 8.028957 23 H 10.013284 10.523814 9.782426 8.434203 8.000186 24 H 8.780420 9.365620 8.687507 7.313992 6.964707 25 H 9.847447 10.028230 9.018203 7.706760 6.998521 26 H 8.276896 8.549526 7.650313 6.335295 5.770795 27 C 9.541282 9.570588 8.441839 7.155832 6.317411 28 C 10.832623 10.953938 9.873476 8.562709 7.771050 29 H 11.601173 11.629421 10.487748 9.224857 8.369126 30 H 11.296174 11.472251 10.420883 9.089201 8.325250 31 H 10.748582 10.969872 9.969590 8.639381 7.932369 32 H 9.282360 9.234670 8.075190 6.840752 5.973104 33 H 9.852548 9.767640 8.567996 7.341520 6.426888 34 H 7.176256 7.132811 6.002041 4.731846 3.906876 35 H 7.098252 7.063514 5.945395 4.678134 3.873067 36 H 6.286647 6.761268 6.053672 4.691086 4.403297 37 H 6.347675 6.789984 6.055353 4.694621 4.373728 11 12 13 14 15 11 H 0.000000 12 N 2.662874 0.000000 13 H 2.428660 1.011360 0.000000 14 H 3.626011 1.011391 1.683472 0.000000 15 H 4.307808 2.662612 3.624726 2.425720 0.000000 16 H 4.957974 4.577080 5.408163 4.694816 2.481981 17 O 5.770935 6.431262 7.070768 6.805467 4.890498 18 C 6.574705 8.543469 8.776591 9.271280 8.131351 19 N 8.036150 9.971242 10.226884 10.673418 9.408260 20 C 8.749333 10.558533 10.896801 11.255119 9.846298 21 C 9.759107 11.330137 11.763054 11.934901 10.283513 22 H 10.488582 12.122040 12.521298 12.719695 11.086160 23 H 10.377436 11.870688 12.345264 12.471525 10.762162 24 H 9.360602 10.744394 11.234031 11.282828 9.513644 25 H 9.380518 11.320630 11.607113 12.064951 10.762390 26 H 8.124841 9.854431 10.228618 10.560541 9.152615 27 C 8.695703 10.842525 10.983455 11.591588 10.525719 28 C 10.168926 12.251516 12.419928 12.963218 11.778802 29 H 10.693980 12.889384 12.985373 13.627359 12.574439 30 H 10.749300 12.784510 13.002048 13.499726 12.221563 31 H 10.344005 12.292775 12.500600 12.941196 11.649502 32 H 8.274420 10.473604 10.547077 11.216083 10.283179 33 H 8.719376 10.988694 11.080482 11.798504 10.868568 34 H 6.288447 8.393588 8.523749 9.132557 8.189892 35 H 6.241305 8.312987 8.517372 9.109110 8.106075 36 H 6.741333 8.130419 8.604548 8.718539 7.110665 37 H 6.722040 8.165277 8.555731 8.701304 7.185797 16 17 18 19 20 16 H 0.000000 17 O 2.519883 0.000000 18 C 6.292127 4.149796 0.000000 19 N 7.399506 5.045096 1.461758 0.000000 20 C 7.750982 5.363366 2.453766 1.475185 0.000000 21 C 7.996940 5.519253 3.576101 2.510988 1.531032 22 H 8.777852 6.264481 4.090993 2.792678 2.181202 23 H 8.477416 6.079731 4.427319 3.454264 2.176545 24 H 7.153709 4.667937 3.547047 2.781184 2.174546 25 H 8.744385 6.408522 3.160670 2.120859 1.101122 26 H 7.127067 4.870270 2.432160 2.107146 1.097808 27 C 8.643521 6.369428 2.438109 1.464925 2.458461 28 C 9.762634 7.371652 3.792408 2.501606 3.045526 29 H 10.645780 8.312121 4.576628 3.435163 4.043005 30 H 10.134511 7.689659 4.241386 2.833236 2.809042 31 H 9.552497 7.135533 4.014271 2.746445 3.401007 32 H 8.519601 6.373979 2.541739 2.074574 3.377300 33 H 9.110315 6.933958 2.825276 2.139518 2.740091 34 H 6.520494 4.565799 1.094722 2.086684 3.373545 35 H 6.441013 4.508320 1.106389 2.152144 2.682216 36 H 4.933532 2.554325 2.187737 2.752905 2.826066 37 H 5.040312 2.692284 2.170756 2.725788 3.525802 21 22 23 24 25 21 C 0.000000 22 H 1.094328 0.000000 23 H 1.097092 1.775355 0.000000 24 H 1.095050 1.766275 1.775889 0.000000 25 H 2.167492 2.541768 2.494872 3.080763 0.000000 26 H 2.154655 3.075075 2.486763 2.511276 1.749741 27 C 3.477368 3.385779 4.355980 3.984455 2.472377 28 C 3.504155 2.951727 4.314643 4.151007 2.863396 29 H 4.574316 3.977242 5.327020 5.245712 3.702737 30 H 3.077493 2.471296 3.670525 3.933667 2.379144 31 H 3.483786 2.763115 4.395048 3.912709 3.508725 32 H 4.347699 4.230260 5.306505 4.668267 3.532231 33 H 4.004514 4.035209 4.701553 4.654723 2.385680 34 H 4.461126 4.799370 5.388472 4.419209 3.953634 35 H 4.027320 4.679112 4.685183 4.134920 3.163967 36 H 3.217574 4.062312 3.829351 2.656197 3.857877 37 H 3.817778 4.272992 4.730427 3.174845 4.551153 26 27 28 29 30 26 H 0.000000 27 C 3.241673 0.000000 28 C 4.075202 1.529040 0.000000 29 H 5.028318 2.163680 1.095909 0.000000 30 H 3.862323 2.191414 1.094954 1.765570 0.000000 31 H 4.451835 2.169779 1.094617 1.778167 1.773254 32 H 4.043972 1.095862 2.144386 2.456590 3.074627 33 H 3.333854 1.108883 2.164210 2.485594 2.532464 34 H 3.492741 2.507629 3.903010 4.498307 4.587313 35 H 2.316355 2.926723 4.365173 5.073438 4.677688 36 H 2.348493 4.185197 5.169712 6.160780 5.330941 37 H 3.541084 3.906610 4.808721 5.707909 5.282497 31 32 33 34 35 31 H 0.000000 32 H 2.501503 0.000000 33 H 3.078959 1.766777 0.000000 34 H 4.082285 2.127931 2.929290 0.000000 35 H 4.797900 3.147955 2.893837 1.765646 0.000000 36 H 5.137746 4.502738 4.666729 3.069653 2.551990 37 H 4.515844 3.848601 4.676911 2.477719 3.075162 36 37 36 H 0.000000 37 H 1.765995 0.000000 Stoichiometry C13H20N2O2 Framework group C1[X(C13H20N2O2)] Deg. of freedom 105 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 -1.315041 0.414871 -0.238996 2 8 0 0.046494 -0.030637 -0.095723 3 6 0 1.000792 0.916750 -0.282388 4 6 0 2.370381 0.379528 -0.127543 5 6 0 3.452664 1.255292 -0.296337 6 6 0 4.757937 0.807345 -0.167309 7 6 0 5.023584 -0.541739 0.137479 8 6 0 3.937202 -1.420558 0.307714 9 6 0 2.633032 -0.964357 0.177162 10 1 0 1.806459 -1.652864 0.309265 11 1 0 4.126478 -2.464141 0.548116 12 7 0 6.327256 -0.982431 0.320055 13 1 0 6.481624 -1.976013 0.211355 14 1 0 7.051097 -0.425704 -0.114709 15 1 0 5.586678 1.499444 -0.297472 16 1 0 3.247141 2.293791 -0.533711 17 8 0 0.736850 2.074927 -0.552328 18 6 0 -2.211031 -0.769131 0.112610 19 7 0 -3.621828 -0.407969 -0.013678 20 6 0 -4.105642 0.450622 1.084010 21 6 0 -4.653045 1.796982 0.602634 22 1 0 -5.496201 1.661128 -0.081607 23 1 0 -4.993967 2.403470 1.450900 24 1 0 -3.880929 2.359921 0.067776 25 1 0 -4.876990 -0.079527 1.664041 26 1 0 -3.282756 0.630863 1.787966 27 6 0 -4.483380 -1.563905 -0.273570 28 6 0 -5.872770 -1.180893 -0.784317 29 1 0 -6.444234 -2.084313 -1.025724 30 1 0 -6.447031 -0.619550 -0.039977 31 1 0 -5.793380 -0.567651 -1.687543 32 1 0 -3.989320 -2.174196 -1.038007 33 1 0 -4.588776 -2.206961 0.623643 34 1 0 -1.995520 -1.582867 -0.587252 35 1 0 -1.945576 -1.139043 1.120973 36 1 0 -1.483955 1.271142 0.420569 37 1 0 -1.493684 0.746708 -1.265732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3636737 0.1445521 0.1345999 Standard basis: 6-31G(d) (6D, 7F) There are 295 symmetry adapted cartesian basis functions of A symmetry. There are 295 symmetry adapted basis functions of A symmetry. 295 basis functions, 556 primitive gaussians, 295 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1155.7032037213 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 295 RedAO= T EigKep= 4.08D-04 NBF= 295 NBsUse= 295 1.00D-06 EigRej= -1.00D+00 NBFU= 295 Initial guess from the checkpoint file: "/scratch/webmo-13362/379051/Gau-18341.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002436 -0.000076 0.000558 Ang= 0.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=966372062. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.386768866 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0095 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 -0.000392853 0.000538282 -0.000108306 2 8 -0.000263344 0.000067567 -0.000512055 3 6 0.001003318 -0.000700653 -0.000263316 4 6 -0.000410441 0.000145349 -0.000148983 5 6 0.000525892 0.000039879 0.000653440 6 6 0.000534315 -0.000061536 -0.000128545 7 6 0.000228489 0.000129035 0.000359457 8 6 -0.000451963 -0.000060113 -0.000355997 9 6 -0.000244250 0.000124761 0.000767188 10 1 -0.000298259 -0.000006373 -0.000220074 11 1 -0.000135132 -0.000005446 0.000090940 12 7 -0.000095104 0.000163811 -0.000087320 13 1 -0.000084450 -0.000074167 0.000100002 14 1 0.000091089 -0.000097562 0.000044266 15 1 0.000102366 -0.000006800 0.000093233 16 1 0.000113779 -0.000023291 -0.000213353 17 8 -0.000736089 0.000302923 -0.000117203 18 6 0.000330324 -0.000218747 -0.000729313 19 7 -0.000359884 0.000083922 0.000188618 20 6 0.000115382 0.000038781 0.000325413 21 6 0.000199497 -0.000101184 -0.000043987 22 1 -0.000065666 -0.000025970 -0.000149510 23 1 -0.000080816 0.000179673 -0.000014253 24 1 0.000118696 -0.000051790 0.000107900 25 1 -0.000133604 -0.000181371 -0.000124174 26 1 0.000201188 0.000340630 0.000106725 27 6 -0.000010391 0.000085803 0.000047491 28 6 -0.000239227 -0.000128790 0.000099144 29 1 -0.000181248 -0.000041893 -0.000049276 30 1 0.000073855 0.000172130 -0.000002514 31 1 0.000281715 -0.000184304 -0.000053829 32 1 -0.000220744 -0.000127109 0.000046615 33 1 -0.000064119 0.000123411 -0.000022007 34 1 0.000220331 -0.000408423 0.000350683 35 1 -0.000058861 0.000222913 -0.000109349 36 1 0.000429868 0.000163533 0.000059319 37 1 -0.000043661 -0.000416879 0.000012930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001003318 RMS 0.000273103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000968997 RMS 0.000214297 Search for a local minimum. Step number 8 out of a maximum of 193 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 5 6 7 8 DE= -8.17D-05 DEPred=-6.81D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 3.4726D+00 5.8898D-01 Trust test= 1.20D+00 RLast= 1.96D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00152 0.00244 0.00262 0.00352 0.00814 Eigenvalues --- 0.00853 0.01445 0.01979 0.02029 0.02267 Eigenvalues --- 0.02556 0.02575 0.02734 0.02742 0.02820 Eigenvalues --- 0.02827 0.02834 0.02835 0.02839 0.02840 Eigenvalues --- 0.02849 0.04011 0.04035 0.04467 0.04730 Eigenvalues --- 0.05344 0.05378 0.05404 0.05446 0.05489 Eigenvalues --- 0.05513 0.05591 0.05625 0.05753 0.09120 Eigenvalues --- 0.09562 0.09619 0.11244 0.12751 0.12985 Eigenvalues --- 0.13138 0.13769 0.15746 0.15801 0.15954 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16005 0.16007 0.16030 0.16187 0.18157 Eigenvalues --- 0.19995 0.20769 0.21937 0.22085 0.22325 Eigenvalues --- 0.22948 0.24070 0.24392 0.24970 0.25147 Eigenvalues --- 0.25974 0.28005 0.28252 0.28904 0.29633 Eigenvalues --- 0.30752 0.31796 0.31828 0.31855 0.31885 Eigenvalues --- 0.31950 0.31995 0.32047 0.32074 0.32079 Eigenvalues --- 0.32138 0.32287 0.32382 0.32909 0.33088 Eigenvalues --- 0.33216 0.33252 0.33306 0.33870 0.36276 Eigenvalues --- 0.36962 0.39054 0.42935 0.44404 0.44468 Eigenvalues --- 0.48946 0.49726 0.50274 0.50631 0.52686 Eigenvalues --- 0.56177 0.56428 0.57467 0.62900 1.01267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.42713704D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23986 -0.13705 -0.09520 -0.00397 -0.00363 Iteration 1 RMS(Cart)= 0.02895976 RMS(Int)= 0.00031777 Iteration 2 RMS(Cart)= 0.00048004 RMS(Int)= 0.00001008 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00001008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72067 0.00005 -0.00097 -0.00031 -0.00128 2.71939 R2 2.88348 -0.00013 0.00028 -0.00031 -0.00003 2.88345 R3 2.06729 0.00033 -0.00030 0.00054 0.00024 2.06753 R4 2.06683 0.00035 -0.00021 0.00075 0.00054 2.06737 R5 2.56549 0.00035 -0.00011 0.00075 0.00064 2.56613 R6 2.79549 0.00097 -0.00199 0.00049 -0.00150 2.79400 R7 2.30198 -0.00055 0.00046 -0.00018 0.00028 2.30226 R8 2.65019 0.00097 -0.00028 0.00132 0.00104 2.65123 R9 2.65091 0.00071 0.00014 0.00101 0.00115 2.65206 R10 2.61919 0.00015 0.00015 0.00021 0.00036 2.61955 R11 2.05021 0.00021 -0.00023 0.00045 0.00022 2.05043 R12 2.66142 0.00051 -0.00021 0.00071 0.00050 2.66192 R13 2.05516 0.00013 -0.00014 0.00020 0.00006 2.05523 R14 2.66011 0.00067 -0.00025 0.00094 0.00069 2.66080 R15 2.62332 0.00005 0.00007 0.00002 0.00008 2.62341 R16 2.62259 -0.00002 0.00021 -0.00008 0.00013 2.62271 R17 2.05510 0.00016 -0.00020 0.00026 0.00006 2.05516 R18 2.04817 0.00037 -0.00035 0.00081 0.00046 2.04863 R19 1.91119 0.00014 -0.00008 0.00021 0.00013 1.91132 R20 1.91125 0.00013 -0.00010 0.00019 0.00010 1.91135 R21 2.76232 -0.00042 -0.00066 -0.00173 -0.00239 2.75993 R22 2.06872 0.00035 -0.00028 0.00080 0.00051 2.06924 R23 2.09077 0.00017 0.00023 0.00055 0.00077 2.09155 R24 2.78770 0.00016 -0.00050 0.00000 -0.00050 2.78719 R25 2.76831 0.00035 -0.00103 0.00019 -0.00084 2.76746 R26 2.89323 0.00019 -0.00027 0.00050 0.00024 2.89347 R27 2.08082 0.00009 -0.00072 -0.00035 -0.00107 2.07975 R28 2.07456 0.00037 0.00024 0.00128 0.00152 2.07607 R29 2.06798 0.00014 0.00015 0.00050 0.00065 2.06862 R30 2.07320 0.00014 -0.00018 0.00028 0.00011 2.07331 R31 2.06935 0.00016 -0.00016 0.00026 0.00010 2.06945 R32 2.88947 0.00007 0.00013 0.00050 0.00063 2.89009 R33 2.07088 0.00017 -0.00022 0.00030 0.00009 2.07096 R34 2.09548 0.00013 -0.00019 0.00021 0.00002 2.09550 R35 2.07097 0.00019 -0.00015 0.00037 0.00022 2.07119 R36 2.06916 0.00014 -0.00008 0.00034 0.00026 2.06942 R37 2.06853 0.00033 -0.00030 0.00068 0.00038 2.06891 A1 1.86739 -0.00042 0.00062 -0.00212 -0.00150 1.86589 A2 1.90523 -0.00003 -0.00002 0.00040 0.00038 1.90560 A3 1.91960 0.00010 0.00073 -0.00113 -0.00041 1.91919 A4 1.95817 0.00050 -0.00116 0.00341 0.00226 1.96043 A5 1.93460 -0.00013 -0.00012 -0.00139 -0.00152 1.93308 A6 1.87894 -0.00003 0.00000 0.00077 0.00077 1.87971 A7 2.02099 0.00016 -0.00004 0.00098 0.00095 2.02193 A8 1.96381 0.00030 0.00043 -0.00012 0.00028 1.96409 A9 2.14319 -0.00074 -0.00036 -0.00069 -0.00108 2.14211 A10 2.17617 0.00044 -0.00007 0.00087 0.00078 2.17695 A11 2.06588 -0.00005 0.00033 -0.00015 0.00019 2.06607 A12 2.14598 0.00020 0.00001 0.00043 0.00044 2.14642 A13 2.07132 -0.00015 -0.00035 -0.00028 -0.00063 2.07070 A14 2.11034 0.00013 0.00007 0.00043 0.00050 2.11084 A15 2.06904 -0.00018 0.00041 -0.00075 -0.00034 2.06870 A16 2.10380 0.00005 -0.00048 0.00031 -0.00016 2.10364 A17 2.10292 -0.00017 0.00024 -0.00056 -0.00032 2.10260 A18 2.09534 0.00012 -0.00045 0.00033 -0.00012 2.09523 A19 2.08491 0.00005 0.00021 0.00024 0.00044 2.08536 A20 2.06989 0.00013 -0.00016 0.00040 0.00024 2.07013 A21 2.10562 0.00001 -0.00012 0.00002 -0.00010 2.10552 A22 2.10676 -0.00014 0.00026 -0.00039 -0.00013 2.10663 A23 2.10441 0.00005 -0.00008 0.00004 -0.00004 2.10437 A24 2.08461 -0.00003 0.00037 0.00012 0.00048 2.08509 A25 2.09415 -0.00002 -0.00029 -0.00016 -0.00044 2.09371 A26 2.10749 0.00001 0.00028 -0.00003 0.00025 2.10773 A27 2.08547 -0.00007 0.00003 -0.00036 -0.00034 2.08513 A28 2.09023 0.00006 -0.00030 0.00039 0.00009 2.09032 A29 2.02760 0.00003 -0.00005 -0.00006 -0.00011 2.02749 A30 2.02732 -0.00006 -0.00005 -0.00052 -0.00057 2.02675 A31 1.96637 -0.00003 0.00013 -0.00036 -0.00024 1.96614 A32 1.93382 0.00064 0.00053 0.00242 0.00296 1.93678 A33 1.89007 -0.00051 0.00046 -0.00251 -0.00205 1.88801 A34 1.90557 -0.00011 -0.00048 -0.00103 -0.00151 1.90406 A35 1.89486 0.00010 -0.00100 0.00102 0.00002 1.89489 A36 1.97459 -0.00035 0.00060 -0.00112 -0.00052 1.97407 A37 1.86179 0.00020 -0.00014 0.00108 0.00094 1.86273 A38 1.97801 -0.00026 0.00229 -0.00026 0.00198 1.97998 A39 1.96924 0.00011 0.00283 0.00244 0.00523 1.97447 A40 1.98055 0.00012 0.00026 0.00054 0.00073 1.98128 A41 1.97700 0.00025 -0.00049 0.00043 -0.00009 1.97691 A42 1.91930 -0.00021 -0.00091 -0.00236 -0.00329 1.91600 A43 1.90379 0.00010 0.00136 0.00212 0.00346 1.90725 A44 1.91617 -0.00003 -0.00187 -0.00168 -0.00356 1.91261 A45 1.90206 -0.00023 0.00271 0.00108 0.00378 1.90584 A46 1.84040 0.00010 -0.00071 0.00049 -0.00020 1.84020 A47 1.94217 0.00006 -0.00208 -0.00099 -0.00306 1.93911 A48 1.93279 -0.00021 0.00097 -0.00084 0.00013 1.93291 A49 1.93215 -0.00001 0.00125 0.00098 0.00224 1.93438 A50 1.88878 0.00003 0.00040 0.00021 0.00062 1.88940 A51 1.87725 0.00004 -0.00018 0.00048 0.00031 1.87756 A52 1.88870 0.00010 -0.00038 0.00020 -0.00018 1.88852 A53 1.97796 -0.00003 -0.00221 -0.00163 -0.00384 1.97412 A54 1.87344 0.00016 0.00057 0.00161 0.00218 1.87562 A55 1.94975 -0.00004 0.00103 0.00034 0.00137 1.95112 A56 1.89247 -0.00012 0.00045 -0.00025 0.00020 1.89267 A57 1.90622 0.00004 0.00051 0.00048 0.00100 1.90721 A58 1.85908 -0.00002 -0.00024 -0.00050 -0.00075 1.85833 A59 1.91868 0.00007 0.00074 0.00129 0.00204 1.92072 A60 1.95833 -0.00019 -0.00007 -0.00143 -0.00151 1.95683 A61 1.92843 -0.00001 -0.00058 -0.00050 -0.00108 1.92735 A62 1.87432 0.00006 0.00019 0.00047 0.00066 1.87497 A63 1.89430 0.00004 0.00026 0.00094 0.00120 1.89550 A64 1.88784 0.00005 -0.00053 -0.00070 -0.00123 1.88661 D1 -3.06858 -0.00021 0.00569 0.00309 0.00878 -3.05980 D2 -0.94581 0.00013 0.00465 0.00616 0.01082 -0.93499 D3 1.11204 0.00014 0.00506 0.00668 0.01174 1.12378 D4 -3.13588 -0.00002 0.00415 0.00818 0.01234 -3.12354 D5 -1.05949 0.00016 0.00353 0.00930 0.01283 -1.04666 D6 0.96127 0.00006 0.00336 0.00867 0.01203 0.97330 D7 1.05825 -0.00001 0.00446 0.00706 0.01152 1.06977 D8 3.13464 0.00017 0.00383 0.00818 0.01201 -3.13653 D9 -1.12778 0.00007 0.00367 0.00754 0.01121 -1.11657 D10 -1.04291 -0.00022 0.00534 0.00471 0.01006 -1.03285 D11 1.03348 -0.00004 0.00472 0.00583 0.01055 1.04404 D12 3.05425 -0.00014 0.00455 0.00520 0.00975 3.06400 D13 -3.13476 -0.00015 -0.00051 -0.00689 -0.00739 3.14103 D14 0.00201 0.00018 -0.00186 0.00797 0.00611 0.00812 D15 3.14051 0.00014 -0.00036 0.00695 0.00660 -3.13608 D16 0.00127 0.00014 -0.00049 0.00686 0.00637 0.00764 D17 0.00384 -0.00019 0.00102 -0.00824 -0.00722 -0.00338 D18 -3.13540 -0.00019 0.00089 -0.00833 -0.00745 3.14034 D19 -3.13814 0.00000 0.00001 0.00037 0.00038 -3.13776 D20 0.00036 0.00000 0.00003 -0.00007 -0.00003 0.00032 D21 0.00120 0.00001 0.00014 0.00046 0.00060 0.00180 D22 3.13970 0.00000 0.00016 0.00002 0.00018 3.13988 D23 3.13781 -0.00001 0.00003 -0.00050 -0.00046 3.13734 D24 -0.00114 0.00001 -0.00013 0.00003 -0.00011 -0.00125 D25 -0.00143 -0.00001 -0.00010 -0.00059 -0.00069 -0.00212 D26 -3.14038 0.00000 -0.00027 -0.00007 -0.00033 -3.14071 D27 -0.00030 -0.00001 0.00013 -0.00026 -0.00012 -0.00043 D28 -3.13761 -0.00001 0.00026 -0.00040 -0.00014 -3.13775 D29 -3.13874 0.00000 0.00011 0.00019 0.00030 -3.13844 D30 0.00714 0.00000 0.00024 0.00004 0.00028 0.00742 D31 -0.00038 0.00001 -0.00044 0.00018 -0.00026 -0.00065 D32 -3.09647 -0.00002 0.00006 -0.00068 -0.00062 -3.09709 D33 3.13695 0.00002 -0.00057 0.00032 -0.00025 3.13670 D34 0.04086 -0.00001 -0.00007 -0.00054 -0.00060 0.04026 D35 0.00015 -0.00002 0.00048 -0.00031 0.00017 0.00033 D36 -3.13644 -0.00002 0.00058 -0.00040 0.00019 -3.13626 D37 3.09621 0.00002 -0.00003 0.00056 0.00053 3.09674 D38 -0.04038 0.00002 0.00007 0.00047 0.00054 -0.03984 D39 -2.77844 0.00005 -0.00030 0.00092 0.00062 -2.77782 D40 -0.40424 -0.00002 -0.00021 -0.00039 -0.00060 -0.40484 D41 0.40962 0.00001 0.00023 0.00002 0.00025 0.40987 D42 2.78383 -0.00006 0.00031 -0.00128 -0.00097 2.78286 D43 0.00076 0.00002 -0.00021 0.00052 0.00031 0.00107 D44 3.13970 0.00000 -0.00005 0.00000 -0.00005 3.13966 D45 3.13733 0.00002 -0.00031 0.00061 0.00030 3.13763 D46 -0.00691 0.00001 -0.00015 0.00009 -0.00006 -0.00697 D47 -1.30170 0.00000 0.00713 0.01082 0.01798 -1.28372 D48 2.70007 -0.00004 0.00217 0.00802 0.01016 2.71023 D49 2.90800 0.00019 0.00687 0.01183 0.01872 2.92672 D50 0.62658 0.00015 0.00191 0.00902 0.01091 0.63749 D51 0.84490 0.00008 0.00734 0.01048 0.01785 0.86275 D52 -1.43652 0.00004 0.00238 0.00768 0.01004 -1.42648 D53 2.10989 -0.00009 -0.02105 -0.02368 -0.04473 2.06516 D54 -2.02207 -0.00011 -0.02456 -0.02734 -0.05189 -2.07395 D55 -0.01173 -0.00005 -0.02514 -0.02686 -0.05200 -0.06374 D56 -1.89753 -0.00006 -0.01471 -0.01991 -0.03463 -1.93216 D57 0.25370 -0.00007 -0.01822 -0.02357 -0.04179 0.21191 D58 2.26403 -0.00001 -0.01880 -0.02309 -0.04191 2.22212 D59 -2.86475 0.00000 0.01074 0.01434 0.02508 -2.83967 D60 -0.77571 -0.00005 0.01034 0.01413 0.02448 -0.75124 D61 1.25617 0.00000 0.01095 0.01468 0.02563 1.28180 D62 1.13829 0.00016 0.00471 0.01193 0.01663 1.15493 D63 -3.05585 0.00010 0.00431 0.01172 0.01603 -3.03982 D64 -1.02397 0.00016 0.00492 0.01227 0.01718 -1.00679 D65 1.04692 -0.00003 0.00100 0.00004 0.00104 1.04796 D66 -3.13464 -0.00009 0.00079 -0.00092 -0.00013 -3.13478 D67 -1.03975 -0.00011 0.00176 -0.00057 0.00119 -1.03856 D68 -1.10603 0.00009 0.00398 0.00407 0.00805 -1.09799 D69 0.99559 0.00002 0.00377 0.00311 0.00687 1.00246 D70 3.09048 0.00001 0.00474 0.00346 0.00819 3.09867 D71 -3.11368 0.00011 0.00433 0.00380 0.00814 -3.10554 D72 -1.01205 0.00005 0.00412 0.00284 0.00696 -1.00509 D73 1.08284 0.00003 0.00508 0.00319 0.00828 1.09112 D74 3.07339 0.00008 0.00399 0.00367 0.00767 3.08105 D75 -1.12529 0.00007 0.00469 0.00420 0.00889 -1.11640 D76 0.98303 0.00000 0.00356 0.00199 0.00555 0.98858 D77 0.99525 -0.00003 0.00435 0.00283 0.00718 1.00243 D78 3.07976 -0.00004 0.00504 0.00336 0.00840 3.08816 D79 -1.09511 -0.00011 0.00391 0.00115 0.00507 -1.09004 D80 -1.02395 0.00003 0.00412 0.00330 0.00742 -1.01653 D81 1.06055 0.00003 0.00481 0.00383 0.00865 1.06920 D82 -3.11431 -0.00005 0.00369 0.00162 0.00531 -3.10900 Item Value Threshold Converged? Maximum Force 0.000969 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.118625 0.001800 NO RMS Displacement 0.028976 0.001200 NO Predicted change in Energy=-2.863707D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072462 -0.377659 -0.117236 2 8 0 0.034539 -0.273359 1.314023 3 6 0 1.297030 -0.260682 1.813975 4 6 0 1.321584 -0.150819 3.288203 5 6 0 2.566755 -0.120071 3.933907 6 6 0 2.651712 -0.022656 5.314076 7 6 0 1.483779 0.048181 6.098390 8 6 0 0.233885 0.018671 5.450737 9 6 0 0.157258 -0.078622 4.068392 10 1 0 -0.812010 -0.102107 3.583408 11 1 0 -0.676748 0.077560 6.042372 12 7 0 1.564817 0.198746 7.476066 13 1 0 0.747927 -0.078871 8.003900 14 1 0 2.428398 -0.103680 7.907092 15 1 0 3.624703 0.003615 5.799283 16 1 0 3.465718 -0.177631 3.329035 17 8 0 2.286564 -0.324133 1.106119 18 6 0 -1.553873 -0.254903 -0.461609 19 7 0 -1.767350 -0.373902 -1.901505 20 6 0 -1.340423 0.817770 -2.658496 21 6 0 -0.223943 0.526967 -3.665149 22 1 0 -0.542846 -0.215200 -4.403925 23 1 0 0.065817 1.440681 -4.198913 24 1 0 0.662774 0.130366 -3.159490 25 1 0 -2.203961 1.255749 -3.181659 26 1 0 -1.001007 1.591284 -1.956060 27 6 0 -3.113827 -0.834480 -2.247286 28 6 0 -3.219473 -1.358430 -3.680217 29 1 0 -4.227999 -1.745570 -3.865342 30 1 0 -3.027832 -0.574922 -4.420902 31 1 0 -2.499381 -2.166321 -3.845762 32 1 0 -3.369194 -1.649389 -1.560465 33 1 0 -3.873018 -0.041572 -2.090549 34 1 0 -2.089396 -1.068480 0.038708 35 1 0 -1.946212 0.690715 -0.041038 36 1 0 0.528689 0.410080 -0.581042 37 1 0 0.325032 -1.340241 -0.452318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439038 0.000000 3 C 2.370394 1.357938 0.000000 4 C 3.686710 2.359849 1.478519 0.000000 5 C 4.841857 3.646835 2.475093 1.402972 0.000000 6 C 6.086567 4.786739 3.760655 2.426897 1.386209 7 C 6.421622 5.009377 4.299591 2.821890 2.426136 8 C 5.590460 4.151798 3.799257 2.426596 2.786091 9 C 4.202580 2.763971 2.532711 1.403411 2.413603 10 H 3.783864 2.428186 2.757551 2.154471 3.396943 11 H 6.205897 4.794409 4.678626 3.410416 3.873628 12 N 7.789170 6.366743 5.687008 4.209461 3.694918 13 H 8.167935 6.730617 6.216892 4.751006 4.458102 14 H 8.409471 7.016260 6.199251 4.749884 3.975627 15 H 6.987102 5.751830 4.622834 3.410826 2.148064 16 H 4.943229 3.980255 2.646793 2.144690 1.085043 17 O 2.657907 2.262171 1.218304 2.392219 2.848952 18 C 1.525857 2.382490 3.647734 4.726539 6.026467 19 N 2.460950 3.687348 4.817472 6.043537 7.273302 20 C 3.081360 4.343039 5.303038 6.586932 7.720451 21 C 3.664557 5.049702 5.740605 7.155218 8.121102 22 H 4.315478 5.747319 6.484557 7.915116 8.899331 23 H 4.470522 5.773333 6.369093 7.756721 8.650630 24 H 3.170800 4.535415 5.028971 6.487359 7.348751 25 H 4.074555 5.249782 6.285925 7.501134 8.676629 26 H 2.849597 3.904188 4.787892 5.994301 7.095729 27 C 3.741082 4.786438 6.023184 7.126142 8.425351 28 C 4.853908 6.058746 7.196527 8.404665 9.643073 29 H 5.760899 6.867493 8.061357 9.193166 10.470874 30 H 5.224429 6.508334 7.594529 8.861578 10.065243 31 H 4.794909 6.052060 7.076498 8.339992 9.506635 32 H 3.816890 4.662782 5.923597 6.910766 8.231793 33 H 4.295479 5.187855 6.482493 7.478422 8.818781 34 H 2.137656 2.601873 3.907939 4.799594 6.144249 35 H 2.158279 2.586311 3.855496 4.740307 6.068314 36 H 1.094090 2.074257 2.603147 3.989279 4.981921 37 H 1.094004 2.083886 2.691898 4.049609 5.074752 6 7 8 9 10 6 C 0.000000 7 C 1.408628 0.000000 8 C 2.422038 1.408034 0.000000 9 C 2.788756 2.428297 1.387881 0.000000 10 H 3.872840 3.408573 2.143688 1.084086 0.000000 11 H 3.408680 2.161453 1.087544 2.148617 2.469226 12 N 2.429930 1.388247 2.430178 3.697350 4.570843 13 H 3.295862 2.046604 2.606223 3.979587 4.687717 14 H 2.603875 2.046160 3.296140 4.460304 5.403192 15 H 1.087579 2.162176 3.408717 3.876328 4.960413 16 H 2.151049 3.412975 3.871033 3.391513 4.285950 17 O 4.234516 5.070094 4.817334 3.656403 3.973338 18 C 7.148386 7.235522 6.182779 4.845612 4.115322 19 N 8.468535 8.645595 7.629844 6.279410 5.574121 20 C 8.955745 9.233171 8.299197 6.949647 6.331411 21 C 9.444467 9.923318 9.141518 7.766577 7.299530 22 H 10.231413 10.699308 9.887990 8.502291 7.992667 23 H 9.966202 10.487332 9.755312 8.406247 7.982187 24 H 8.705206 9.294576 8.621625 7.248552 6.906208 25 H 9.868606 10.058676 9.054927 7.740746 7.038994 26 H 8.294699 8.569101 7.671943 6.358002 5.795602 27 C 9.543306 9.569084 8.437689 7.152560 6.311238 28 C 10.823697 10.941677 9.858824 8.548753 7.754642 29 H 11.600024 11.624023 10.479040 9.217013 8.357860 30 H 11.284149 11.462914 10.413472 9.080707 8.318798 31 H 10.725283 10.938727 9.933268 8.605234 7.893084 32 H 9.282073 9.224487 8.057391 6.825482 5.949177 33 H 9.869191 9.785809 8.587274 7.360507 6.447265 34 H 7.169474 7.122798 5.989122 4.718647 3.889793 35 H 7.094156 7.061888 5.946769 4.680159 3.879638 36 H 6.280677 6.757069 6.051650 4.689780 4.404822 37 H 6.356160 6.795748 6.058136 4.696451 4.371834 11 12 13 14 15 11 H 0.000000 12 N 2.663603 0.000000 13 H 2.429355 1.011429 0.000000 14 H 3.626563 1.011443 1.683440 0.000000 15 H 4.308948 2.663232 3.625324 2.426008 0.000000 16 H 4.958563 4.577439 5.408373 4.694689 2.481985 17 O 5.771409 6.431994 7.071558 6.806022 4.891198 18 C 6.571274 8.540416 8.774629 9.269115 8.129160 19 N 8.031090 9.968456 10.224026 10.671733 9.408448 20 C 8.757481 10.560917 10.901920 11.255431 9.841207 21 C 9.728461 11.288670 11.725113 11.889045 10.230418 22 H 10.451256 12.072604 12.475528 12.664985 11.023692 23 H 10.358254 11.836154 12.315964 12.430696 10.709564 24 H 9.298998 10.673959 11.165675 11.208989 9.436562 25 H 9.423548 11.353768 11.645239 12.094097 10.779540 26 H 8.146865 9.873582 10.249341 10.579011 9.168600 27 C 8.688475 10.839781 10.980478 11.591450 10.528887 28 C 10.151662 12.238337 12.405488 12.951393 11.771102 29 H 10.681666 12.882726 12.977544 13.623275 12.574957 30 H 10.743995 12.776104 12.995312 13.489698 12.208321 31 H 10.302047 12.259488 12.462622 12.909960 11.629270 32 H 8.248318 10.460352 10.530636 11.208743 10.286540 33 H 8.739264 11.006722 11.101911 11.817975 10.884269 34 H 6.273194 8.382925 8.513167 9.124295 8.184408 35 H 6.244628 8.311210 8.518901 9.107197 8.100404 36 H 6.740420 8.126206 8.601649 8.713281 7.103454 37 H 6.722702 8.170975 8.560229 8.708213 7.195575 16 17 18 19 20 16 H 0.000000 17 O 2.520560 0.000000 18 C 6.290568 4.148677 0.000000 19 N 7.401491 5.048019 1.460491 0.000000 20 C 7.742115 5.350823 2.454079 1.474919 0.000000 21 C 7.939060 5.458207 3.555658 2.510799 1.531157 22 H 8.710262 6.194999 4.070086 2.790466 2.179375 23 H 8.417141 6.015784 4.412011 3.454171 2.176789 24 H 7.074766 4.586794 3.512907 2.782502 2.176308 25 H 8.751513 6.406706 3.178578 2.117826 1.100556 26 H 7.142333 4.884044 2.438739 2.110027 1.098610 27 C 8.649695 6.377304 2.440903 1.464479 2.458452 28 C 9.757852 7.368530 3.788329 2.498354 3.051326 29 H 10.649449 8.317177 4.578039 3.434082 4.045403 30 H 10.118575 7.671614 4.236858 2.824285 2.809451 31 H 9.540179 7.128819 4.000000 2.743860 3.414321 32 H 8.531665 6.391758 2.539187 2.075832 3.377641 33 H 9.124004 6.945429 2.842075 2.140098 2.734058 34 H 6.517603 4.565353 1.094993 2.085804 3.375472 35 H 6.434315 4.501364 1.106799 2.150986 2.689649 36 H 4.925469 2.544741 2.189413 2.762254 2.824112 37 H 5.051159 2.703482 2.169868 2.722501 3.506846 21 22 23 24 25 21 C 0.000000 22 H 1.094669 0.000000 23 H 1.097150 1.776074 0.000000 24 H 1.095103 1.766792 1.775861 0.000000 25 H 2.164568 2.533166 2.494173 3.079797 0.000000 26 H 2.158144 3.076579 2.488210 2.520058 1.749793 27 C 3.495040 3.412410 4.369822 4.003219 2.463731 28 C 3.539513 2.999177 4.347091 4.190408 2.848466 29 H 4.608358 4.026469 5.357267 5.285549 3.684029 30 H 3.105981 2.510945 3.699000 3.963479 2.359204 31 H 3.530445 2.818945 4.440205 3.967993 3.498410 32 H 4.365641 4.257981 5.320643 4.688409 3.525034 33 H 4.014766 4.058559 4.707089 4.663218 2.378931 34 H 4.443413 4.780888 5.375710 4.386359 3.973151 35 H 4.015869 4.671713 4.679598 4.104332 3.201437 36 H 3.176765 4.019153 3.790169 2.597039 3.865972 37 H 3.756344 4.199300 4.673081 3.099279 4.536989 26 27 28 29 30 26 H 0.000000 27 C 3.230039 0.000000 28 C 4.073711 1.529371 0.000000 29 H 5.019306 2.165541 1.096026 0.000000 30 H 3.856931 2.190747 1.095091 1.766200 0.000000 31 H 4.464941 2.169440 1.094818 1.779195 1.772737 32 H 4.033208 1.095907 2.144859 2.461555 3.074590 33 H 3.306471 1.108891 2.165243 2.485862 2.535615 34 H 3.498290 2.515946 3.897634 4.502630 4.583926 35 H 2.317703 2.925248 4.366213 5.076154 4.685611 36 H 2.371895 4.194428 5.175059 6.169241 5.325748 37 H 3.551542 3.911963 4.794077 5.704657 5.251387 31 32 33 34 35 31 H 0.000000 32 H 2.499275 0.000000 33 H 3.079319 1.766325 0.000000 34 H 4.057395 2.129012 2.961348 0.000000 35 H 4.790050 3.132032 2.906772 1.766813 0.000000 36 H 5.144458 4.515991 4.675214 3.069951 2.548627 37 H 4.491678 3.869220 4.689772 2.478795 3.074489 36 37 36 H 0.000000 37 H 1.766825 0.000000 Stoichiometry C13H20N2O2 Framework group C1[X(C13H20N2O2)] Deg. of freedom 105 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 -1.319845 0.415629 -0.232301 2 8 0 0.041452 -0.031660 -0.099513 3 6 0 0.996580 0.916005 -0.282971 4 6 0 2.365239 0.378232 -0.129366 5 6 0 3.448195 1.256082 -0.287209 6 6 0 4.753639 0.807747 -0.159204 7 6 0 5.019070 -0.544278 0.133727 8 6 0 3.932514 -1.425427 0.293520 9 6 0 2.628342 -0.968684 0.164158 10 1 0 1.801581 -1.658871 0.288063 11 1 0 4.121316 -2.471176 0.524853 12 7 0 6.322585 -0.986247 0.314669 13 1 0 6.477477 -1.978742 0.196561 14 1 0 7.046649 -0.425238 -0.114303 15 1 0 5.582164 1.501680 -0.280983 16 1 0 3.242697 2.296695 -0.515710 17 8 0 0.731729 2.077941 -0.535997 18 6 0 -2.212980 -0.768293 0.126691 19 7 0 -3.624499 -0.416374 -0.002927 20 6 0 -4.110294 0.467002 1.073658 21 6 0 -4.608139 1.822767 0.565235 22 1 0 -5.438812 1.699518 -0.136970 23 1 0 -4.952474 2.447798 1.398606 24 1 0 -3.809764 2.359588 0.042097 25 1 0 -4.914188 -0.035035 1.633065 26 1 0 -3.303858 0.628328 1.802067 27 6 0 -4.486861 -1.575758 -0.241377 28 6 0 -5.864164 -1.197115 -0.787859 29 1 0 -6.443690 -2.101574 -1.005516 30 1 0 -6.441834 -0.601509 -0.073174 31 1 0 -5.762804 -0.616740 -1.710637 32 1 0 -3.984817 -2.213135 -0.978068 33 1 0 -4.612187 -2.190552 0.672932 34 1 0 -1.992193 -1.585621 -0.567742 35 1 0 -1.946460 -1.129191 1.138484 36 1 0 -1.482257 1.273637 0.426846 37 1 0 -1.506369 0.744794 -1.258803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572375 0.1450358 0.1348284 Standard basis: 6-31G(d) (6D, 7F) There are 295 symmetry adapted cartesian basis functions of A symmetry. There are 295 symmetry adapted basis functions of A symmetry. 295 basis functions, 556 primitive gaussians, 295 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1156.0580746900 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 295 RedAO= T EigKep= 4.09D-04 NBF= 295 NBsUse= 295 1.00D-06 EigRej= -1.00D+00 NBFU= 295 Initial guess from the checkpoint file: "/scratch/webmo-13362/379051/Gau-18341.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002435 -0.000009 0.000363 Ang= 0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=966372062. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.386792653 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0096 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 -0.000244072 0.000232156 -0.000390538 2 8 -0.000191165 -0.000332585 0.000062256 3 6 0.000987319 0.001135518 -0.001203621 4 6 -0.000364051 -0.000243129 0.000826560 5 6 0.000300630 -0.000055320 0.000525552 6 6 0.000244244 -0.000022858 -0.000287910 7 6 0.000145861 0.000088288 0.000244739 8 6 -0.000215842 -0.000026225 -0.000441034 9 6 -0.000024551 -0.000000762 0.000478503 10 1 -0.000155168 -0.000014936 -0.000131111 11 1 -0.000070061 0.000001010 0.000123917 12 7 -0.000077688 0.000114742 -0.000111453 13 1 -0.000052653 -0.000052308 0.000068593 14 1 0.000064151 -0.000066367 0.000057044 15 1 0.000052592 0.000000646 0.000103839 16 1 0.000053951 -0.000012927 -0.000168947 17 8 -0.000776684 -0.000433743 0.000197714 18 6 0.000029068 -0.000009920 -0.000379321 19 7 0.000005238 -0.000093327 0.000009894 20 6 -0.000102325 0.000116855 0.000082578 21 6 0.000131676 -0.000108336 -0.000020576 22 1 0.000032129 0.000012371 -0.000064397 23 1 -0.000060650 0.000136645 -0.000021001 24 1 0.000072478 -0.000018441 0.000029186 25 1 -0.000105644 -0.000097876 -0.000024502 26 1 0.000225476 0.000150664 0.000082935 27 6 -0.000187041 0.000030676 -0.000026939 28 6 -0.000129606 -0.000087129 0.000103659 29 1 -0.000107567 -0.000023913 -0.000026104 30 1 0.000024401 0.000147149 -0.000035572 31 1 0.000145815 -0.000119717 -0.000037914 32 1 -0.000078361 -0.000081203 0.000072390 33 1 -0.000001056 0.000076475 -0.000005521 34 1 0.000196547 -0.000247303 0.000244504 35 1 -0.000051639 0.000107221 -0.000056423 36 1 0.000273137 0.000083313 0.000140060 37 1 0.000011111 -0.000285402 -0.000021039 ------------------------------------------------------------------- Cartesian Forces: Max 0.001203621 RMS 0.000267594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001261917 RMS 0.000179273 Search for a local minimum. Step number 9 out of a maximum of 193 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 6 7 8 9 DE= -2.38D-05 DEPred=-2.86D-05 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 3.4726D+00 4.1290D-01 Trust test= 8.31D-01 RLast= 1.38D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00135 0.00243 0.00261 0.00353 0.00800 Eigenvalues --- 0.00851 0.01445 0.01979 0.02028 0.02205 Eigenvalues --- 0.02556 0.02576 0.02736 0.02815 0.02825 Eigenvalues --- 0.02830 0.02835 0.02836 0.02839 0.02842 Eigenvalues --- 0.03900 0.04033 0.04072 0.04643 0.04862 Eigenvalues --- 0.05357 0.05376 0.05436 0.05461 0.05479 Eigenvalues --- 0.05532 0.05589 0.05631 0.05690 0.09124 Eigenvalues --- 0.09551 0.09611 0.11241 0.12710 0.12978 Eigenvalues --- 0.13105 0.13580 0.15743 0.15794 0.15945 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16006 0.16014 0.16062 0.16135 0.18284 Eigenvalues --- 0.19888 0.20473 0.21907 0.22076 0.22210 Eigenvalues --- 0.22950 0.24081 0.24394 0.24978 0.25069 Eigenvalues --- 0.25975 0.27871 0.28193 0.28905 0.29613 Eigenvalues --- 0.30506 0.31772 0.31823 0.31852 0.31883 Eigenvalues --- 0.31950 0.31988 0.32041 0.32071 0.32075 Eigenvalues --- 0.32133 0.32292 0.32396 0.32923 0.33022 Eigenvalues --- 0.33217 0.33251 0.33305 0.33664 0.36265 Eigenvalues --- 0.36876 0.39010 0.43116 0.44403 0.44457 Eigenvalues --- 0.49130 0.49770 0.50278 0.50663 0.53530 Eigenvalues --- 0.56173 0.56426 0.57402 0.59199 1.01448 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.07530512D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84669 0.42367 -0.34680 0.00107 0.07537 Iteration 1 RMS(Cart)= 0.01387055 RMS(Int)= 0.00003906 Iteration 2 RMS(Cart)= 0.00008889 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71939 0.00034 -0.00010 0.00012 0.00001 2.71940 R2 2.88345 -0.00003 -0.00005 0.00008 0.00003 2.88348 R3 2.06753 0.00015 0.00009 0.00011 0.00020 2.06773 R4 2.06737 0.00026 0.00008 0.00053 0.00061 2.06798 R5 2.56613 0.00021 -0.00021 0.00080 0.00059 2.56672 R6 2.79400 0.00126 0.00018 0.00064 0.00082 2.79482 R7 2.30226 -0.00072 -0.00012 -0.00018 -0.00030 2.30196 R8 2.65123 0.00050 0.00024 0.00076 0.00099 2.65223 R9 2.65206 0.00023 0.00028 0.00047 0.00075 2.65281 R10 2.61955 -0.00007 0.00017 -0.00007 0.00010 2.61965 R11 2.05043 0.00014 0.00001 0.00027 0.00028 2.05071 R12 2.66192 0.00026 0.00014 0.00039 0.00053 2.66245 R13 2.05523 0.00009 0.00001 0.00011 0.00012 2.05534 R14 2.66080 0.00034 0.00018 0.00053 0.00071 2.66151 R15 2.62341 0.00001 -0.00002 0.00012 0.00010 2.62351 R16 2.62271 -0.00017 0.00015 -0.00029 -0.00013 2.62258 R17 2.05516 0.00013 -0.00001 0.00020 0.00018 2.05534 R18 2.04863 0.00020 0.00002 0.00043 0.00045 2.04907 R19 1.91132 0.00009 0.00000 0.00017 0.00017 1.91150 R20 1.91135 0.00010 -0.00002 0.00019 0.00018 1.91153 R21 2.75993 -0.00010 -0.00004 -0.00085 -0.00089 2.75904 R22 2.06924 0.00020 0.00000 0.00048 0.00048 2.06972 R23 2.09155 0.00009 0.00022 0.00024 0.00046 2.09200 R24 2.78719 0.00018 0.00011 -0.00005 0.00005 2.78724 R25 2.76746 0.00031 -0.00036 0.00057 0.00021 2.76767 R26 2.89347 0.00018 -0.00025 0.00075 0.00050 2.89397 R27 2.07975 0.00006 0.00004 -0.00030 -0.00026 2.07948 R28 2.07607 0.00023 -0.00015 0.00100 0.00085 2.07692 R29 2.06862 0.00003 0.00004 0.00021 0.00025 2.06888 R30 2.07331 0.00011 -0.00003 0.00020 0.00017 2.07348 R31 2.06945 0.00008 0.00006 0.00000 0.00007 2.06951 R32 2.89009 0.00003 -0.00013 0.00044 0.00030 2.89040 R33 2.07096 0.00012 0.00000 0.00021 0.00021 2.07117 R34 2.09550 0.00006 0.00000 0.00010 0.00010 2.09560 R35 2.07119 0.00011 0.00005 0.00016 0.00021 2.07139 R36 2.06942 0.00013 -0.00002 0.00035 0.00033 2.06975 R37 2.06891 0.00019 0.00009 0.00031 0.00040 2.06931 A1 1.86589 -0.00035 0.00001 -0.00210 -0.00209 1.86380 A2 1.90560 -0.00007 -0.00045 -0.00020 -0.00065 1.90496 A3 1.91919 0.00013 0.00005 -0.00027 -0.00022 1.91897 A4 1.96043 0.00040 0.00027 0.00296 0.00323 1.96366 A5 1.93308 -0.00006 -0.00010 -0.00091 -0.00101 1.93207 A6 1.87971 -0.00004 0.00020 0.00048 0.00068 1.88039 A7 2.02193 0.00007 -0.00023 0.00080 0.00057 2.02250 A8 1.96409 0.00014 0.00076 -0.00080 -0.00005 1.96404 A9 2.14211 -0.00043 -0.00128 0.00042 -0.00087 2.14124 A10 2.17695 0.00029 0.00051 0.00045 0.00095 2.17790 A11 2.06607 -0.00007 -0.00014 -0.00002 -0.00017 2.06590 A12 2.14642 0.00010 0.00036 0.00006 0.00042 2.14683 A13 2.07070 -0.00003 -0.00021 -0.00004 -0.00025 2.07045 A14 2.11084 0.00005 0.00020 0.00014 0.00034 2.11117 A15 2.06870 -0.00014 -0.00016 -0.00054 -0.00070 2.06800 A16 2.10364 0.00009 -0.00004 0.00040 0.00037 2.10401 A17 2.10260 -0.00010 -0.00011 -0.00027 -0.00038 2.10221 A18 2.09523 0.00012 0.00003 0.00031 0.00034 2.09557 A19 2.08536 -0.00002 0.00008 -0.00004 0.00004 2.08539 A20 2.07013 0.00006 0.00005 0.00018 0.00023 2.07036 A21 2.10552 0.00005 -0.00005 0.00015 0.00010 2.10562 A22 2.10663 -0.00011 0.00000 -0.00031 -0.00031 2.10632 A23 2.10437 0.00005 -0.00001 0.00008 0.00007 2.10444 A24 2.08509 -0.00009 0.00010 -0.00022 -0.00013 2.08497 A25 2.09371 0.00004 -0.00008 0.00014 0.00006 2.09377 A26 2.10773 -0.00002 0.00009 -0.00009 0.00000 2.10774 A27 2.08513 -0.00004 -0.00008 -0.00027 -0.00035 2.08478 A28 2.09032 0.00006 -0.00001 0.00036 0.00035 2.09067 A29 2.02749 0.00001 0.00004 -0.00025 -0.00021 2.02727 A30 2.02675 0.00000 -0.00006 -0.00037 -0.00043 2.02632 A31 1.96614 -0.00003 0.00007 -0.00057 -0.00050 1.96564 A32 1.93678 0.00060 0.00064 0.00287 0.00351 1.94029 A33 1.88801 -0.00044 -0.00100 -0.00226 -0.00326 1.88475 A34 1.90406 -0.00010 0.00049 -0.00103 -0.00055 1.90351 A35 1.89489 0.00005 -0.00055 0.00101 0.00046 1.89535 A36 1.97407 -0.00029 0.00028 -0.00125 -0.00097 1.97310 A37 1.86273 0.00015 0.00005 0.00050 0.00054 1.86328 A38 1.97998 -0.00013 0.00098 -0.00129 -0.00028 1.97970 A39 1.97447 -0.00010 0.00025 0.00005 0.00032 1.97479 A40 1.98128 0.00014 -0.00087 0.00050 -0.00036 1.98092 A41 1.97691 0.00028 -0.00029 0.00110 0.00080 1.97771 A42 1.91600 -0.00018 -0.00036 -0.00162 -0.00199 1.91402 A43 1.90725 0.00002 0.00107 0.00048 0.00154 1.90879 A44 1.91261 -0.00001 -0.00034 -0.00108 -0.00143 1.91118 A45 1.90584 -0.00023 0.00027 0.00027 0.00053 1.90637 A46 1.84020 0.00010 -0.00031 0.00085 0.00054 1.84074 A47 1.93911 0.00011 -0.00053 0.00017 -0.00036 1.93874 A48 1.93291 -0.00017 0.00002 -0.00099 -0.00098 1.93194 A49 1.93438 0.00004 0.00008 0.00083 0.00091 1.93530 A50 1.88940 0.00001 0.00019 -0.00015 0.00004 1.88943 A51 1.87756 -0.00003 0.00011 0.00024 0.00035 1.87792 A52 1.88852 0.00006 0.00015 -0.00009 0.00007 1.88858 A53 1.97412 0.00011 -0.00056 -0.00058 -0.00114 1.97298 A54 1.87562 0.00001 0.00034 0.00063 0.00097 1.87659 A55 1.95112 -0.00008 0.00004 -0.00009 -0.00005 1.95107 A56 1.89267 -0.00005 0.00028 0.00010 0.00038 1.89305 A57 1.90721 -0.00002 -0.00010 0.00033 0.00023 1.90744 A58 1.85833 0.00002 0.00005 -0.00037 -0.00032 1.85801 A59 1.92072 0.00002 0.00009 0.00064 0.00072 1.92145 A60 1.95683 -0.00012 -0.00022 -0.00078 -0.00100 1.95582 A61 1.92735 0.00002 -0.00014 -0.00003 -0.00017 1.92718 A62 1.87497 0.00003 0.00010 0.00024 0.00034 1.87532 A63 1.89550 0.00001 0.00026 0.00036 0.00061 1.89611 A64 1.88661 0.00003 -0.00007 -0.00039 -0.00047 1.88614 D1 -3.05980 -0.00017 0.00102 -0.00072 0.00029 -3.05951 D2 -0.93499 0.00007 0.00110 0.00147 0.00257 -0.93242 D3 1.12378 0.00005 0.00110 0.00178 0.00288 1.12666 D4 -3.12354 -0.00006 -0.00251 0.00978 0.00727 -3.11628 D5 -1.04666 0.00008 -0.00343 0.01130 0.00787 -1.03879 D6 0.97330 -0.00003 -0.00366 0.01012 0.00646 0.97976 D7 1.06977 0.00002 -0.00212 0.00965 0.00753 1.07729 D8 -3.13653 0.00016 -0.00304 0.01117 0.00813 -3.12840 D9 -1.11657 0.00005 -0.00327 0.00999 0.00671 -1.10986 D10 -1.03285 -0.00015 -0.00250 0.00765 0.00516 -1.02769 D11 1.04404 -0.00001 -0.00342 0.00918 0.00576 1.04979 D12 3.06400 -0.00013 -0.00365 0.00799 0.00434 3.06834 D13 3.14103 0.00029 0.00174 0.00409 0.00583 -3.13632 D14 0.00812 -0.00031 -0.00242 -0.00410 -0.00651 0.00161 D15 -3.13608 -0.00034 -0.00207 -0.00526 -0.00733 3.13977 D16 0.00764 -0.00034 -0.00210 -0.00520 -0.00731 0.00033 D17 -0.00338 0.00028 0.00219 0.00312 0.00531 0.00193 D18 3.14034 0.00028 0.00216 0.00318 0.00534 -3.13751 D19 -3.13776 -0.00003 -0.00018 -0.00026 -0.00044 -3.13820 D20 0.00032 -0.00001 -0.00007 -0.00014 -0.00021 0.00011 D21 0.00180 -0.00003 -0.00015 -0.00032 -0.00046 0.00133 D22 3.13988 -0.00001 -0.00004 -0.00020 -0.00024 3.13964 D23 3.13734 0.00003 0.00019 0.00025 0.00045 3.13779 D24 -0.00125 0.00001 0.00004 0.00017 0.00021 -0.00104 D25 -0.00212 0.00003 0.00016 0.00031 0.00047 -0.00164 D26 -3.14071 0.00002 0.00001 0.00023 0.00023 -3.14048 D27 -0.00043 0.00001 0.00007 0.00005 0.00011 -0.00031 D28 -3.13775 0.00001 0.00013 0.00004 0.00017 -3.13759 D29 -3.13844 -0.00001 -0.00004 -0.00007 -0.00011 -3.13855 D30 0.00742 -0.00001 0.00002 -0.00008 -0.00006 0.00736 D31 -0.00065 0.00002 -0.00001 0.00023 0.00022 -0.00042 D32 -3.09709 0.00000 0.00007 -0.00030 -0.00023 -3.09732 D33 3.13670 0.00002 -0.00007 0.00024 0.00018 3.13688 D34 0.04026 0.00000 0.00001 -0.00029 -0.00028 0.03997 D35 0.00033 -0.00002 0.00002 -0.00023 -0.00021 0.00011 D36 -3.13626 -0.00002 0.00007 -0.00030 -0.00023 -3.13649 D37 3.09674 0.00001 -0.00005 0.00031 0.00026 3.09700 D38 -0.03984 0.00001 0.00000 0.00024 0.00024 -0.03960 D39 -2.77782 0.00003 -0.00010 0.00093 0.00084 -2.77698 D40 -0.40484 -0.00001 -0.00001 -0.00076 -0.00076 -0.40560 D41 0.40987 0.00001 -0.00002 0.00038 0.00035 0.41022 D42 2.78286 -0.00004 0.00007 -0.00131 -0.00125 2.78161 D43 0.00107 -0.00001 -0.00010 -0.00004 -0.00014 0.00093 D44 3.13966 0.00001 0.00005 0.00005 0.00010 3.13976 D45 3.13763 -0.00001 -0.00015 0.00003 -0.00012 3.13751 D46 -0.00697 0.00001 0.00001 0.00011 0.00012 -0.00685 D47 -1.28372 -0.00006 -0.00337 0.01079 0.00742 -1.27630 D48 2.71023 -0.00005 -0.00334 0.01124 0.00790 2.71814 D49 2.92672 0.00009 -0.00219 0.01122 0.00904 2.93576 D50 0.63749 0.00011 -0.00215 0.01168 0.00952 0.64701 D51 0.86275 0.00005 -0.00205 0.01069 0.00865 0.87140 D52 -1.42648 0.00006 -0.00202 0.01115 0.00913 -1.41735 D53 2.06516 0.00001 -0.00404 -0.00589 -0.00993 2.05523 D54 -2.07395 0.00006 -0.00498 -0.00772 -0.01269 -2.08664 D55 -0.06374 0.00010 -0.00494 -0.00733 -0.01228 -0.07602 D56 -1.93216 -0.00012 -0.00350 -0.00657 -0.01008 -1.94224 D57 0.21191 -0.00007 -0.00444 -0.00840 -0.01284 0.19907 D58 2.22212 -0.00003 -0.00441 -0.00801 -0.01243 2.20970 D59 -2.83967 -0.00006 0.00096 0.00593 0.00689 -2.83278 D60 -0.75124 -0.00005 0.00120 0.00612 0.00732 -0.74392 D61 1.28180 -0.00007 0.00149 0.00601 0.00749 1.28929 D62 1.15493 0.00009 0.00005 0.00728 0.00733 1.16226 D63 -3.03982 0.00010 0.00029 0.00747 0.00776 -3.03206 D64 -1.00679 0.00008 0.00058 0.00735 0.00794 -0.99885 D65 1.04796 0.00000 0.00000 0.00188 0.00188 1.04984 D66 -3.13478 -0.00004 -0.00011 0.00114 0.00104 -3.13374 D67 -1.03856 -0.00006 0.00016 0.00092 0.00107 -1.03749 D68 -1.09799 0.00004 0.00095 0.00401 0.00495 -1.09303 D69 1.00246 0.00001 0.00084 0.00327 0.00411 1.00657 D70 3.09867 -0.00002 0.00110 0.00305 0.00415 3.10282 D71 -3.10554 0.00005 0.00136 0.00343 0.00479 -3.10074 D72 -1.00509 0.00001 0.00125 0.00269 0.00395 -1.00114 D73 1.09112 -0.00001 0.00152 0.00247 0.00399 1.09511 D74 3.08105 0.00004 0.00007 0.00190 0.00197 3.08303 D75 -1.11640 0.00002 0.00012 0.00212 0.00224 -1.11416 D76 0.98858 0.00000 -0.00021 0.00107 0.00086 0.98944 D77 1.00243 0.00000 -0.00020 0.00141 0.00122 1.00365 D78 3.08816 -0.00003 -0.00015 0.00163 0.00148 3.08965 D79 -1.09004 -0.00005 -0.00048 0.00058 0.00010 -1.08994 D80 -1.01653 0.00001 -0.00036 0.00162 0.00126 -1.01527 D81 1.06920 -0.00001 -0.00031 0.00184 0.00153 1.07073 D82 -3.10900 -0.00003 -0.00065 0.00079 0.00014 -3.10886 Item Value Threshold Converged? Maximum Force 0.001262 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.046450 0.001800 NO RMS Displacement 0.013885 0.001200 NO Predicted change in Energy=-1.471694D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065273 -0.361191 -0.122218 2 8 0 0.039661 -0.259205 1.309366 3 6 0 1.301556 -0.239839 1.811449 4 6 0 1.322963 -0.140784 3.286926 5 6 0 2.567339 -0.113620 3.935459 6 6 0 2.650054 -0.025782 5.316459 7 6 0 1.480299 0.038595 6.099118 8 6 0 0.231210 0.012283 5.448962 9 6 0 0.156955 -0.075420 4.065917 10 1 0 -0.811534 -0.096469 3.578737 11 1 0 -0.680499 0.066064 6.039603 12 7 0 1.558388 0.179327 7.478059 13 1 0 0.740725 -0.103451 8.002116 14 1 0 2.421272 -0.126335 7.908417 15 1 0 3.622149 -0.002028 5.803728 16 1 0 3.467199 -0.166130 3.331195 17 8 0 2.291741 -0.302487 1.104710 18 6 0 -1.547726 -0.245982 -0.464780 19 7 0 -1.768005 -0.372130 -1.902563 20 6 0 -1.339970 0.813949 -2.667722 21 6 0 -0.219218 0.517647 -3.668408 22 1 0 -0.535129 -0.229474 -4.403663 23 1 0 0.070633 1.428686 -4.206861 24 1 0 0.666624 0.125566 -3.157637 25 1 0 -2.202819 1.243131 -3.198957 26 1 0 -1.005997 1.595883 -1.971322 27 6 0 -3.117893 -0.829038 -2.240282 28 6 0 -3.227726 -1.369054 -3.667093 29 1 0 -4.238968 -1.751271 -3.848228 30 1 0 -3.030165 -0.594908 -4.416278 31 1 0 -2.512554 -2.183402 -3.823477 32 1 0 -3.377708 -1.634141 -1.543463 33 1 0 -3.872117 -0.029706 -2.092069 34 1 0 -2.076328 -1.060236 0.042309 35 1 0 -1.942891 0.700018 -0.047088 36 1 0 0.533903 0.429835 -0.583234 37 1 0 0.335877 -1.322214 -0.458469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439044 0.000000 3 C 2.371080 1.358249 0.000000 4 C 3.687553 2.360431 1.478953 0.000000 5 C 4.843210 3.647837 2.475794 1.403497 0.000000 6 C 6.088079 4.788051 3.761563 2.427632 1.386261 7 C 6.422901 5.010574 4.300416 2.822296 2.426160 8 C 5.591551 4.152909 3.800093 2.426882 2.786404 9 C 4.203752 2.765160 2.533727 1.403808 2.414215 10 H 3.784714 2.429210 2.758444 2.154808 3.397695 11 H 6.207181 4.795787 4.679680 3.410847 3.874037 12 N 7.790549 6.368015 5.687893 4.209928 3.695107 13 H 8.168285 6.731171 6.217515 4.751149 4.458063 14 H 8.410064 7.016922 6.199973 4.750228 3.975663 15 H 6.988771 5.753229 4.623851 3.411715 2.148373 16 H 4.943933 3.980511 2.646709 2.144842 1.085190 17 O 2.657878 2.261774 1.218142 2.393062 2.850397 18 C 1.525873 2.380665 3.646871 4.725169 6.026059 19 N 2.463543 3.687397 4.820123 6.044700 7.276299 20 C 3.079836 4.344222 5.305761 6.592462 7.728482 21 C 3.656708 5.044675 5.737192 7.154615 8.122941 22 H 4.309163 5.741949 6.480829 7.912366 8.898297 23 H 4.461663 5.768769 6.365470 7.758120 8.655035 24 H 3.160122 4.527168 5.022796 6.483373 7.347240 25 H 4.075447 5.254589 6.291583 7.510862 8.688790 26 H 2.852066 3.911223 4.796252 6.007432 7.112045 27 C 3.744805 4.784858 6.024551 7.123548 8.424575 28 C 4.856236 6.055801 7.197495 8.400940 9.641456 29 H 5.764997 6.865399 8.063112 9.189079 10.468691 30 H 5.223423 6.505346 7.594370 8.859758 10.065545 31 H 4.796765 6.046686 7.076529 8.333145 9.502126 32 H 3.822638 4.659130 5.924105 6.903556 8.226430 33 H 4.299099 5.188876 6.484482 7.478956 8.820699 34 H 2.135433 2.593163 3.900386 4.788331 6.133217 35 H 2.158068 2.586617 3.855376 4.742194 6.071644 36 H 1.094198 2.073882 2.602356 3.990784 4.984855 37 H 1.094327 2.083980 2.693807 4.049457 5.074122 6 7 8 9 10 6 C 0.000000 7 C 1.408910 0.000000 8 C 2.422769 1.408410 0.000000 9 C 2.789599 2.428610 1.387811 0.000000 10 H 3.873921 3.409261 2.144034 1.084324 0.000000 11 H 3.409392 2.161792 1.087641 2.148670 2.469706 12 N 2.430292 1.388301 2.430337 3.697516 4.571357 13 H 3.296108 2.046594 2.606069 3.979351 4.687840 14 H 2.603977 2.046019 3.296134 4.460328 5.403522 15 H 1.087641 2.162505 3.409476 3.877234 4.961557 16 H 2.151440 3.413368 3.871485 3.392014 4.286454 17 O 4.236010 5.071379 4.818443 3.657543 3.974112 18 C 7.147906 7.234271 6.180911 4.843784 4.112708 19 N 8.470742 8.645639 7.628208 6.278237 5.570949 20 C 8.965075 9.241892 8.306132 6.955117 6.334537 21 C 9.447532 9.925846 9.142468 7.766145 7.297197 22 H 10.230721 10.697768 9.885341 8.499206 7.988292 23 H 9.973089 10.494414 9.760477 8.408844 7.982472 24 H 8.704436 9.292855 8.618351 7.244301 6.900217 25 H 9.882956 10.073255 9.067855 7.751484 7.047506 26 H 8.313137 8.587131 7.687593 6.371339 5.805603 27 C 9.540376 9.562519 8.429045 7.145678 6.302138 28 C 10.819282 10.932788 9.847578 8.539847 7.743353 29 H 11.594283 11.613067 10.465675 9.206862 8.345387 30 H 11.283393 11.459458 10.408084 9.076080 8.312102 31 H 10.716635 10.924195 9.916018 8.591414 7.876645 32 H 9.272500 9.209089 8.039217 6.810917 5.931831 33 H 9.870411 9.785120 8.585232 7.359096 6.444352 34 H 7.157195 7.109288 5.975528 4.706043 3.877484 35 H 7.098560 7.066227 5.950316 4.682677 3.880846 36 H 6.284270 6.760367 6.054202 4.691692 4.405587 37 H 6.354993 6.794369 6.057193 4.696443 4.372418 11 12 13 14 15 11 H 0.000000 12 N 2.663569 0.000000 13 H 2.429006 1.011520 0.000000 14 H 3.626357 1.011536 1.683312 0.000000 15 H 4.309646 2.663716 3.625714 2.426370 0.000000 16 H 4.959111 4.578142 5.408798 4.695371 2.482813 17 O 5.772626 6.433469 7.072445 6.807219 4.892957 18 C 6.569357 8.539176 8.771867 9.267021 8.129041 19 N 8.028243 9.968203 10.220987 10.670791 9.411570 20 C 8.764231 10.570719 10.909462 11.264359 9.851594 21 C 9.729449 11.292390 11.726397 11.891584 10.234623 22 H 10.448459 12.071672 12.471851 12.662475 11.023862 23 H 10.363927 11.845323 12.322971 12.438792 10.717840 24 H 9.295564 10.673152 11.162350 11.207132 9.437027 25 H 9.436840 11.370006 11.659407 12.109146 10.794860 26 H 8.162182 9.893104 10.266852 10.598181 9.188278 27 C 8.677477 10.831924 10.969145 11.583274 10.527023 28 C 10.137449 12.227787 12.390351 12.940168 11.768007 29 H 10.664643 12.869395 12.959294 13.609478 12.570491 30 H 10.737005 12.772217 12.987596 13.484652 12.208739 31 H 10.280899 12.242540 12.440043 12.892304 11.622222 32 H 8.226088 10.442297 10.508215 11.191053 10.278278 33 H 8.736114 11.005518 11.098483 11.816336 10.886156 34 H 6.259747 8.368875 8.497633 9.109129 8.172294 35 H 6.248467 8.316124 8.522737 9.111467 8.105219 36 H 6.743076 8.129992 8.604383 8.716628 7.107534 37 H 6.722000 8.169311 8.557499 8.705388 7.194274 16 17 18 19 20 16 H 0.000000 17 O 2.521414 0.000000 18 C 6.290093 4.148253 0.000000 19 N 7.405539 5.052730 1.460019 0.000000 20 C 7.749608 5.354157 2.453481 1.474946 0.000000 21 C 7.940507 5.455290 3.551239 2.511704 1.531422 22 H 8.709229 6.191826 4.066992 2.792103 2.179448 23 H 8.420355 6.011911 4.407581 3.454464 2.176386 24 H 7.073418 4.581685 3.506120 2.783942 2.177225 25 H 8.762305 6.411829 3.181560 2.116310 1.100416 26 H 7.157573 4.892939 2.440410 2.111506 1.099059 27 C 8.651256 6.382035 2.440858 1.464588 2.458276 28 C 9.759358 7.373749 3.786621 2.497640 3.054155 29 H 10.650905 8.323504 4.577816 3.434137 4.046991 30 H 10.120421 7.673950 4.234821 2.821603 2.810531 31 H 9.540239 7.134852 3.995665 2.743168 3.419772 32 H 8.530538 6.397560 2.537592 2.076720 3.377792 33 H 9.126662 6.948881 2.845635 2.140200 2.730366 34 H 6.507448 4.558827 1.095248 2.085923 3.376249 35 H 6.436775 4.501529 1.107040 2.150087 2.691508 36 H 4.927692 2.544689 2.191789 2.771743 2.829141 37 H 5.050075 2.703474 2.169396 2.722937 3.500351 21 22 23 24 25 21 C 0.000000 22 H 1.094802 0.000000 23 H 1.097240 1.776281 0.000000 24 H 1.095139 1.767157 1.776006 0.000000 25 H 2.163651 2.530034 2.493769 3.079669 0.000000 26 H 2.159100 3.077325 2.486911 2.523260 1.750401 27 C 3.500775 3.422041 4.373951 4.009411 2.459736 28 C 3.551164 3.015170 4.358654 4.202308 2.844836 29 H 4.619385 4.042622 5.367812 5.297571 3.678844 30 H 3.114244 2.521687 3.708603 3.971084 2.354731 31 H 3.546704 2.839834 4.457243 3.985204 3.496725 32 H 4.372830 4.270139 5.325941 4.696674 3.521323 33 H 4.015983 4.064341 4.705798 4.664731 2.373156 34 H 4.439368 4.778297 5.372115 4.378306 3.978354 35 H 4.014756 4.671777 4.678563 4.100620 3.208865 36 H 3.176980 4.021592 3.787215 2.595718 3.872093 37 H 3.741246 4.185366 4.657064 3.080742 4.531693 26 27 28 29 30 26 H 0.000000 27 C 3.226869 0.000000 28 C 4.074625 1.529532 0.000000 29 H 5.017800 2.166289 1.096134 0.000000 30 H 3.856764 2.190313 1.095267 1.766652 0.000000 31 H 4.470256 2.169618 1.095030 1.779846 1.772751 32 H 4.030028 1.096016 2.145360 2.463215 3.074712 33 H 3.297235 1.108943 2.165594 2.486456 2.535801 34 H 3.500754 2.519629 3.896247 4.504532 4.583157 35 H 2.320133 2.920402 4.363061 5.072421 4.684957 36 H 2.378602 4.203117 5.186139 6.180429 5.333377 37 H 3.550301 3.917475 4.795490 5.709970 5.246281 31 32 33 34 35 31 H 0.000000 32 H 2.499728 0.000000 33 H 3.079707 1.766245 0.000000 34 H 4.049209 2.130171 2.973620 0.000000 35 H 4.785368 3.121880 2.904541 1.767567 0.000000 36 H 5.158400 4.525786 4.679827 3.070004 2.548521 37 H 4.492047 3.881395 4.695364 2.477528 3.074320 36 37 36 H 0.000000 37 H 1.767613 0.000000 Stoichiometry C13H20N2O2 Framework group C1[X(C13H20N2O2)] Deg. of freedom 105 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 -1.320854 0.424679 -0.221990 2 8 0 0.039893 -0.024118 -0.088594 3 6 0 0.996849 0.922738 -0.268988 4 6 0 2.365095 0.380749 -0.122523 5 6 0 3.450084 1.255707 -0.286997 6 6 0 4.755120 0.804223 -0.165505 7 6 0 5.018266 -0.548572 0.127290 8 6 0 3.929967 -1.427006 0.293357 9 6 0 2.626372 -0.967052 0.170468 10 1 0 1.798086 -1.654896 0.299196 11 1 0 4.117388 -2.473163 0.524421 12 7 0 6.321462 -0.994313 0.301575 13 1 0 6.472670 -1.987384 0.182752 14 1 0 7.044582 -0.435930 -0.132604 15 1 0 5.584997 1.495757 -0.292187 16 1 0 3.245539 2.296715 -0.515254 17 8 0 0.733156 2.083795 -0.526440 18 6 0 -2.212887 -0.760832 0.134564 19 7 0 -3.625406 -0.418004 -0.002970 20 6 0 -4.119130 0.473159 1.063581 21 6 0 -4.610095 1.827171 0.543140 22 1 0 -5.436207 1.701161 -0.164145 23 1 0 -4.959296 2.457188 1.370831 24 1 0 -3.807103 2.359884 0.022803 25 1 0 -4.930612 -0.024359 1.615748 26 1 0 -3.320428 0.636721 1.800638 27 6 0 -4.481204 -1.584214 -0.232274 28 6 0 -5.854939 -1.217204 -0.795855 29 1 0 -6.431393 -2.125900 -1.004381 30 1 0 -6.438871 -0.611569 -0.094543 31 1 0 -5.747051 -0.649962 -1.726277 32 1 0 -3.970908 -2.230913 -0.955206 33 1 0 -4.612443 -2.186132 0.689802 34 1 0 -1.982706 -1.577627 -0.557846 35 1 0 -1.950460 -1.118640 1.148784 36 1 0 -1.481833 1.283186 0.437039 37 1 0 -1.506598 0.753381 -1.249125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3527538 0.1451305 0.1347964 Standard basis: 6-31G(d) (6D, 7F) There are 295 symmetry adapted cartesian basis functions of A symmetry. There are 295 symmetry adapted basis functions of A symmetry. 295 basis functions, 556 primitive gaussians, 295 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1155.9313624924 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 295 RedAO= T EigKep= 4.10D-04 NBF= 295 NBsUse= 295 1.00D-06 EigRej= -1.00D+00 NBFU= 295 Initial guess from the checkpoint file: "/scratch/webmo-13362/379051/Gau-18341.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001094 0.000137 -0.000064 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=966372062. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.386805110 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0096 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 -0.000069653 0.000014020 -0.000440169 2 8 -0.000088920 0.000187017 0.000299600 3 6 0.000542353 -0.000553526 -0.001048009 4 6 -0.000170126 0.000179502 0.000974776 5 6 0.000037483 0.000008302 0.000214288 6 6 -0.000018407 -0.000020982 -0.000237211 7 6 0.000042610 0.000031154 0.000066116 8 6 0.000008352 -0.000029763 -0.000290354 9 6 0.000113819 0.000050231 0.000105024 10 1 -0.000026009 -0.000003273 -0.000033619 11 1 -0.000009284 -0.000010766 0.000088736 12 7 -0.000028587 0.000052759 -0.000078479 13 1 -0.000014562 -0.000022106 0.000022696 14 1 0.000019747 -0.000025214 0.000035528 15 1 0.000008952 -0.000013823 0.000068145 16 1 0.000008597 -0.000000638 -0.000074512 17 8 -0.000490609 0.000229616 0.000233001 18 6 -0.000145363 0.000120837 -0.000058752 19 7 0.000232441 -0.000192919 -0.000006326 20 6 -0.000157068 0.000122906 -0.000107023 21 6 0.000036352 -0.000052588 0.000057651 22 1 0.000054096 0.000022897 0.000014489 23 1 -0.000028668 0.000061333 -0.000017494 24 1 0.000048036 -0.000003320 0.000018979 25 1 -0.000035780 0.000040339 0.000009060 26 1 0.000128487 -0.000032085 0.000022179 27 6 -0.000210238 0.000000337 -0.000053796 28 6 -0.000020615 -0.000030115 0.000077212 29 1 -0.000031958 -0.000005854 -0.000015224 30 1 -0.000024456 0.000065859 -0.000018484 31 1 0.000021338 -0.000036010 -0.000009939 32 1 0.000027472 -0.000030644 0.000034895 33 1 0.000028416 0.000022370 0.000007134 34 1 0.000102743 -0.000083056 0.000088273 35 1 -0.000024621 0.000003379 0.000003978 36 1 0.000089710 0.000026748 0.000023563 37 1 0.000043922 -0.000092924 0.000024067 ------------------------------------------------------------------- Cartesian Forces: Max 0.001048009 RMS 0.000189385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000872930 RMS 0.000100391 Search for a local minimum. Step number 10 out of a maximum of 193 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 6 7 8 9 10 DE= -1.25D-05 DEPred=-1.47D-05 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 4.98D-02 DXNew= 3.4726D+00 1.4944D-01 Trust test= 8.46D-01 RLast= 4.98D-02 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00152 0.00254 0.00260 0.00344 0.00786 Eigenvalues --- 0.00870 0.01447 0.01979 0.02031 0.02204 Eigenvalues --- 0.02549 0.02574 0.02736 0.02817 0.02825 Eigenvalues --- 0.02830 0.02835 0.02836 0.02839 0.02842 Eigenvalues --- 0.04029 0.04040 0.04444 0.04748 0.05325 Eigenvalues --- 0.05372 0.05433 0.05441 0.05474 0.05492 Eigenvalues --- 0.05583 0.05593 0.05621 0.06182 0.09035 Eigenvalues --- 0.09546 0.09611 0.11180 0.12448 0.12989 Eigenvalues --- 0.13076 0.13308 0.15608 0.15791 0.15955 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16004 0.16007 0.16022 0.16083 0.18218 Eigenvalues --- 0.19467 0.20543 0.21783 0.22052 0.22149 Eigenvalues --- 0.22972 0.23921 0.24371 0.24969 0.25112 Eigenvalues --- 0.25970 0.27951 0.28267 0.28925 0.29617 Eigenvalues --- 0.30536 0.31759 0.31822 0.31855 0.31892 Eigenvalues --- 0.31942 0.31993 0.32035 0.32065 0.32075 Eigenvalues --- 0.32127 0.32276 0.32421 0.32968 0.33057 Eigenvalues --- 0.33221 0.33250 0.33306 0.33780 0.36298 Eigenvalues --- 0.36735 0.39051 0.41934 0.44394 0.44417 Eigenvalues --- 0.47819 0.49792 0.50138 0.50287 0.51323 Eigenvalues --- 0.56041 0.56252 0.56432 0.59445 1.00404 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.44113862D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98161 0.16337 -0.31321 0.03503 0.13320 Iteration 1 RMS(Cart)= 0.01129851 RMS(Int)= 0.00003828 Iteration 2 RMS(Cart)= 0.00006440 RMS(Int)= 0.00000776 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71940 0.00034 0.00072 0.00038 0.00110 2.72050 R2 2.88348 -0.00001 -0.00032 0.00028 -0.00003 2.88345 R3 2.06773 0.00006 0.00034 -0.00025 0.00010 2.06783 R4 2.06798 0.00009 0.00031 -0.00004 0.00027 2.06825 R5 2.56672 0.00004 0.00017 -0.00006 0.00010 2.56682 R6 2.79482 0.00087 0.00172 0.00058 0.00230 2.79712 R7 2.30196 -0.00055 -0.00041 -0.00027 -0.00068 2.30127 R8 2.65223 0.00003 0.00043 -0.00019 0.00024 2.65246 R9 2.65281 -0.00013 0.00002 -0.00017 -0.00015 2.65266 R10 2.61965 -0.00015 -0.00010 -0.00014 -0.00024 2.61941 R11 2.05071 0.00005 0.00028 -0.00014 0.00014 2.05085 R12 2.66245 0.00000 0.00028 -0.00010 0.00018 2.66263 R13 2.05534 0.00004 0.00016 -0.00008 0.00008 2.05542 R14 2.66151 0.00002 0.00034 -0.00010 0.00024 2.66175 R15 2.62351 -0.00002 -0.00009 0.00008 -0.00001 2.62350 R16 2.62258 -0.00017 -0.00018 -0.00012 -0.00030 2.62228 R17 2.05534 0.00006 0.00021 -0.00006 0.00015 2.05549 R18 2.04907 0.00004 0.00044 -0.00033 0.00011 2.04918 R19 1.91150 0.00003 0.00009 -0.00002 0.00008 1.91157 R20 1.91153 0.00004 0.00010 0.00000 0.00011 1.91163 R21 2.75904 -0.00002 0.00015 0.00015 0.00030 2.75934 R22 2.06972 0.00005 0.00036 -0.00023 0.00014 2.06986 R23 2.09200 0.00001 -0.00005 0.00005 0.00000 2.09200 R24 2.78724 0.00014 0.00041 0.00009 0.00050 2.78774 R25 2.76767 0.00019 0.00072 -0.00002 0.00070 2.76837 R26 2.89397 0.00003 0.00023 -0.00007 0.00016 2.89413 R27 2.07948 0.00004 0.00048 -0.00022 0.00026 2.07975 R28 2.07692 0.00003 0.00003 -0.00011 -0.00008 2.07684 R29 2.06888 -0.00004 -0.00002 -0.00016 -0.00017 2.06870 R30 2.07348 0.00005 0.00021 -0.00008 0.00013 2.07361 R31 2.06951 0.00005 0.00020 -0.00011 0.00008 2.06960 R32 2.89040 -0.00003 -0.00002 -0.00014 -0.00015 2.89025 R33 2.07117 0.00004 0.00023 -0.00012 0.00011 2.07128 R34 2.09560 0.00000 0.00018 -0.00016 0.00002 2.09561 R35 2.07139 0.00003 0.00020 -0.00015 0.00006 2.07145 R36 2.06975 0.00006 0.00013 0.00007 0.00020 2.06995 R37 2.06931 0.00004 0.00037 -0.00025 0.00012 2.06942 A1 1.86380 -0.00017 -0.00081 -0.00049 -0.00130 1.86250 A2 1.90496 -0.00001 0.00014 -0.00085 -0.00071 1.90425 A3 1.91897 0.00004 -0.00084 0.00075 -0.00010 1.91887 A4 1.96366 0.00013 0.00139 0.00022 0.00161 1.96528 A5 1.93207 0.00004 -0.00008 0.00037 0.00028 1.93235 A6 1.88039 -0.00003 0.00015 0.00001 0.00016 1.88055 A7 2.02250 -0.00009 0.00021 -0.00058 -0.00037 2.02213 A8 1.96404 0.00004 -0.00037 0.00011 -0.00026 1.96378 A9 2.14124 -0.00012 0.00020 -0.00039 -0.00018 2.14106 A10 2.17790 0.00008 0.00017 0.00027 0.00044 2.17835 A11 2.06590 -0.00007 -0.00029 -0.00016 -0.00045 2.06545 A12 2.14683 0.00001 0.00003 0.00014 0.00016 2.14700 A13 2.07045 0.00006 0.00026 0.00003 0.00029 2.07073 A14 2.11117 -0.00001 0.00000 -0.00005 -0.00004 2.11113 A15 2.06800 -0.00005 -0.00044 -0.00013 -0.00057 2.06743 A16 2.10401 0.00007 0.00044 0.00017 0.00061 2.10462 A17 2.10221 -0.00003 -0.00029 0.00010 -0.00019 2.10202 A18 2.09557 0.00007 0.00042 0.00012 0.00054 2.09611 A19 2.08539 -0.00004 -0.00013 -0.00023 -0.00036 2.08504 A20 2.07036 0.00000 0.00020 -0.00013 0.00007 2.07044 A21 2.10562 0.00004 0.00010 0.00009 0.00018 2.10581 A22 2.10632 -0.00004 -0.00027 0.00002 -0.00025 2.10607 A23 2.10444 0.00003 0.00007 0.00005 0.00012 2.10456 A24 2.08497 -0.00008 -0.00027 -0.00034 -0.00061 2.08436 A25 2.09377 0.00006 0.00020 0.00029 0.00049 2.09426 A26 2.10774 -0.00003 -0.00024 -0.00001 -0.00025 2.10749 A27 2.08478 0.00000 -0.00006 -0.00006 -0.00012 2.08466 A28 2.09067 0.00004 0.00030 0.00007 0.00037 2.09104 A29 2.02727 0.00000 0.00009 -0.00022 -0.00012 2.02715 A30 2.02632 0.00002 0.00000 0.00003 0.00003 2.02635 A31 1.96564 -0.00002 -0.00009 -0.00025 -0.00034 1.96530 A32 1.94029 0.00009 -0.00021 0.00126 0.00105 1.94134 A33 1.88475 -0.00014 -0.00075 -0.00114 -0.00189 1.88286 A34 1.90351 0.00000 0.00029 -0.00005 0.00024 1.90376 A35 1.89535 0.00008 0.00083 -0.00003 0.00081 1.89616 A36 1.97310 -0.00007 -0.00047 0.00006 -0.00042 1.97268 A37 1.86328 0.00003 0.00031 -0.00023 0.00008 1.86336 A38 1.97970 -0.00012 -0.00163 -0.00015 -0.00173 1.97797 A39 1.97479 -0.00010 -0.00159 -0.00092 -0.00247 1.97232 A40 1.98092 0.00016 -0.00027 -0.00048 -0.00068 1.98024 A41 1.97771 0.00008 0.00030 0.00011 0.00044 1.97815 A42 1.91402 -0.00002 0.00029 0.00027 0.00058 1.91460 A43 1.90879 -0.00001 -0.00055 -0.00020 -0.00073 1.90806 A44 1.91118 0.00005 0.00123 -0.00013 0.00111 1.91229 A45 1.90637 -0.00014 -0.00189 -0.00011 -0.00200 1.90437 A46 1.84074 0.00004 0.00056 0.00005 0.00059 1.84133 A47 1.93874 0.00007 0.00126 -0.00019 0.00106 1.93981 A48 1.93194 -0.00007 -0.00080 -0.00012 -0.00092 1.93102 A49 1.93530 0.00001 -0.00076 0.00052 -0.00024 1.93506 A50 1.88943 0.00000 -0.00020 0.00008 -0.00012 1.88932 A51 1.87792 -0.00003 0.00017 -0.00010 0.00007 1.87798 A52 1.88858 0.00002 0.00035 -0.00020 0.00015 1.88874 A53 1.97298 0.00016 0.00134 -0.00046 0.00088 1.97386 A54 1.87659 -0.00007 -0.00020 -0.00031 -0.00052 1.87607 A55 1.95107 -0.00007 -0.00068 -0.00009 -0.00078 1.95029 A56 1.89305 -0.00001 -0.00036 0.00083 0.00047 1.89352 A57 1.90744 -0.00004 -0.00029 0.00001 -0.00028 1.90716 A58 1.85801 0.00003 0.00012 0.00010 0.00023 1.85824 A59 1.92145 0.00001 -0.00028 -0.00003 -0.00031 1.92114 A60 1.95582 -0.00004 -0.00025 0.00000 -0.00025 1.95557 A61 1.92718 0.00002 0.00032 0.00009 0.00041 1.92759 A62 1.87532 0.00000 -0.00009 -0.00004 -0.00013 1.87519 A63 1.89611 -0.00001 0.00002 -0.00003 -0.00002 1.89609 A64 1.88614 0.00002 0.00028 0.00001 0.00030 1.88644 D1 -3.05951 -0.00004 -0.00325 -0.00034 -0.00359 -3.06309 D2 -0.93242 0.00001 -0.00197 -0.00085 -0.00282 -0.93524 D3 1.12666 -0.00001 -0.00220 -0.00091 -0.00310 1.12356 D4 -3.11628 -0.00005 -0.00347 -0.00244 -0.00592 -3.12219 D5 -1.03879 0.00001 -0.00304 -0.00245 -0.00549 -1.04428 D6 0.97976 -0.00003 -0.00293 -0.00336 -0.00629 0.97346 D7 1.07729 -0.00001 -0.00393 -0.00121 -0.00514 1.07215 D8 -3.12840 0.00005 -0.00350 -0.00122 -0.00472 -3.13313 D9 -1.10986 0.00001 -0.00340 -0.00213 -0.00552 -1.11538 D10 -1.02769 -0.00008 -0.00503 -0.00163 -0.00666 -1.03435 D11 1.04979 -0.00002 -0.00460 -0.00164 -0.00624 1.04355 D12 3.06834 -0.00006 -0.00449 -0.00255 -0.00704 3.06130 D13 -3.13632 -0.00014 -0.00032 -0.00238 -0.00270 -3.13902 D14 0.00161 0.00009 0.00243 -0.00157 0.00086 0.00247 D15 3.13977 0.00009 0.00106 -0.00057 0.00050 3.14026 D16 0.00033 0.00008 0.00118 -0.00086 0.00033 0.00066 D17 0.00193 -0.00015 -0.00175 -0.00139 -0.00315 -0.00122 D18 -3.13751 -0.00015 -0.00163 -0.00168 -0.00331 -3.14082 D19 -3.13820 0.00000 0.00004 -0.00030 -0.00026 -3.13846 D20 0.00011 -0.00001 -0.00004 -0.00023 -0.00027 -0.00016 D21 0.00133 0.00000 -0.00008 -0.00003 -0.00011 0.00123 D22 3.13964 0.00000 -0.00015 0.00004 -0.00011 3.13954 D23 3.13779 0.00001 -0.00010 0.00045 0.00035 3.13814 D24 -0.00104 0.00001 0.00010 0.00020 0.00031 -0.00074 D25 -0.00164 0.00000 0.00002 0.00016 0.00018 -0.00146 D26 -3.14048 0.00000 0.00023 -0.00008 0.00014 -3.14033 D27 -0.00031 -0.00001 -0.00014 -0.00008 -0.00022 -0.00054 D28 -3.13759 -0.00001 -0.00028 0.00003 -0.00025 -3.13783 D29 -3.13855 0.00000 -0.00006 -0.00016 -0.00022 -3.13877 D30 0.00736 -0.00001 -0.00020 -0.00004 -0.00024 0.00711 D31 -0.00042 0.00001 0.00041 0.00006 0.00047 0.00005 D32 -3.09732 0.00001 -0.00019 0.00052 0.00033 -3.09699 D33 3.13688 0.00001 0.00055 -0.00005 0.00050 3.13737 D34 0.03997 0.00001 -0.00005 0.00041 0.00035 0.04033 D35 0.00011 -0.00001 -0.00047 0.00007 -0.00040 -0.00029 D36 -3.13649 -0.00001 -0.00056 0.00012 -0.00044 -3.13693 D37 3.09700 0.00000 0.00014 -0.00039 -0.00025 3.09675 D38 -0.03960 0.00000 0.00004 -0.00033 -0.00029 -0.03989 D39 -2.77698 0.00001 0.00029 0.00000 0.00029 -2.77670 D40 -0.40560 -0.00001 0.00026 -0.00063 -0.00037 -0.40597 D41 0.41022 0.00000 -0.00033 0.00047 0.00014 0.41036 D42 2.78161 -0.00001 -0.00036 -0.00017 -0.00053 2.78108 D43 0.00093 0.00000 0.00026 -0.00018 0.00008 0.00101 D44 3.13976 0.00000 0.00005 0.00007 0.00011 3.13987 D45 3.13751 0.00001 0.00035 -0.00024 0.00012 3.13763 D46 -0.00685 0.00000 0.00015 0.00001 0.00015 -0.00670 D47 -1.27630 0.00000 -0.00533 0.00359 -0.00175 -1.27805 D48 2.71814 -0.00002 -0.00212 0.00529 0.00319 2.72133 D49 2.93576 0.00007 -0.00480 0.00425 -0.00056 2.93520 D50 0.64701 0.00005 -0.00159 0.00595 0.00438 0.65139 D51 0.87140 0.00002 -0.00545 0.00452 -0.00094 0.87046 D52 -1.41735 0.00000 -0.00224 0.00622 0.00400 -1.41335 D53 2.05523 -0.00004 0.00911 -0.00099 0.00811 2.06335 D54 -2.08664 0.00007 0.01118 -0.00088 0.01029 -2.07635 D55 -0.07602 0.00009 0.01169 -0.00078 0.01091 -0.06510 D56 -1.94224 -0.00016 0.00517 -0.00291 0.00226 -1.93998 D57 0.19907 -0.00005 0.00724 -0.00280 0.00444 0.20351 D58 2.20970 -0.00002 0.00775 -0.00270 0.00506 2.21476 D59 -2.83278 -0.00009 -0.00525 -0.00254 -0.00779 -2.84057 D60 -0.74392 -0.00005 -0.00502 -0.00200 -0.00702 -0.75094 D61 1.28929 -0.00010 -0.00536 -0.00212 -0.00748 1.28181 D62 1.16226 0.00004 -0.00132 -0.00100 -0.00232 1.15994 D63 -3.03206 0.00007 -0.00109 -0.00046 -0.00154 -3.03361 D64 -0.99885 0.00003 -0.00143 -0.00058 -0.00201 -1.00086 D65 1.04984 0.00004 -0.00246 0.00118 -0.00128 1.04857 D66 -3.13374 0.00003 -0.00242 0.00108 -0.00133 -3.13507 D67 -1.03749 0.00002 -0.00299 0.00109 -0.00190 -1.03939 D68 -1.09303 -0.00002 -0.00401 0.00085 -0.00316 -1.09619 D69 1.00657 -0.00003 -0.00397 0.00075 -0.00321 1.00335 D70 3.10282 -0.00004 -0.00455 0.00076 -0.00378 3.09904 D71 -3.10074 -0.00002 -0.00428 0.00092 -0.00337 -3.10411 D72 -1.00114 -0.00002 -0.00424 0.00082 -0.00342 -1.00457 D73 1.09511 -0.00004 -0.00481 0.00083 -0.00399 1.09112 D74 3.08303 0.00001 -0.00230 0.00014 -0.00216 3.08086 D75 -1.11416 -0.00002 -0.00276 0.00007 -0.00270 -1.11686 D76 0.98944 0.00000 -0.00235 0.00015 -0.00220 0.98724 D77 1.00365 0.00001 -0.00264 0.00026 -0.00238 1.00127 D78 3.08965 -0.00002 -0.00310 0.00019 -0.00291 3.08673 D79 -1.08994 0.00000 -0.00269 0.00027 -0.00242 -1.09236 D80 -1.01527 0.00000 -0.00244 -0.00031 -0.00275 -1.01802 D81 1.07073 -0.00002 -0.00290 -0.00039 -0.00329 1.06744 D82 -3.10886 -0.00001 -0.00249 -0.00031 -0.00279 -3.11165 Item Value Threshold Converged? Maximum Force 0.000873 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.035256 0.001800 NO RMS Displacement 0.011311 0.001200 NO Predicted change in Energy=-4.225678D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059703 -0.372194 -0.123451 2 8 0 0.043176 -0.268072 1.308714 3 6 0 1.304532 -0.250662 1.812369 4 6 0 1.323995 -0.145503 3.288673 5 6 0 2.567866 -0.119044 3.938477 6 6 0 2.649295 -0.025448 5.319048 7 6 0 1.478639 0.045903 6.099927 8 6 0 0.230160 0.019973 5.448315 9 6 0 0.157189 -0.073607 4.065747 10 1 0 -0.810689 -0.094196 3.577207 11 1 0 -0.681826 0.078716 6.038200 12 7 0 1.555095 0.192803 7.478308 13 1 0 0.735865 -0.085509 8.002387 14 1 0 2.416376 -0.113625 7.911453 15 1 0 3.620683 -0.002518 5.807857 16 1 0 3.467932 -0.176764 3.334864 17 8 0 2.295053 -0.315737 1.106945 18 6 0 -1.542261 -0.259335 -0.466261 19 7 0 -1.763010 -0.379418 -1.904653 20 6 0 -1.339721 0.813522 -2.662258 21 6 0 -0.225514 0.526559 -3.673052 22 1 0 -0.544664 -0.214731 -4.412664 23 1 0 0.059024 1.442830 -4.205564 24 1 0 0.664337 0.131841 -3.171266 25 1 0 -2.206120 1.249257 -3.182556 26 1 0 -0.998555 1.587693 -1.960757 27 6 0 -3.114436 -0.834358 -2.240472 28 6 0 -3.232177 -1.359657 -3.672052 29 1 0 -4.243640 -1.742769 -3.850229 30 1 0 -3.042195 -0.576751 -4.414212 31 1 0 -2.515866 -2.170334 -3.842133 32 1 0 -3.369703 -1.646502 -1.550084 33 1 0 -3.868094 -0.036832 -2.080084 34 1 0 -2.067282 -1.077714 0.038057 35 1 0 -1.940458 0.683484 -0.044278 36 1 0 0.539855 0.418852 -0.584057 37 1 0 0.342872 -1.333466 -0.457741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439626 0.000000 3 C 2.371352 1.358304 0.000000 4 C 3.688984 2.361304 1.480173 0.000000 5 C 4.844323 3.648550 2.476625 1.403623 0.000000 6 C 6.089310 4.788893 3.762433 2.427602 1.386134 7 C 6.424308 5.011472 4.301327 2.822002 2.426003 8 C 5.593066 4.153820 3.801003 2.426501 2.786361 9 C 4.205423 2.766234 2.534849 1.403727 2.414462 10 H 3.786309 2.430099 2.759221 2.154707 3.397906 11 H 6.209372 4.797283 4.681000 3.410791 3.874074 12 N 7.791890 6.368846 5.688788 4.209620 3.695046 13 H 8.169723 6.731895 6.218278 4.750642 4.457883 14 H 8.411749 7.017984 6.201113 4.750201 3.975868 15 H 6.990159 5.754247 4.624939 3.411965 2.148624 16 H 4.943920 3.980273 2.646460 2.144662 1.085265 17 O 2.657431 2.261400 1.217780 2.394132 2.851436 18 C 1.525855 2.379963 3.646432 4.725242 6.026155 19 N 2.464546 3.687877 4.821063 6.046069 7.277805 20 C 3.080569 4.341759 5.305360 6.590045 7.727134 21 C 3.665367 5.051894 5.747604 7.163677 8.133581 22 H 4.319413 5.751745 6.493986 7.925104 8.912830 23 H 4.469011 5.773621 6.374537 7.764441 8.663668 24 H 3.172926 4.540484 5.039124 6.499452 7.364428 25 H 4.073613 5.247202 6.286788 7.502258 8.681721 26 H 2.845750 3.901091 4.787509 5.996226 7.101638 27 C 3.745232 4.784132 6.024408 7.123597 8.424941 28 C 4.861300 6.060324 7.203504 8.407412 9.648822 29 H 5.768247 6.867766 8.066821 9.193135 10.473634 30 H 5.229506 6.508970 7.600703 8.864764 10.072224 31 H 4.805688 6.057931 7.089004 8.348226 9.517878 32 H 3.822988 4.660530 5.924773 6.906329 8.228739 33 H 4.294732 5.180296 6.477112 7.469482 8.812004 34 H 2.134061 2.593092 3.898888 4.789184 6.133263 35 H 2.158231 2.582799 3.853535 4.738401 6.068886 36 H 1.094249 2.073918 2.603044 3.991417 4.985526 37 H 1.094469 2.084526 2.692703 4.050861 5.074657 6 7 8 9 10 6 C 0.000000 7 C 1.409006 0.000000 8 C 2.423012 1.408535 0.000000 9 C 2.789923 2.428662 1.387650 0.000000 10 H 3.874303 3.409511 2.144165 1.084382 0.000000 11 H 3.409457 2.161596 1.087720 2.148888 2.470423 12 N 2.430496 1.388294 2.430267 3.697389 4.571421 13 H 3.296230 2.046543 2.605792 3.978962 4.687656 14 H 2.604341 2.046076 3.296125 4.460379 5.403704 15 H 1.087683 2.162406 3.409607 3.877601 4.961981 16 H 2.151755 3.413567 3.871505 3.392028 4.286274 17 O 4.236929 5.072197 4.819126 3.658360 3.974532 18 C 7.147982 7.234212 6.180752 4.843731 4.112433 19 N 8.472047 8.646530 7.628786 6.279042 5.571271 20 C 8.961995 9.236247 8.299134 6.949373 6.327302 21 C 9.456590 9.932083 9.146781 7.771466 7.300276 22 H 10.244189 10.708700 9.894157 8.508582 7.995208 23 H 9.979157 10.496183 9.759671 8.409745 7.980626 24 H 8.720678 9.307281 8.631233 7.257670 6.911489 25 H 9.873053 10.059323 9.051990 7.737771 7.031820 26 H 8.300879 8.572528 7.672147 6.357234 5.790777 27 C 9.540506 9.562084 8.428146 7.144976 6.300832 28 C 10.826435 10.938874 9.852525 8.544897 7.747049 29 H 11.599024 11.616773 10.468288 9.209564 8.346841 30 H 11.288638 11.461795 10.408353 9.077385 8.311153 31 H 10.733436 10.941313 9.932297 8.606745 7.890792 32 H 9.275836 9.213757 8.044485 6.815463 5.936946 33 H 9.860205 9.772767 8.571797 7.346802 6.430860 34 H 7.158367 7.112126 5.979468 4.709436 3.882257 35 H 7.094623 7.060311 5.943097 4.676069 3.872509 36 H 6.284408 6.759885 6.053472 4.691442 4.404919 37 H 6.356240 6.796737 6.060197 4.699327 4.375763 11 12 13 14 15 11 H 0.000000 12 N 2.662845 0.000000 13 H 2.427931 1.011560 0.000000 14 H 3.625593 1.011592 1.683204 0.000000 15 H 4.309436 2.663683 3.625606 2.426482 0.000000 16 H 4.959213 4.578609 5.409094 4.696268 2.483826 17 O 5.773619 6.434316 7.073273 6.808590 4.894280 18 C 6.569828 8.538983 8.771435 9.267046 8.129361 19 N 8.029182 9.968812 10.221556 10.672106 9.413236 20 C 8.756183 10.563916 10.901879 11.259273 9.849588 21 C 9.732277 11.297557 11.730932 11.899167 10.245038 22 H 10.455883 12.081817 12.481584 12.675245 11.038759 23 H 10.360713 11.845407 12.321851 12.441936 10.725813 24 H 9.307483 10.686936 11.175996 11.223037 9.454242 25 H 9.418916 11.354156 11.642157 12.095534 10.786385 26 H 8.146205 9.877389 10.250467 10.583798 9.177009 27 C 8.676849 10.831171 10.968216 11.583217 10.527554 28 C 10.142101 12.233505 12.396021 12.947445 11.775916 29 H 10.667022 12.872743 12.962503 13.614223 12.575956 30 H 10.735637 12.773384 12.987956 13.488236 12.215334 31 H 10.297714 12.260079 12.458448 12.911385 11.639544 32 H 8.233051 10.447418 10.513900 11.195942 10.281414 33 H 8.721938 10.992114 11.083999 11.803867 10.876699 34 H 6.265663 8.372166 8.501333 9.111697 8.173101 35 H 6.240709 8.309571 8.514862 9.105551 8.102122 36 H 6.742588 8.129179 8.603478 8.716568 7.108138 37 H 6.726181 8.171894 8.560701 8.708091 7.195359 16 17 18 19 20 16 H 0.000000 17 O 2.521623 0.000000 18 C 6.289468 4.147667 0.000000 19 N 7.406508 5.053875 1.460179 0.000000 20 C 7.749817 5.356650 2.452437 1.475210 0.000000 21 C 7.952804 5.469104 3.554569 2.512354 1.531506 22 H 8.725053 6.208082 4.070785 2.793136 2.180217 23 H 8.432188 6.026205 4.409520 3.454647 2.175847 24 H 7.091199 4.600288 3.512712 2.785266 2.177160 25 H 8.758148 6.411675 3.177234 2.117065 1.100555 26 H 7.148875 4.886890 2.437345 2.111177 1.099017 27 C 8.651264 6.382533 2.439305 1.464956 2.458257 28 C 9.766656 7.380979 3.787297 2.498603 3.053487 29 H 10.655809 8.328535 4.577036 3.434751 4.047054 30 H 10.128668 7.683588 4.235194 2.823675 2.810804 31 H 9.554551 7.146876 3.999542 2.743720 3.417429 32 H 8.530891 6.396890 2.537409 2.076700 3.377791 33 H 9.119129 6.944013 2.839618 2.139982 2.730329 34 H 6.505324 4.555556 1.095321 2.086701 3.376066 35 H 6.435007 4.501479 1.107040 2.149940 2.689165 36 H 4.928117 2.545551 2.192948 2.772074 2.829750 37 H 5.048545 2.700930 2.169691 2.727362 3.507218 21 22 23 24 25 21 C 0.000000 22 H 1.094711 0.000000 23 H 1.097308 1.776187 0.000000 24 H 1.095183 1.767162 1.776196 0.000000 25 H 2.164643 2.533153 2.492969 3.080303 0.000000 26 H 2.157673 3.076784 2.485682 2.519930 1.750870 27 C 3.500036 3.421415 4.372416 4.009867 2.460490 28 C 3.549342 3.013650 4.355522 4.202162 2.845844 29 H 4.618070 4.041492 5.365372 5.297488 3.680963 30 H 3.114531 2.523633 3.706724 3.973084 2.355908 31 H 3.542249 2.834700 4.451639 3.982933 3.496367 32 H 4.372083 4.269095 5.324633 4.697255 3.521974 33 H 4.015389 4.064206 4.704181 4.664982 2.373104 34 H 4.442762 4.782471 5.374258 4.384577 3.975728 35 H 4.016673 4.673096 4.678764 4.106984 3.199915 36 H 3.184224 4.029372 3.794080 2.606055 3.870677 37 H 3.757790 4.204843 4.672748 3.100594 4.537889 26 27 28 29 30 26 H 0.000000 27 C 3.228239 0.000000 28 C 4.074858 1.529452 0.000000 29 H 5.019229 2.166017 1.096166 0.000000 30 H 3.857554 2.190143 1.095370 1.766676 0.000000 31 H 4.468174 2.169893 1.095092 1.779910 1.773077 32 H 4.031255 1.096072 2.145680 2.462457 3.074875 33 H 3.299633 1.108952 2.165322 2.486900 2.534122 34 H 3.498833 2.519414 3.898895 4.505286 4.585207 35 H 2.318980 2.916391 4.359324 5.067209 4.679566 36 H 2.372382 4.203342 5.189126 6.182419 5.337827 37 H 3.548473 3.921762 4.807646 5.719492 5.261650 31 32 33 34 35 31 H 0.000000 32 H 2.501385 0.000000 33 H 3.079800 1.766446 0.000000 34 H 4.055974 2.131200 2.968650 0.000000 35 H 4.785297 3.120741 2.894675 1.767677 0.000000 36 H 5.162981 4.525874 4.677153 3.069837 2.552125 37 H 4.508530 3.882579 4.695263 2.473878 3.074514 36 37 36 H 0.000000 37 H 1.767874 0.000000 Stoichiometry C13H20N2O2 Framework group C1[X(C13H20N2O2)] Deg. of freedom 105 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 -1.320582 0.428549 -0.230359 2 8 0 0.040069 -0.022241 -0.096418 3 6 0 0.998025 0.923790 -0.276238 4 6 0 2.366601 0.380446 -0.125607 5 6 0 3.452385 1.254904 -0.288560 6 6 0 4.756822 0.803161 -0.163104 7 6 0 5.018475 -0.549398 0.132559 8 6 0 3.929241 -1.427226 0.296753 9 6 0 2.626284 -0.967050 0.169810 10 1 0 1.797121 -1.654179 0.297188 11 1 0 4.116231 -2.473155 0.529567 12 7 0 6.320854 -0.995747 0.311283 13 1 0 6.471661 -1.989120 0.194142 14 1 0 7.045639 -0.438700 -0.121964 15 1 0 5.587692 1.493756 -0.288763 16 1 0 3.248141 2.295610 -0.518810 17 8 0 0.735370 2.084952 -0.532563 18 6 0 -2.212706 -0.758478 0.120803 19 7 0 -3.625843 -0.414530 -0.009059 20 6 0 -4.113838 0.467361 1.068148 21 6 0 -4.616678 1.822479 0.561870 22 1 0 -5.448160 1.698244 -0.139268 23 1 0 -4.961997 2.443785 1.397824 24 1 0 -3.820747 2.363489 0.039158 25 1 0 -4.916132 -0.038237 1.626643 26 1 0 -3.307589 0.632016 1.796633 27 6 0 -4.480427 -1.581939 -0.239142 28 6 0 -5.861405 -1.216184 -0.785353 29 1 0 -6.435271 -2.125826 -0.997033 30 1 0 -6.441275 -0.620787 -0.071849 31 1 0 -5.765997 -0.639179 -1.711197 32 1 0 -3.974781 -2.221027 -0.972124 33 1 0 -4.599852 -2.191144 0.679761 34 1 0 -1.984053 -1.569591 -0.578870 35 1 0 -1.947151 -1.124205 1.131379 36 1 0 -1.480814 1.285290 0.431231 37 1 0 -1.504462 0.760729 -1.256861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3522228 0.1450357 0.1347493 Standard basis: 6-31G(d) (6D, 7F) There are 295 symmetry adapted cartesian basis functions of A symmetry. There are 295 symmetry adapted basis functions of A symmetry. 295 basis functions, 556 primitive gaussians, 295 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1155.7686676458 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 295 RedAO= T EigKep= 4.10D-04 NBF= 295 NBsUse= 295 1.00D-06 EigRej= -1.00D+00 NBFU= 295 Initial guess from the checkpoint file: "/scratch/webmo-13362/379051/Gau-18341.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000767 -0.000058 0.000017 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=966372062. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -767.386811514 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0096 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 -0.000007452 0.000012517 -0.000193648 2 8 -0.000018260 -0.000019667 0.000152826 3 6 0.000043723 -0.000025591 -0.000292418 4 6 0.000012255 0.000012533 0.000348234 5 6 -0.000069709 -0.000018182 -0.000037801 6 6 -0.000075613 0.000003181 -0.000029450 7 6 -0.000008338 -0.000005665 -0.000056179 8 6 0.000068190 -0.000003515 -0.000023196 9 6 0.000086189 0.000017485 -0.000082449 10 1 -0.000008156 -0.000004205 0.000004545 11 1 0.000000798 -0.000003724 0.000016223 12 7 0.000008591 0.000018707 -0.000005009 13 1 -0.000002149 -0.000008165 0.000000474 14 1 -0.000001152 -0.000005480 0.000004529 15 1 0.000005681 -0.000004878 0.000013379 16 1 0.000007417 0.000003817 0.000000503 17 8 -0.000052458 0.000025653 0.000097211 18 6 -0.000063504 0.000043491 0.000049098 19 7 0.000133635 -0.000139164 0.000007930 20 6 0.000015560 0.000107463 -0.000026483 21 6 -0.000043434 0.000005380 0.000042983 22 1 -0.000001565 -0.000015547 -0.000014398 23 1 0.000005042 0.000003274 -0.000010578 24 1 0.000013214 -0.000005204 0.000026134 25 1 0.000036075 0.000019038 -0.000005387 26 1 -0.000008045 -0.000005265 -0.000018142 27 6 -0.000110760 0.000016374 -0.000019109 28 6 0.000026308 0.000017095 0.000040062 29 1 -0.000001161 -0.000001195 -0.000013211 30 1 -0.000008799 -0.000014671 0.000010966 31 1 -0.000006954 -0.000006428 0.000005908 32 1 0.000016656 -0.000020671 -0.000015797 33 1 0.000002277 -0.000000890 0.000015280 34 1 -0.000022620 -0.000023024 -0.000015916 35 1 0.000007889 -0.000013764 0.000019363 36 1 -0.000000001 0.000013291 -0.000033822 37 1 0.000020628 0.000025599 0.000037345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348234 RMS 0.000060802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154735 RMS 0.000033122 Search for a local minimum. Step number 11 out of a maximum of 193 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 6 7 8 9 10 11 DE= -6.40D-06 DEPred=-4.23D-06 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 3.37D-02 DXNew= 3.4726D+00 1.0102D-01 Trust test= 1.52D+00 RLast= 3.37D-02 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00161 0.00251 0.00263 0.00351 0.00706 Eigenvalues --- 0.00874 0.01426 0.01979 0.02039 0.02145 Eigenvalues --- 0.02513 0.02575 0.02736 0.02814 0.02826 Eigenvalues --- 0.02827 0.02835 0.02836 0.02839 0.02842 Eigenvalues --- 0.04037 0.04040 0.04466 0.04686 0.05362 Eigenvalues --- 0.05377 0.05428 0.05460 0.05474 0.05538 Eigenvalues --- 0.05570 0.05596 0.05622 0.06517 0.09013 Eigenvalues --- 0.09520 0.09615 0.11098 0.12843 0.13016 Eigenvalues --- 0.13089 0.13598 0.15426 0.15805 0.15917 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16022 0.16046 0.16097 0.18233 Eigenvalues --- 0.19675 0.21514 0.21911 0.22050 0.22251 Eigenvalues --- 0.22971 0.23749 0.24381 0.24948 0.25276 Eigenvalues --- 0.26012 0.27992 0.28292 0.28901 0.29579 Eigenvalues --- 0.30489 0.31811 0.31826 0.31866 0.31890 Eigenvalues --- 0.31927 0.32002 0.32049 0.32063 0.32077 Eigenvalues --- 0.32145 0.32342 0.32430 0.32900 0.33054 Eigenvalues --- 0.33215 0.33252 0.33308 0.34001 0.36143 Eigenvalues --- 0.36405 0.38722 0.39480 0.44386 0.44412 Eigenvalues --- 0.46515 0.49639 0.50049 0.50301 0.51146 Eigenvalues --- 0.56158 0.56430 0.56766 0.60710 0.99067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.14143484D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04591 -0.00008 -0.00569 -0.03965 -0.00050 Iteration 1 RMS(Cart)= 0.00352125 RMS(Int)= 0.00000475 Iteration 2 RMS(Cart)= 0.00000680 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72050 0.00011 0.00000 0.00038 0.00037 2.72087 R2 2.88345 -0.00001 0.00000 -0.00006 -0.00006 2.88339 R3 2.06783 0.00002 0.00002 0.00007 0.00009 2.06793 R4 2.06825 -0.00003 0.00006 -0.00004 0.00002 2.06827 R5 2.56682 0.00000 0.00006 -0.00001 0.00004 2.56687 R6 2.79712 0.00015 0.00008 0.00061 0.00069 2.79781 R7 2.30127 -0.00010 -0.00003 -0.00018 -0.00021 2.30106 R8 2.65246 -0.00010 0.00010 -0.00015 -0.00005 2.65242 R9 2.65266 -0.00013 0.00007 -0.00024 -0.00016 2.65250 R10 2.61941 -0.00005 0.00001 -0.00010 -0.00009 2.61932 R11 2.05085 0.00001 0.00003 0.00003 0.00006 2.05091 R12 2.66263 -0.00007 0.00005 -0.00008 -0.00002 2.66261 R13 2.05542 0.00001 0.00001 0.00004 0.00005 2.05548 R14 2.66175 -0.00007 0.00007 -0.00007 0.00000 2.66174 R15 2.62350 0.00000 0.00001 -0.00001 0.00000 2.62349 R16 2.62228 -0.00003 -0.00001 -0.00007 -0.00009 2.62219 R17 2.05549 0.00001 0.00002 0.00004 0.00006 2.05555 R18 2.04918 0.00001 0.00004 0.00003 0.00007 2.04926 R19 1.91157 0.00000 0.00002 0.00001 0.00003 1.91160 R20 1.91163 0.00000 0.00002 0.00001 0.00003 1.91166 R21 2.75934 -0.00003 -0.00012 -0.00012 -0.00024 2.75910 R22 2.06986 0.00002 0.00005 0.00008 0.00013 2.06998 R23 2.09200 -0.00001 0.00005 0.00000 0.00005 2.09205 R24 2.78774 0.00009 0.00000 0.00031 0.00031 2.78806 R25 2.76837 0.00007 0.00001 0.00016 0.00017 2.76853 R26 2.89413 -0.00004 0.00004 -0.00018 -0.00014 2.89399 R27 2.07975 -0.00002 -0.00004 -0.00013 -0.00017 2.07957 R28 2.07684 -0.00002 0.00010 0.00000 0.00010 2.07694 R29 2.06870 0.00002 0.00003 0.00010 0.00013 2.06884 R30 2.07361 0.00001 0.00002 0.00004 0.00006 2.07367 R31 2.06960 0.00003 0.00001 0.00009 0.00010 2.06970 R32 2.89025 -0.00004 0.00003 -0.00015 -0.00012 2.89012 R33 2.07128 0.00000 0.00002 0.00001 0.00003 2.07130 R34 2.09561 0.00000 0.00001 -0.00001 0.00000 2.09561 R35 2.07145 0.00000 0.00002 0.00002 0.00004 2.07149 R36 2.06995 -0.00002 0.00003 0.00000 0.00003 2.06998 R37 2.06942 0.00000 0.00004 0.00001 0.00005 2.06947 A1 1.86250 0.00001 -0.00022 -0.00008 -0.00030 1.86221 A2 1.90425 0.00002 -0.00005 0.00024 0.00019 1.90444 A3 1.91887 -0.00004 -0.00003 -0.00044 -0.00047 1.91840 A4 1.96528 -0.00002 0.00031 0.00008 0.00039 1.96567 A5 1.93235 0.00003 -0.00009 0.00022 0.00012 1.93248 A6 1.88055 -0.00001 0.00007 -0.00003 0.00004 1.88059 A7 2.02213 -0.00005 0.00005 -0.00024 -0.00019 2.02194 A8 1.96378 0.00000 0.00000 -0.00004 -0.00004 1.96374 A9 2.14106 0.00006 -0.00009 0.00018 0.00009 2.14115 A10 2.17835 -0.00006 0.00010 -0.00015 -0.00005 2.17830 A11 2.06545 -0.00003 -0.00002 -0.00014 -0.00016 2.06529 A12 2.14700 -0.00002 0.00004 -0.00007 -0.00003 2.14697 A13 2.07073 0.00005 -0.00002 0.00021 0.00019 2.07092 A14 2.11113 -0.00002 0.00003 -0.00011 -0.00007 2.11106 A15 2.06743 0.00002 -0.00007 0.00001 -0.00006 2.06737 A16 2.10462 0.00001 0.00004 0.00010 0.00013 2.10475 A17 2.10202 0.00000 -0.00004 0.00000 -0.00004 2.10198 A18 2.09611 0.00001 0.00004 0.00012 0.00015 2.09627 A19 2.08504 -0.00001 0.00000 -0.00011 -0.00011 2.08493 A20 2.07044 -0.00001 0.00002 0.00000 0.00003 2.07047 A21 2.10581 0.00000 0.00001 0.00002 0.00003 2.10584 A22 2.10607 0.00000 -0.00003 -0.00003 -0.00006 2.10601 A23 2.10456 0.00000 0.00001 0.00003 0.00004 2.10459 A24 2.08436 -0.00001 -0.00001 -0.00017 -0.00018 2.08418 A25 2.09426 0.00001 0.00001 0.00014 0.00014 2.09440 A26 2.10749 -0.00002 0.00000 -0.00013 -0.00014 2.10735 A27 2.08466 0.00002 -0.00004 0.00009 0.00005 2.08471 A28 2.09104 0.00000 0.00004 0.00005 0.00009 2.09112 A29 2.02715 -0.00001 -0.00002 -0.00005 -0.00007 2.02707 A30 2.02635 0.00000 -0.00004 0.00003 -0.00001 2.02634 A31 1.96530 0.00000 -0.00005 -0.00007 -0.00011 1.96519 A32 1.94134 -0.00015 0.00033 -0.00061 -0.00028 1.94106 A33 1.88286 0.00008 -0.00032 0.00029 -0.00003 1.88283 A34 1.90376 0.00001 -0.00008 -0.00015 -0.00022 1.90353 A35 1.89616 0.00001 0.00006 0.00000 0.00006 1.89622 A36 1.97268 0.00007 -0.00008 0.00036 0.00028 1.97296 A37 1.86336 -0.00002 0.00007 0.00014 0.00021 1.86356 A38 1.97797 -0.00003 -0.00001 -0.00005 -0.00006 1.97791 A39 1.97232 -0.00003 0.00011 -0.00001 0.00010 1.97242 A40 1.98024 0.00006 -0.00002 0.00004 0.00002 1.98026 A41 1.97815 -0.00010 0.00005 -0.00063 -0.00058 1.97757 A42 1.91460 0.00006 -0.00020 0.00031 0.00011 1.91471 A43 1.90806 0.00003 0.00018 0.00036 0.00054 1.90860 A44 1.91229 0.00002 -0.00016 -0.00004 -0.00020 1.91209 A45 1.90437 0.00002 0.00009 0.00005 0.00014 1.90451 A46 1.84133 -0.00002 0.00004 -0.00001 0.00004 1.84137 A47 1.93981 0.00001 -0.00009 -0.00014 -0.00023 1.93958 A48 1.93102 0.00002 -0.00008 0.00013 0.00005 1.93107 A49 1.93506 -0.00003 0.00012 -0.00008 0.00005 1.93510 A50 1.88932 -0.00001 0.00002 0.00008 0.00010 1.88942 A51 1.87798 0.00001 0.00003 -0.00003 0.00000 1.87799 A52 1.88874 0.00000 0.00000 0.00003 0.00003 1.88877 A53 1.97386 -0.00001 -0.00017 -0.00041 -0.00058 1.97329 A54 1.87607 0.00000 0.00011 -0.00001 0.00010 1.87617 A55 1.95029 0.00000 0.00002 0.00007 0.00009 1.95038 A56 1.89352 -0.00002 0.00005 -0.00006 -0.00001 1.89351 A57 1.90716 0.00002 0.00004 0.00028 0.00031 1.90748 A58 1.85824 0.00001 -0.00003 0.00015 0.00012 1.85836 A59 1.92114 0.00002 0.00010 0.00017 0.00027 1.92140 A60 1.95557 0.00000 -0.00012 -0.00007 -0.00019 1.95538 A61 1.92759 -0.00001 -0.00003 -0.00007 -0.00010 1.92749 A62 1.87519 -0.00001 0.00004 -0.00004 -0.00001 1.87518 A63 1.89609 -0.00001 0.00008 0.00000 0.00008 1.89617 A64 1.88644 0.00000 -0.00006 0.00001 -0.00005 1.88639 D1 -3.06309 0.00000 0.00021 -0.00063 -0.00042 -3.06352 D2 -0.93524 -0.00001 0.00043 -0.00045 -0.00002 -0.93526 D3 1.12356 -0.00003 0.00047 -0.00061 -0.00014 1.12342 D4 -3.12219 0.00002 0.00056 0.00009 0.00065 -3.12154 D5 -1.04428 0.00000 0.00062 -0.00009 0.00054 -1.04375 D6 0.97346 0.00003 0.00049 0.00016 0.00065 0.97412 D7 1.07215 0.00000 0.00057 -0.00020 0.00038 1.07253 D8 -3.13313 -0.00002 0.00064 -0.00037 0.00027 -3.13286 D9 -1.11538 0.00000 0.00051 -0.00012 0.00038 -1.11500 D10 -1.03435 0.00000 0.00034 -0.00037 -0.00003 -1.03438 D11 1.04355 -0.00002 0.00040 -0.00054 -0.00014 1.04342 D12 3.06130 0.00000 0.00027 -0.00030 -0.00003 3.06128 D13 -3.13902 0.00001 -0.00015 0.00037 0.00022 -3.13880 D14 0.00247 0.00000 -0.00002 -0.00024 -0.00026 0.00221 D15 3.14026 -0.00002 -0.00005 -0.00126 -0.00131 3.13895 D16 0.00066 -0.00003 -0.00007 -0.00130 -0.00137 -0.00071 D17 -0.00122 -0.00002 -0.00019 -0.00063 -0.00082 -0.00204 D18 -3.14082 -0.00002 -0.00020 -0.00067 -0.00088 3.14149 D19 -3.13846 0.00000 -0.00002 -0.00008 -0.00009 -3.13856 D20 -0.00016 0.00000 -0.00002 -0.00006 -0.00008 -0.00024 D21 0.00123 0.00000 0.00000 -0.00004 -0.00004 0.00119 D22 3.13954 0.00000 -0.00001 -0.00002 -0.00003 3.13950 D23 3.13814 0.00000 0.00002 0.00010 0.00012 3.13826 D24 -0.00074 0.00000 0.00002 0.00014 0.00016 -0.00058 D25 -0.00146 0.00000 0.00000 0.00007 0.00007 -0.00139 D26 -3.14033 0.00000 0.00000 0.00010 0.00010 -3.14023 D27 -0.00054 0.00000 -0.00001 -0.00007 -0.00008 -0.00062 D28 -3.13783 0.00000 -0.00001 -0.00012 -0.00013 -3.13796 D29 -3.13877 0.00000 0.00000 -0.00008 -0.00009 -3.13886 D30 0.00711 0.00000 0.00000 -0.00013 -0.00013 0.00698 D31 0.00005 0.00000 0.00002 0.00015 0.00017 0.00022 D32 -3.09699 0.00000 -0.00002 0.00010 0.00008 -3.09692 D33 3.13737 0.00000 0.00002 0.00020 0.00022 3.13759 D34 0.04033 0.00000 -0.00002 0.00015 0.00013 0.04046 D35 -0.00029 0.00000 -0.00002 -0.00012 -0.00014 -0.00043 D36 -3.13693 0.00000 -0.00002 -0.00015 -0.00018 -3.13711 D37 3.09675 0.00000 0.00002 -0.00007 -0.00005 3.09670 D38 -0.03989 0.00000 0.00002 -0.00010 -0.00008 -0.03998 D39 -2.77670 0.00000 0.00008 0.00006 0.00014 -2.77655 D40 -0.40597 0.00000 -0.00008 -0.00007 -0.00015 -0.40612 D41 0.41036 0.00000 0.00003 0.00001 0.00005 0.41040 D42 2.78108 0.00000 -0.00012 -0.00012 -0.00024 2.78084 D43 0.00101 0.00000 0.00001 0.00002 0.00002 0.00103 D44 3.13987 0.00000 0.00001 -0.00002 -0.00001 3.13986 D45 3.13763 0.00000 0.00001 0.00005 0.00006 3.13769 D46 -0.00670 0.00000 0.00001 0.00001 0.00002 -0.00668 D47 -1.27805 0.00005 0.00099 0.00252 0.00351 -1.27454 D48 2.72133 0.00003 0.00092 0.00253 0.00345 2.72478 D49 2.93520 0.00004 0.00115 0.00253 0.00368 2.93888 D50 0.65139 0.00001 0.00108 0.00254 0.00361 0.65500 D51 0.87046 0.00001 0.00108 0.00213 0.00321 0.87367 D52 -1.41335 -0.00002 0.00101 0.00214 0.00315 -1.41020 D53 2.06335 -0.00001 -0.00191 -0.00301 -0.00492 2.05843 D54 -2.07635 -0.00002 -0.00223 -0.00327 -0.00551 -2.08186 D55 -0.06510 0.00001 -0.00219 -0.00291 -0.00510 -0.07020 D56 -1.93998 -0.00003 -0.00178 -0.00304 -0.00481 -1.94479 D57 0.20351 -0.00003 -0.00209 -0.00331 -0.00540 0.19811 D58 2.21476 0.00000 -0.00205 -0.00294 -0.00499 2.20976 D59 -2.84057 0.00000 0.00098 0.00010 0.00109 -2.83949 D60 -0.75094 -0.00002 0.00101 -0.00022 0.00079 -0.75015 D61 1.28181 -0.00002 0.00105 0.00000 0.00104 1.28285 D62 1.15994 0.00002 0.00091 0.00015 0.00106 1.16100 D63 -3.03361 0.00000 0.00094 -0.00017 0.00076 -3.03284 D64 -1.00086 0.00000 0.00097 0.00005 0.00102 -0.99984 D65 1.04857 0.00000 0.00007 -0.00163 -0.00156 1.04701 D66 -3.13507 0.00001 -0.00002 -0.00153 -0.00155 -3.13663 D67 -1.03939 0.00001 0.00001 -0.00146 -0.00145 -1.04083 D68 -1.09619 -0.00001 0.00041 -0.00156 -0.00115 -1.09734 D69 1.00335 -0.00001 0.00032 -0.00146 -0.00114 1.00221 D70 3.09904 -0.00001 0.00035 -0.00138 -0.00104 3.09800 D71 -3.10411 -0.00001 0.00040 -0.00156 -0.00116 -3.10527 D72 -1.00457 0.00000 0.00031 -0.00146 -0.00115 -1.00572 D73 1.09112 0.00000 0.00034 -0.00138 -0.00105 1.09007 D74 3.08086 0.00000 0.00030 0.00141 0.00171 3.08258 D75 -1.11686 0.00000 0.00034 0.00142 0.00176 -1.11509 D76 0.98724 0.00000 0.00017 0.00134 0.00150 0.98874 D77 1.00127 0.00001 0.00024 0.00172 0.00196 1.00323 D78 3.08673 0.00001 0.00028 0.00173 0.00201 3.08874 D79 -1.09236 0.00001 0.00010 0.00165 0.00175 -1.09061 D80 -1.01802 0.00000 0.00023 0.00142 0.00165 -1.01637 D81 1.06744 0.00000 0.00027 0.00143 0.00170 1.06914 D82 -3.11165 0.00000 0.00010 0.00135 0.00144 -3.11021 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.017892 0.001800 NO RMS Displacement 0.003522 0.001200 NO Predicted change in Energy=-7.668644D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060721 -0.369756 -0.124530 2 8 0 0.042282 -0.266698 1.307902 3 6 0 1.303824 -0.247497 1.811086 4 6 0 1.323624 -0.143885 3.287860 5 6 0 2.567734 -0.117454 3.937152 6 6 0 2.649595 -0.025190 5.317739 7 6 0 1.479153 0.044890 6.099032 8 6 0 0.230470 0.018864 5.447818 9 6 0 0.157035 -0.073408 4.065234 10 1 0 -0.811008 -0.094103 3.576939 11 1 0 -0.681270 0.076479 6.038254 12 7 0 1.555915 0.190554 7.477526 13 1 0 0.736959 -0.088771 8.001525 14 1 0 2.417423 -0.115996 7.910167 15 1 0 3.621092 -0.002364 5.806401 16 1 0 3.467563 -0.174124 3.333032 17 8 0 2.294150 -0.310441 1.105390 18 6 0 -1.543673 -0.259820 -0.466444 19 7 0 -1.764583 -0.379942 -1.904679 20 6 0 -1.339570 0.812393 -2.662593 21 6 0 -0.221066 0.524233 -3.668177 22 1 0 -0.536341 -0.219998 -4.406602 23 1 0 0.063956 1.439327 -4.202520 24 1 0 0.667577 0.132525 -3.161798 25 1 0 -2.204112 1.246013 -3.187530 26 1 0 -1.002118 1.588537 -1.961396 27 6 0 -3.116665 -0.833187 -2.240535 28 6 0 -3.233773 -1.359840 -3.671601 29 1 0 -4.246046 -1.740216 -3.851153 30 1 0 -3.040223 -0.578267 -4.414269 31 1 0 -2.519433 -2.172730 -3.839568 32 1 0 -3.373479 -1.644321 -1.549512 33 1 0 -3.869211 -0.034360 -2.081414 34 1 0 -2.066720 -1.079551 0.037875 35 1 0 -1.943336 0.682132 -0.043841 36 1 0 0.537283 0.422747 -0.584770 37 1 0 0.343742 -1.330087 -0.459278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439824 0.000000 3 C 2.371401 1.358327 0.000000 4 C 3.689422 2.361600 1.480536 0.000000 5 C 4.844554 3.648717 2.476800 1.403598 0.000000 6 C 6.089567 4.789070 3.762596 2.427487 1.386085 7 C 6.424630 5.011647 4.301478 2.821793 2.425919 8 C 5.593468 4.154018 3.801166 2.426292 2.786305 9 C 4.205873 2.766480 2.535078 1.403641 2.414500 10 H 3.786792 2.430313 2.759399 2.154693 3.397969 11 H 6.210002 4.797659 4.681294 3.410694 3.874050 12 N 7.792222 6.369021 5.688935 4.209408 3.694982 13 H 8.169946 6.731925 6.218365 4.750353 4.457766 14 H 8.412013 7.018113 6.201305 4.750042 3.975857 15 H 6.990470 5.754497 4.625187 3.411955 2.148697 16 H 4.943865 3.980235 2.646407 2.144628 1.085296 17 O 2.657375 2.261379 1.217667 2.394334 2.851486 18 C 1.525823 2.379833 3.646304 4.725424 6.026242 19 N 2.464179 3.687582 4.820744 6.046090 7.277696 20 C 3.078098 4.340367 5.303272 6.589002 7.725818 21 C 3.658191 5.045423 5.739615 7.156738 8.125897 22 H 4.311007 5.743914 6.484335 7.916439 8.903035 23 H 4.462995 5.768513 6.367582 7.758809 8.657178 24 H 3.163495 4.530849 5.027803 6.488828 7.353107 25 H 4.072689 5.248190 6.286680 7.503827 8.682779 26 H 2.845209 3.901408 4.787485 5.997087 7.102614 27 C 3.745803 4.784482 6.024898 7.124216 8.425467 28 C 4.861094 6.059946 7.203260 8.407289 9.648530 29 H 5.769127 6.868542 8.067852 9.194292 10.474667 30 H 5.227118 6.507085 7.598368 8.863105 10.070142 31 H 4.805984 6.057375 7.088985 8.347785 9.517395 32 H 3.824847 4.661554 5.926374 6.907550 8.229995 33 H 4.294936 5.180851 6.477444 7.470384 8.812735 34 H 2.134061 2.592603 3.898354 4.788769 6.132549 35 H 2.158058 2.582667 3.853442 4.738730 6.069382 36 H 1.094299 2.074264 2.603255 3.992075 4.986214 37 H 1.094479 2.084371 2.692269 4.050714 5.073975 6 7 8 9 10 6 C 0.000000 7 C 1.408994 0.000000 8 C 2.423020 1.408533 0.000000 9 C 2.789972 2.428646 1.387604 0.000000 10 H 3.874391 3.409562 2.144208 1.084421 0.000000 11 H 3.409419 2.161509 1.087752 2.148960 2.470628 12 N 2.430507 1.388293 2.430226 3.697334 4.571426 13 H 3.296198 2.046508 2.605673 3.978810 4.687557 14 H 2.604387 2.046080 3.296076 4.460345 5.403713 15 H 1.087712 2.162352 3.409597 3.877679 4.962099 16 H 2.151817 3.413576 3.871478 3.392029 4.286265 17 O 4.236932 5.072173 4.819118 3.658432 3.974590 18 C 7.148099 7.234348 6.180918 4.843889 4.112567 19 N 8.471962 8.646485 7.628794 6.279048 5.571279 20 C 8.961064 9.235817 8.299004 6.948966 6.327153 21 C 9.449298 9.925668 9.141152 7.765680 7.295346 22 H 10.234790 10.700501 9.887095 8.501427 7.989256 23 H 9.973247 10.491387 9.755740 8.405521 7.977277 24 H 8.709524 9.296736 8.621454 7.247969 6.902764 25 H 9.874919 10.062275 9.055514 7.740703 7.035247 26 H 8.302104 8.573800 7.673304 6.358142 5.791455 27 C 9.540971 9.562476 8.428528 7.145426 6.301215 28 C 10.826058 10.938474 9.852188 8.544654 7.746820 29 H 11.599990 11.617689 10.469213 9.210568 8.347798 30 H 11.286802 11.460479 10.407438 9.076305 8.310428 31 H 10.732522 10.939940 9.930790 8.605611 7.889486 32 H 9.276752 9.214211 8.044704 6.815987 5.937165 33 H 9.861155 9.773995 8.573188 7.348025 6.432195 34 H 7.157672 7.111625 5.979222 4.709251 3.882383 35 H 7.095200 7.060765 5.943373 4.676206 3.872307 36 H 6.285071 6.760407 6.053873 4.691833 4.405093 37 H 6.355599 6.796407 6.060222 4.699502 4.376318 11 12 13 14 15 11 H 0.000000 12 N 2.662614 0.000000 13 H 2.427574 1.011576 0.000000 14 H 3.625329 1.011606 1.683166 0.000000 15 H 4.309326 2.663613 3.625501 2.426430 0.000000 16 H 4.959219 4.578670 5.409095 4.696418 2.484074 17 O 5.773732 6.434292 7.073235 6.808671 4.894404 18 C 6.570231 8.539142 8.771376 9.267069 8.129555 19 N 8.029450 9.968799 10.221319 10.671928 9.413225 20 C 8.756693 10.563736 10.901719 11.258781 9.848647 21 C 9.727645 11.291400 11.724996 11.892416 10.237534 22 H 10.450068 12.073880 12.473978 12.666425 11.028918 23 H 10.357904 11.840982 12.317740 12.436841 10.719617 24 H 9.298575 10.676504 11.165731 11.212142 9.442988 25 H 9.423479 11.357606 11.645879 12.098452 10.788060 26 H 8.147617 9.878823 10.251709 10.585200 9.178437 27 C 8.677384 10.831518 10.968335 11.583491 10.528097 28 C 10.141971 12.233065 12.395330 12.946835 11.775586 29 H 10.668101 12.873601 12.963163 13.615013 12.576976 30 H 10.735390 12.772250 12.986864 13.486709 12.213389 31 H 10.296075 12.258474 12.456262 12.909647 11.638782 32 H 8.233063 10.447636 10.513693 11.196243 10.282485 33 H 8.723776 10.993449 11.085370 11.805089 10.877650 34 H 6.265815 8.371683 8.500705 9.110926 8.172358 35 H 6.241115 8.310077 8.515057 9.106013 8.102884 36 H 6.743087 8.129708 8.603835 8.717174 7.108984 37 H 6.726590 8.171571 8.560413 8.707570 7.194623 16 17 18 19 20 16 H 0.000000 17 O 2.521481 0.000000 18 C 6.289344 4.147543 0.000000 19 N 7.406169 5.053579 1.460052 0.000000 20 C 7.747855 5.353725 2.452421 1.475375 0.000000 21 C 7.944219 5.459847 3.551778 2.511952 1.531433 22 H 8.714085 6.196928 4.067081 2.791734 2.180040 23 H 8.424506 6.017421 4.407929 3.454471 2.175846 24 H 7.079320 4.588121 3.508347 2.785386 2.177169 25 H 8.757991 6.409842 3.179312 2.117220 1.100463 26 H 7.149545 4.886377 2.438153 2.111748 1.099068 27 C 8.651652 6.383213 2.439356 1.465045 2.458482 28 C 9.766203 7.380977 3.786755 2.498146 3.053637 29 H 10.656685 8.329811 4.577188 3.434642 4.046739 30 H 10.125971 7.680749 4.233957 2.822168 2.809720 31 H 9.554305 7.147819 3.998662 2.743662 3.418817 32 H 8.532325 6.399200 2.537335 2.076859 3.378044 33 H 9.119430 6.943987 2.840262 2.140121 2.730173 34 H 6.504318 4.555031 1.095388 2.086685 3.376496 35 H 6.435392 4.501358 1.107066 2.150039 2.690606 36 H 4.928688 2.545739 2.193234 2.772193 2.826968 37 H 5.047388 2.700362 2.169761 2.727086 3.504049 21 22 23 24 25 21 C 0.000000 22 H 1.094783 0.000000 23 H 1.097341 1.776335 0.000000 24 H 1.095236 1.767265 1.776286 0.000000 25 H 2.164360 2.533137 2.492329 3.080115 0.000000 26 H 2.157750 3.076813 2.486245 2.519686 1.750862 27 C 3.502177 3.424313 4.373792 4.012707 2.460209 28 C 3.553329 3.019206 4.358007 4.208038 2.843412 29 H 4.621869 4.047407 5.367408 5.303401 3.677969 30 H 3.117660 2.529395 3.708295 3.977649 2.352013 31 H 3.547601 2.840307 4.455624 3.991316 3.494622 32 H 4.373680 4.270950 5.325721 4.699658 3.522010 33 H 4.017313 4.068044 4.705384 4.666639 2.373900 34 H 4.439975 4.778521 5.372660 4.379887 3.978739 35 H 4.015838 4.671954 4.679441 4.103728 3.204488 36 H 3.176915 4.021466 3.787557 2.596590 3.868769 37 H 3.748939 4.193830 4.664740 3.089938 4.535550 26 27 28 29 30 26 H 0.000000 27 C 3.227069 0.000000 28 C 4.074066 1.529388 0.000000 29 H 5.017455 2.166170 1.096185 0.000000 30 H 3.855580 2.189965 1.095387 1.766702 0.000000 31 H 4.469553 2.169785 1.095119 1.779999 1.773081 32 H 4.030431 1.096086 2.145626 2.463356 3.074795 33 H 3.296729 1.108949 2.165496 2.486750 2.534811 34 H 3.499879 2.520760 3.898818 4.506715 4.584820 35 H 2.320447 2.915194 4.358385 5.066149 4.678932 36 H 2.371481 4.203602 5.189124 6.182872 5.335320 37 H 3.547685 3.923545 4.808172 5.721816 5.259126 31 32 33 34 35 31 H 0.000000 32 H 2.500594 0.000000 33 H 3.079875 1.766534 0.000000 34 H 4.053955 2.132224 2.971999 0.000000 35 H 4.784314 3.118451 2.893796 1.767888 0.000000 36 H 5.164661 4.527423 4.676117 3.070084 2.552127 37 H 4.509343 3.886527 4.696723 2.473916 3.074466 36 37 36 H 0.000000 37 H 1.767946 0.000000 Stoichiometry C13H20N2O2 Framework group C1[X(C13H20N2O2)] Deg. of freedom 105 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 -1.321480 0.428536 -0.228575 2 8 0 0.039343 -0.022577 -0.095341 3 6 0 0.997181 0.923780 -0.274247 4 6 0 2.366164 0.380157 -0.124752 5 6 0 3.451735 1.254684 -0.288535 6 6 0 4.756224 0.802955 -0.164109 7 6 0 5.018043 -0.549594 0.131402 8 6 0 3.928927 -1.427433 0.296299 9 6 0 2.625905 -0.967304 0.170359 10 1 0 1.796770 -1.654433 0.298255 11 1 0 4.116283 -2.473389 0.528845 12 7 0 6.320519 -0.996020 0.309211 13 1 0 6.471131 -1.989412 0.191847 14 1 0 7.045024 -0.439089 -0.124687 15 1 0 5.587127 1.493425 -0.290483 16 1 0 3.247164 2.295401 -0.518592 17 8 0 0.734493 2.085073 -0.529412 18 6 0 -2.213260 -0.759234 0.120809 19 7 0 -3.626254 -0.415338 -0.009322 20 6 0 -4.113693 0.469119 1.066257 21 6 0 -4.609851 1.825549 0.557128 22 1 0 -5.438864 1.703425 -0.147410 23 1 0 -4.956573 2.448571 1.391264 24 1 0 -3.809969 2.363591 0.037281 25 1 0 -4.919687 -0.032722 1.622627 26 1 0 -3.309066 0.631325 1.797157 27 6 0 -4.481296 -1.583066 -0.236640 28 6 0 -5.861540 -1.217361 -0.784557 29 1 0 -6.437067 -2.126797 -0.992686 30 1 0 -6.440400 -0.618062 -0.073479 31 1 0 -5.764945 -0.644132 -1.712654 32 1 0 -3.975769 -2.224335 -0.967818 33 1 0 -4.601504 -2.189757 0.683818 34 1 0 -1.984048 -1.569418 -0.579861 35 1 0 -1.947795 -1.125885 1.131101 36 1 0 -1.481758 1.284558 0.434016 37 1 0 -1.504961 0.761943 -1.254762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3520214 0.1450932 0.1347770 Standard basis: 6-31G(d) (6D, 7F) There are 295 symmetry adapted cartesian basis functions of A symmetry. There are 295 symmetry adapted basis functions of A symmetry. 295 basis functions, 556 primitive gaussians, 295 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1155.8373191109 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 295 RedAO= T EigKep= 4.10D-04 NBF= 295 NBsUse= 295 1.00D-06 EigRej= -1.00D+00 NBFU= 295 Initial guess from the checkpoint file: "/scratch/webmo-13362/379051/Gau-18341.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000227 -0.000015 0.000060 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=966372062. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -767.386812186 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0096 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 0.000017435 -0.000061064 -0.000029960 2 8 0.000040500 0.000037672 0.000080649 3 6 -0.000097173 -0.000063519 -0.000018140 4 6 0.000042184 0.000010652 0.000085621 5 6 -0.000057505 -0.000014208 -0.000085834 6 6 -0.000051918 0.000007441 0.000033506 7 6 -0.000020749 -0.000018451 -0.000067066 8 6 0.000048819 0.000004465 0.000056205 9 6 0.000036569 0.000011130 -0.000100301 10 1 0.000015525 -0.000002008 0.000017468 11 1 0.000008003 -0.000001441 -0.000008494 12 7 0.000011143 0.000010316 0.000025660 13 1 0.000004282 -0.000003011 -0.000005035 14 1 -0.000005834 -0.000000565 -0.000004241 15 1 -0.000004434 -0.000001709 -0.000007118 16 1 -0.000005037 0.000005603 0.000019664 17 8 0.000062599 0.000035789 0.000010747 18 6 0.000003220 0.000033143 0.000052155 19 7 0.000049723 -0.000054898 -0.000033039 20 6 0.000017452 0.000029049 -0.000032384 21 6 -0.000008150 0.000004994 -0.000003219 22 1 0.000007994 0.000012568 0.000011381 23 1 0.000016275 -0.000015412 -0.000000093 24 1 -0.000007500 0.000005981 -0.000017089 25 1 0.000012420 -0.000005906 0.000020186 26 1 -0.000038286 -0.000011256 0.000005263 27 6 -0.000049274 0.000035915 -0.000011503 28 6 0.000009128 0.000007147 0.000001391 29 1 0.000010913 -0.000003648 -0.000004391 30 1 -0.000014867 -0.000027476 0.000003527 31 1 -0.000020860 0.000010656 0.000002453 32 1 0.000018238 0.000000617 -0.000000983 33 1 0.000006027 -0.000017818 0.000012817 34 1 -0.000013623 0.000012518 -0.000037737 35 1 -0.000011114 -0.000010538 0.000006614 36 1 -0.000040327 -0.000003485 0.000016886 37 1 0.000008201 0.000040757 0.000004436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100301 RMS 0.000031559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094551 RMS 0.000020618 Search for a local minimum. Step number 12 out of a maximum of 193 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 6 7 8 9 10 11 12 DE= -6.72D-07 DEPred=-7.67D-07 R= 8.76D-01 Trust test= 8.76D-01 RLast= 1.69D-02 DXMaxT set to 2.06D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00141 0.00262 0.00276 0.00349 0.00605 Eigenvalues --- 0.00879 0.01366 0.01979 0.02031 0.02049 Eigenvalues --- 0.02461 0.02577 0.02736 0.02816 0.02826 Eigenvalues --- 0.02828 0.02835 0.02837 0.02839 0.02842 Eigenvalues --- 0.04035 0.04071 0.04457 0.04793 0.05371 Eigenvalues --- 0.05409 0.05431 0.05460 0.05484 0.05527 Eigenvalues --- 0.05587 0.05622 0.05718 0.06691 0.09158 Eigenvalues --- 0.09526 0.09850 0.11110 0.12748 0.13007 Eigenvalues --- 0.13123 0.13441 0.15736 0.15805 0.15870 Eigenvalues --- 0.15991 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16010 0.16022 0.16032 0.16168 0.18207 Eigenvalues --- 0.19830 0.21434 0.21838 0.22025 0.22902 Eigenvalues --- 0.23517 0.23670 0.24394 0.24967 0.25058 Eigenvalues --- 0.25978 0.27939 0.28207 0.28767 0.29720 Eigenvalues --- 0.30309 0.31762 0.31821 0.31837 0.31890 Eigenvalues --- 0.31921 0.31996 0.32047 0.32070 0.32083 Eigenvalues --- 0.32150 0.32294 0.32434 0.32673 0.33181 Eigenvalues --- 0.33234 0.33264 0.33307 0.33941 0.36365 Eigenvalues --- 0.36963 0.38807 0.40171 0.44395 0.44420 Eigenvalues --- 0.47518 0.49574 0.50256 0.50400 0.51322 Eigenvalues --- 0.56167 0.56428 0.57222 0.59145 1.00153 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.50575969D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08552 -0.04675 -0.04453 0.01535 -0.00959 Iteration 1 RMS(Cart)= 0.00202335 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72087 0.00004 0.00006 0.00014 0.00020 2.72108 R2 2.88339 0.00001 -0.00001 0.00005 0.00004 2.88343 R3 2.06793 -0.00003 0.00001 -0.00005 -0.00004 2.06789 R4 2.06827 -0.00003 0.00001 -0.00007 -0.00005 2.06821 R5 2.56687 -0.00003 0.00001 -0.00003 -0.00002 2.56684 R6 2.79781 -0.00004 0.00013 0.00006 0.00019 2.79800 R7 2.30106 0.00004 -0.00004 -0.00001 -0.00005 2.30101 R8 2.65242 -0.00009 0.00001 -0.00015 -0.00014 2.65228 R9 2.65250 -0.00008 -0.00001 -0.00013 -0.00015 2.65235 R10 2.61932 0.00000 -0.00001 -0.00001 -0.00002 2.61930 R11 2.05091 -0.00002 0.00001 -0.00002 -0.00001 2.05090 R12 2.66261 -0.00005 0.00001 -0.00009 -0.00008 2.66253 R13 2.05548 -0.00001 0.00001 0.00001 0.00001 2.05549 R14 2.66174 -0.00006 0.00001 -0.00010 -0.00009 2.66165 R15 2.62349 0.00002 0.00000 0.00005 0.00005 2.62355 R16 2.62219 0.00002 -0.00002 0.00002 0.00000 2.62219 R17 2.05555 -0.00001 0.00001 0.00000 0.00001 2.05556 R18 2.04926 -0.00002 0.00001 -0.00002 -0.00001 2.04925 R19 1.91160 -0.00001 0.00001 0.00001 0.00001 1.91161 R20 1.91166 -0.00001 0.00001 0.00000 0.00001 1.91167 R21 2.75910 0.00005 -0.00003 0.00008 0.00005 2.75915 R22 2.06998 -0.00002 0.00002 -0.00001 0.00001 2.07000 R23 2.09205 0.00000 0.00001 0.00004 0.00005 2.09210 R24 2.78806 0.00002 0.00004 0.00014 0.00018 2.78823 R25 2.76853 0.00004 0.00003 0.00015 0.00018 2.76871 R26 2.89399 0.00001 -0.00001 0.00003 0.00003 2.89402 R27 2.07957 -0.00002 -0.00001 -0.00009 -0.00010 2.07947 R28 2.07694 -0.00002 0.00001 -0.00002 -0.00001 2.07693 R29 2.06884 -0.00002 0.00001 -0.00001 0.00000 2.06884 R30 2.07367 -0.00001 0.00001 0.00000 0.00001 2.07368 R31 2.06970 -0.00002 0.00001 -0.00001 0.00000 2.06970 R32 2.89012 0.00000 -0.00001 -0.00003 -0.00004 2.89009 R33 2.07130 -0.00001 0.00001 0.00001 0.00001 2.07132 R34 2.09561 -0.00001 0.00000 -0.00003 -0.00003 2.09558 R35 2.07149 -0.00001 0.00001 0.00000 0.00001 2.07150 R36 2.06998 -0.00002 0.00001 -0.00005 -0.00004 2.06994 R37 2.06947 -0.00002 0.00001 -0.00003 -0.00002 2.06945 A1 1.86221 0.00005 -0.00008 0.00010 0.00002 1.86223 A2 1.90444 -0.00001 0.00000 -0.00015 -0.00015 1.90429 A3 1.91840 -0.00002 -0.00005 -0.00007 -0.00011 1.91829 A4 1.96567 -0.00004 0.00010 -0.00004 0.00006 1.96573 A5 1.93248 0.00001 0.00001 0.00012 0.00013 1.93261 A6 1.88059 0.00001 0.00001 0.00004 0.00005 1.88064 A7 2.02194 -0.00001 -0.00002 -0.00009 -0.00012 2.02182 A8 1.96374 -0.00002 -0.00001 0.00002 0.00001 1.96375 A9 2.14115 0.00006 0.00000 0.00009 0.00009 2.14124 A10 2.17830 -0.00004 0.00001 -0.00011 -0.00010 2.17820 A11 2.06529 0.00000 -0.00003 -0.00001 -0.00004 2.06525 A12 2.14697 -0.00002 0.00001 -0.00008 -0.00007 2.14690 A13 2.07092 0.00002 0.00002 0.00009 0.00011 2.07103 A14 2.11106 -0.00001 -0.00001 -0.00007 -0.00007 2.11098 A15 2.06737 0.00002 -0.00003 0.00010 0.00008 2.06745 A16 2.10475 -0.00001 0.00003 -0.00004 0.00000 2.10475 A17 2.10198 0.00001 -0.00001 0.00003 0.00002 2.10200 A18 2.09627 -0.00001 0.00003 -0.00002 0.00001 2.09628 A19 2.08493 0.00000 -0.00002 -0.00002 -0.00003 2.08490 A20 2.07047 -0.00001 0.00001 -0.00001 0.00000 2.07046 A21 2.10584 0.00000 0.00001 -0.00002 -0.00001 2.10583 A22 2.10601 0.00001 -0.00001 0.00002 0.00001 2.10602 A23 2.10459 -0.00001 0.00001 -0.00001 0.00000 2.10460 A24 2.08418 0.00001 -0.00003 -0.00001 -0.00004 2.08414 A25 2.09440 0.00000 0.00003 0.00001 0.00004 2.09444 A26 2.10735 -0.00001 -0.00002 -0.00004 -0.00006 2.10729 A27 2.08471 0.00001 0.00000 0.00007 0.00007 2.08478 A28 2.09112 -0.00001 0.00002 -0.00003 -0.00001 2.09111 A29 2.02707 0.00000 -0.00001 -0.00009 -0.00010 2.02697 A30 2.02634 0.00000 0.00000 -0.00008 -0.00008 2.02626 A31 1.96519 0.00000 -0.00002 -0.00008 -0.00010 1.96508 A32 1.94106 0.00001 0.00002 0.00025 0.00027 1.94133 A33 1.88283 0.00003 -0.00008 -0.00005 -0.00012 1.88271 A34 1.90353 -0.00001 -0.00002 0.00009 0.00007 1.90360 A35 1.89622 -0.00004 0.00003 -0.00044 -0.00041 1.89581 A36 1.97296 0.00001 0.00001 0.00014 0.00015 1.97310 A37 1.86356 0.00000 0.00003 -0.00001 0.00001 1.86358 A38 1.97791 0.00002 -0.00005 -0.00003 -0.00009 1.97782 A39 1.97242 -0.00006 -0.00004 -0.00059 -0.00063 1.97179 A40 1.98026 0.00003 -0.00002 -0.00006 -0.00008 1.98018 A41 1.97757 0.00000 -0.00004 -0.00005 -0.00009 1.97748 A42 1.91471 0.00000 0.00001 -0.00006 -0.00005 1.91466 A43 1.90860 -0.00002 0.00004 0.00003 0.00007 1.90867 A44 1.91209 0.00001 0.00000 0.00000 0.00000 1.91209 A45 1.90451 0.00002 -0.00003 0.00020 0.00017 1.90468 A46 1.84137 -0.00001 0.00002 -0.00012 -0.00010 1.84127 A47 1.93958 0.00000 -0.00001 -0.00002 -0.00003 1.93955 A48 1.93107 0.00003 -0.00002 0.00015 0.00013 1.93120 A49 1.93510 0.00001 0.00001 0.00004 0.00005 1.93516 A50 1.88942 -0.00001 0.00001 -0.00004 -0.00003 1.88939 A51 1.87799 -0.00001 0.00000 -0.00004 -0.00004 1.87795 A52 1.88877 -0.00002 0.00001 -0.00010 -0.00009 1.88868 A53 1.97329 0.00006 -0.00005 0.00017 0.00013 1.97341 A54 1.87617 -0.00003 0.00000 -0.00024 -0.00024 1.87593 A55 1.95038 -0.00002 -0.00001 0.00006 0.00005 1.95043 A56 1.89351 -0.00002 0.00002 -0.00017 -0.00015 1.89336 A57 1.90748 -0.00001 0.00002 0.00020 0.00023 1.90770 A58 1.85836 0.00001 0.00001 -0.00005 -0.00003 1.85833 A59 1.92140 0.00000 0.00003 0.00004 0.00007 1.92147 A60 1.95538 0.00003 -0.00003 0.00013 0.00009 1.95547 A61 1.92749 0.00000 0.00000 -0.00002 -0.00002 1.92747 A62 1.87518 -0.00001 0.00000 -0.00008 -0.00008 1.87510 A63 1.89617 -0.00001 0.00001 -0.00009 -0.00008 1.89610 A64 1.88639 -0.00001 0.00000 0.00001 0.00001 1.88640 D1 -3.06352 0.00000 -0.00009 -0.00113 -0.00123 -3.06474 D2 -0.93526 -0.00002 -0.00002 -0.00121 -0.00123 -0.93650 D3 1.12342 -0.00003 -0.00004 -0.00129 -0.00133 1.12209 D4 -3.12154 0.00001 -0.00010 0.00174 0.00164 -3.11990 D5 -1.04375 -0.00001 -0.00009 0.00132 0.00123 -1.04252 D6 0.97412 -0.00001 -0.00011 0.00133 0.00122 0.97533 D7 1.07253 0.00001 -0.00010 0.00189 0.00179 1.07432 D8 -3.13286 -0.00001 -0.00009 0.00147 0.00137 -3.13149 D9 -1.11500 0.00000 -0.00011 0.00147 0.00136 -1.11364 D10 -1.03438 0.00002 -0.00019 0.00178 0.00159 -1.03279 D11 1.04342 0.00000 -0.00019 0.00136 0.00117 1.04459 D12 3.06128 0.00001 -0.00021 0.00137 0.00116 3.06244 D13 -3.13880 -0.00001 -0.00019 0.00007 -0.00012 -3.13891 D14 0.00221 0.00001 0.00011 0.00015 0.00026 0.00247 D15 3.13895 -0.00001 0.00001 -0.00086 -0.00085 3.13811 D16 -0.00071 -0.00001 0.00000 -0.00094 -0.00094 -0.00165 D17 -0.00204 -0.00003 -0.00029 -0.00094 -0.00123 -0.00327 D18 3.14149 -0.00003 -0.00031 -0.00102 -0.00132 3.14016 D19 -3.13856 0.00000 -0.00001 -0.00003 -0.00004 -3.13860 D20 -0.00024 0.00000 -0.00002 -0.00003 -0.00005 -0.00029 D21 0.00119 0.00000 0.00000 0.00005 0.00005 0.00123 D22 3.13950 0.00000 0.00000 0.00005 0.00004 3.13955 D23 3.13826 0.00000 0.00002 0.00008 0.00009 3.13835 D24 -0.00058 0.00000 0.00002 0.00009 0.00011 -0.00046 D25 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D26 -3.14023 0.00000 0.00001 0.00001 0.00002 -3.14021 D27 -0.00062 0.00000 -0.00002 -0.00006 -0.00007 -0.00069 D28 -3.13796 0.00000 -0.00002 -0.00007 -0.00010 -3.13805 D29 -3.13886 0.00000 -0.00001 -0.00006 -0.00007 -3.13893 D30 0.00698 0.00000 -0.00002 -0.00007 -0.00009 0.00689 D31 0.00022 0.00000 0.00003 0.00002 0.00005 0.00027 D32 -3.09692 0.00000 0.00001 0.00007 0.00009 -3.09683 D33 3.13759 0.00000 0.00003 0.00004 0.00007 3.13766 D34 0.04046 0.00000 0.00002 0.00009 0.00011 0.04057 D35 -0.00043 0.00000 -0.00002 0.00002 0.00000 -0.00043 D36 -3.13711 0.00000 -0.00003 0.00001 -0.00002 -3.13713 D37 3.09670 0.00000 -0.00001 -0.00003 -0.00004 3.09666 D38 -0.03998 0.00000 -0.00001 -0.00004 -0.00006 -0.04004 D39 -2.77655 0.00000 0.00002 0.00013 0.00015 -2.77640 D40 -0.40612 0.00000 -0.00003 -0.00021 -0.00024 -0.40636 D41 0.41040 0.00000 0.00001 0.00018 0.00019 0.41059 D42 2.78084 0.00000 -0.00004 -0.00016 -0.00020 2.78064 D43 0.00103 0.00000 0.00001 -0.00003 -0.00003 0.00101 D44 3.13986 0.00000 0.00000 -0.00005 -0.00004 3.13981 D45 3.13769 0.00000 0.00001 -0.00002 -0.00001 3.13768 D46 -0.00668 0.00000 0.00001 -0.00003 -0.00003 -0.00670 D47 -1.27454 0.00001 0.00036 0.00102 0.00138 -1.27315 D48 2.72478 0.00000 0.00047 0.00170 0.00217 2.72694 D49 2.93888 -0.00001 0.00042 0.00121 0.00163 2.94051 D50 0.65500 -0.00001 0.00053 0.00188 0.00241 0.65742 D51 0.87367 0.00002 0.00036 0.00143 0.00179 0.87546 D52 -1.41020 0.00001 0.00047 0.00211 0.00257 -1.40763 D53 2.05843 0.00002 -0.00048 -0.00066 -0.00114 2.05729 D54 -2.08186 0.00003 -0.00050 -0.00074 -0.00124 -2.08310 D55 -0.07020 0.00000 -0.00044 -0.00091 -0.00135 -0.07155 D56 -1.94479 -0.00002 -0.00060 -0.00160 -0.00219 -1.94699 D57 0.19811 -0.00002 -0.00062 -0.00168 -0.00230 0.19581 D58 2.20976 -0.00004 -0.00056 -0.00184 -0.00241 2.20736 D59 -2.83949 0.00001 -0.00001 0.00007 0.00006 -2.83943 D60 -0.75015 0.00001 -0.00001 -0.00020 -0.00021 -0.75036 D61 1.28285 -0.00001 0.00000 -0.00037 -0.00037 1.28248 D62 1.16100 0.00001 0.00012 0.00073 0.00085 1.16185 D63 -3.03284 0.00000 0.00011 0.00046 0.00057 -3.03227 D64 -0.99984 -0.00001 0.00013 0.00029 0.00041 -0.99943 D65 1.04701 0.00000 -0.00018 0.00053 0.00034 1.04735 D66 -3.13663 0.00001 -0.00019 0.00057 0.00037 -3.13625 D67 -1.04083 0.00001 -0.00019 0.00057 0.00038 -1.04046 D68 -1.09734 0.00000 -0.00017 0.00065 0.00048 -1.09687 D69 1.00221 0.00000 -0.00018 0.00069 0.00051 1.00271 D70 3.09800 0.00000 -0.00018 0.00069 0.00051 3.09851 D71 -3.10527 -0.00001 -0.00018 0.00068 0.00050 -3.10477 D72 -1.00572 0.00000 -0.00019 0.00072 0.00053 -1.00519 D73 1.09007 0.00000 -0.00019 0.00072 0.00053 1.09061 D74 3.08258 -0.00001 0.00012 -0.00010 0.00003 3.08260 D75 -1.11509 -0.00001 0.00012 -0.00009 0.00003 -1.11506 D76 0.98874 0.00000 0.00009 0.00000 0.00009 0.98883 D77 1.00323 0.00000 0.00014 0.00021 0.00035 1.00358 D78 3.08874 0.00000 0.00013 0.00023 0.00036 3.08909 D79 -1.09061 0.00001 0.00010 0.00031 0.00042 -1.09020 D80 -1.01637 0.00000 0.00010 0.00025 0.00035 -1.01602 D81 1.06914 0.00000 0.00009 0.00026 0.00036 1.06950 D82 -3.11021 0.00001 0.00007 0.00035 0.00042 -3.10979 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.008964 0.001800 NO RMS Displacement 0.002023 0.001200 NO Predicted change in Energy=-2.866186D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060008 -0.366608 -0.125052 2 8 0 0.042632 -0.264820 1.307606 3 6 0 1.304102 -0.245354 1.810928 4 6 0 1.323712 -0.142946 3.287889 5 6 0 2.567692 -0.117429 3.937310 6 6 0 2.649326 -0.026268 5.317971 7 6 0 1.478817 0.043670 6.099096 8 6 0 0.230276 0.018585 5.447675 9 6 0 0.157039 -0.072645 4.065013 10 1 0 -0.810933 -0.092663 3.576556 11 1 0 -0.681522 0.076089 6.038040 12 7 0 1.555415 0.188343 7.477733 13 1 0 0.736276 -0.091218 8.001332 14 1 0 2.416696 -0.119034 7.910249 15 1 0 3.620739 -0.004226 5.806852 16 1 0 3.467615 -0.173924 3.333318 17 8 0 2.294579 -0.306791 1.105359 18 6 0 -1.543129 -0.259009 -0.467081 19 7 0 -1.764213 -0.380242 -1.905224 20 6 0 -1.339292 0.811670 -2.664040 21 6 0 -0.219763 0.523062 -3.668376 22 1 0 -0.534141 -0.221885 -4.406463 23 1 0 0.065553 1.437750 -4.203263 24 1 0 0.668566 0.132034 -3.160919 25 1 0 -2.203642 1.244091 -3.190171 26 1 0 -1.003099 1.588859 -1.963401 27 6 0 -3.116936 -0.832880 -2.239732 28 6 0 -3.235532 -1.361093 -3.670078 29 1 0 -4.248233 -1.740872 -3.848510 30 1 0 -3.041911 -0.580625 -4.413854 31 1 0 -2.522025 -2.174794 -3.837588 32 1 0 -3.373577 -1.643212 -1.547691 33 1 0 -3.868864 -0.033491 -2.080635 34 1 0 -2.064833 -1.079502 0.037404 35 1 0 -1.944345 0.682400 -0.044677 36 1 0 0.536647 0.427490 -0.584243 37 1 0 0.346346 -1.325827 -0.460610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439932 0.000000 3 C 2.371396 1.358315 0.000000 4 C 3.689563 2.361682 1.480636 0.000000 5 C 4.844552 3.648698 2.476797 1.403526 0.000000 6 C 6.089567 4.789028 3.762576 2.427365 1.386074 7 C 6.424667 5.011605 4.301447 2.821661 2.425886 8 C 5.593562 4.153999 3.801144 2.426185 2.786255 9 C 4.205968 2.766462 2.535050 1.403564 2.414449 10 H 3.786930 2.430298 2.759371 2.154662 3.397920 11 H 6.210150 4.797669 4.681292 3.410612 3.874004 12 N 7.792298 6.369014 5.688930 4.209303 3.694969 13 H 8.169947 6.731810 6.218303 4.750191 4.457696 14 H 8.411981 7.018001 6.201253 4.749885 3.975808 15 H 6.990473 5.754475 4.625187 3.411855 2.148700 16 H 4.943842 3.980236 2.646424 2.144607 1.085292 17 O 2.657361 2.261400 1.217640 2.394340 2.851385 18 C 1.525846 2.379954 3.646400 4.725679 6.026404 19 N 2.464450 3.687857 4.821052 6.046488 7.278027 20 C 3.077558 4.340796 5.303788 6.590018 7.726938 21 C 3.656799 5.044800 5.738938 7.156501 8.125675 22 H 4.310015 5.743265 6.483491 7.915864 8.902294 23 H 4.461309 5.767923 6.366894 7.758796 8.657263 24 H 3.161637 4.529569 5.026489 6.487831 7.352126 25 H 4.072404 5.249053 6.287584 7.505422 8.684489 26 H 2.844784 3.902456 4.788849 5.999103 7.104953 27 C 3.746209 4.784262 6.024833 7.123900 8.425123 28 C 4.862115 6.060157 7.203789 8.407371 9.648651 29 H 5.770093 6.868463 8.068101 9.193918 10.474321 30 H 5.227941 6.507629 7.599221 8.863807 10.070955 31 H 4.807700 6.057927 7.089973 8.348085 9.517720 32 H 3.825356 4.660811 5.925792 6.906385 8.228725 33 H 4.294491 5.180105 6.476784 7.469664 8.812035 34 H 2.133994 2.592012 3.897552 4.788008 6.131487 35 H 2.158148 2.583403 3.854401 4.739977 6.070784 36 H 1.094279 2.074231 2.603565 3.992276 4.986634 37 H 1.094451 2.084362 2.691580 4.050394 5.073095 6 7 8 9 10 6 C 0.000000 7 C 1.408950 0.000000 8 C 2.422940 1.408487 0.000000 9 C 2.789902 2.428606 1.387603 0.000000 10 H 3.874316 3.409509 2.144196 1.084417 0.000000 11 H 3.409329 2.161446 1.087756 2.148986 2.470653 12 N 2.430488 1.388321 2.430215 3.697327 4.571405 13 H 3.296120 2.046476 2.605620 3.978753 4.687483 14 H 2.604348 2.046060 3.296004 4.460275 5.403626 15 H 1.087720 2.162297 3.409512 3.877616 4.962032 16 H 2.151801 3.413531 3.871425 3.391983 4.286226 17 O 4.236820 5.072051 4.819017 3.658340 3.974528 18 C 7.148263 7.234532 6.181129 4.844086 4.112758 19 N 8.472259 8.646739 7.629035 6.279296 5.571478 20 C 8.962350 9.237106 8.300147 6.949904 6.327877 21 C 9.449226 9.925649 9.141084 7.765446 7.295043 22 H 10.234127 10.699968 9.886668 8.500936 7.988862 23 H 9.973621 10.491872 9.756114 8.405596 7.977216 24 H 8.708619 9.295816 8.620491 7.246905 6.901665 25 H 9.876922 10.064393 9.057495 7.742370 7.036701 26 H 8.304651 8.576210 7.675352 6.359897 5.792717 27 C 9.540402 9.561660 8.427636 7.144695 6.300379 28 C 10.825818 10.937789 9.851333 8.544078 7.746051 29 H 11.599163 11.616307 10.467655 9.209411 8.346451 30 H 11.287423 11.460753 10.407499 9.076481 8.310357 31 H 10.732348 10.939197 9.929863 8.605086 7.888767 32 H 9.275084 9.212202 8.042666 6.814277 5.935424 33 H 9.860336 9.773007 8.572113 7.347000 6.431039 34 H 7.156604 7.110772 5.978658 4.708726 3.882230 35 H 7.096620 7.062009 5.944372 4.677120 3.872812 36 H 6.285335 6.760327 6.053520 4.691461 4.404404 37 H 6.354885 6.796158 6.060425 4.699740 4.377065 11 12 13 14 15 11 H 0.000000 12 N 2.662556 0.000000 13 H 2.427480 1.011583 0.000000 14 H 3.625217 1.011611 1.683117 0.000000 15 H 4.309217 2.663548 3.625388 2.426351 0.000000 16 H 4.959170 4.578637 5.409012 4.696355 2.484073 17 O 5.773657 6.434180 7.073135 6.808576 4.894312 18 C 6.570483 8.539388 8.771423 9.267117 8.129740 19 N 8.029689 9.969107 10.221343 10.672008 9.413566 20 C 8.757850 10.565198 10.902906 11.260073 9.850056 21 C 9.727668 11.291547 11.724907 11.892341 10.237551 22 H 10.449792 12.073469 12.473349 12.665679 11.028247 23 H 10.358403 11.841721 12.318269 12.437388 10.720123 24 H 9.297672 10.675700 11.164689 11.211144 9.442183 25 H 9.425548 11.359986 11.648001 12.100619 10.790187 26 H 8.149536 9.881419 10.253975 10.587770 9.181211 27 C 8.676345 10.830645 10.967073 11.582434 10.527604 28 C 10.140809 12.232236 12.393937 12.945825 11.775473 29 H 10.666145 12.871984 12.960921 13.613231 12.576275 30 H 10.735213 12.772492 12.986573 13.486771 12.214172 31 H 10.294753 12.257504 12.454632 12.908478 11.638735 32 H 8.230824 10.445469 10.511109 11.193883 10.280858 33 H 8.722616 10.992471 11.084075 11.803955 10.876924 34 H 6.265506 8.370909 8.499827 9.109791 8.171198 35 H 6.241937 8.311381 8.516013 9.107240 8.104444 36 H 6.742555 8.129608 8.603546 8.717205 7.109437 37 H 6.727134 8.171404 8.560419 8.707122 7.193703 16 17 18 19 20 16 H 0.000000 17 O 2.521402 0.000000 18 C 6.289500 4.147631 0.000000 19 N 7.406545 5.053988 1.460080 0.000000 20 C 7.748938 5.353908 2.452454 1.475470 0.000000 21 C 7.943945 5.458857 3.551228 2.511969 1.531447 22 H 8.713241 6.195890 4.066715 2.791837 2.180033 23 H 8.424462 6.016098 4.407483 3.454580 2.175953 24 H 7.078375 4.586678 3.507317 2.785248 2.177220 25 H 8.759556 6.410211 3.179750 2.117225 1.100410 26 H 7.151917 4.887275 2.438282 2.111880 1.099064 27 C 8.651555 6.383642 2.438953 1.465140 2.458577 28 C 9.766734 7.382308 3.786557 2.498311 3.054298 29 H 10.656842 8.331014 4.576852 3.434826 4.047268 30 H 10.127093 7.682111 4.234006 2.822391 2.810560 31 H 9.555164 7.149953 3.998599 2.743852 3.419801 32 H 8.531410 6.399428 2.536588 2.076770 3.378016 33 H 9.118910 6.943578 2.839624 2.140224 2.730090 34 H 6.503160 4.554347 1.095395 2.086419 3.376498 35 H 6.436882 4.502172 1.107091 2.150184 2.691443 36 H 4.929457 2.546418 2.193279 2.773334 2.827065 37 H 5.046096 2.699315 2.169852 2.726812 3.502195 21 22 23 24 25 21 C 0.000000 22 H 1.094784 0.000000 23 H 1.097344 1.776320 0.000000 24 H 1.095237 1.767242 1.776232 0.000000 25 H 2.164333 2.532920 2.492610 3.080114 0.000000 26 H 2.157887 3.076892 2.486329 2.520089 1.750752 27 C 3.503315 3.426203 4.374866 4.013685 2.459929 28 C 3.555968 3.022842 4.360616 4.210778 2.842902 29 H 4.624545 4.051310 5.370125 5.306173 3.677468 30 H 3.120638 2.533310 3.711404 3.980624 2.351528 31 H 3.550699 2.844144 4.458672 3.994897 3.494179 32 H 4.374538 4.272604 5.326537 4.700310 3.521790 33 H 4.018284 4.070055 4.706351 4.667192 2.374079 34 H 4.439065 4.777707 5.371998 4.378191 3.979397 35 H 4.016313 4.672429 4.680180 4.103800 3.205756 36 H 3.176975 4.022145 3.786801 2.596913 3.868706 37 H 3.745482 4.190908 4.660864 3.085588 4.534029 26 27 28 29 30 26 H 0.000000 27 C 3.226373 0.000000 28 C 4.074152 1.529367 0.000000 29 H 5.017134 2.166207 1.096190 0.000000 30 H 3.855922 2.189994 1.095364 1.766635 0.000000 31 H 4.470435 2.169746 1.095108 1.779945 1.773060 32 H 4.029672 1.096094 2.145501 2.463398 3.074733 33 H 3.295204 1.108932 2.165633 2.486856 2.535176 34 H 3.500093 2.520534 3.898109 4.506105 4.584459 35 H 2.321447 2.913642 4.357357 5.064513 4.678632 36 H 2.371007 4.204503 5.191411 6.184846 5.337443 37 H 3.546093 3.924614 4.809552 5.723661 5.259635 31 32 33 34 35 31 H 0.000000 32 H 2.500270 0.000000 33 H 3.079941 1.766505 0.000000 34 H 4.052685 2.131456 2.972332 0.000000 35 H 4.783665 3.116123 2.891608 1.767923 0.000000 36 H 5.168328 4.528343 4.675492 3.070044 2.551751 37 H 4.511350 3.888484 4.697086 2.474364 3.074613 36 37 36 H 0.000000 37 H 1.767942 0.000000 Stoichiometry C13H20N2O2 Framework group C1[X(C13H20N2O2)] Deg. of freedom 105 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 -1.321548 0.429640 -0.226198 2 8 0 0.039300 -0.021993 -0.093810 3 6 0 0.997233 0.924202 -0.272971 4 6 0 2.366275 0.380251 -0.124232 5 6 0 3.451868 1.254379 -0.289373 6 6 0 4.756303 0.802333 -0.165660 7 6 0 5.017954 -0.550050 0.130548 8 6 0 3.928749 -1.427444 0.296824 9 6 0 2.625765 -0.967034 0.171538 10 1 0 1.796544 -1.653860 0.300463 11 1 0 4.116027 -2.473298 0.529911 12 7 0 6.320463 -0.996712 0.307741 13 1 0 6.470657 -1.990221 0.190771 14 1 0 7.044742 -0.440326 -0.127243 15 1 0 5.587336 1.492449 -0.293167 16 1 0 3.247444 2.295015 -0.519908 17 8 0 0.734758 2.085678 -0.527389 18 6 0 -2.213570 -0.758444 0.121592 19 7 0 -3.626591 -0.415044 -0.009870 20 6 0 -4.114977 0.470253 1.064719 21 6 0 -4.609611 1.826723 0.554173 22 1 0 -5.437954 1.704709 -0.151173 23 1 0 -4.956782 2.450653 1.387448 24 1 0 -3.808827 2.363878 0.034795 25 1 0 -4.922048 -0.030832 1.620104 26 1 0 -3.311355 0.632179 1.796781 27 6 0 -4.480585 -1.583933 -0.235763 28 6 0 -5.860792 -1.220487 -0.785218 29 1 0 -6.435407 -2.130784 -0.992120 30 1 0 -6.440727 -0.620459 -0.075666 31 1 0 -5.764105 -0.648889 -1.714298 32 1 0 -3.973981 -2.225739 -0.965734 33 1 0 -4.600580 -2.189405 0.685506 34 1 0 -1.983657 -1.568029 -0.579551 35 1 0 -1.948952 -1.125897 1.131842 36 1 0 -1.481381 1.284702 0.437706 37 1 0 -1.504954 0.764638 -1.251849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3515251 0.1451021 0.1347698 Standard basis: 6-31G(d) (6D, 7F) There are 295 symmetry adapted cartesian basis functions of A symmetry. There are 295 symmetry adapted basis functions of A symmetry. 295 basis functions, 556 primitive gaussians, 295 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1155.8253597822 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 295 RedAO= T EigKep= 4.10D-04 NBF= 295 NBsUse= 295 1.00D-06 EigRej= -1.00D+00 NBFU= 295 Initial guess from the checkpoint file: "/scratch/webmo-13362/379051/Gau-18341.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000178 0.000015 -0.000002 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=966372062. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -767.386812424 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0096 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 0.000013811 -0.000046519 0.000013742 2 8 0.000027214 0.000023383 0.000024343 3 6 -0.000107997 0.000002475 0.000058925 4 6 0.000026864 -0.000008066 -0.000041937 5 6 -0.000019384 -0.000011624 -0.000060412 6 6 -0.000011161 0.000006343 0.000040988 7 6 -0.000016778 -0.000013530 -0.000036837 8 6 0.000015192 0.000005700 0.000060587 9 6 -0.000002718 0.000004493 -0.000058757 10 1 0.000015159 -0.000001678 0.000012908 11 1 0.000006109 -0.000000184 -0.000013778 12 7 0.000006005 0.000001916 0.000025972 13 1 0.000005081 -0.000000380 -0.000004985 14 1 -0.000003790 0.000001555 -0.000005064 15 1 -0.000006026 0.000000833 -0.000011730 16 1 -0.000006219 0.000005277 0.000015607 17 8 0.000079356 0.000004241 -0.000022543 18 6 0.000022525 -0.000019993 0.000071506 19 7 0.000008296 0.000002066 -0.000038790 20 6 0.000015705 0.000005322 -0.000032241 21 6 -0.000005431 0.000005070 0.000006442 22 1 -0.000002580 0.000004639 0.000013220 23 1 0.000004856 -0.000011896 0.000005460 24 1 -0.000008803 0.000006198 -0.000014048 25 1 0.000003053 -0.000009222 0.000006719 26 1 -0.000025040 -0.000003695 0.000011424 27 6 -0.000021072 -0.000006719 0.000007347 28 6 0.000013008 0.000012437 -0.000005237 29 1 0.000010218 -0.000000551 0.000005858 30 1 -0.000000997 -0.000007866 -0.000007105 31 1 -0.000011097 0.000010787 0.000000618 32 1 0.000002566 0.000005893 -0.000004606 33 1 0.000009551 -0.000011571 0.000002230 34 1 -0.000002571 0.000023501 -0.000012491 35 1 -0.000001862 -0.000008546 -0.000009557 36 1 -0.000029585 0.000002488 0.000001833 37 1 -0.000001463 0.000027421 -0.000005611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107997 RMS 0.000023434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077235 RMS 0.000013811 Search for a local minimum. Step number 13 out of a maximum of 193 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 6 7 8 9 10 11 12 13 DE= -2.38D-07 DEPred=-2.87D-07 R= 8.29D-01 Trust test= 8.29D-01 RLast= 8.88D-03 DXMaxT set to 2.06D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00122 0.00265 0.00285 0.00343 0.00532 Eigenvalues --- 0.00931 0.01236 0.01979 0.02028 0.02046 Eigenvalues --- 0.02423 0.02576 0.02736 0.02817 0.02826 Eigenvalues --- 0.02830 0.02835 0.02837 0.02838 0.02842 Eigenvalues --- 0.04039 0.04113 0.04652 0.04888 0.05372 Eigenvalues --- 0.05417 0.05434 0.05440 0.05481 0.05539 Eigenvalues --- 0.05580 0.05620 0.05731 0.06825 0.09042 Eigenvalues --- 0.09565 0.09727 0.11262 0.12772 0.13003 Eigenvalues --- 0.13096 0.13330 0.15608 0.15809 0.15926 Eigenvalues --- 0.15993 0.15999 0.16000 0.16001 0.16003 Eigenvalues --- 0.16006 0.16024 0.16075 0.16214 0.18875 Eigenvalues --- 0.19621 0.21294 0.22009 0.22055 0.22953 Eigenvalues --- 0.23763 0.24376 0.24520 0.24969 0.25148 Eigenvalues --- 0.25977 0.27981 0.28170 0.28846 0.29736 Eigenvalues --- 0.30569 0.31685 0.31827 0.31844 0.31891 Eigenvalues --- 0.31986 0.31997 0.32049 0.32074 0.32080 Eigenvalues --- 0.32162 0.32364 0.32457 0.32721 0.33194 Eigenvalues --- 0.33246 0.33290 0.33307 0.33757 0.36359 Eigenvalues --- 0.37017 0.39313 0.41638 0.44402 0.44423 Eigenvalues --- 0.47948 0.49487 0.50273 0.50679 0.51442 Eigenvalues --- 0.54942 0.56175 0.56431 0.59272 1.01409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.41303681D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20550 -0.08767 -0.14627 0.00565 0.02280 Iteration 1 RMS(Cart)= 0.00131877 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72108 -0.00001 0.00005 0.00002 0.00008 2.72116 R2 2.88343 -0.00002 0.00000 -0.00006 -0.00006 2.88337 R3 2.06789 -0.00002 0.00000 -0.00003 -0.00004 2.06785 R4 2.06821 -0.00002 -0.00003 -0.00005 -0.00008 2.06813 R5 2.56684 -0.00004 -0.00002 -0.00007 -0.00008 2.56676 R6 2.79800 -0.00008 0.00004 -0.00004 0.00000 2.79800 R7 2.30101 0.00008 -0.00001 0.00005 0.00004 2.30105 R8 2.65228 -0.00004 -0.00006 -0.00005 -0.00012 2.65216 R9 2.65235 -0.00002 -0.00006 -0.00003 -0.00009 2.65226 R10 2.61930 0.00002 -0.00001 0.00004 0.00003 2.61933 R11 2.05090 -0.00001 0.00000 -0.00003 -0.00003 2.05087 R12 2.66253 -0.00001 -0.00004 -0.00002 -0.00005 2.66247 R13 2.05549 -0.00001 0.00000 -0.00002 -0.00002 2.05548 R14 2.66165 -0.00003 -0.00004 -0.00004 -0.00008 2.66158 R15 2.62355 0.00002 0.00001 0.00005 0.00005 2.62360 R16 2.62219 0.00003 0.00000 0.00005 0.00005 2.62224 R17 2.05556 -0.00001 0.00000 -0.00002 -0.00002 2.05554 R18 2.04925 -0.00002 -0.00001 -0.00004 -0.00004 2.04921 R19 1.91161 -0.00001 0.00000 -0.00001 -0.00001 1.91161 R20 1.91167 -0.00001 0.00000 -0.00001 -0.00001 1.91166 R21 2.75915 0.00004 -0.00001 0.00012 0.00012 2.75927 R22 2.07000 -0.00002 0.00000 -0.00005 -0.00004 2.06995 R23 2.09210 -0.00001 0.00000 -0.00002 -0.00001 2.09209 R24 2.78823 -0.00001 0.00006 0.00002 0.00008 2.78831 R25 2.76871 0.00000 0.00003 0.00005 0.00008 2.76880 R26 2.89402 -0.00001 -0.00003 -0.00002 -0.00005 2.89397 R27 2.07947 -0.00001 -0.00004 -0.00005 -0.00009 2.07938 R28 2.07693 0.00000 -0.00001 0.00003 0.00002 2.07695 R29 2.06884 -0.00001 0.00002 -0.00002 -0.00001 2.06883 R30 2.07368 -0.00001 0.00000 -0.00003 -0.00002 2.07365 R31 2.06970 -0.00001 0.00001 -0.00004 -0.00003 2.06967 R32 2.89009 0.00000 -0.00002 -0.00001 -0.00003 2.89005 R33 2.07132 -0.00001 0.00000 -0.00001 -0.00001 2.07130 R34 2.09558 -0.00001 -0.00001 -0.00004 -0.00005 2.09553 R35 2.07150 -0.00001 0.00000 -0.00002 -0.00002 2.07148 R36 2.06994 0.00000 -0.00002 0.00001 0.00000 2.06994 R37 2.06945 -0.00002 -0.00001 -0.00003 -0.00004 2.06941 A1 1.86223 0.00001 0.00005 0.00000 0.00005 1.86228 A2 1.90429 0.00000 0.00003 -0.00012 -0.00009 1.90419 A3 1.91829 0.00001 -0.00007 0.00017 0.00010 1.91838 A4 1.96573 -0.00002 -0.00006 -0.00014 -0.00020 1.96553 A5 1.93261 0.00000 0.00006 0.00005 0.00011 1.93271 A6 1.88064 0.00001 0.00000 0.00005 0.00005 1.88069 A7 2.02182 0.00000 -0.00005 -0.00001 -0.00005 2.02177 A8 1.96375 -0.00003 0.00001 -0.00008 -0.00007 1.96368 A9 2.14124 0.00005 0.00005 0.00013 0.00018 2.14142 A10 2.17820 -0.00002 -0.00006 -0.00005 -0.00011 2.17809 A11 2.06525 0.00001 -0.00001 0.00003 0.00002 2.06527 A12 2.14690 -0.00001 -0.00003 -0.00004 -0.00008 2.14682 A13 2.07103 0.00000 0.00004 0.00002 0.00006 2.07109 A14 2.11098 -0.00001 -0.00003 -0.00003 -0.00006 2.11093 A15 2.06745 0.00001 0.00004 0.00006 0.00010 2.06755 A16 2.10475 -0.00001 -0.00001 -0.00003 -0.00004 2.10471 A17 2.10200 0.00001 0.00001 0.00002 0.00004 2.10204 A18 2.09628 -0.00001 0.00000 -0.00004 -0.00005 2.09623 A19 2.08490 0.00000 -0.00001 0.00002 0.00001 2.08490 A20 2.07046 0.00000 0.00000 0.00000 -0.00001 2.07045 A21 2.10583 -0.00001 -0.00001 -0.00002 -0.00002 2.10581 A22 2.10602 0.00001 0.00001 0.00002 0.00003 2.10605 A23 2.10460 -0.00001 0.00000 -0.00002 -0.00002 2.10458 A24 2.08414 0.00001 -0.00001 0.00005 0.00004 2.08418 A25 2.09444 -0.00001 0.00001 -0.00003 -0.00002 2.09442 A26 2.10729 0.00000 -0.00002 0.00001 -0.00001 2.10728 A27 2.08478 0.00000 0.00003 0.00002 0.00005 2.08483 A28 2.09111 -0.00001 -0.00001 -0.00003 -0.00004 2.09107 A29 2.02697 0.00000 -0.00002 -0.00003 -0.00006 2.02692 A30 2.02626 0.00000 -0.00001 -0.00005 -0.00005 2.02621 A31 1.96508 0.00000 -0.00001 -0.00002 -0.00004 1.96505 A32 1.94133 -0.00002 -0.00009 0.00006 -0.00003 1.94130 A33 1.88271 0.00002 0.00010 0.00008 0.00018 1.88289 A34 1.90360 0.00001 -0.00001 -0.00002 -0.00002 1.90358 A35 1.89581 0.00000 -0.00011 0.00008 -0.00003 1.89578 A36 1.97310 0.00000 0.00010 -0.00018 -0.00009 1.97302 A37 1.86358 -0.00001 0.00001 -0.00001 0.00001 1.86358 A38 1.97782 0.00001 0.00003 -0.00005 -0.00002 1.97780 A39 1.97179 0.00001 -0.00005 -0.00008 -0.00014 1.97165 A40 1.98018 -0.00002 0.00001 -0.00016 -0.00015 1.98003 A41 1.97748 -0.00001 -0.00012 -0.00005 -0.00017 1.97731 A42 1.91466 0.00000 0.00003 -0.00015 -0.00012 1.91453 A43 1.90867 -0.00001 0.00006 -0.00004 0.00003 1.90870 A44 1.91209 0.00000 -0.00002 0.00001 -0.00001 1.91207 A45 1.90468 0.00002 0.00010 0.00024 0.00034 1.90502 A46 1.84127 -0.00001 -0.00004 0.00000 -0.00005 1.84122 A47 1.93955 -0.00002 -0.00006 -0.00012 -0.00017 1.93937 A48 1.93120 0.00001 0.00008 0.00009 0.00017 1.93137 A49 1.93516 0.00001 0.00000 0.00010 0.00010 1.93526 A50 1.88939 0.00000 0.00001 0.00002 0.00003 1.88942 A51 1.87795 0.00000 -0.00002 -0.00004 -0.00006 1.87789 A52 1.88868 -0.00001 -0.00002 -0.00005 -0.00007 1.88860 A53 1.97341 -0.00001 -0.00004 -0.00006 -0.00010 1.97331 A54 1.87593 0.00000 -0.00005 0.00005 0.00001 1.87594 A55 1.95043 0.00000 0.00004 -0.00005 -0.00001 1.95042 A56 1.89336 0.00001 -0.00005 0.00008 0.00002 1.89338 A57 1.90770 0.00000 0.00009 0.00000 0.00009 1.90779 A58 1.85833 0.00000 0.00001 -0.00001 0.00000 1.85832 A59 1.92147 -0.00001 0.00004 -0.00004 0.00000 1.92147 A60 1.95547 0.00002 0.00003 0.00010 0.00013 1.95560 A61 1.92747 0.00000 -0.00002 -0.00001 -0.00003 1.92745 A62 1.87510 0.00000 -0.00002 0.00000 -0.00002 1.87508 A63 1.89610 0.00000 -0.00002 -0.00003 -0.00005 1.89604 A64 1.88640 -0.00001 0.00000 -0.00002 -0.00003 1.88638 D1 -3.06474 0.00000 -0.00021 -0.00092 -0.00113 -3.06588 D2 -0.93650 -0.00002 -0.00023 -0.00116 -0.00140 -0.93790 D3 1.12209 -0.00001 -0.00027 -0.00108 -0.00134 1.12075 D4 -3.11990 -0.00001 0.00042 -0.00069 -0.00028 -3.12018 D5 -1.04252 -0.00001 0.00029 -0.00051 -0.00022 -1.04274 D6 0.97533 0.00000 0.00036 -0.00049 -0.00013 0.97520 D7 1.07432 -0.00001 0.00039 -0.00046 -0.00007 1.07424 D8 -3.13149 0.00000 0.00026 -0.00028 -0.00002 -3.13151 D9 -1.11364 0.00000 0.00033 -0.00026 0.00007 -1.11356 D10 -1.03279 0.00000 0.00039 -0.00046 -0.00007 -1.03286 D11 1.04459 0.00001 0.00027 -0.00029 -0.00001 1.04457 D12 3.06244 0.00001 0.00034 -0.00026 0.00008 3.06252 D13 -3.13891 0.00000 -0.00005 0.00003 -0.00002 -3.13894 D14 0.00247 0.00000 0.00015 -0.00021 -0.00006 0.00241 D15 3.13811 -0.00001 -0.00018 -0.00073 -0.00090 3.13720 D16 -0.00165 -0.00001 -0.00020 -0.00079 -0.00099 -0.00263 D17 -0.00327 -0.00001 -0.00038 -0.00048 -0.00086 -0.00413 D18 3.14016 -0.00001 -0.00040 -0.00054 -0.00095 3.13922 D19 -3.13860 0.00000 0.00000 -0.00003 -0.00003 -3.13863 D20 -0.00029 0.00000 -0.00001 0.00000 -0.00001 -0.00030 D21 0.00123 0.00000 0.00002 0.00003 0.00005 0.00128 D22 3.13955 0.00000 0.00001 0.00006 0.00007 3.13962 D23 3.13835 0.00000 0.00001 0.00008 0.00009 3.13844 D24 -0.00046 0.00000 0.00003 0.00005 0.00008 -0.00038 D25 -0.00139 0.00000 -0.00001 0.00001 0.00001 -0.00139 D26 -3.14021 0.00000 0.00001 -0.00001 0.00000 -3.14021 D27 -0.00069 0.00000 -0.00002 -0.00003 -0.00005 -0.00074 D28 -3.13805 0.00000 -0.00003 -0.00002 -0.00005 -3.13811 D29 -3.13893 0.00000 -0.00002 -0.00006 -0.00007 -3.13900 D30 0.00689 0.00000 -0.00003 -0.00005 -0.00007 0.00682 D31 0.00027 0.00000 0.00001 -0.00001 0.00000 0.00027 D32 -3.09683 0.00000 0.00002 0.00005 0.00008 -3.09675 D33 3.13766 0.00000 0.00002 -0.00002 0.00000 3.13767 D34 0.04057 0.00000 0.00003 0.00004 0.00008 0.04064 D35 -0.00043 0.00000 0.00000 0.00005 0.00005 -0.00038 D36 -3.13713 0.00000 -0.00001 0.00006 0.00005 -3.13708 D37 3.09666 0.00000 -0.00001 -0.00001 -0.00003 3.09664 D38 -0.04004 0.00000 -0.00002 -0.00001 -0.00003 -0.04006 D39 -2.77640 0.00000 0.00002 0.00004 0.00006 -2.77634 D40 -0.40636 0.00000 -0.00004 -0.00010 -0.00013 -0.40649 D41 0.41059 0.00000 0.00003 0.00011 0.00014 0.41073 D42 2.78064 0.00000 -0.00003 -0.00003 -0.00006 2.78058 D43 0.00101 0.00000 0.00000 -0.00005 -0.00006 0.00095 D44 3.13981 0.00000 -0.00002 -0.00003 -0.00005 3.13977 D45 3.13768 0.00000 0.00001 -0.00006 -0.00005 3.13762 D46 -0.00670 0.00000 -0.00001 -0.00003 -0.00004 -0.00675 D47 -1.27315 0.00000 0.00058 0.00043 0.00101 -1.27214 D48 2.72694 0.00001 0.00058 0.00078 0.00136 2.72831 D49 2.94051 -0.00001 0.00058 0.00025 0.00083 2.94133 D50 0.65742 0.00000 0.00058 0.00060 0.00118 0.65860 D51 0.87546 0.00000 0.00058 0.00032 0.00090 0.87636 D52 -1.40763 0.00001 0.00058 0.00067 0.00125 -1.40638 D53 2.05729 0.00000 -0.00082 -0.00069 -0.00151 2.05578 D54 -2.08310 0.00000 -0.00091 -0.00083 -0.00173 -2.08483 D55 -0.07155 -0.00001 -0.00091 -0.00094 -0.00185 -0.07340 D56 -1.94699 0.00000 -0.00085 -0.00101 -0.00186 -1.94885 D57 0.19581 0.00000 -0.00094 -0.00114 -0.00208 0.19372 D58 2.20736 -0.00001 -0.00094 -0.00125 -0.00220 2.20516 D59 -2.83943 -0.00001 0.00020 -0.00070 -0.00050 -2.83992 D60 -0.75036 0.00000 0.00008 -0.00061 -0.00052 -0.75089 D61 1.28248 0.00000 0.00009 -0.00062 -0.00053 1.28195 D62 1.16185 -0.00001 0.00020 -0.00040 -0.00021 1.16164 D63 -3.03227 0.00000 0.00007 -0.00031 -0.00023 -3.03251 D64 -0.99943 -0.00001 0.00008 -0.00032 -0.00024 -0.99967 D65 1.04735 0.00000 -0.00012 -0.00001 -0.00013 1.04722 D66 -3.13625 0.00000 -0.00009 0.00000 -0.00009 -3.13635 D67 -1.04046 0.00000 -0.00006 0.00005 -0.00001 -1.04047 D68 -1.09687 0.00000 -0.00006 0.00022 0.00016 -1.09671 D69 1.00271 0.00000 -0.00003 0.00023 0.00019 1.00291 D70 3.09851 0.00001 0.00000 0.00028 0.00028 3.09879 D71 -3.10477 -0.00001 -0.00005 0.00008 0.00003 -3.10474 D72 -1.00519 0.00000 -0.00002 0.00009 0.00007 -1.00512 D73 1.09061 0.00000 0.00001 0.00015 0.00016 1.09076 D74 3.08260 0.00000 0.00022 -0.00001 0.00021 3.08282 D75 -1.11506 0.00000 0.00024 0.00003 0.00027 -1.11480 D76 0.98883 0.00000 0.00024 0.00006 0.00030 0.98913 D77 1.00358 0.00000 0.00034 -0.00009 0.00025 1.00383 D78 3.08909 0.00000 0.00036 -0.00005 0.00031 3.08940 D79 -1.09020 0.00000 0.00036 -0.00002 0.00034 -1.08985 D80 -1.01602 0.00000 0.00032 -0.00012 0.00020 -1.01582 D81 1.06950 0.00000 0.00033 -0.00008 0.00025 1.06975 D82 -3.10979 0.00000 0.00033 -0.00005 0.00029 -3.10951 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005507 0.001800 NO RMS Displacement 0.001319 0.001200 NO Predicted change in Energy=-1.268094D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060109 -0.366101 -0.125229 2 8 0 0.042647 -0.264438 1.307471 3 6 0 1.304142 -0.244993 1.810610 4 6 0 1.323842 -0.142690 3.287576 5 6 0 2.567778 -0.118311 3.936992 6 6 0 2.649391 -0.027261 5.317676 7 6 0 1.478940 0.043765 6.098739 8 6 0 0.230444 0.019879 5.447275 9 6 0 0.157213 -0.071313 4.064581 10 1 0 -0.810744 -0.090444 3.576111 11 1 0 -0.681340 0.078275 6.037551 12 7 0 1.555651 0.188424 7.477400 13 1 0 0.736247 -0.090438 8.000953 14 1 0 2.416615 -0.119843 7.909904 15 1 0 3.620800 -0.006154 5.806586 16 1 0 3.467707 -0.175569 3.333113 17 8 0 2.294670 -0.306399 1.105071 18 6 0 -1.543359 -0.260158 -0.467070 19 7 0 -1.764394 -0.381044 -1.905315 20 6 0 -1.339702 0.811220 -2.663784 21 6 0 -0.218652 0.523350 -3.666595 22 1 0 -0.531551 -0.222164 -4.404731 23 1 0 0.066603 1.438029 -4.201502 24 1 0 0.669412 0.133237 -3.158005 25 1 0 -2.203821 1.242456 -3.191165 26 1 0 -1.005477 1.588992 -1.962833 27 6 0 -3.117241 -0.833460 -2.239809 28 6 0 -3.236026 -1.360716 -3.670475 29 1 0 -4.248800 -1.740190 -3.849083 30 1 0 -3.042281 -0.579908 -4.413860 31 1 0 -2.522745 -2.174479 -3.838500 32 1 0 -3.373728 -1.644246 -1.548256 33 1 0 -3.869100 -0.034187 -2.079996 34 1 0 -2.064187 -1.081393 0.037063 35 1 0 -1.945624 0.680651 -0.044343 36 1 0 0.535354 0.428949 -0.584271 37 1 0 0.347454 -1.324640 -0.461125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439974 0.000000 3 C 2.371354 1.358270 0.000000 4 C 3.689508 2.361588 1.480636 0.000000 5 C 4.844464 3.648564 2.476757 1.403465 0.000000 6 C 6.089452 4.788853 3.762528 2.427285 1.386088 7 C 6.424519 5.011405 4.301394 2.821606 2.425900 8 C 5.593407 4.153803 3.801095 2.426159 2.786249 9 C 4.205786 2.766239 2.534955 1.403515 2.414397 10 H 3.786734 2.430077 2.759280 2.154632 3.397856 11 H 6.209932 4.797423 4.681205 3.410564 3.873986 12 N 7.792185 6.368852 5.688903 4.209275 3.694994 13 H 8.169762 6.731572 6.218259 4.750150 4.457698 14 H 8.411788 7.017745 6.201181 4.749799 3.975787 15 H 6.990357 5.754296 4.625124 3.411755 2.148678 16 H 4.943877 3.980221 2.646478 2.144600 1.085274 17 O 2.657478 2.261489 1.217661 2.394292 2.851270 18 C 1.525814 2.380006 3.646412 4.725675 6.026386 19 N 2.464450 3.687952 4.821049 6.046497 7.278000 20 C 3.076963 4.340368 5.303367 6.589620 7.726750 21 C 3.654796 5.042839 5.736639 7.154257 8.123451 22 H 4.307797 5.741145 6.480799 7.913304 8.899493 23 H 4.459478 5.766087 6.364712 7.756649 8.655239 24 H 3.158998 4.526749 5.023253 6.484591 7.348881 25 H 4.072213 5.249293 6.287771 7.505806 8.685072 26 H 2.844802 3.902392 4.789229 5.999270 7.105700 27 C 3.746456 4.784546 6.025016 7.124070 8.425186 28 C 4.862558 6.060649 7.204183 8.407761 9.648900 29 H 5.770645 6.869091 8.068637 9.194469 10.474693 30 H 5.227946 6.507683 7.599183 8.863764 10.070877 31 H 4.808657 6.058920 7.090869 8.348973 9.518378 32 H 3.826059 4.661616 5.926412 6.907033 8.229090 33 H 4.294145 5.179740 6.476394 7.469219 8.811618 34 H 2.134083 2.592316 3.897522 4.788083 6.131237 35 H 2.158100 2.583373 3.854692 4.740146 6.071258 36 H 1.094258 2.074183 2.603975 3.992453 4.987190 37 H 1.094409 2.084435 2.691034 4.050073 5.072327 6 7 8 9 10 6 C 0.000000 7 C 1.408921 0.000000 8 C 2.422874 1.408445 0.000000 9 C 2.789827 2.428581 1.387632 0.000000 10 H 3.874219 3.409446 2.144178 1.084394 0.000000 11 H 3.409270 2.161422 1.087744 2.148990 2.470607 12 N 2.430472 1.388350 2.430223 3.697354 4.571394 13 H 3.296071 2.046466 2.605625 3.978778 4.687474 14 H 2.604304 2.046050 3.295968 4.460242 5.403561 15 H 1.087711 2.162269 3.409442 3.877533 4.961926 16 H 2.151773 3.413501 3.871402 3.391944 4.286191 17 O 4.236719 5.071957 4.818944 3.658235 3.974452 18 C 7.148194 7.234398 6.180961 4.843911 4.112522 19 N 8.472205 8.646650 7.628938 6.279185 5.571348 20 C 8.962121 9.236641 8.299449 6.949137 6.326854 21 C 9.447009 9.923386 9.138808 7.763117 7.292743 22 H 10.231402 10.697462 9.884394 8.498612 7.986810 23 H 9.971591 10.489692 9.753815 8.403241 7.974787 24 H 8.705357 9.292505 8.617215 7.243613 6.898493 25 H 9.877562 10.064885 9.057759 7.742501 7.036569 26 H 8.305188 8.576072 7.674589 6.359102 5.791228 27 C 9.540419 9.561684 8.427719 7.144806 6.300550 28 C 10.826038 10.938054 9.851691 8.544456 7.746521 29 H 11.599511 11.616742 10.468226 9.210005 8.347179 30 H 11.287309 11.460591 10.407327 9.076310 8.310173 31 H 10.732991 10.939964 9.930804 8.606054 7.889905 32 H 9.275431 9.212725 8.043434 6.815101 5.936525 33 H 9.859833 9.772375 8.571405 7.346318 6.430260 34 H 7.156388 7.110812 5.979007 4.709117 3.883035 35 H 7.096940 7.061921 5.943885 4.676605 3.871722 36 H 6.285719 6.760277 6.053087 4.690957 4.403468 37 H 6.354262 6.795926 6.060579 4.699897 4.377663 11 12 13 14 15 11 H 0.000000 12 N 2.662597 0.000000 13 H 2.427543 1.011580 0.000000 14 H 3.625229 1.011607 1.683090 0.000000 15 H 4.309162 2.663517 3.625327 2.426300 0.000000 16 H 4.959134 4.578598 5.408961 4.696266 2.483991 17 O 5.773558 6.434094 7.073084 6.808482 4.894181 18 C 6.570214 8.539303 8.771136 9.266865 8.129688 19 N 8.029514 9.969068 10.221145 10.671812 9.413515 20 C 8.756933 10.564779 10.902255 11.259648 9.849967 21 C 9.725360 11.289329 11.722639 11.890066 10.235377 22 H 10.447678 12.071041 12.470993 12.663033 11.025411 23 H 10.355992 11.839575 12.316028 12.435259 10.718200 24 H 9.294396 10.672408 11.161400 11.207826 9.438962 25 H 9.425629 11.360585 11.648353 12.101158 10.790958 26 H 8.148220 9.881243 10.253347 10.587812 9.182092 27 C 8.676380 10.830712 10.966981 11.582293 10.527588 28 C 10.141148 12.232543 12.394144 12.945937 11.775635 29 H 10.666730 12.872468 12.961318 13.613489 12.576543 30 H 10.734955 12.772368 12.986318 13.486526 12.214064 31 H 10.295730 12.258312 12.455397 12.909059 11.639264 32 H 8.231677 10.446048 10.511594 11.194136 10.281073 33 H 8.721756 10.991873 11.083227 11.803205 10.876468 34 H 6.266016 8.371038 8.499881 9.109544 8.170839 35 H 6.241051 8.311307 8.515504 9.107138 8.104946 36 H 6.741799 8.129538 8.603267 8.717300 7.110017 37 H 6.727509 8.171247 8.560443 8.706727 7.192871 16 17 18 19 20 16 H 0.000000 17 O 2.521369 0.000000 18 C 6.289621 4.147798 0.000000 19 N 7.406633 5.054106 1.460143 0.000000 20 C 7.749045 5.353690 2.452525 1.475510 0.000000 21 C 7.941892 5.456562 3.550450 2.511843 1.531422 22 H 8.710365 6.192943 4.065756 2.791456 2.179883 23 H 8.422685 6.013903 4.407017 3.454570 2.176043 24 H 7.075339 4.583509 3.506030 2.785162 2.177258 25 H 8.760321 6.410383 3.180370 2.117134 1.100362 26 H 7.153328 4.888304 2.438438 2.111943 1.099076 27 C 8.651695 6.383949 2.438931 1.465184 2.458530 28 C 9.767029 7.382819 3.786575 2.498249 3.053977 29 H 10.657226 8.331651 4.576890 3.434791 4.046910 30 H 10.127143 7.682217 4.233929 2.822294 2.810121 31 H 9.555793 7.150951 3.998795 2.743850 3.419641 32 H 8.531706 6.400056 2.536713 2.076807 3.378014 33 H 9.118687 6.943400 2.839306 2.140236 2.730086 34 H 6.502792 4.554217 1.095371 2.086431 3.376601 35 H 6.437738 4.502833 1.107085 2.150175 2.691776 36 H 4.930520 2.547509 2.193093 2.773100 2.826012 37 H 5.045055 2.698413 2.169869 2.726896 3.501443 21 22 23 24 25 21 C 0.000000 22 H 1.094779 0.000000 23 H 1.097331 1.776326 0.000000 24 H 1.095222 1.767187 1.776161 0.000000 25 H 2.164265 2.532655 2.492761 3.080087 0.000000 26 H 2.158122 3.076972 2.486722 2.520498 1.750690 27 C 3.504064 3.427297 4.375473 4.014515 2.459439 28 C 3.557283 3.024834 4.361459 4.212715 2.841071 29 H 4.625906 4.053528 5.371032 5.308119 3.675727 30 H 3.122252 2.536105 3.712456 3.982765 2.349257 31 H 3.551996 2.845524 4.459452 3.997311 3.492306 32 H 4.374967 4.273142 5.326914 4.700821 3.521489 33 H 4.019193 4.071727 4.707225 4.667786 2.374377 34 H 4.438275 4.776692 5.371516 4.376796 3.980104 35 H 4.015954 4.672008 4.680240 4.102799 3.206989 36 H 3.174612 4.019720 3.784485 2.594132 3.867916 37 H 3.743071 4.188095 4.658502 3.082568 4.533443 26 27 28 29 30 26 H 0.000000 27 C 3.225606 0.000000 28 C 4.073348 1.529350 0.000000 29 H 5.016028 2.166183 1.096181 0.000000 30 H 3.854897 2.190069 1.095363 1.766611 0.000000 31 H 4.470340 2.169694 1.095086 1.779884 1.773024 32 H 4.029183 1.096087 2.145499 2.463486 3.074794 33 H 3.293747 1.108904 2.165661 2.486823 2.535422 34 H 3.500201 2.520822 3.898341 4.506516 4.584634 35 H 2.321543 2.912952 4.356736 5.063708 4.678070 36 H 2.370716 4.204276 5.191422 6.184844 5.336949 37 H 3.546097 3.925442 4.810671 5.725077 5.260138 31 32 33 34 35 31 H 0.000000 32 H 2.500107 0.000000 33 H 3.079912 1.766475 0.000000 34 H 4.052789 2.131886 2.972589 0.000000 35 H 4.783352 3.115507 2.890438 1.767904 0.000000 36 H 5.169121 4.528612 4.674495 3.069984 2.551495 37 H 4.512974 3.889884 4.697376 2.474545 3.074590 36 37 36 H 0.000000 37 H 1.767921 0.000000 Stoichiometry C13H20N2O2 Framework group C1[X(C13H20N2O2)] Deg. of freedom 105 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 -1.321636 0.429791 -0.225599 2 8 0 0.039258 -0.021908 -0.093466 3 6 0 0.997103 0.924327 -0.272541 4 6 0 2.366142 0.380301 -0.124047 5 6 0 3.451740 1.254134 -0.290198 6 6 0 4.756150 0.801912 -0.166700 7 6 0 5.017703 -0.550275 0.130350 8 6 0 3.928452 -1.427342 0.297695 9 6 0 2.625476 -0.966780 0.172556 10 1 0 1.796227 -1.653388 0.302271 11 1 0 4.115606 -2.473047 0.531489 12 7 0 6.320247 -0.996982 0.307403 13 1 0 6.470233 -1.990586 0.191006 14 1 0 7.044390 -0.441021 -0.128340 15 1 0 5.587227 1.491805 -0.295044 16 1 0 3.247474 2.294653 -0.521315 17 8 0 0.734767 2.085903 -0.526748 18 6 0 -2.213684 -0.758746 0.120431 19 7 0 -3.626741 -0.415064 -0.010604 20 6 0 -4.114780 0.469823 1.064534 21 6 0 -4.607293 1.827315 0.554732 22 1 0 -5.435153 1.706738 -0.151420 23 1 0 -4.954430 2.451097 1.388115 24 1 0 -3.805510 2.363957 0.036399 25 1 0 -4.922977 -0.030785 1.618617 26 1 0 -3.311586 0.629768 1.797518 27 6 0 -4.480868 -1.583928 -0.236410 28 6 0 -5.861394 -1.220165 -0.784804 29 1 0 -6.436271 -2.130329 -0.991522 30 1 0 -6.440839 -0.620182 -0.074816 31 1 0 -5.765253 -0.648445 -1.713840 32 1 0 -3.974743 -2.225410 -0.966988 33 1 0 -4.600202 -2.189771 0.684666 34 1 0 -1.983866 -1.567438 -0.581735 35 1 0 -1.949200 -1.127553 1.130217 36 1 0 -1.481676 1.283791 0.439587 37 1 0 -1.504859 0.766304 -1.250743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3514542 0.1451166 0.1347813 Standard basis: 6-31G(d) (6D, 7F) There are 295 symmetry adapted cartesian basis functions of A symmetry. There are 295 symmetry adapted basis functions of A symmetry. 295 basis functions, 556 primitive gaussians, 295 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1155.8508811020 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 295 RedAO= T EigKep= 4.09D-04 NBF= 295 NBsUse= 295 1.00D-06 EigRej= -1.00D+00 NBFU= 295 Initial guess from the checkpoint file: "/scratch/webmo-13362/379051/Gau-18341.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 -0.000008 0.000029 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=966372062. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -767.386812580 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0096 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 0.000003010 -0.000016614 0.000038352 2 8 0.000018734 0.000008443 -0.000036703 3 6 -0.000051225 0.000002165 0.000089514 4 6 0.000010229 -0.000008374 -0.000089868 5 6 0.000006115 -0.000004010 -0.000006947 6 6 0.000011790 0.000002145 0.000020335 7 6 -0.000005120 -0.000003906 -0.000006585 8 6 -0.000005062 0.000001612 0.000026040 9 6 -0.000018364 0.000003642 0.000001928 10 1 0.000004213 -0.000001411 0.000003377 11 1 0.000000141 -0.000000196 -0.000007781 12 7 0.000000794 -0.000000204 0.000011264 13 1 0.000001792 -0.000001343 -0.000001642 14 1 0.000000524 0.000000426 -0.000002334 15 1 -0.000001030 0.000002089 -0.000006352 16 1 -0.000000820 0.000003600 0.000003859 17 8 0.000027579 0.000000976 -0.000033108 18 6 0.000014146 -0.000007640 0.000020851 19 7 -0.000014588 0.000003095 -0.000021087 20 6 0.000006117 -0.000008744 -0.000003550 21 6 -0.000000899 0.000007220 0.000003354 22 1 -0.000004555 0.000000896 0.000005602 23 1 -0.000002202 -0.000000676 0.000003766 24 1 -0.000003360 0.000003216 -0.000006217 25 1 0.000003212 -0.000000108 -0.000000736 26 1 -0.000007569 0.000004320 0.000002128 27 6 0.000011244 -0.000002396 0.000009806 28 6 0.000000053 -0.000001691 -0.000006123 29 1 0.000003090 -0.000001640 0.000004655 30 1 0.000000477 -0.000002941 -0.000001051 31 1 0.000000890 0.000001132 -0.000001758 32 1 0.000001486 0.000000982 -0.000000065 33 1 -0.000001661 -0.000001679 0.000000775 34 1 -0.000003220 0.000005987 -0.000004942 35 1 -0.000001901 0.000000046 -0.000003860 36 1 -0.000009334 0.000005357 -0.000002424 37 1 0.000005277 0.000006221 -0.000002474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089868 RMS 0.000016100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053401 RMS 0.000007592 Search for a local minimum. Step number 14 out of a maximum of 193 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 6 7 8 9 10 11 12 13 14 DE= -1.57D-07 DEPred=-1.27D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 6.31D-03 DXMaxT set to 2.06D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00123 0.00266 0.00290 0.00352 0.00522 Eigenvalues --- 0.00892 0.01101 0.01979 0.02048 0.02055 Eigenvalues --- 0.02394 0.02576 0.02736 0.02816 0.02826 Eigenvalues --- 0.02830 0.02835 0.02837 0.02838 0.02842 Eigenvalues --- 0.04043 0.04129 0.04634 0.04957 0.05409 Eigenvalues --- 0.05418 0.05440 0.05448 0.05479 0.05548 Eigenvalues --- 0.05578 0.05622 0.05717 0.06803 0.08962 Eigenvalues --- 0.09565 0.09775 0.11155 0.12938 0.13057 Eigenvalues --- 0.13093 0.13387 0.15464 0.15816 0.15918 Eigenvalues --- 0.15985 0.15998 0.16000 0.16002 0.16004 Eigenvalues --- 0.16006 0.16025 0.16117 0.16180 0.18916 Eigenvalues --- 0.19808 0.21650 0.21974 0.22079 0.23022 Eigenvalues --- 0.23844 0.24377 0.24628 0.24958 0.25524 Eigenvalues --- 0.26047 0.27948 0.28385 0.29020 0.30323 Eigenvalues --- 0.31035 0.31761 0.31827 0.31841 0.31914 Eigenvalues --- 0.31989 0.32000 0.32063 0.32073 0.32080 Eigenvalues --- 0.32184 0.32408 0.32491 0.33150 0.33208 Eigenvalues --- 0.33252 0.33325 0.33327 0.33913 0.36396 Eigenvalues --- 0.36940 0.39397 0.40120 0.44394 0.44415 Eigenvalues --- 0.46724 0.49508 0.49938 0.50307 0.51242 Eigenvalues --- 0.56037 0.56254 0.56431 0.62149 0.99916 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.92205166D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16408 -0.06882 -0.17878 0.06072 0.02280 Iteration 1 RMS(Cart)= 0.00096202 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72116 -0.00003 -0.00002 -0.00004 -0.00006 2.72110 R2 2.88337 0.00000 0.00000 -0.00003 -0.00003 2.88334 R3 2.06785 0.00000 -0.00002 0.00002 0.00000 2.06785 R4 2.06813 0.00000 -0.00003 0.00000 -0.00003 2.06811 R5 2.56676 -0.00002 -0.00002 -0.00004 -0.00006 2.56670 R6 2.79800 -0.00005 -0.00009 -0.00003 -0.00013 2.79787 R7 2.30105 0.00004 0.00004 0.00002 0.00005 2.30110 R8 2.65216 0.00001 -0.00003 0.00001 -0.00002 2.65215 R9 2.65226 0.00003 -0.00001 0.00002 0.00001 2.65227 R10 2.61933 0.00002 0.00002 0.00001 0.00003 2.61936 R11 2.05087 0.00000 -0.00001 0.00000 -0.00002 2.05085 R12 2.66247 0.00001 -0.00002 0.00000 -0.00001 2.66246 R13 2.05548 0.00000 -0.00001 -0.00001 -0.00001 2.05546 R14 2.66158 0.00000 -0.00003 0.00000 -0.00003 2.66155 R15 2.62360 0.00001 0.00001 0.00001 0.00003 2.62363 R16 2.62224 0.00002 0.00002 0.00001 0.00004 2.62228 R17 2.05554 0.00000 -0.00001 0.00000 -0.00002 2.05552 R18 2.04921 -0.00001 -0.00002 -0.00001 -0.00003 2.04918 R19 1.91161 0.00000 0.00000 0.00000 0.00000 1.91160 R20 1.91166 0.00000 -0.00001 0.00000 0.00000 1.91166 R21 2.75927 0.00001 0.00004 0.00003 0.00006 2.75933 R22 2.06995 -0.00001 -0.00002 0.00000 -0.00002 2.06993 R23 2.09209 0.00000 0.00000 0.00000 -0.00001 2.09208 R24 2.78831 0.00000 -0.00001 0.00003 0.00002 2.78833 R25 2.76880 -0.00001 0.00000 -0.00001 -0.00001 2.76879 R26 2.89397 -0.00001 0.00000 -0.00006 -0.00005 2.89391 R27 2.07938 0.00000 -0.00002 -0.00001 -0.00003 2.07936 R28 2.07695 0.00000 0.00000 0.00001 0.00001 2.07696 R29 2.06883 0.00000 -0.00001 0.00000 -0.00001 2.06883 R30 2.07365 0.00000 -0.00001 0.00000 -0.00002 2.07364 R31 2.06967 -0.00001 -0.00001 0.00000 -0.00002 2.06965 R32 2.89005 0.00000 0.00000 0.00000 0.00000 2.89005 R33 2.07130 0.00000 -0.00001 0.00000 -0.00001 2.07130 R34 2.09553 0.00000 -0.00001 0.00001 -0.00001 2.09552 R35 2.07148 0.00000 -0.00001 0.00000 -0.00001 2.07147 R36 2.06994 0.00000 -0.00001 0.00000 -0.00001 2.06993 R37 2.06941 0.00000 -0.00002 0.00000 -0.00001 2.06940 A1 1.86228 0.00000 0.00006 -0.00005 0.00002 1.86230 A2 1.90419 0.00000 -0.00003 0.00005 0.00002 1.90422 A3 1.91838 0.00000 0.00005 -0.00002 0.00003 1.91841 A4 1.96553 -0.00001 -0.00010 -0.00003 -0.00012 1.96540 A5 1.93271 0.00000 0.00001 0.00004 0.00005 1.93276 A6 1.88069 0.00000 0.00001 0.00000 0.00001 1.88070 A7 2.02177 0.00000 0.00000 -0.00002 -0.00001 2.02175 A8 1.96368 0.00001 0.00000 0.00005 0.00005 1.96373 A9 2.14142 -0.00002 0.00003 -0.00007 -0.00004 2.14138 A10 2.17809 0.00001 -0.00003 0.00002 -0.00001 2.17808 A11 2.06527 0.00001 0.00002 0.00001 0.00003 2.06530 A12 2.14682 0.00001 -0.00002 0.00002 0.00000 2.14682 A13 2.07109 -0.00001 0.00000 -0.00003 -0.00003 2.07106 A14 2.11093 0.00000 -0.00001 0.00002 0.00001 2.11093 A15 2.06755 0.00000 0.00004 0.00000 0.00004 2.06759 A16 2.10471 -0.00001 -0.00003 -0.00002 -0.00005 2.10466 A17 2.10204 0.00000 0.00002 0.00000 0.00001 2.10205 A18 2.09623 -0.00001 -0.00003 -0.00001 -0.00005 2.09619 A19 2.08490 0.00000 0.00002 0.00002 0.00003 2.08493 A20 2.07045 0.00000 -0.00001 0.00000 0.00000 2.07045 A21 2.10581 0.00000 -0.00001 -0.00001 -0.00002 2.10579 A22 2.10605 0.00000 0.00002 0.00000 0.00002 2.10607 A23 2.10458 0.00000 -0.00001 0.00000 -0.00001 2.10456 A24 2.08418 0.00001 0.00003 0.00003 0.00006 2.08424 A25 2.09442 -0.00001 -0.00002 -0.00002 -0.00004 2.09438 A26 2.10728 0.00001 0.00001 0.00002 0.00003 2.10731 A27 2.08483 0.00000 0.00001 0.00000 0.00001 2.08484 A28 2.09107 0.00000 -0.00002 -0.00001 -0.00004 2.09103 A29 2.02692 0.00000 -0.00001 -0.00001 -0.00002 2.02689 A30 2.02621 0.00000 -0.00002 -0.00002 -0.00003 2.02618 A31 1.96505 0.00000 0.00000 -0.00001 0.00000 1.96504 A32 1.94130 0.00001 0.00002 -0.00003 -0.00001 1.94129 A33 1.88289 0.00000 0.00006 0.00003 0.00010 1.88298 A34 1.90358 0.00000 0.00002 0.00002 0.00004 1.90362 A35 1.89578 -0.00001 -0.00007 0.00001 -0.00006 1.89572 A36 1.97302 -0.00001 -0.00001 -0.00003 -0.00005 1.97297 A37 1.86358 0.00000 -0.00002 0.00000 -0.00001 1.86357 A38 1.97780 0.00000 0.00003 -0.00004 -0.00001 1.97780 A39 1.97165 -0.00001 -0.00003 -0.00006 -0.00009 1.97156 A40 1.98003 0.00000 -0.00002 0.00005 0.00003 1.98006 A41 1.97731 0.00000 0.00000 -0.00003 -0.00003 1.97728 A42 1.91453 0.00000 -0.00005 0.00006 0.00001 1.91454 A43 1.90870 0.00000 -0.00002 0.00003 0.00001 1.90870 A44 1.91207 -0.00001 -0.00001 -0.00004 -0.00005 1.91202 A45 1.90502 0.00000 0.00011 0.00001 0.00011 1.90513 A46 1.84122 0.00000 -0.00003 -0.00002 -0.00005 1.84117 A47 1.93937 -0.00001 -0.00004 -0.00006 -0.00009 1.93928 A48 1.93137 0.00000 0.00006 -0.00001 0.00004 1.93141 A49 1.93526 0.00001 0.00002 0.00003 0.00006 1.93531 A50 1.88942 0.00000 0.00000 0.00003 0.00003 1.88945 A51 1.87789 0.00000 -0.00002 0.00000 -0.00002 1.87787 A52 1.88860 0.00000 -0.00003 0.00001 -0.00002 1.88859 A53 1.97331 0.00000 0.00002 -0.00001 0.00002 1.97333 A54 1.87594 0.00000 -0.00002 -0.00002 -0.00004 1.87590 A55 1.95042 0.00000 0.00001 0.00000 0.00002 1.95044 A56 1.89338 0.00000 -0.00002 -0.00001 -0.00003 1.89335 A57 1.90779 0.00000 0.00002 0.00003 0.00004 1.90783 A58 1.85832 0.00000 -0.00002 0.00001 -0.00001 1.85831 A59 1.92147 -0.00001 -0.00001 -0.00004 -0.00005 1.92142 A60 1.95560 0.00000 0.00005 0.00002 0.00007 1.95567 A61 1.92745 0.00000 -0.00001 0.00001 0.00001 1.92745 A62 1.87508 0.00000 -0.00001 0.00001 0.00001 1.87508 A63 1.89604 0.00000 -0.00002 0.00000 -0.00002 1.89602 A64 1.88638 0.00000 -0.00001 0.00000 -0.00001 1.88637 D1 -3.06588 -0.00001 -0.00019 -0.00080 -0.00099 -3.06686 D2 -0.93790 -0.00001 -0.00028 -0.00083 -0.00112 -0.93901 D3 1.12075 -0.00001 -0.00026 -0.00081 -0.00108 1.11967 D4 -3.12018 0.00000 0.00019 0.00003 0.00022 -3.11995 D5 -1.04274 0.00000 0.00016 0.00004 0.00020 -1.04253 D6 0.97520 0.00000 0.00018 0.00008 0.00026 0.97547 D7 1.07424 0.00000 0.00024 0.00001 0.00025 1.07450 D8 -3.13151 0.00000 0.00021 0.00002 0.00024 -3.13127 D9 -1.11356 0.00000 0.00024 0.00006 0.00029 -1.11327 D10 -1.03286 0.00000 0.00029 0.00000 0.00030 -1.03257 D11 1.04457 0.00000 0.00026 0.00002 0.00028 1.04485 D12 3.06252 0.00000 0.00029 0.00005 0.00034 3.06285 D13 -3.13894 0.00000 0.00003 0.00000 0.00003 -3.13891 D14 0.00241 0.00000 0.00002 -0.00002 -0.00001 0.00240 D15 3.13720 -0.00001 -0.00013 -0.00029 -0.00042 3.13678 D16 -0.00263 -0.00001 -0.00015 -0.00031 -0.00046 -0.00309 D17 -0.00413 0.00000 -0.00012 -0.00027 -0.00039 -0.00452 D18 3.13922 0.00000 -0.00013 -0.00029 -0.00042 3.13880 D19 -3.13863 0.00000 0.00000 0.00000 0.00001 -3.13862 D20 -0.00030 0.00000 0.00001 0.00001 0.00002 -0.00028 D21 0.00128 0.00000 0.00002 0.00002 0.00004 0.00132 D22 3.13962 0.00000 0.00002 0.00003 0.00005 3.13967 D23 3.13844 0.00000 0.00001 0.00002 0.00002 3.13847 D24 -0.00038 0.00000 0.00000 0.00001 0.00002 -0.00036 D25 -0.00139 0.00000 -0.00001 0.00000 -0.00001 -0.00140 D26 -3.14021 0.00000 -0.00001 -0.00001 -0.00002 -3.14023 D27 -0.00074 0.00000 0.00000 -0.00002 -0.00002 -0.00076 D28 -3.13811 0.00000 0.00000 -0.00001 -0.00001 -3.13812 D29 -3.13900 0.00000 -0.00001 -0.00003 -0.00003 -3.13904 D30 0.00682 0.00000 0.00000 -0.00002 -0.00002 0.00679 D31 0.00027 0.00000 -0.00002 -0.00001 -0.00003 0.00024 D32 -3.09675 0.00000 0.00001 0.00000 0.00001 -3.09674 D33 3.13767 0.00000 -0.00002 -0.00002 -0.00004 3.13763 D34 0.04064 0.00000 0.00000 0.00000 0.00000 0.04064 D35 -0.00038 0.00000 0.00003 0.00003 0.00006 -0.00032 D36 -3.13708 0.00000 0.00003 0.00003 0.00006 -3.13701 D37 3.09664 0.00000 0.00000 0.00001 0.00002 3.09665 D38 -0.04006 0.00000 0.00000 0.00002 0.00002 -0.04004 D39 -2.77634 0.00000 0.00001 0.00003 0.00004 -2.77630 D40 -0.40649 0.00000 -0.00002 -0.00001 -0.00004 -0.40653 D41 0.41073 0.00000 0.00003 0.00005 0.00008 0.41082 D42 2.78058 0.00000 0.00000 0.00000 0.00001 2.78059 D43 0.00095 0.00000 -0.00002 -0.00002 -0.00004 0.00092 D44 3.13977 0.00000 -0.00001 -0.00002 -0.00003 3.13974 D45 3.13762 0.00000 -0.00002 -0.00003 -0.00004 3.13758 D46 -0.00675 0.00000 -0.00002 -0.00002 -0.00004 -0.00678 D47 -1.27214 0.00000 0.00004 -0.00020 -0.00016 -1.27230 D48 2.72831 -0.00001 0.00007 -0.00018 -0.00011 2.72820 D49 2.94133 -0.00001 0.00000 -0.00023 -0.00023 2.94110 D50 0.65860 -0.00001 0.00002 -0.00020 -0.00018 0.65841 D51 0.87636 0.00000 0.00007 -0.00022 -0.00015 0.87621 D52 -1.40638 0.00000 0.00010 -0.00020 -0.00010 -1.40648 D53 2.05578 0.00000 -0.00013 -0.00006 -0.00019 2.05560 D54 -2.08483 0.00000 -0.00018 -0.00009 -0.00027 -2.08510 D55 -0.07340 0.00000 -0.00025 -0.00006 -0.00032 -0.07371 D56 -1.94885 0.00000 -0.00016 -0.00014 -0.00030 -1.94914 D57 0.19372 0.00000 -0.00021 -0.00017 -0.00038 0.19335 D58 2.20516 -0.00001 -0.00029 -0.00014 -0.00043 2.20473 D59 -2.83992 0.00000 0.00001 -0.00001 0.00000 -2.83992 D60 -0.75089 0.00000 -0.00001 -0.00004 -0.00005 -0.75094 D61 1.28195 0.00000 -0.00004 -0.00004 -0.00008 1.28187 D62 1.16164 0.00000 0.00001 0.00006 0.00007 1.16171 D63 -3.03251 0.00000 -0.00001 0.00003 0.00001 -3.03249 D64 -0.99967 0.00000 -0.00004 0.00003 -0.00001 -0.99968 D65 1.04722 0.00000 0.00017 -0.00022 -0.00005 1.04717 D66 -3.13635 0.00000 0.00018 -0.00023 -0.00005 -3.13640 D67 -1.04047 0.00000 0.00020 -0.00020 -0.00001 -1.04047 D68 -1.09671 0.00000 0.00024 -0.00025 -0.00001 -1.09672 D69 1.00291 0.00000 0.00025 -0.00025 -0.00001 1.00290 D70 3.09879 0.00000 0.00027 -0.00023 0.00004 3.09883 D71 -3.10474 0.00000 0.00023 -0.00021 0.00002 -3.10472 D72 -1.00512 0.00000 0.00024 -0.00022 0.00002 -1.00510 D73 1.09076 0.00000 0.00026 -0.00019 0.00007 1.09083 D74 3.08282 0.00000 -0.00006 -0.00011 -0.00016 3.08265 D75 -1.11480 0.00000 -0.00004 -0.00010 -0.00014 -1.11494 D76 0.98913 0.00000 -0.00002 -0.00009 -0.00010 0.98903 D77 1.00383 0.00000 -0.00003 -0.00007 -0.00010 1.00372 D78 3.08940 0.00000 -0.00002 -0.00007 -0.00008 3.08931 D79 -1.08985 0.00000 0.00000 -0.00005 -0.00005 -1.08990 D80 -1.01582 0.00000 -0.00001 -0.00009 -0.00010 -1.01592 D81 1.06975 0.00000 0.00001 -0.00009 -0.00008 1.06967 D82 -3.10951 0.00000 0.00003 -0.00007 -0.00004 -3.10955 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004541 0.001800 NO RMS Displacement 0.000962 0.001200 YES Predicted change in Energy=-3.526487D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060046 -0.365207 -0.125258 2 8 0 0.042660 -0.263611 1.307419 3 6 0 1.304107 -0.244927 1.810622 4 6 0 1.323853 -0.142684 3.287526 5 6 0 2.567759 -0.119583 3.937025 6 6 0 2.649377 -0.028655 5.317733 7 6 0 1.478967 0.043558 6.098734 8 6 0 0.230497 0.021015 5.447206 9 6 0 0.157262 -0.070097 4.064488 10 1 0 -0.810688 -0.088212 3.575995 11 1 0 -0.681284 0.080394 6.037374 12 7 0 1.555782 0.188113 7.477415 13 1 0 0.736079 -0.089955 8.000917 14 1 0 2.416412 -0.121084 7.909916 15 1 0 3.620792 -0.008557 5.806658 16 1 0 3.467690 -0.177718 3.333249 17 8 0 2.294634 -0.306938 1.105090 18 6 0 -1.543314 -0.259811 -0.467119 19 7 0 -1.764287 -0.380982 -1.905384 20 6 0 -1.340171 0.811409 -2.663994 21 6 0 -0.218815 0.523988 -3.666548 22 1 0 -0.531243 -0.221886 -4.404514 23 1 0 0.066007 1.438685 -4.201639 24 1 0 0.669410 0.134479 -3.157796 25 1 0 -2.204425 1.242005 -3.191648 26 1 0 -1.006635 1.589553 -1.963122 27 6 0 -3.116960 -0.834043 -2.239698 28 6 0 -3.235650 -1.361584 -3.670267 29 1 0 -4.248237 -1.741664 -3.848614 30 1 0 -3.042467 -0.580833 -4.413852 31 1 0 -2.521964 -2.174991 -3.838262 32 1 0 -3.372976 -1.644864 -1.548017 33 1 0 -3.869179 -0.035114 -2.079881 34 1 0 -2.063954 -1.081114 0.037068 35 1 0 -1.945923 0.680933 -0.044583 36 1 0 0.535004 0.430174 -0.584259 37 1 0 0.347954 -1.323507 -0.461257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439942 0.000000 3 C 2.371289 1.358238 0.000000 4 C 3.689415 2.361546 1.480570 0.000000 5 C 4.844361 3.648520 2.476715 1.403455 0.000000 6 C 6.089367 4.788820 3.762492 2.427294 1.386103 7 C 6.424463 5.011391 4.301361 2.821638 2.425916 8 C 5.593383 4.153810 3.801067 2.426200 2.786254 9 C 4.205744 2.766227 2.534902 1.403522 2.414372 10 H 3.786748 2.430104 2.759250 2.154635 3.397828 11 H 6.209873 4.797386 4.681137 3.410573 3.873982 12 N 7.792156 6.368865 5.688884 4.209322 3.695015 13 H 8.169718 6.731560 6.218233 4.750191 4.457706 14 H 8.411685 7.017690 6.201124 4.749804 3.975772 15 H 6.990236 5.754236 4.625062 3.411736 2.148658 16 H 4.943819 3.980225 2.646507 2.144610 1.085265 17 O 2.657380 2.261459 1.217688 2.394247 2.851238 18 C 1.525798 2.379982 3.646386 4.725646 6.026365 19 N 2.464454 3.687945 4.821022 6.046462 7.277960 20 C 3.077064 4.340508 5.303795 6.589985 7.727362 21 C 3.654670 5.042720 5.736716 7.154258 8.123638 22 H 4.307505 5.740843 6.480506 7.912972 8.899188 23 H 4.459462 5.766115 6.365118 7.756964 8.655913 24 H 3.158810 4.526525 5.023143 6.484388 7.348793 25 H 4.072375 5.249559 6.288360 7.506384 8.685945 26 H 2.845147 3.902778 4.790197 6.000093 7.106981 27 C 3.746383 4.784416 6.024781 7.123834 8.424868 28 C 4.862542 6.060546 7.203920 8.407477 9.648473 29 H 5.770525 6.868851 8.068191 9.193988 10.474022 30 H 5.228133 6.507810 7.599317 8.863857 10.070976 31 H 4.808614 6.058771 7.090407 8.348499 9.517620 32 H 3.825869 4.661325 5.925824 6.906463 8.228275 33 H 4.294066 5.179623 6.476336 7.469151 8.811610 34 H 2.134132 2.592282 3.897248 4.787835 6.130822 35 H 2.158112 2.583512 3.855087 4.740541 6.071849 36 H 1.094257 2.074171 2.604369 3.992639 4.987619 37 H 1.094394 2.084417 2.690538 4.049703 5.071672 6 7 8 9 10 6 C 0.000000 7 C 1.408913 0.000000 8 C 2.422852 1.408430 0.000000 9 C 2.789799 2.428576 1.387651 0.000000 10 H 3.874177 3.409413 2.144161 1.084381 0.000000 11 H 3.409263 2.161436 1.087735 2.148974 2.470539 12 N 2.430466 1.388365 2.430236 3.697377 4.571390 13 H 3.296050 2.046462 2.605641 3.978806 4.687475 14 H 2.604271 2.046042 3.295960 4.460232 5.403529 15 H 1.087704 2.162276 3.409426 3.877497 4.961877 16 H 2.151751 3.413486 3.871399 3.391935 4.286194 17 O 4.236703 5.071947 4.818941 3.658208 3.974448 18 C 7.148189 7.234407 6.180980 4.843905 4.112537 19 N 8.472188 8.646666 7.628981 6.279201 5.571407 20 C 8.962709 9.237020 8.299596 6.949232 6.326700 21 C 9.447181 9.923407 9.138675 7.762943 7.292430 22 H 10.231117 10.697178 9.884110 8.498298 7.986519 23 H 9.972228 10.490021 9.753823 8.403190 7.974435 24 H 8.705255 9.292309 8.616936 7.243309 6.898132 25 H 9.878438 10.065528 9.058116 7.742783 7.036545 26 H 8.306375 8.576820 7.674879 6.359337 5.790951 27 C 9.540129 9.561495 8.427639 7.144712 6.300591 28 C 10.825636 10.937798 9.851603 8.544368 7.746627 29 H 11.598853 11.616266 10.467969 9.209764 8.347183 30 H 11.287415 11.460703 10.407449 9.076418 8.310305 31 H 10.732278 10.939530 9.930681 8.605945 7.890141 32 H 9.274664 9.212216 8.043216 6.814887 5.936664 33 H 9.859833 9.772339 8.571321 7.346204 6.430095 34 H 7.156017 7.110625 5.979029 4.709147 3.883367 35 H 7.097515 7.062327 5.944076 4.676740 3.871553 36 H 6.286064 6.760395 6.052992 4.690822 4.403104 37 H 6.353732 6.795700 6.060649 4.699975 4.378105 11 12 13 14 15 11 H 0.000000 12 N 2.662664 0.000000 13 H 2.427639 1.011578 0.000000 14 H 3.625289 1.011605 1.683084 0.000000 15 H 4.309176 2.663527 3.625323 2.426290 0.000000 16 H 4.959123 4.578574 5.408930 4.696197 2.483910 17 O 5.773521 6.434089 7.073091 6.808453 4.894127 18 C 6.570181 8.539359 8.771096 9.266790 8.129662 19 N 8.029519 9.969134 10.221121 10.671733 9.413467 20 C 8.756844 10.565189 10.902458 11.260063 9.850657 21 C 9.725058 11.289371 11.722563 11.890124 10.235615 22 H 10.447340 12.070791 12.470694 12.662701 11.025105 23 H 10.355713 11.839918 12.316173 12.435717 10.719003 24 H 9.294001 10.672218 11.161168 11.207656 9.438885 25 H 9.425718 11.361283 11.648785 12.101854 10.791968 26 H 8.148089 9.881991 10.253773 10.588692 9.183491 27 C 8.676327 10.830587 10.966758 11.581933 10.527231 28 C 10.141124 12.232342 12.393877 12.945473 11.775126 29 H 10.666575 12.872048 12.960823 13.612746 12.575753 30 H 10.735015 12.772525 12.986334 13.486511 12.214146 31 H 10.295779 12.257929 12.455055 12.908361 11.638358 32 H 8.231639 10.445615 10.511147 11.193365 10.280153 33 H 8.721574 10.991903 11.083045 11.803054 10.876482 34 H 6.266144 8.370913 8.499734 9.109175 8.170366 35 H 6.241006 8.311754 8.515719 9.107538 8.105599 36 H 6.741493 8.129647 8.603268 8.717487 7.110443 37 H 6.727739 8.171068 8.560413 8.706369 7.192171 16 17 18 19 20 16 H 0.000000 17 O 2.521399 0.000000 18 C 6.289650 4.147759 0.000000 19 N 7.406630 5.054035 1.460177 0.000000 20 C 7.749892 5.354297 2.452557 1.475520 0.000000 21 C 7.942283 5.456774 3.550350 2.511803 1.531393 22 H 8.710131 6.192620 4.065563 2.791301 2.179787 23 H 8.423701 6.014595 4.406977 3.454556 2.176043 24 H 7.075415 4.583491 3.505903 2.785161 2.177267 25 H 8.761437 6.411139 3.180499 2.117140 1.100349 26 H 7.155024 4.889680 2.438482 2.111961 1.099079 27 C 8.651365 6.383635 2.438881 1.465181 2.458560 28 C 9.766552 7.382435 3.786563 2.498260 3.054067 29 H 10.656482 8.331073 4.576790 3.434765 4.047018 30 H 10.127301 7.682342 4.234055 2.822428 2.810366 31 H 9.554875 7.150242 3.998784 2.743823 3.419668 32 H 8.530767 6.399283 2.536607 2.076774 3.378014 33 H 9.118769 6.943379 2.839214 2.140243 2.730141 34 H 6.502309 4.553823 1.095358 2.086409 3.376572 35 H 6.438496 4.503327 1.107082 2.150171 2.691705 36 H 4.931232 2.548241 2.192990 2.773100 2.826113 37 H 5.044191 2.697483 2.169880 2.726796 3.501383 21 22 23 24 25 21 C 0.000000 22 H 1.094775 0.000000 23 H 1.097322 1.776333 0.000000 24 H 1.095212 1.767164 1.776135 0.000000 25 H 2.164192 2.532500 2.492715 3.080047 0.000000 26 H 2.158182 3.076963 2.486821 2.520637 1.750648 27 C 3.504197 3.427403 4.375589 4.014665 2.459452 28 C 3.557625 3.025202 4.361743 4.213114 2.840982 29 H 4.626291 4.053985 5.371401 5.308521 3.675738 30 H 3.122837 2.536765 3.712964 3.983388 2.349220 31 H 3.552249 2.845739 4.459629 3.997694 3.492106 32 H 4.375023 4.273159 5.326968 4.700887 3.521511 33 H 4.019361 4.071930 4.707401 4.667917 2.374545 34 H 4.438204 4.776518 5.371476 4.376768 3.980103 35 H 4.015740 4.671766 4.680082 4.102521 3.207124 36 H 3.174515 4.019504 3.784507 2.593953 3.868077 37 H 3.742774 4.187581 4.658289 3.082269 4.533379 26 27 28 29 30 26 H 0.000000 27 C 3.225490 0.000000 28 C 4.073336 1.529351 0.000000 29 H 5.015982 2.166143 1.096175 0.000000 30 H 3.855032 2.190116 1.095359 1.766607 0.000000 31 H 4.470365 2.169693 1.095080 1.779859 1.773010 32 H 4.029061 1.096083 2.145472 2.463372 3.074802 33 H 3.293529 1.108901 2.165689 2.486848 2.535485 34 H 3.500164 2.520621 3.898187 4.506212 4.584589 35 H 2.321346 2.912904 4.356703 5.063623 4.678139 36 H 2.371090 4.204232 5.191500 6.184843 5.337248 37 H 3.546326 3.925310 4.810552 5.724860 5.260184 31 32 33 34 35 31 H 0.000000 32 H 2.500096 0.000000 33 H 3.079929 1.766462 0.000000 34 H 4.052718 2.131630 2.972276 0.000000 35 H 4.783318 3.115465 2.890342 1.767882 0.000000 36 H 5.169186 4.528457 4.674420 3.069955 2.551300 37 H 4.512829 3.889684 4.697245 2.474748 3.074617 36 37 36 H 0.000000 37 H 1.767912 0.000000 Stoichiometry C13H20N2O2 Framework group C1[X(C13H20N2O2)] Deg. of freedom 105 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 -1.321606 0.430017 -0.224697 2 8 0 0.039245 -0.021739 -0.092665 3 6 0 0.997100 0.924334 -0.272303 4 6 0 2.366098 0.380352 -0.123936 5 6 0 3.451712 1.253943 -0.291171 6 6 0 4.756141 0.801688 -0.167838 7 6 0 5.017701 -0.550282 0.130156 8 6 0 3.928454 -1.427109 0.298650 9 6 0 2.625456 -0.966518 0.173635 10 1 0 1.796228 -1.652966 0.304217 11 1 0 4.115549 -2.472638 0.533241 12 7 0 6.320300 -0.996939 0.307046 13 1 0 6.470161 -1.990638 0.191321 14 1 0 7.044282 -0.441360 -0.129449 15 1 0 5.587196 1.491436 -0.297046 16 1 0 3.247505 2.294310 -0.522983 17 8 0 0.734742 2.085843 -0.526922 18 6 0 -2.213697 -0.758686 0.120583 19 7 0 -3.626759 -0.414980 -0.010720 20 6 0 -4.115180 0.469284 1.064771 21 6 0 -4.607320 1.827108 0.555579 22 1 0 -5.434835 1.706937 -0.151041 23 1 0 -4.954821 2.450434 1.389141 24 1 0 -3.805297 2.364026 0.037924 25 1 0 -4.923711 -0.031546 1.618137 26 1 0 -3.312333 0.628588 1.798280 27 6 0 -4.480660 -1.583836 -0.237395 28 6 0 -5.861061 -1.219997 -0.786054 29 1 0 -6.435633 -2.130168 -0.993553 30 1 0 -6.440933 -0.620574 -0.075947 31 1 0 -5.764706 -0.647709 -1.714710 32 1 0 -3.974212 -2.224826 -0.968176 33 1 0 -4.600160 -2.190217 0.683303 34 1 0 -1.983736 -1.567124 -0.581809 35 1 0 -1.949545 -1.127903 1.130302 36 1 0 -1.481781 1.283574 0.441023 37 1 0 -1.504724 0.767172 -1.249633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3514033 0.1451148 0.1347847 Standard basis: 6-31G(d) (6D, 7F) There are 295 symmetry adapted cartesian basis functions of A symmetry. There are 295 symmetry adapted basis functions of A symmetry. 295 basis functions, 556 primitive gaussians, 295 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1155.8529469477 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 295 RedAO= T EigKep= 4.09D-04 NBF= 295 NBsUse= 295 1.00D-06 EigRej= -1.00D+00 NBFU= 295 Initial guess from the checkpoint file: "/scratch/webmo-13362/379051/Gau-18341.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000052 0.000005 -0.000004 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=966372062. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -767.386812655 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0096 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 -0.000005377 -0.000009998 0.000024957 2 8 0.000000224 0.000011888 -0.000025176 3 6 -0.000003519 -0.000003227 0.000039556 4 6 -0.000002858 -0.000004197 -0.000051060 5 6 0.000013293 -0.000000197 0.000015023 6 6 0.000013271 -0.000000119 -0.000000863 7 6 0.000002465 0.000001774 0.000008899 8 6 -0.000009788 -0.000001314 -0.000002678 9 6 -0.000011870 0.000002499 0.000019723 10 1 -0.000003219 -0.000001321 -0.000003032 11 1 -0.000001575 -0.000000928 -0.000000788 12 7 -0.000001689 -0.000000964 -0.000000330 13 1 0.000000025 -0.000001912 0.000000764 14 1 0.000001854 -0.000000117 -0.000000230 15 1 0.000001197 0.000001930 -0.000000857 16 1 0.000001293 0.000002422 -0.000002879 17 8 0.000005099 0.000002004 -0.000014184 18 6 0.000006315 -0.000005749 -0.000003221 19 7 -0.000016558 0.000011432 -0.000003570 20 6 -0.000001903 -0.000009815 0.000009242 21 6 0.000002869 0.000001494 -0.000001461 22 1 -0.000001725 0.000000052 -0.000000523 23 1 -0.000003785 0.000004012 0.000000633 24 1 0.000000704 0.000001264 -0.000000261 25 1 -0.000005415 -0.000000218 -0.000003140 26 1 -0.000000327 0.000002343 0.000001651 27 6 0.000013876 -0.000003999 0.000002935 28 6 -0.000004326 -0.000002972 -0.000003520 29 1 -0.000001139 -0.000001864 0.000000125 30 1 0.000001979 0.000002563 0.000000227 31 1 0.000004894 -0.000001380 -0.000000108 32 1 -0.000001439 -0.000001010 -0.000000405 33 1 -0.000002101 -0.000000023 -0.000002640 34 1 0.000003294 -0.000001659 0.000004157 35 1 -0.000000142 0.000000715 -0.000001166 36 1 0.000001527 0.000006638 -0.000002189 37 1 0.000004576 -0.000000047 -0.000003609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051060 RMS 0.000008781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022508 RMS 0.000004372 Search for a local minimum. Step number 15 out of a maximum of 193 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 6 7 8 9 10 11 12 13 14 15 DE= -7.49D-08 DEPred=-3.53D-08 R= 2.12D+00 Trust test= 2.12D+00 RLast= 2.42D-03 DXMaxT set to 2.06D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00125 0.00267 0.00298 0.00344 0.00452 Eigenvalues --- 0.00707 0.00979 0.01978 0.02050 0.02109 Eigenvalues --- 0.02364 0.02579 0.02736 0.02812 0.02825 Eigenvalues --- 0.02827 0.02835 0.02837 0.02838 0.02842 Eigenvalues --- 0.04046 0.04174 0.04625 0.04981 0.05398 Eigenvalues --- 0.05429 0.05444 0.05472 0.05491 0.05557 Eigenvalues --- 0.05610 0.05623 0.05763 0.06779 0.09200 Eigenvalues --- 0.09613 0.09886 0.11234 0.12892 0.13048 Eigenvalues --- 0.13147 0.13608 0.15618 0.15814 0.15930 Eigenvalues --- 0.15998 0.15998 0.16000 0.16004 0.16005 Eigenvalues --- 0.16012 0.16080 0.16102 0.16231 0.19810 Eigenvalues --- 0.20240 0.21911 0.22017 0.22259 0.22922 Eigenvalues --- 0.23594 0.24385 0.24745 0.25011 0.25338 Eigenvalues --- 0.26017 0.28288 0.28587 0.28937 0.30054 Eigenvalues --- 0.30743 0.31782 0.31824 0.31848 0.31895 Eigenvalues --- 0.31950 0.32009 0.32065 0.32077 0.32151 Eigenvalues --- 0.32174 0.32423 0.32503 0.32761 0.33204 Eigenvalues --- 0.33250 0.33306 0.33337 0.34521 0.36332 Eigenvalues --- 0.37180 0.39365 0.39615 0.44402 0.44428 Eigenvalues --- 0.46881 0.49592 0.50254 0.50471 0.51365 Eigenvalues --- 0.56177 0.56429 0.57803 0.61934 0.99328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-7.12189686D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.52813 -0.46744 -0.13820 0.06737 0.01014 Iteration 1 RMS(Cart)= 0.00103692 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72110 -0.00002 -0.00005 -0.00001 -0.00006 2.72104 R2 2.88334 0.00000 -0.00002 0.00002 0.00000 2.88334 R3 2.06785 0.00001 0.00000 0.00002 0.00002 2.06786 R4 2.06811 0.00000 -0.00002 0.00000 -0.00001 2.06809 R5 2.56670 0.00000 -0.00004 0.00002 -0.00002 2.56668 R6 2.79787 -0.00002 -0.00009 -0.00001 -0.00010 2.79777 R7 2.30110 0.00001 0.00004 0.00000 0.00004 2.30114 R8 2.65215 0.00002 -0.00001 0.00003 0.00002 2.65217 R9 2.65227 0.00002 0.00001 0.00002 0.00004 2.65231 R10 2.61936 0.00000 0.00002 0.00000 0.00002 2.61937 R11 2.05085 0.00000 -0.00001 0.00001 0.00000 2.05085 R12 2.66246 0.00001 0.00000 0.00001 0.00001 2.66247 R13 2.05546 0.00000 -0.00001 0.00001 0.00000 2.05546 R14 2.66155 0.00001 -0.00001 0.00002 0.00000 2.66155 R15 2.62363 0.00000 0.00001 0.00000 0.00002 2.62364 R16 2.62228 0.00000 0.00002 -0.00001 0.00002 2.62230 R17 2.05552 0.00000 -0.00001 0.00001 0.00000 2.05552 R18 2.04918 0.00000 -0.00002 0.00002 0.00000 2.04918 R19 1.91160 0.00000 0.00000 0.00000 0.00000 1.91161 R20 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 R21 2.75933 0.00000 0.00004 0.00001 0.00005 2.75938 R22 2.06993 0.00000 -0.00002 0.00001 -0.00001 2.06992 R23 2.09208 0.00000 -0.00001 0.00001 0.00000 2.09208 R24 2.78833 -0.00001 0.00000 -0.00001 -0.00002 2.78831 R25 2.76879 -0.00001 -0.00001 0.00000 -0.00001 2.76878 R26 2.89391 0.00000 -0.00003 0.00003 -0.00001 2.89391 R27 2.07936 0.00000 -0.00001 0.00001 0.00000 2.07936 R28 2.07696 0.00000 0.00000 0.00001 0.00001 2.07697 R29 2.06883 0.00000 -0.00001 0.00001 0.00000 2.06883 R30 2.07364 0.00000 -0.00001 0.00001 0.00000 2.07364 R31 2.06965 0.00000 -0.00001 0.00001 0.00000 2.06965 R32 2.89005 0.00000 0.00000 0.00001 0.00001 2.89006 R33 2.07130 0.00000 -0.00001 0.00000 -0.00001 2.07129 R34 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 R35 2.07147 0.00000 -0.00001 0.00001 0.00000 2.07147 R36 2.06993 0.00000 0.00000 0.00000 0.00000 2.06993 R37 2.06940 0.00000 -0.00001 0.00001 0.00000 2.06940 A1 1.86230 0.00000 0.00001 0.00000 0.00002 1.86231 A2 1.90422 0.00000 0.00002 -0.00003 -0.00001 1.90420 A3 1.91841 0.00000 0.00004 0.00001 0.00005 1.91846 A4 1.96540 0.00000 -0.00009 0.00002 -0.00006 1.96534 A5 1.93276 0.00000 0.00002 0.00001 0.00003 1.93279 A6 1.88070 0.00000 0.00000 -0.00002 -0.00002 1.88068 A7 2.02175 0.00001 0.00000 0.00001 0.00001 2.02177 A8 1.96373 0.00000 0.00002 0.00000 0.00003 1.96376 A9 2.14138 -0.00001 -0.00002 -0.00001 -0.00003 2.14134 A10 2.17808 0.00001 0.00000 0.00001 0.00001 2.17808 A11 2.06530 0.00000 0.00002 0.00001 0.00003 2.06533 A12 2.14682 0.00000 0.00000 0.00000 0.00001 2.14683 A13 2.07106 -0.00001 -0.00002 -0.00001 -0.00003 2.07103 A14 2.11093 0.00000 0.00001 0.00001 0.00002 2.11095 A15 2.06759 0.00000 0.00002 -0.00002 0.00001 2.06760 A16 2.10466 0.00000 -0.00003 0.00001 -0.00002 2.10464 A17 2.10205 0.00000 0.00001 -0.00001 0.00000 2.10205 A18 2.09619 0.00000 -0.00003 0.00001 -0.00002 2.09617 A19 2.08493 0.00000 0.00002 0.00000 0.00002 2.08496 A20 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A21 2.10579 0.00000 -0.00001 0.00000 -0.00001 2.10579 A22 2.10607 0.00000 0.00001 -0.00001 0.00000 2.10607 A23 2.10456 0.00000 -0.00001 0.00000 0.00000 2.10456 A24 2.08424 0.00000 0.00004 0.00000 0.00003 2.08427 A25 2.09438 0.00000 -0.00003 0.00000 -0.00003 2.09435 A26 2.10731 0.00000 0.00002 0.00000 0.00002 2.10733 A27 2.08484 0.00000 0.00000 -0.00001 0.00000 2.08484 A28 2.09103 0.00000 -0.00002 0.00001 -0.00001 2.09102 A29 2.02689 0.00000 -0.00001 -0.00001 -0.00001 2.02688 A30 2.02618 0.00000 -0.00001 -0.00001 -0.00002 2.02615 A31 1.96504 0.00000 0.00000 -0.00001 -0.00001 1.96504 A32 1.94129 0.00001 -0.00003 0.00005 0.00002 1.94131 A33 1.88298 -0.00001 0.00007 -0.00006 0.00001 1.88299 A34 1.90362 0.00000 0.00002 -0.00001 0.00001 1.90363 A35 1.89572 0.00000 0.00000 0.00001 0.00001 1.89573 A36 1.97297 0.00000 -0.00004 0.00000 -0.00004 1.97293 A37 1.86357 0.00000 -0.00001 0.00001 0.00000 1.86357 A38 1.97780 0.00000 0.00000 -0.00001 -0.00001 1.97779 A39 1.97156 0.00001 -0.00001 0.00005 0.00004 1.97160 A40 1.98006 -0.00001 0.00001 -0.00001 0.00000 1.98006 A41 1.97728 0.00001 -0.00001 0.00002 0.00001 1.97729 A42 1.91454 0.00000 0.00000 -0.00002 -0.00002 1.91452 A43 1.90870 0.00000 0.00000 0.00001 0.00000 1.90871 A44 1.91202 0.00000 -0.00003 -0.00002 -0.00005 1.91198 A45 1.90513 0.00000 0.00006 0.00001 0.00007 1.90520 A46 1.84117 0.00000 -0.00002 0.00000 -0.00002 1.84115 A47 1.93928 0.00000 -0.00006 0.00000 -0.00005 1.93923 A48 1.93141 0.00000 0.00002 -0.00002 0.00000 1.93142 A49 1.93531 0.00000 0.00003 0.00002 0.00005 1.93536 A50 1.88945 0.00000 0.00002 -0.00001 0.00001 1.88946 A51 1.87787 0.00000 -0.00001 0.00000 -0.00001 1.87786 A52 1.88859 0.00000 -0.00001 0.00000 0.00000 1.88858 A53 1.97333 0.00000 0.00000 -0.00001 -0.00001 1.97332 A54 1.87590 0.00000 0.00000 0.00001 0.00001 1.87591 A55 1.95044 0.00000 0.00000 0.00001 0.00001 1.95045 A56 1.89335 0.00000 0.00000 -0.00001 -0.00001 1.89334 A57 1.90783 0.00000 0.00001 -0.00001 -0.00001 1.90782 A58 1.85831 0.00000 0.00000 0.00001 0.00000 1.85831 A59 1.92142 0.00000 -0.00003 0.00004 0.00000 1.92142 A60 1.95567 0.00000 0.00004 -0.00003 0.00001 1.95568 A61 1.92745 0.00000 0.00000 -0.00002 -0.00002 1.92743 A62 1.87508 0.00000 0.00001 0.00001 0.00001 1.87510 A63 1.89602 0.00000 -0.00001 0.00002 0.00001 1.89602 A64 1.88637 0.00000 -0.00001 0.00000 -0.00001 1.88636 D1 -3.06686 -0.00001 -0.00049 -0.00065 -0.00114 -3.06801 D2 -0.93901 -0.00001 -0.00058 -0.00064 -0.00122 -0.94023 D3 1.11967 -0.00001 -0.00055 -0.00067 -0.00121 1.11846 D4 -3.11995 0.00000 -0.00003 -0.00008 -0.00012 -3.12007 D5 -1.04253 0.00000 -0.00001 -0.00008 -0.00009 -1.04262 D6 0.97547 0.00000 0.00003 -0.00011 -0.00009 0.97538 D7 1.07450 0.00000 -0.00001 -0.00006 -0.00008 1.07442 D8 -3.13127 0.00000 0.00002 -0.00006 -0.00005 -3.13132 D9 -1.11327 0.00000 0.00005 -0.00010 -0.00004 -1.11331 D10 -1.03257 0.00000 0.00003 -0.00006 -0.00003 -1.03260 D11 1.04485 0.00000 0.00006 -0.00006 -0.00001 1.04485 D12 3.06285 0.00000 0.00009 -0.00009 0.00000 3.06285 D13 -3.13891 0.00000 0.00002 0.00004 0.00006 -3.13885 D14 0.00240 0.00000 -0.00003 0.00006 0.00003 0.00243 D15 3.13678 0.00000 -0.00020 -0.00017 -0.00037 3.13641 D16 -0.00309 0.00000 -0.00022 -0.00018 -0.00040 -0.00349 D17 -0.00452 0.00000 -0.00015 -0.00018 -0.00033 -0.00485 D18 3.13880 0.00000 -0.00017 -0.00020 -0.00036 3.13843 D19 -3.13862 0.00000 0.00001 0.00000 0.00000 -3.13862 D20 -0.00028 0.00000 0.00001 0.00000 0.00002 -0.00026 D21 0.00132 0.00000 0.00002 0.00001 0.00003 0.00136 D22 3.13967 0.00000 0.00003 0.00001 0.00004 3.13971 D23 3.13847 0.00000 0.00001 0.00001 0.00002 3.13849 D24 -0.00036 0.00000 0.00000 0.00001 0.00001 -0.00035 D25 -0.00140 0.00000 -0.00001 -0.00001 -0.00001 -0.00141 D26 -3.14023 0.00000 -0.00001 0.00000 -0.00002 -3.14025 D27 -0.00076 0.00000 -0.00001 -0.00001 -0.00002 -0.00078 D28 -3.13812 0.00000 0.00000 -0.00001 -0.00001 -3.13812 D29 -3.13904 0.00000 -0.00002 -0.00001 -0.00003 -3.13907 D30 0.00679 0.00000 -0.00001 -0.00001 -0.00002 0.00677 D31 0.00024 0.00000 -0.00002 0.00000 -0.00002 0.00022 D32 -3.09674 0.00000 0.00000 -0.00001 -0.00001 -3.09675 D33 3.13763 0.00000 -0.00003 0.00000 -0.00003 3.13760 D34 0.04064 0.00000 0.00000 -0.00001 -0.00002 0.04063 D35 -0.00032 0.00000 0.00004 0.00000 0.00004 -0.00028 D36 -3.13701 0.00000 0.00004 0.00001 0.00005 -3.13697 D37 3.09665 0.00000 0.00001 0.00002 0.00003 3.09668 D38 -0.04004 0.00000 0.00002 0.00002 0.00004 -0.04000 D39 -2.77630 0.00000 0.00001 0.00004 0.00006 -2.77625 D40 -0.40653 0.00000 -0.00001 0.00001 0.00000 -0.40653 D41 0.41082 0.00000 0.00004 0.00003 0.00007 0.41088 D42 2.78059 0.00000 0.00002 -0.00001 0.00001 2.78060 D43 0.00092 0.00000 -0.00002 0.00000 -0.00002 0.00089 D44 3.13974 0.00000 -0.00002 0.00000 -0.00002 3.13972 D45 3.13758 0.00000 -0.00003 -0.00001 -0.00003 3.13755 D46 -0.00678 0.00000 -0.00002 -0.00001 -0.00003 -0.00681 D47 -1.27230 0.00000 -0.00016 0.00005 -0.00012 -1.27241 D48 2.72820 0.00000 -0.00018 0.00003 -0.00015 2.72805 D49 2.94110 0.00000 -0.00024 0.00009 -0.00014 2.94096 D50 0.65841 0.00000 -0.00025 0.00007 -0.00017 0.65824 D51 0.87621 0.00000 -0.00020 0.00008 -0.00012 0.87609 D52 -1.40648 0.00000 -0.00021 0.00006 -0.00015 -1.40663 D53 2.05560 0.00000 -0.00005 -0.00021 -0.00026 2.05533 D54 -2.08510 0.00000 -0.00009 -0.00024 -0.00033 -2.08543 D55 -0.07371 0.00000 -0.00012 -0.00024 -0.00036 -0.07407 D56 -1.94914 0.00000 -0.00005 -0.00016 -0.00021 -1.94935 D57 0.19335 0.00000 -0.00009 -0.00018 -0.00028 0.19307 D58 2.20473 0.00000 -0.00012 -0.00019 -0.00031 2.20442 D59 -2.83992 0.00000 -0.00004 0.00013 0.00009 -2.83983 D60 -0.75094 0.00000 -0.00005 0.00013 0.00008 -0.75086 D61 1.28187 0.00000 -0.00006 0.00015 0.00009 1.28196 D62 1.16171 0.00000 -0.00005 0.00011 0.00006 1.16177 D63 -3.03249 0.00000 -0.00006 0.00011 0.00005 -3.03244 D64 -0.99968 0.00000 -0.00006 0.00013 0.00006 -0.99962 D65 1.04717 0.00000 -0.00005 -0.00003 -0.00008 1.04709 D66 -3.13640 0.00000 -0.00005 -0.00005 -0.00009 -3.13649 D67 -1.04047 0.00000 -0.00002 -0.00004 -0.00006 -1.04053 D68 -1.09672 0.00000 -0.00002 0.00000 -0.00002 -1.09674 D69 1.00290 0.00000 -0.00002 -0.00002 -0.00004 1.00286 D70 3.09883 0.00000 0.00001 -0.00002 -0.00001 3.09882 D71 -3.10472 0.00000 -0.00001 0.00000 -0.00001 -3.10473 D72 -1.00510 0.00000 -0.00001 -0.00002 -0.00003 -1.00513 D73 1.09083 0.00000 0.00001 -0.00001 0.00000 1.09083 D74 3.08265 0.00000 -0.00009 0.00005 -0.00004 3.08262 D75 -1.11494 0.00000 -0.00008 0.00006 -0.00002 -1.11496 D76 0.98903 0.00000 -0.00006 0.00002 -0.00004 0.98899 D77 1.00372 0.00000 -0.00009 0.00004 -0.00004 1.00368 D78 3.08931 0.00000 -0.00007 0.00005 -0.00002 3.08929 D79 -1.08990 0.00000 -0.00005 0.00001 -0.00004 -1.08994 D80 -1.01592 0.00000 -0.00008 0.00005 -0.00003 -1.01595 D81 1.06967 0.00000 -0.00007 0.00006 -0.00001 1.06966 D82 -3.10955 0.00000 -0.00005 0.00002 -0.00003 -3.10958 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004851 0.001800 NO RMS Displacement 0.001037 0.001200 YES Predicted change in Energy=-1.888368D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060017 -0.364657 -0.125280 2 8 0 0.042708 -0.262925 1.307356 3 6 0 1.304132 -0.245168 1.810622 4 6 0 1.323916 -0.142799 3.287465 5 6 0 2.567805 -0.121046 3.937069 6 6 0 2.649438 -0.030072 5.317781 7 6 0 1.479058 0.043571 6.098700 8 6 0 0.230602 0.022426 5.447093 9 6 0 0.157356 -0.068765 4.064372 10 1 0 -0.810590 -0.085811 3.575829 11 1 0 -0.681164 0.082962 6.037161 12 7 0 1.555957 0.188167 7.477379 13 1 0 0.735913 -0.088951 8.000852 14 1 0 2.416212 -0.121992 7.909940 15 1 0 3.620853 -0.011040 5.806744 16 1 0 3.467721 -0.180252 3.333375 17 8 0 2.294642 -0.308049 1.105108 18 6 0 -1.543327 -0.259795 -0.467116 19 7 0 -1.764307 -0.380990 -1.905402 20 6 0 -1.340797 0.811647 -2.663949 21 6 0 -0.219095 0.524921 -3.666309 22 1 0 -0.530958 -0.221212 -4.404254 23 1 0 0.065185 1.439770 -4.201425 24 1 0 0.669333 0.136024 -3.157448 25 1 0 -2.205226 1.241648 -3.191803 26 1 0 -1.007954 1.590047 -1.963023 27 6 0 -3.116743 -0.834718 -2.239743 28 6 0 -3.235129 -1.362322 -3.670319 29 1 0 -4.247511 -1.742941 -3.848685 30 1 0 -3.042330 -0.581477 -4.413906 31 1 0 -2.521004 -2.175348 -3.838286 32 1 0 -3.372381 -1.645667 -1.548078 33 1 0 -3.869370 -0.036167 -2.079956 34 1 0 -2.063665 -1.081287 0.037062 35 1 0 -1.946278 0.680797 -0.044569 36 1 0 0.534693 0.430950 -0.584353 37 1 0 0.348349 -1.322794 -0.461281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439912 0.000000 3 C 2.371265 1.358228 0.000000 4 C 3.689352 2.361516 1.480519 0.000000 5 C 4.844323 3.648511 2.476701 1.403467 0.000000 6 C 6.089335 4.788817 3.762482 2.427323 1.386112 7 C 6.424432 5.011389 4.301346 2.821674 2.425927 8 C 5.593356 4.153812 3.801051 2.426237 2.786266 9 C 4.205709 2.766221 2.534877 1.403542 2.414375 10 H 3.786730 2.430115 2.759239 2.154650 3.397836 11 H 6.209820 4.797362 4.681100 3.410593 3.873991 12 N 7.792138 6.368877 5.688878 4.209366 3.695031 13 H 8.169671 6.731544 6.218216 4.750227 4.457712 14 H 8.411620 7.017656 6.201094 4.749823 3.975763 15 H 6.990190 5.754221 4.625041 3.411751 2.148650 16 H 4.943808 3.980240 2.646528 2.144624 1.085265 17 O 2.657343 2.261448 1.217708 2.394222 2.851244 18 C 1.525797 2.379972 3.646413 4.725637 6.026400 19 N 2.464490 3.687961 4.821059 6.046464 7.277997 20 C 3.077163 4.340513 5.304177 6.590219 7.727905 21 C 3.654524 5.042479 5.736727 7.154139 8.123758 22 H 4.307202 5.740499 6.480187 7.912601 8.898878 23 H 4.459439 5.765965 6.365432 7.757087 8.656462 24 H 3.158588 4.526179 5.022947 6.484067 7.348636 25 H 4.072555 5.249703 6.288917 7.506827 8.686747 26 H 2.845479 3.902919 4.791049 6.000666 7.108092 27 C 3.746397 4.784453 6.024713 7.123780 8.424751 28 C 4.862508 6.060540 7.203725 8.407312 9.648169 29 H 5.770487 6.868856 8.067950 9.193796 10.473635 30 H 5.228147 6.507824 7.599316 8.863840 10.070968 31 H 4.808479 6.058680 7.089952 8.348113 9.516946 32 H 3.825846 4.661363 5.925541 6.906250 8.227826 33 H 4.294163 5.179735 6.476527 7.469324 8.811868 34 H 2.134132 2.592329 3.897008 4.787649 6.130468 35 H 2.158117 2.583481 3.855426 4.740773 6.072342 36 H 1.094266 2.074144 2.604818 3.992873 4.988136 37 H 1.094388 2.084422 2.690045 4.049347 5.071061 6 7 8 9 10 6 C 0.000000 7 C 1.408918 0.000000 8 C 2.422859 1.408432 0.000000 9 C 2.789804 2.428581 1.387659 0.000000 10 H 3.874183 3.409414 2.144161 1.084382 0.000000 11 H 3.409281 2.161457 1.087733 2.148961 2.470504 12 N 2.430473 1.388373 2.430247 3.697393 4.571400 13 H 3.296046 2.046462 2.605653 3.978820 4.687484 14 H 2.604253 2.046035 3.295961 4.460230 5.403524 15 H 1.087701 2.162292 3.409438 3.877500 4.961880 16 H 2.151745 3.413488 3.871411 3.391947 4.286216 17 O 4.236716 5.071960 4.818953 3.658209 3.974458 18 C 7.148222 7.234416 6.180966 4.843882 4.112491 19 N 8.472229 8.646694 7.628997 6.279210 5.571410 20 C 8.963173 9.237182 8.299468 6.949093 6.326245 21 C 9.447242 9.923247 9.138317 7.762578 7.291874 22 H 10.230807 10.696837 9.883743 8.497920 7.986129 23 H 9.972667 10.490043 9.753467 8.402832 7.973711 24 H 8.705051 9.291958 8.616468 7.242841 6.897565 25 H 9.879172 10.065922 9.058161 7.742806 7.036192 26 H 8.307310 8.577190 7.674716 6.359174 5.790193 27 C 9.540046 9.561507 8.427744 7.144808 6.300801 28 C 10.825385 10.937725 9.851702 8.544454 7.746905 29 H 11.598530 11.616181 10.468118 9.209896 8.347569 30 H 11.287427 11.460739 10.407502 9.076457 8.310369 31 H 10.731693 10.939277 9.930751 8.606004 7.890550 32 H 9.274291 9.212122 8.043410 6.815076 5.937201 33 H 9.860092 9.772536 8.571445 7.346316 6.430125 34 H 7.155724 7.110531 5.979154 4.709284 3.883818 35 H 7.097938 7.062488 5.943955 4.676592 3.871015 36 H 6.286483 6.760554 6.052908 4.690708 4.402720 37 H 6.353243 6.795499 6.060723 4.700064 4.378530 11 12 13 14 15 11 H 0.000000 12 N 2.662706 0.000000 13 H 2.427702 1.011578 0.000000 14 H 3.625333 1.011605 1.683081 0.000000 15 H 4.309208 2.663551 3.625336 2.426295 0.000000 16 H 4.959132 4.578575 5.408923 4.696170 2.483875 17 O 5.773513 6.434107 7.073113 6.808461 4.894122 18 C 6.570116 8.539393 8.771009 9.266715 8.129695 19 N 8.029494 9.969187 10.221069 10.671681 9.413502 20 C 8.756450 10.565342 10.902374 11.260281 9.851265 21 C 9.724514 11.289199 11.722266 11.890033 10.235780 22 H 10.446925 12.070461 12.470329 12.662347 11.024799 23 H 10.355029 11.839907 12.315942 12.435900 10.719659 24 H 9.293411 10.671850 11.160766 11.207374 9.438741 25 H 9.425449 11.361680 11.648875 12.102309 10.792880 26 H 8.147456 9.882313 10.253726 10.589211 9.184695 27 C 8.676482 10.830646 10.966718 11.581780 10.527089 28 C 10.141339 12.232322 12.393824 12.945211 11.774769 29 H 10.666897 12.872029 12.960775 13.612418 12.575290 30 H 10.735055 12.772599 12.986297 13.486438 12.214135 31 H 10.296088 12.257736 12.454948 12.907873 11.637578 32 H 8.232051 10.445590 10.511113 11.193011 10.279627 33 H 8.721608 10.992141 11.083055 11.803132 10.876769 34 H 6.266416 8.370872 8.499665 9.108883 8.169970 35 H 6.240622 8.311921 8.515600 9.107689 8.106136 36 H 6.741206 8.129788 8.603286 8.717733 7.110968 37 H 6.727986 8.170903 8.560389 8.706051 7.191531 16 17 18 19 20 16 H 0.000000 17 O 2.521433 0.000000 18 C 6.289727 4.147796 0.000000 19 N 7.406701 5.054064 1.460202 0.000000 20 C 7.750717 5.354990 2.452566 1.475512 0.000000 21 C 7.942636 5.457026 3.550240 2.511802 1.531390 22 H 8.709881 6.192304 4.065395 2.791226 2.179748 23 H 8.424663 6.015367 4.406914 3.454552 2.176042 24 H 7.075436 4.583472 3.505769 2.785234 2.177299 25 H 8.762538 6.412005 3.180623 2.117118 1.100349 26 H 7.156638 4.891148 2.438498 2.111960 1.099085 27 C 8.651194 6.383454 2.438931 1.465174 2.458546 28 C 9.766127 7.382043 3.786591 2.498252 3.054082 29 H 10.655927 8.330590 4.576827 3.434757 4.047036 30 H 10.127296 7.682288 4.234105 2.822433 2.810402 31 H 9.553950 7.149432 3.998748 2.743784 3.419663 32 H 8.530125 6.398731 2.536644 2.076774 3.378001 33 H 9.119091 6.943601 2.839321 2.140248 2.730113 34 H 6.501829 4.553400 1.095353 2.086432 3.376566 35 H 6.439200 4.503884 1.107081 2.150164 2.691632 36 H 4.932020 2.549081 2.192952 2.773053 2.826148 37 H 5.043342 2.696541 2.169894 2.726867 3.501543 21 22 23 24 25 21 C 0.000000 22 H 1.094776 0.000000 23 H 1.097321 1.776341 0.000000 24 H 1.095209 1.767156 1.776129 0.000000 25 H 2.164156 2.532424 2.492660 3.080044 0.000000 26 H 2.158235 3.076978 2.486897 2.520738 1.750640 27 C 3.504293 3.427503 4.375632 4.014834 2.459385 28 C 3.557831 3.025448 4.361865 4.213419 2.840834 29 H 4.626510 4.054267 5.371538 5.308829 3.675622 30 H 3.123087 2.537099 3.713117 3.983709 2.349056 31 H 3.552437 2.845918 4.459744 3.998028 3.491922 32 H 4.375108 4.273230 5.327009 4.701058 3.521459 33 H 4.019433 4.072050 4.707413 4.668025 2.374529 34 H 4.438165 4.776423 5.371453 4.376759 3.980156 35 H 4.015528 4.671574 4.679902 4.102220 3.207287 36 H 3.174190 4.019027 3.784358 2.593439 3.868227 37 H 3.742760 4.187327 4.658393 3.082288 4.533526 26 27 28 29 30 26 H 0.000000 27 C 3.225375 0.000000 28 C 4.073285 1.529356 0.000000 29 H 5.015900 2.166148 1.096176 0.000000 30 H 3.855000 2.190126 1.095359 1.766617 0.000000 31 H 4.470361 2.169685 1.095080 1.779863 1.773005 32 H 4.028962 1.096079 2.145467 2.463352 3.074802 33 H 3.293318 1.108902 2.165687 2.486859 2.535484 34 H 3.500127 2.520637 3.898203 4.506217 4.584618 35 H 2.321132 2.912999 4.356781 5.063741 4.678224 36 H 2.371497 4.204190 5.191394 6.184750 5.337189 37 H 3.546749 3.925304 4.810490 5.724767 5.260181 31 32 33 34 35 31 H 0.000000 32 H 2.500091 0.000000 33 H 3.079921 1.766461 0.000000 34 H 4.052709 2.131650 2.972308 0.000000 35 H 4.783321 3.115565 2.890523 1.767875 0.000000 36 H 5.168960 4.528392 4.674484 3.069932 2.551276 37 H 4.512671 3.889628 4.697305 2.474770 3.074628 36 37 36 H 0.000000 37 H 1.767905 0.000000 Stoichiometry C13H20N2O2 Framework group C1[X(C13H20N2O2)] Deg. of freedom 105 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 -1.321590 0.430205 -0.224021 2 8 0 0.039230 -0.021547 -0.091975 3 6 0 0.997111 0.924367 -0.272230 4 6 0 2.366067 0.380408 -0.123890 5 6 0 3.451731 1.253753 -0.292177 6 6 0 4.756167 0.801469 -0.168918 7 6 0 5.017698 -0.550289 0.130084 8 6 0 3.928423 -1.426871 0.299679 9 6 0 2.625422 -0.966256 0.174707 10 1 0 1.796180 -1.652528 0.306129 11 1 0 4.115461 -2.472222 0.535098 12 7 0 6.320324 -0.996924 0.306885 13 1 0 6.470050 -1.990727 0.191864 14 1 0 7.044189 -0.441752 -0.130320 15 1 0 5.587227 1.491051 -0.298962 16 1 0 3.247570 2.293962 -0.524736 17 8 0 0.734747 2.085782 -0.527365 18 6 0 -2.213708 -0.758730 0.120383 19 7 0 -3.626789 -0.414975 -0.010860 20 6 0 -4.115386 0.468447 1.065232 21 6 0 -4.607169 1.826780 0.557062 22 1 0 -5.434445 1.707282 -0.149953 23 1 0 -4.954904 2.449410 1.391044 24 1 0 -3.804933 2.364087 0.040147 25 1 0 -4.924202 -0.032718 1.617878 26 1 0 -3.312760 0.626925 1.799168 27 6 0 -4.480653 -1.583646 -0.238587 28 6 0 -5.860934 -1.219366 -0.787270 29 1 0 -6.435467 -2.129371 -0.995610 30 1 0 -6.440958 -0.620477 -0.076836 31 1 0 -5.764349 -0.646356 -1.715457 32 1 0 -3.974073 -2.224100 -0.969740 33 1 0 -4.600371 -2.190716 0.681629 34 1 0 -1.983642 -1.566721 -0.582481 35 1 0 -1.949702 -1.128585 1.129906 36 1 0 -1.481957 1.283327 0.442225 37 1 0 -1.504545 0.768021 -1.248762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3513552 0.1451111 0.1347886 Standard basis: 6-31G(d) (6D, 7F) There are 295 symmetry adapted cartesian basis functions of A symmetry. There are 295 symmetry adapted basis functions of A symmetry. 295 basis functions, 556 primitive gaussians, 295 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1155.8511469099 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 295 RedAO= T EigKep= 4.09D-04 NBF= 295 NBsUse= 295 1.00D-06 EigRej= -1.00D+00 NBFU= 295 Initial guess from the checkpoint file: "/scratch/webmo-13362/379051/Gau-18341.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000093 0.000003 0.000001 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=966372062. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -767.386812723 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0096 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 -0.000002452 -0.000001972 0.000005503 2 8 -0.000010921 0.000009589 -0.000010537 3 6 0.000024625 -0.000007458 -0.000003444 4 6 -0.000007659 0.000000425 -0.000006903 5 6 0.000009072 0.000002568 0.000016950 6 6 0.000006655 -0.000000712 -0.000010810 7 6 0.000005054 0.000003090 0.000012568 8 6 -0.000007010 -0.000002250 -0.000015324 9 6 -0.000003492 0.000000259 0.000017953 10 1 -0.000002362 -0.000001186 -0.000003333 11 1 -0.000000557 -0.000001690 0.000003022 12 7 -0.000002053 -0.000002124 -0.000006512 13 1 -0.000000078 -0.000001503 0.000001089 14 1 0.000001701 0.000000217 0.000000713 15 1 0.000001027 0.000001609 0.000001891 16 1 0.000000808 0.000001744 -0.000004391 17 8 -0.000014057 0.000002779 0.000001495 18 6 -0.000002900 -0.000004427 -0.000015313 19 7 -0.000009428 0.000010684 0.000008891 20 6 -0.000005139 -0.000007380 0.000011045 21 6 0.000002114 0.000000437 -0.000002548 22 1 -0.000000057 0.000000578 -0.000002284 23 1 -0.000003841 0.000004565 -0.000000295 24 1 0.000000622 0.000001153 0.000002639 25 1 -0.000004247 0.000000704 -0.000002151 26 1 0.000003687 0.000001284 -0.000000797 27 6 0.000008970 -0.000003024 0.000002159 28 6 -0.000001795 -0.000004329 -0.000001537 29 1 -0.000000620 -0.000001104 -0.000000476 30 1 0.000001190 0.000002769 0.000000506 31 1 0.000004274 -0.000002039 -0.000000418 32 1 -0.000001127 -0.000002128 0.000001181 33 1 -0.000000987 0.000000158 -0.000001718 34 1 0.000002509 -0.000005090 0.000004787 35 1 0.000000889 0.000000370 0.000000376 36 1 0.000003717 0.000005037 -0.000002353 37 1 0.000003866 -0.000001601 -0.000001624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024625 RMS 0.000005970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013301 RMS 0.000003217 Search for a local minimum. Step number 16 out of a maximum of 193 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 6 7 8 9 10 11 12 13 14 15 16 DE= -6.82D-08 DEPred=-1.89D-08 R= 3.61D+00 Trust test= 3.61D+00 RLast= 2.37D-03 DXMaxT set to 2.06D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00128 0.00267 0.00296 0.00312 0.00382 Eigenvalues --- 0.00624 0.00972 0.01978 0.02050 0.02084 Eigenvalues --- 0.02386 0.02578 0.02736 0.02816 0.02826 Eigenvalues --- 0.02830 0.02835 0.02837 0.02838 0.02843 Eigenvalues --- 0.04045 0.04161 0.04643 0.05000 0.05393 Eigenvalues --- 0.05426 0.05445 0.05473 0.05482 0.05554 Eigenvalues --- 0.05598 0.05625 0.05786 0.06820 0.09211 Eigenvalues --- 0.09605 0.09886 0.11276 0.12860 0.13041 Eigenvalues --- 0.13130 0.13420 0.15750 0.15830 0.15902 Eigenvalues --- 0.15996 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16009 0.16040 0.16107 0.16478 0.19407 Eigenvalues --- 0.19820 0.21469 0.21940 0.22124 0.22963 Eigenvalues --- 0.23821 0.24397 0.24825 0.24984 0.25594 Eigenvalues --- 0.26000 0.28095 0.28427 0.29011 0.30051 Eigenvalues --- 0.30796 0.31719 0.31833 0.31852 0.31895 Eigenvalues --- 0.31948 0.32011 0.32064 0.32083 0.32149 Eigenvalues --- 0.32189 0.32402 0.32519 0.32595 0.33205 Eigenvalues --- 0.33249 0.33306 0.33377 0.34149 0.36702 Eigenvalues --- 0.37387 0.39585 0.41008 0.44403 0.44428 Eigenvalues --- 0.47885 0.49533 0.50275 0.51299 0.51671 Eigenvalues --- 0.56007 0.56188 0.56447 0.59592 1.01992 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.64689057D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.83077 -1.06061 0.12298 0.12050 -0.01365 Iteration 1 RMS(Cart)= 0.00084841 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72104 0.00000 -0.00004 0.00000 -0.00003 2.72100 R2 2.88334 0.00000 0.00001 -0.00001 0.00000 2.88334 R3 2.06786 0.00001 0.00002 0.00001 0.00003 2.06789 R4 2.06809 0.00000 0.00000 0.00000 0.00000 2.06810 R5 2.56668 0.00001 0.00001 0.00000 0.00001 2.56669 R6 2.79777 0.00001 -0.00005 0.00002 -0.00003 2.79775 R7 2.30114 -0.00001 0.00001 -0.00001 0.00000 2.30114 R8 2.65217 0.00001 0.00003 0.00000 0.00003 2.65220 R9 2.65231 0.00001 0.00004 -0.00001 0.00003 2.65234 R10 2.61937 0.00000 0.00000 -0.00001 0.00000 2.61937 R11 2.05085 0.00000 0.00001 0.00000 0.00001 2.05086 R12 2.66247 0.00001 0.00002 0.00000 0.00002 2.66248 R13 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 R14 2.66155 0.00001 0.00002 0.00000 0.00002 2.66157 R15 2.62364 0.00000 0.00000 -0.00001 -0.00001 2.62364 R16 2.62230 -0.00001 0.00000 -0.00001 -0.00001 2.62229 R17 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R18 2.04918 0.00000 0.00001 -0.00001 0.00001 2.04919 R19 1.91161 0.00000 0.00000 0.00000 0.00000 1.91161 R20 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 R21 2.75938 -0.00001 0.00001 -0.00004 -0.00002 2.75936 R22 2.06992 0.00000 0.00000 0.00000 0.00001 2.06992 R23 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 R24 2.78831 -0.00001 -0.00002 -0.00001 -0.00003 2.78829 R25 2.76878 -0.00001 -0.00002 -0.00001 -0.00003 2.76875 R26 2.89391 0.00000 0.00001 0.00000 0.00001 2.89392 R27 2.07936 0.00000 0.00001 0.00000 0.00001 2.07937 R28 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 R29 2.06883 0.00000 0.00000 0.00000 0.00000 2.06883 R30 2.07364 0.00000 0.00000 0.00000 0.00000 2.07364 R31 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R32 2.89006 0.00000 0.00001 0.00000 0.00001 2.89008 R33 2.07129 0.00000 0.00000 0.00000 0.00000 2.07129 R34 2.09552 0.00000 0.00001 0.00000 0.00000 2.09552 R35 2.07147 0.00000 0.00001 -0.00001 0.00000 2.07147 R36 2.06993 0.00000 0.00000 0.00000 0.00001 2.06994 R37 2.06940 0.00000 0.00001 0.00000 0.00001 2.06941 A1 1.86231 -0.00001 0.00000 -0.00003 -0.00003 1.86229 A2 1.90420 0.00000 -0.00001 0.00001 0.00000 1.90420 A3 1.91846 0.00000 0.00002 0.00001 0.00003 1.91850 A4 1.96534 0.00000 0.00000 0.00000 0.00000 1.96534 A5 1.93279 0.00000 0.00000 0.00001 0.00002 1.93281 A6 1.88068 0.00000 -0.00002 0.00000 -0.00002 1.88066 A7 2.02177 0.00000 0.00002 -0.00004 -0.00002 2.02174 A8 1.96376 0.00000 0.00002 -0.00001 0.00001 1.96377 A9 2.14134 -0.00001 -0.00004 0.00000 -0.00004 2.14131 A10 2.17808 0.00001 0.00002 0.00001 0.00003 2.17811 A11 2.06533 0.00000 0.00001 -0.00001 0.00000 2.06533 A12 2.14683 0.00000 0.00001 0.00000 0.00002 2.14684 A13 2.07103 0.00000 -0.00003 0.00001 -0.00002 2.07101 A14 2.11095 0.00000 0.00002 0.00000 0.00001 2.11096 A15 2.06760 0.00000 -0.00001 -0.00001 -0.00003 2.06757 A16 2.10464 0.00000 0.00000 0.00001 0.00001 2.10465 A17 2.10205 0.00000 -0.00001 0.00000 -0.00001 2.10205 A18 2.09617 0.00000 0.00000 0.00001 0.00001 2.09617 A19 2.08496 0.00000 0.00001 -0.00001 0.00000 2.08496 A20 2.07045 0.00000 0.00000 0.00000 0.00000 2.07046 A21 2.10579 0.00000 0.00000 0.00000 0.00001 2.10579 A22 2.10607 0.00000 0.00000 0.00000 -0.00001 2.10606 A23 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A24 2.08427 0.00000 0.00001 -0.00002 -0.00001 2.08427 A25 2.09435 0.00000 -0.00001 0.00001 0.00000 2.09435 A26 2.10733 0.00000 0.00001 0.00000 0.00001 2.10733 A27 2.08484 0.00000 -0.00001 -0.00001 -0.00002 2.08482 A28 2.09102 0.00000 0.00000 0.00001 0.00001 2.09103 A29 2.02688 0.00000 0.00000 0.00000 0.00000 2.02688 A30 2.02615 0.00000 -0.00001 0.00001 0.00000 2.02615 A31 1.96504 0.00000 0.00000 0.00000 0.00000 1.96503 A32 1.94131 0.00000 0.00003 -0.00002 0.00000 1.94131 A33 1.88299 0.00000 -0.00004 0.00001 -0.00003 1.88296 A34 1.90363 0.00000 0.00000 -0.00001 0.00000 1.90363 A35 1.89573 0.00000 0.00002 0.00002 0.00004 1.89576 A36 1.97293 0.00000 -0.00001 -0.00001 -0.00002 1.97291 A37 1.86357 0.00000 0.00000 0.00001 0.00001 1.86358 A38 1.97779 0.00000 0.00000 0.00001 0.00001 1.97780 A39 1.97160 0.00001 0.00006 -0.00001 0.00006 1.97166 A40 1.98006 0.00000 0.00001 0.00001 0.00002 1.98008 A41 1.97729 0.00000 0.00003 0.00001 0.00004 1.97733 A42 1.91452 0.00000 -0.00001 0.00000 0.00000 1.91452 A43 1.90871 0.00000 0.00000 0.00001 0.00001 1.90872 A44 1.91198 0.00000 -0.00002 0.00000 -0.00003 1.91195 A45 1.90520 -0.00001 0.00000 -0.00003 -0.00003 1.90518 A46 1.84115 0.00000 0.00000 0.00001 0.00001 1.84116 A47 1.93923 0.00000 0.00000 0.00001 0.00001 1.93924 A48 1.93142 0.00000 -0.00002 -0.00001 -0.00003 1.93138 A49 1.93536 0.00000 0.00002 -0.00001 0.00001 1.93537 A50 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A51 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A52 1.88858 0.00000 0.00001 0.00000 0.00001 1.88859 A53 1.97332 -0.00001 0.00000 -0.00002 -0.00002 1.97330 A54 1.87591 0.00000 0.00001 0.00001 0.00002 1.87593 A55 1.95045 0.00000 0.00001 -0.00001 -0.00001 1.95045 A56 1.89334 0.00000 0.00000 0.00002 0.00002 1.89336 A57 1.90782 0.00000 -0.00002 0.00001 -0.00001 1.90781 A58 1.85831 0.00000 0.00000 0.00000 0.00001 1.85832 A59 1.92142 0.00000 0.00001 -0.00001 0.00000 1.92142 A60 1.95568 0.00000 -0.00002 0.00000 -0.00002 1.95566 A61 1.92743 0.00000 -0.00001 0.00001 0.00000 1.92743 A62 1.87510 0.00000 0.00001 0.00000 0.00001 1.87510 A63 1.89602 0.00000 0.00002 0.00000 0.00002 1.89604 A64 1.88636 0.00000 0.00000 0.00000 0.00000 1.88636 D1 -3.06801 -0.00001 -0.00062 -0.00042 -0.00104 -3.06905 D2 -0.94023 0.00000 -0.00062 -0.00044 -0.00106 -0.94129 D3 1.11846 0.00000 -0.00064 -0.00043 -0.00106 1.11740 D4 -3.12007 0.00000 -0.00010 -0.00007 -0.00016 -3.12023 D5 -1.04262 0.00000 -0.00008 -0.00005 -0.00013 -1.04276 D6 0.97538 0.00000 -0.00010 -0.00004 -0.00014 0.97524 D7 1.07442 0.00000 -0.00009 -0.00005 -0.00014 1.07428 D8 -3.13132 0.00000 -0.00008 -0.00004 -0.00011 -3.13143 D9 -1.11331 0.00000 -0.00009 -0.00002 -0.00012 -1.11343 D10 -1.03260 0.00000 -0.00007 -0.00006 -0.00013 -1.03273 D11 1.04485 0.00000 -0.00005 -0.00005 -0.00010 1.04475 D12 3.06285 0.00000 -0.00007 -0.00003 -0.00010 3.06275 D13 -3.13885 0.00000 0.00004 0.00003 0.00007 -3.13878 D14 0.00243 0.00000 0.00004 0.00004 0.00008 0.00250 D15 3.13641 0.00000 -0.00012 -0.00003 -0.00015 3.13626 D16 -0.00349 0.00000 -0.00013 -0.00004 -0.00017 -0.00365 D17 -0.00485 0.00000 -0.00011 -0.00005 -0.00016 -0.00501 D18 3.13843 0.00000 -0.00012 -0.00005 -0.00017 3.13826 D19 -3.13862 0.00000 0.00000 0.00000 0.00000 -3.13862 D20 -0.00026 0.00000 0.00001 0.00000 0.00001 -0.00025 D21 0.00136 0.00000 0.00001 0.00000 0.00001 0.00137 D22 3.13971 0.00000 0.00002 0.00000 0.00002 3.13973 D23 3.13849 0.00000 0.00000 0.00001 0.00001 3.13849 D24 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D25 -0.00141 0.00000 -0.00001 0.00000 -0.00001 -0.00142 D26 -3.14025 0.00000 -0.00001 0.00000 -0.00001 -3.14026 D27 -0.00078 0.00000 -0.00001 -0.00001 -0.00001 -0.00079 D28 -3.13812 0.00000 0.00000 -0.00001 -0.00001 -3.13813 D29 -3.13907 0.00000 -0.00001 -0.00001 -0.00002 -3.13908 D30 0.00677 0.00000 -0.00001 -0.00001 -0.00001 0.00676 D31 0.00022 0.00000 -0.00001 0.00001 0.00000 0.00022 D32 -3.09675 0.00000 -0.00002 0.00001 -0.00001 -3.09676 D33 3.13760 0.00000 -0.00001 0.00001 -0.00001 3.13759 D34 0.04063 0.00000 -0.00002 0.00001 -0.00001 0.04061 D35 -0.00028 0.00000 0.00001 0.00000 0.00001 -0.00027 D36 -3.13697 0.00000 0.00002 0.00000 0.00002 -3.13695 D37 3.09668 0.00000 0.00002 -0.00001 0.00002 3.09670 D38 -0.04000 0.00000 0.00003 -0.00001 0.00002 -0.03998 D39 -2.77625 0.00000 0.00003 0.00000 0.00004 -2.77621 D40 -0.40653 0.00000 0.00002 0.00002 0.00004 -0.40649 D41 0.41088 0.00000 0.00002 0.00001 0.00003 0.41091 D42 2.78060 0.00000 0.00001 0.00002 0.00003 2.78063 D43 0.00089 0.00000 -0.00001 0.00000 -0.00001 0.00088 D44 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D45 3.13755 0.00000 -0.00001 0.00000 -0.00001 3.13753 D46 -0.00681 0.00000 -0.00001 0.00000 -0.00001 -0.00682 D47 -1.27241 0.00000 -0.00015 0.00006 -0.00009 -1.27250 D48 2.72805 0.00000 -0.00021 0.00004 -0.00018 2.72787 D49 2.94096 0.00000 -0.00013 0.00005 -0.00008 2.94088 D50 0.65824 0.00000 -0.00020 0.00003 -0.00017 0.65807 D51 0.87609 0.00000 -0.00014 0.00003 -0.00011 0.87598 D52 -1.40663 0.00000 -0.00020 0.00001 -0.00019 -1.40683 D53 2.05533 0.00000 -0.00003 0.00001 -0.00002 2.05531 D54 -2.08543 0.00000 -0.00004 0.00001 -0.00003 -2.08546 D55 -0.07407 0.00000 -0.00005 0.00003 -0.00002 -0.07410 D56 -1.94935 0.00000 0.00006 0.00002 0.00008 -1.94927 D57 0.19307 0.00000 0.00005 0.00003 0.00007 0.19314 D58 2.20442 0.00000 0.00004 0.00004 0.00008 2.20451 D59 -2.83983 0.00000 0.00013 0.00006 0.00019 -2.83965 D60 -0.75086 0.00000 0.00013 0.00008 0.00021 -0.75065 D61 1.28196 0.00000 0.00015 0.00008 0.00023 1.28219 D62 1.16177 0.00000 0.00007 0.00004 0.00011 1.16188 D63 -3.03244 0.00000 0.00007 0.00006 0.00013 -3.03231 D64 -0.99962 0.00000 0.00009 0.00006 0.00014 -0.99947 D65 1.04709 0.00000 -0.00003 -0.00004 -0.00007 1.04702 D66 -3.13649 0.00000 -0.00005 -0.00003 -0.00008 -3.13657 D67 -1.04053 0.00000 -0.00005 -0.00004 -0.00008 -1.04062 D68 -1.09674 0.00000 -0.00003 -0.00005 -0.00007 -1.09682 D69 1.00286 0.00000 -0.00004 -0.00004 -0.00009 1.00278 D70 3.09882 0.00000 -0.00004 -0.00005 -0.00009 3.09873 D71 -3.10473 0.00000 -0.00001 -0.00004 -0.00005 -3.10479 D72 -1.00513 0.00000 -0.00003 -0.00003 -0.00007 -1.00519 D73 1.09083 0.00000 -0.00003 -0.00004 -0.00007 1.09076 D74 3.08262 0.00000 -0.00002 0.00001 -0.00001 3.08261 D75 -1.11496 0.00000 -0.00001 0.00000 -0.00001 -1.11497 D76 0.98899 0.00000 -0.00004 0.00001 -0.00003 0.98897 D77 1.00368 0.00000 -0.00003 0.00000 -0.00003 1.00365 D78 3.08929 0.00000 -0.00003 -0.00001 -0.00003 3.08926 D79 -1.08994 0.00000 -0.00005 0.00000 -0.00005 -1.08999 D80 -1.01595 0.00000 -0.00002 -0.00002 -0.00004 -1.01600 D81 1.06966 0.00000 -0.00001 -0.00003 -0.00004 1.06961 D82 -3.10958 0.00000 -0.00004 -0.00002 -0.00006 -3.10964 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003975 0.001800 NO RMS Displacement 0.000848 0.001200 YES Predicted change in Energy=-8.403639D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059999 -0.364217 -0.125302 2 8 0 0.042704 -0.262316 1.307305 3 6 0 1.304123 -0.245464 1.810630 4 6 0 1.323931 -0.142948 3.287447 5 6 0 2.567822 -0.122262 3.937118 6 6 0 2.649489 -0.031212 5.317821 7 6 0 1.479136 0.043602 6.098685 8 6 0 0.230680 0.023546 5.447023 9 6 0 0.157402 -0.067741 4.064316 10 1 0 -0.810539 -0.083945 3.575726 11 1 0 -0.681052 0.085008 6.037051 12 7 0 1.556100 0.188271 7.477350 13 1 0 0.735785 -0.088060 8.000816 14 1 0 2.416059 -0.122613 7.909982 15 1 0 3.620900 -0.013022 5.806824 16 1 0 3.467701 -0.182355 3.333452 17 8 0 2.294590 -0.309173 1.105129 18 6 0 -1.543345 -0.259756 -0.467104 19 7 0 -1.764323 -0.380930 -1.905380 20 6 0 -1.341288 0.811902 -2.663856 21 6 0 -0.219485 0.525721 -3.666271 22 1 0 -0.531026 -0.220528 -4.404235 23 1 0 0.064324 1.440735 -4.201360 24 1 0 0.669147 0.137229 -3.157459 25 1 0 -2.205896 1.241597 -3.191681 26 1 0 -1.008730 1.590395 -1.962896 27 6 0 -3.116531 -0.835241 -2.239784 28 6 0 -3.234563 -1.362992 -3.670343 29 1 0 -4.246763 -1.744060 -3.848773 30 1 0 -3.042032 -0.582094 -4.413948 31 1 0 -2.520053 -2.175710 -3.838195 32 1 0 -3.371909 -1.646236 -1.548074 33 1 0 -3.869494 -0.036976 -2.080143 34 1 0 -2.063418 -1.081421 0.037075 35 1 0 -1.946545 0.680709 -0.044516 36 1 0 0.534504 0.431514 -0.584462 37 1 0 0.348618 -1.322268 -0.461245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439894 0.000000 3 C 2.371237 1.358234 0.000000 4 C 3.689319 2.361516 1.480504 0.000000 5 C 4.844300 3.648528 2.476705 1.403483 0.000000 6 C 6.089319 4.788839 3.762486 2.427345 1.386109 7 C 6.424427 5.011412 4.301349 2.821692 2.425926 8 C 5.593359 4.153832 3.801053 2.426250 2.786271 9 C 4.205718 2.766248 2.534888 1.403557 2.414389 10 H 3.786750 2.430139 2.759248 2.154657 3.397851 11 H 6.209840 4.797391 4.681108 3.410608 3.873998 12 N 7.792133 6.368898 5.688879 4.209382 3.695031 13 H 8.169660 6.731555 6.218215 4.750240 4.457709 14 H 8.411601 7.017669 6.201096 4.749841 3.975762 15 H 6.990170 5.754243 4.625046 3.411775 2.148652 16 H 4.943756 3.980235 2.646514 2.144625 1.085267 17 O 2.657269 2.261430 1.217709 2.394227 2.851273 18 C 1.525797 2.379933 3.646416 4.725629 6.026422 19 N 2.464484 3.687921 4.821042 6.046437 7.277993 20 C 3.077209 4.340449 5.304455 6.590382 7.728303 21 C 3.654571 5.042440 5.736946 7.154261 8.124069 22 H 4.307178 5.740435 6.480196 7.912576 8.898915 23 H 4.459547 5.765955 6.365877 7.757377 8.657095 24 H 3.158651 4.526166 5.023101 6.484138 7.348831 25 H 4.072615 5.249650 6.289252 7.507046 8.687247 26 H 2.845584 3.902853 4.791572 6.000990 7.108803 27 C 3.746369 4.784437 6.024605 7.123710 8.424626 28 C 4.862378 6.060440 7.203443 8.407093 9.647825 29 H 5.770373 6.868787 8.067650 9.193576 10.473247 30 H 5.228047 6.507733 7.599194 8.863745 10.070859 31 H 4.808217 6.058462 7.089386 8.347641 9.516229 32 H 3.825781 4.661330 5.925228 6.906015 8.227407 33 H 4.294268 5.179852 6.476719 7.469532 8.812136 34 H 2.134112 2.592328 3.896749 4.787461 6.130147 35 H 2.158113 2.583375 3.855672 4.740928 6.072699 36 H 1.094280 2.074138 2.605202 3.993104 4.988561 37 H 1.094389 2.084430 2.689593 4.049040 5.070550 6 7 8 9 10 6 C 0.000000 7 C 1.408926 0.000000 8 C 2.422876 1.408441 0.000000 9 C 2.789822 2.428587 1.387654 0.000000 10 H 3.874205 3.409428 2.144165 1.084385 0.000000 11 H 3.409296 2.161463 1.087734 2.148958 2.470513 12 N 2.430481 1.388370 2.430247 3.697391 4.571406 13 H 3.296052 2.046463 2.605657 3.978816 4.687489 14 H 2.604255 2.046033 3.295969 4.460235 5.403536 15 H 1.087701 2.162300 3.409455 3.877518 4.961902 16 H 2.151751 3.413497 3.871418 3.391957 4.286224 17 O 4.236743 5.071984 4.818971 3.658231 3.974469 18 C 7.148247 7.234431 6.180965 4.843880 4.112468 19 N 8.472229 8.646694 7.628989 6.279203 5.571394 20 C 8.963498 9.237272 8.299335 6.948967 6.325870 21 C 9.447492 9.923312 9.138215 7.762488 7.291609 22 H 10.230830 10.696814 9.883676 8.497860 7.986023 23 H 9.973189 10.490214 9.753328 8.402712 7.973274 24 H 8.705199 9.291988 8.616396 7.242784 6.897403 25 H 9.879596 10.066059 9.058022 7.742676 7.035757 26 H 8.307888 8.577361 7.674507 6.358975 5.789562 27 C 9.539960 9.561515 8.427831 7.144884 6.300968 28 C 10.825099 10.937612 9.851739 8.544474 7.747088 29 H 11.598215 11.616091 10.468227 9.209978 8.347863 30 H 11.287347 11.460711 10.407507 9.076447 8.310392 31 H 10.731061 10.938941 9.930687 8.605927 7.890764 32 H 9.273944 9.212009 8.043519 6.815174 5.937567 33 H 9.860377 9.772797 8.571658 7.346510 6.430262 34 H 7.155467 7.110448 5.979245 4.709380 3.884162 35 H 7.098240 7.062585 5.943835 4.676459 3.870576 36 H 6.286829 6.760714 6.052897 4.690693 4.402500 37 H 6.352828 6.795318 6.060756 4.700117 4.378838 11 12 13 14 15 11 H 0.000000 12 N 2.662701 0.000000 13 H 2.427705 1.011579 0.000000 14 H 3.625338 1.011607 1.683082 0.000000 15 H 4.309223 2.663564 3.625344 2.426299 0.000000 16 H 4.959141 4.578588 5.408932 4.696184 2.483891 17 O 5.773533 6.434130 7.073138 6.808494 4.894154 18 C 6.570118 8.539417 8.770951 9.266675 8.129728 19 N 8.029495 9.969194 10.221010 10.671629 9.413505 20 C 8.756145 10.565408 10.902266 11.260419 9.851712 21 C 9.724286 11.289237 11.722210 11.890167 10.236129 22 H 10.446833 12.070430 12.470271 12.662340 11.024848 23 H 10.354644 11.840031 12.315892 12.436210 10.720373 24 H 9.293265 10.671853 11.160748 11.207474 9.438950 25 H 9.425091 11.361793 11.648754 12.102498 10.793457 26 H 8.146945 9.882436 10.253590 10.589490 9.185476 27 C 8.676659 10.830686 10.966700 11.581673 10.526961 28 C 10.141529 12.232249 12.393751 12.944960 11.774399 29 H 10.667208 12.871993 12.960745 13.612150 12.574863 30 H 10.735113 12.772598 12.986237 13.486332 12.214036 31 H 10.296274 12.257447 12.454757 12.907365 11.636791 32 H 8.232378 10.445524 10.511059 11.192713 10.279167 33 H 8.721805 10.992428 11.083183 11.803309 10.877078 34 H 6.266674 8.370825 8.499616 9.108660 8.169636 35 H 6.240336 8.312009 8.515473 9.107781 8.106533 36 H 6.741074 8.129923 8.603341 8.717964 7.111399 37 H 6.728187 8.170742 8.560353 8.705798 7.191011 16 17 18 19 20 16 H 0.000000 17 O 2.521447 0.000000 18 C 6.289737 4.147783 0.000000 19 N 7.406677 5.054018 1.460190 0.000000 20 C 7.751298 5.355527 2.452549 1.475497 0.000000 21 C 7.943100 5.457461 3.550247 2.511827 1.531397 22 H 8.709941 6.192338 4.065382 2.791241 2.179760 23 H 8.425603 6.016235 4.406919 3.454553 2.176027 24 H 7.075730 4.583775 3.505813 2.785313 2.177310 25 H 8.763258 6.412631 3.180622 2.117109 1.100356 26 H 7.157679 4.892142 2.438497 2.111954 1.099086 27 C 8.650972 6.383214 2.438953 1.465158 2.458537 28 C 9.765622 7.381544 3.786566 2.498228 3.054123 29 H 10.655339 8.330027 4.576824 3.434736 4.047068 30 H 10.127123 7.682072 4.234093 2.822396 2.810441 31 H 9.552967 7.148510 3.998636 2.743745 3.419705 32 H 8.529508 6.398159 2.536625 2.076776 3.377992 33 H 9.119351 6.943773 2.839453 2.140231 2.730044 34 H 6.501361 4.552949 1.095357 2.086452 3.376563 35 H 6.439689 4.504306 1.107080 2.150139 2.691559 36 H 4.932599 2.549753 2.192962 2.772994 2.826158 37 H 5.042599 2.695681 2.169906 2.726934 3.501709 21 22 23 24 25 21 C 0.000000 22 H 1.094777 0.000000 23 H 1.097323 1.776343 0.000000 24 H 1.095210 1.767161 1.776139 0.000000 25 H 2.164149 2.532447 2.492591 3.080045 0.000000 26 H 2.158222 3.076976 2.486879 2.520703 1.750651 27 C 3.504277 3.427471 4.375578 4.014870 2.459394 28 C 3.557801 3.025382 4.361825 4.213391 2.840978 29 H 4.626465 4.054182 5.371472 5.308798 3.675739 30 H 3.122986 2.536922 3.713014 3.983596 2.349236 31 H 3.552450 2.845938 4.459772 3.998010 3.492086 32 H 4.375149 4.273279 5.327008 4.701170 3.521449 33 H 4.019327 4.071911 4.707240 4.667999 2.374409 34 H 4.438217 4.776463 5.371489 4.376879 3.980148 35 H 4.015453 4.671517 4.679806 4.102149 3.207258 36 H 3.174102 4.018853 3.784382 2.593269 3.868283 37 H 3.742994 4.187455 4.658698 3.082603 4.533677 26 27 28 29 30 26 H 0.000000 27 C 3.225399 0.000000 28 C 4.073353 1.529363 0.000000 29 H 5.015973 2.166155 1.096175 0.000000 30 H 3.855085 2.190120 1.095363 1.766626 0.000000 31 H 4.470390 2.169691 1.095084 1.779877 1.773010 32 H 4.028954 1.096081 2.145487 2.463363 3.074809 33 H 3.293334 1.108903 2.165685 2.486870 2.535448 34 H 3.500122 2.520662 3.898180 4.506208 4.584607 35 H 2.321036 2.913104 4.356871 5.063881 4.678323 36 H 2.371635 4.204142 5.191220 6.184607 5.337037 37 H 3.546964 3.925258 4.810317 5.724578 5.260060 31 32 33 34 35 31 H 0.000000 32 H 2.500131 0.000000 33 H 3.079922 1.766467 0.000000 34 H 4.052617 2.131634 2.972438 0.000000 35 H 4.783309 3.115609 2.890775 1.767886 0.000000 36 H 5.168627 4.528316 4.674584 3.069931 2.551321 37 H 4.512364 3.889534 4.697369 2.474722 3.074631 36 37 36 H 0.000000 37 H 1.767905 0.000000 Stoichiometry C13H20N2O2 Framework group C1[X(C13H20N2O2)] Deg. of freedom 105 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 -1.321586 0.430358 -0.223463 2 8 0 0.039203 -0.021408 -0.091348 3 6 0 0.997107 0.924372 -0.272237 4 6 0 2.366052 0.380431 -0.123882 5 6 0 3.451742 1.253613 -0.292979 6 6 0 4.756184 0.801345 -0.169752 7 6 0 5.017713 -0.550245 0.130050 8 6 0 3.928425 -1.426665 0.300477 9 6 0 2.625422 -0.966067 0.175520 10 1 0 1.796168 -1.652208 0.307581 11 1 0 4.115470 -2.471872 0.536534 12 7 0 6.320353 -0.996849 0.306811 13 1 0 6.469997 -1.990730 0.192356 14 1 0 7.044147 -0.441982 -0.130903 15 1 0 5.587250 1.490797 -0.300435 16 1 0 3.247563 2.293686 -0.526138 17 8 0 0.734711 2.085668 -0.527883 18 6 0 -2.213705 -0.758780 0.120236 19 7 0 -3.626773 -0.414989 -0.010914 20 6 0 -4.115497 0.467732 1.065675 21 6 0 -4.607266 1.826400 0.558369 22 1 0 -5.434428 1.707363 -0.148858 23 1 0 -4.955164 2.448407 1.392750 24 1 0 -3.804973 2.364114 0.041963 25 1 0 -4.924374 -0.033802 1.617913 26 1 0 -3.312956 0.625765 1.799804 27 6 0 -4.480624 -1.583470 -0.239568 28 6 0 -5.860749 -1.218760 -0.788378 29 1 0 -6.435285 -2.128597 -0.997434 30 1 0 -6.440901 -0.620280 -0.077699 31 1 0 -5.763886 -0.645155 -1.716173 32 1 0 -3.973894 -2.223525 -0.970968 33 1 0 -4.600629 -2.191073 0.680260 34 1 0 -1.983532 -1.566380 -0.583049 35 1 0 -1.949775 -1.129158 1.129586 36 1 0 -1.482117 1.283175 0.443156 37 1 0 -1.504373 0.768657 -1.248075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3513410 0.1451073 0.1347920 Standard basis: 6-31G(d) (6D, 7F) There are 295 symmetry adapted cartesian basis functions of A symmetry. There are 295 symmetry adapted basis functions of A symmetry. 295 basis functions, 556 primitive gaussians, 295 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1155.8502670714 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 295 RedAO= T EigKep= 4.09D-04 NBF= 295 NBsUse= 295 1.00D-06 EigRej= -1.00D+00 NBFU= 295 Initial guess from the checkpoint file: "/scratch/webmo-13362/379051/Gau-18341.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000080 0.000002 -0.000002 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=966372062. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -767.386812775 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0096 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 -0.000000704 -0.000000573 -0.000004031 2 8 -0.000007122 0.000006102 0.000002481 3 6 0.000019607 -0.000004937 -0.000015965 4 6 -0.000003152 0.000002159 0.000015736 5 6 0.000000726 0.000003172 0.000005144 6 6 -0.000000548 0.000000057 -0.000007127 7 6 0.000003214 0.000001923 0.000005973 8 6 -0.000001005 -0.000001714 -0.000009733 9 6 0.000002957 -0.000001927 0.000004244 10 1 -0.000000963 -0.000001064 -0.000001318 11 1 0.000000273 -0.000002089 0.000002576 12 7 -0.000000617 -0.000002775 -0.000004968 13 1 0.000000451 -0.000000861 0.000000360 14 1 0.000000797 0.000000704 0.000000343 15 1 0.000000762 0.000001376 0.000001612 16 1 0.000000528 0.000001638 -0.000002093 17 8 -0.000010492 0.000001662 0.000006841 18 6 -0.000002585 -0.000001351 -0.000011601 19 7 -0.000002106 0.000005088 0.000008161 20 6 -0.000004592 -0.000003783 0.000005160 21 6 -0.000000251 0.000000559 -0.000001292 22 1 0.000000209 0.000000891 -0.000001789 23 1 -0.000002343 0.000002843 -0.000000147 24 1 0.000000191 0.000001323 0.000002098 25 1 -0.000002332 0.000000617 -0.000000173 26 1 0.000001189 -0.000000135 -0.000000265 27 6 0.000003221 -0.000001886 -0.000002769 28 6 -0.000000782 -0.000002736 0.000000425 29 1 -0.000000291 -0.000001666 -0.000001558 30 1 0.000000275 0.000000721 0.000001124 31 1 0.000001788 -0.000000600 0.000000147 32 1 0.000000130 -0.000001600 -0.000000578 33 1 -0.000001133 -0.000001343 -0.000000531 34 1 0.000001665 -0.000002547 0.000001664 35 1 0.000000071 -0.000000409 0.000002723 36 1 0.000000527 0.000002368 -0.000001056 37 1 0.000002436 0.000000795 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019607 RMS 0.000004182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012753 RMS 0.000002095 Search for a local minimum. Step number 17 out of a maximum of 193 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 6 7 8 9 10 11 12 13 14 15 16 17 DE= -5.14D-08 DEPred=-8.40D-09 R= 6.11D+00 Trust test= 6.11D+00 RLast= 2.01D-03 DXMaxT set to 2.06D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00129 0.00241 0.00270 0.00301 0.00363 Eigenvalues --- 0.00615 0.00937 0.01972 0.02004 0.02053 Eigenvalues --- 0.02421 0.02577 0.02736 0.02817 0.02826 Eigenvalues --- 0.02833 0.02836 0.02838 0.02838 0.02843 Eigenvalues --- 0.04052 0.04135 0.04665 0.05010 0.05391 Eigenvalues --- 0.05418 0.05446 0.05457 0.05486 0.05562 Eigenvalues --- 0.05582 0.05624 0.05770 0.06819 0.08974 Eigenvalues --- 0.09602 0.09781 0.11193 0.12979 0.13067 Eigenvalues --- 0.13091 0.13415 0.15423 0.15822 0.15927 Eigenvalues --- 0.15989 0.15999 0.16000 0.16003 0.16005 Eigenvalues --- 0.16008 0.16048 0.16112 0.16406 0.19161 Eigenvalues --- 0.19898 0.21567 0.21962 0.22183 0.23045 Eigenvalues --- 0.23914 0.24382 0.24854 0.24964 0.25939 Eigenvalues --- 0.26072 0.27867 0.28450 0.29085 0.30384 Eigenvalues --- 0.31024 0.31743 0.31836 0.31855 0.31898 Eigenvalues --- 0.31962 0.32014 0.32067 0.32084 0.32165 Eigenvalues --- 0.32226 0.32402 0.32537 0.32775 0.33208 Eigenvalues --- 0.33247 0.33309 0.33425 0.33908 0.36720 Eigenvalues --- 0.37419 0.39616 0.41076 0.44400 0.44418 Eigenvalues --- 0.47202 0.49412 0.50214 0.50500 0.51410 Eigenvalues --- 0.55382 0.56191 0.56436 0.62379 1.01621 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.47335479D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.54318 -0.55613 -0.13890 0.15901 -0.00715 Iteration 1 RMS(Cart)= 0.00041117 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72100 0.00001 -0.00001 0.00001 0.00000 2.72101 R2 2.88334 0.00000 0.00000 0.00001 0.00001 2.88335 R3 2.06789 0.00000 0.00001 0.00000 0.00001 2.06790 R4 2.06810 0.00000 0.00000 -0.00001 0.00000 2.06809 R5 2.56669 0.00001 0.00001 0.00001 0.00002 2.56671 R6 2.79775 0.00001 0.00001 0.00001 0.00002 2.79776 R7 2.30114 -0.00001 -0.00001 0.00000 -0.00001 2.30112 R8 2.65220 0.00000 0.00002 -0.00001 0.00001 2.65221 R9 2.65234 0.00000 0.00001 -0.00001 0.00000 2.65234 R10 2.61937 0.00000 -0.00001 0.00000 -0.00001 2.61936 R11 2.05086 0.00000 0.00001 0.00000 0.00000 2.05086 R12 2.66248 0.00000 0.00001 0.00000 0.00001 2.66249 R13 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 R14 2.66157 0.00000 0.00001 0.00000 0.00001 2.66158 R15 2.62364 0.00000 -0.00001 0.00000 -0.00001 2.62363 R16 2.62229 -0.00001 -0.00001 0.00000 -0.00001 2.62227 R17 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R18 2.04919 0.00000 0.00001 0.00000 0.00000 2.04920 R19 1.91161 0.00000 0.00000 0.00000 0.00000 1.91161 R20 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 R21 2.75936 -0.00001 -0.00002 0.00000 -0.00002 2.75934 R22 2.06992 0.00000 0.00001 0.00000 0.00000 2.06993 R23 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 R24 2.78829 0.00000 -0.00002 -0.00001 -0.00003 2.78826 R25 2.76875 0.00000 -0.00001 0.00001 -0.00001 2.76874 R26 2.89392 0.00000 0.00001 0.00000 0.00001 2.89393 R27 2.07937 0.00000 0.00001 0.00000 0.00001 2.07938 R28 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 R29 2.06883 0.00000 0.00000 0.00000 0.00000 2.06883 R30 2.07364 0.00000 0.00000 0.00000 0.00000 2.07364 R31 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R32 2.89008 0.00000 0.00001 0.00000 0.00001 2.89008 R33 2.07129 0.00000 0.00000 0.00000 0.00000 2.07129 R34 2.09552 0.00000 0.00000 0.00000 0.00000 2.09553 R35 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 R36 2.06994 0.00000 0.00000 0.00000 0.00000 2.06994 R37 2.06941 0.00000 0.00001 0.00000 0.00000 2.06941 A1 1.86229 0.00000 -0.00002 0.00002 0.00000 1.86229 A2 1.90420 0.00000 0.00000 0.00001 0.00000 1.90420 A3 1.91850 0.00000 0.00001 -0.00001 0.00000 1.91850 A4 1.96534 0.00000 0.00002 -0.00002 0.00000 1.96534 A5 1.93281 0.00000 0.00000 0.00001 0.00001 1.93282 A6 1.88066 0.00000 -0.00001 0.00000 -0.00001 1.88065 A7 2.02174 0.00000 -0.00001 0.00000 -0.00001 2.02173 A8 1.96377 0.00000 0.00000 0.00000 0.00000 1.96377 A9 2.14131 0.00000 -0.00001 0.00000 -0.00001 2.14129 A10 2.17811 0.00000 0.00002 0.00000 0.00001 2.17812 A11 2.06533 0.00000 0.00000 0.00000 -0.00001 2.06533 A12 2.14684 0.00000 0.00001 0.00000 0.00001 2.14685 A13 2.07101 0.00000 0.00000 0.00001 0.00000 2.07101 A14 2.11096 0.00000 0.00001 0.00000 0.00000 2.11097 A15 2.06757 0.00000 -0.00002 0.00000 -0.00002 2.06755 A16 2.10465 0.00000 0.00001 0.00000 0.00001 2.10466 A17 2.10205 0.00000 -0.00001 0.00000 0.00000 2.10204 A18 2.09617 0.00000 0.00001 0.00000 0.00001 2.09619 A19 2.08496 0.00000 0.00000 0.00000 -0.00001 2.08495 A20 2.07046 0.00000 0.00000 0.00000 0.00000 2.07046 A21 2.10579 0.00000 0.00001 0.00000 0.00001 2.10580 A22 2.10606 0.00000 -0.00001 0.00000 -0.00001 2.10606 A23 2.10456 0.00000 0.00000 0.00000 0.00000 2.10457 A24 2.08427 0.00000 -0.00001 0.00000 -0.00002 2.08425 A25 2.09435 0.00000 0.00001 0.00000 0.00001 2.09436 A26 2.10733 0.00000 0.00000 0.00000 0.00000 2.10733 A27 2.08482 0.00000 -0.00001 0.00000 -0.00001 2.08481 A28 2.09103 0.00000 0.00001 0.00000 0.00001 2.09104 A29 2.02688 0.00000 0.00001 0.00001 0.00001 2.02690 A30 2.02615 0.00000 0.00000 0.00001 0.00001 2.02616 A31 1.96503 0.00000 0.00000 0.00001 0.00001 1.96504 A32 1.94131 0.00000 0.00000 0.00000 0.00001 1.94132 A33 1.88296 0.00000 -0.00003 0.00000 -0.00003 1.88294 A34 1.90363 0.00000 -0.00001 0.00000 -0.00001 1.90361 A35 1.89576 0.00000 0.00003 -0.00001 0.00002 1.89578 A36 1.97291 0.00000 0.00000 0.00002 0.00001 1.97292 A37 1.86358 0.00000 0.00001 -0.00001 0.00000 1.86358 A38 1.97780 0.00000 0.00000 0.00001 0.00001 1.97781 A39 1.97166 0.00001 0.00004 0.00002 0.00006 1.97172 A40 1.98008 0.00000 0.00001 0.00000 0.00001 1.98009 A41 1.97733 0.00000 0.00002 0.00000 0.00002 1.97735 A42 1.91452 0.00000 0.00000 0.00002 0.00001 1.91453 A43 1.90872 0.00000 0.00000 -0.00001 0.00000 1.90871 A44 1.91195 0.00000 -0.00001 0.00001 0.00000 1.91196 A45 1.90518 0.00000 -0.00003 -0.00001 -0.00004 1.90514 A46 1.84116 0.00000 0.00001 0.00000 0.00001 1.84117 A47 1.93924 0.00000 0.00002 0.00001 0.00002 1.93926 A48 1.93138 0.00000 -0.00002 0.00000 -0.00002 1.93136 A49 1.93537 0.00000 -0.00001 -0.00001 -0.00001 1.93536 A50 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A51 1.87786 0.00000 0.00001 0.00000 0.00001 1.87787 A52 1.88859 0.00000 0.00001 0.00000 0.00001 1.88860 A53 1.97330 0.00000 -0.00001 0.00001 0.00000 1.97330 A54 1.87593 0.00000 0.00002 0.00000 0.00001 1.87594 A55 1.95045 0.00000 -0.00001 0.00000 0.00000 1.95045 A56 1.89336 0.00000 0.00001 -0.00001 0.00000 1.89336 A57 1.90781 0.00000 -0.00001 0.00000 -0.00002 1.90779 A58 1.85832 0.00000 0.00001 0.00000 0.00000 1.85832 A59 1.92142 0.00000 0.00001 0.00001 0.00001 1.92144 A60 1.95566 0.00000 -0.00002 0.00000 -0.00003 1.95563 A61 1.92743 0.00000 0.00000 0.00000 0.00000 1.92742 A62 1.87510 0.00000 0.00000 0.00000 0.00000 1.87511 A63 1.89604 0.00000 0.00001 0.00000 0.00001 1.89605 A64 1.88636 0.00000 0.00000 0.00000 0.00000 1.88636 D1 -3.06905 0.00000 -0.00041 -0.00020 -0.00061 -3.06966 D2 -0.94129 0.00000 -0.00040 -0.00022 -0.00062 -0.94190 D3 1.11740 0.00000 -0.00041 -0.00022 -0.00063 1.11677 D4 -3.12023 0.00000 -0.00012 0.00003 -0.00009 -3.12032 D5 -1.04276 0.00000 -0.00010 0.00002 -0.00008 -1.04284 D6 0.97524 0.00000 -0.00011 0.00001 -0.00010 0.97514 D7 1.07428 0.00000 -0.00011 0.00003 -0.00009 1.07419 D8 -3.13143 0.00000 -0.00010 0.00002 -0.00008 -3.13151 D9 -1.11343 0.00000 -0.00011 0.00000 -0.00010 -1.11353 D10 -1.03273 0.00000 -0.00011 0.00004 -0.00008 -1.03280 D11 1.04475 0.00000 -0.00010 0.00003 -0.00007 1.04468 D12 3.06275 0.00000 -0.00011 0.00001 -0.00009 3.06266 D13 -3.13878 0.00000 0.00003 0.00002 0.00005 -3.13873 D14 0.00250 0.00000 0.00004 0.00002 0.00007 0.00257 D15 3.13626 0.00000 -0.00002 0.00005 0.00003 3.13629 D16 -0.00365 0.00000 -0.00002 0.00005 0.00003 -0.00362 D17 -0.00501 0.00000 -0.00003 0.00004 0.00001 -0.00500 D18 3.13826 0.00000 -0.00003 0.00005 0.00001 3.13827 D19 -3.13862 0.00000 0.00000 0.00000 0.00000 -3.13862 D20 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D21 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D22 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D23 3.13849 0.00000 0.00000 0.00000 0.00000 3.13849 D24 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D25 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D26 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D27 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D28 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D29 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 D30 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D31 0.00022 0.00000 0.00000 0.00000 0.00001 0.00023 D32 -3.09676 0.00000 -0.00001 0.00000 0.00000 -3.09676 D33 3.13759 0.00000 0.00000 0.00000 0.00001 3.13760 D34 0.04061 0.00000 -0.00001 0.00000 0.00000 0.04061 D35 -0.00027 0.00000 0.00000 0.00000 -0.00001 -0.00028 D36 -3.13695 0.00000 0.00000 -0.00001 -0.00001 -3.13695 D37 3.09670 0.00000 0.00001 0.00000 0.00000 3.09670 D38 -0.03998 0.00000 0.00001 -0.00001 0.00000 -0.03998 D39 -2.77621 0.00000 0.00001 -0.00001 0.00001 -2.77620 D40 -0.40649 0.00000 0.00003 0.00002 0.00005 -0.40644 D41 0.41091 0.00000 0.00000 -0.00001 0.00000 0.41091 D42 2.78063 0.00000 0.00002 0.00002 0.00004 2.78067 D43 0.00088 0.00000 0.00000 0.00000 0.00000 0.00089 D44 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D45 3.13753 0.00000 0.00000 0.00000 0.00000 3.13754 D46 -0.00682 0.00000 0.00000 0.00000 0.00000 -0.00682 D47 -1.27250 0.00000 -0.00002 0.00001 -0.00001 -1.27251 D48 2.72787 0.00000 -0.00007 -0.00002 -0.00009 2.72779 D49 2.94088 0.00000 0.00000 0.00001 0.00001 2.94089 D50 0.65807 0.00000 -0.00005 -0.00002 -0.00007 0.65800 D51 0.87598 0.00000 -0.00003 0.00001 -0.00001 0.87597 D52 -1.40683 0.00000 -0.00008 -0.00001 -0.00009 -1.40691 D53 2.05531 0.00000 0.00001 0.00005 0.00005 2.05536 D54 -2.08546 0.00000 0.00002 0.00006 0.00008 -2.08538 D55 -0.07410 0.00000 0.00003 0.00007 0.00010 -0.07400 D56 -1.94927 0.00000 0.00008 0.00008 0.00016 -1.94911 D57 0.19314 0.00000 0.00009 0.00010 0.00018 0.19333 D58 2.20451 0.00000 0.00010 0.00010 0.00020 2.20471 D59 -2.83965 0.00000 0.00010 0.00001 0.00010 -2.83954 D60 -0.75065 0.00000 0.00012 0.00000 0.00012 -0.75054 D61 1.28219 0.00000 0.00013 -0.00001 0.00012 1.28231 D62 1.16188 0.00000 0.00005 -0.00002 0.00002 1.16190 D63 -3.03231 0.00000 0.00007 -0.00003 0.00004 -3.03228 D64 -0.99947 0.00000 0.00008 -0.00003 0.00005 -0.99942 D65 1.04702 0.00000 -0.00003 0.00001 -0.00002 1.04700 D66 -3.13657 0.00000 -0.00004 0.00001 -0.00002 -3.13660 D67 -1.04062 0.00000 -0.00004 0.00001 -0.00004 -1.04065 D68 -1.09682 0.00000 -0.00004 -0.00002 -0.00005 -1.09687 D69 1.00278 0.00000 -0.00004 -0.00001 -0.00006 1.00272 D70 3.09873 0.00000 -0.00005 -0.00001 -0.00007 3.09866 D71 -3.10479 0.00000 -0.00003 -0.00001 -0.00004 -3.10483 D72 -1.00519 0.00000 -0.00004 -0.00001 -0.00005 -1.00524 D73 1.09076 0.00000 -0.00005 -0.00001 -0.00006 1.09070 D74 3.08261 0.00000 0.00002 -0.00001 0.00001 3.08262 D75 -1.11497 0.00000 0.00002 -0.00001 0.00001 -1.11496 D76 0.98897 0.00000 0.00000 -0.00001 -0.00001 0.98896 D77 1.00365 0.00000 0.00000 -0.00001 0.00000 1.00365 D78 3.08926 0.00000 0.00000 0.00000 -0.00001 3.08925 D79 -1.08999 0.00000 -0.00002 -0.00001 -0.00002 -1.09002 D80 -1.01600 0.00000 -0.00001 0.00001 0.00000 -1.01600 D81 1.06961 0.00000 -0.00001 0.00001 0.00000 1.06961 D82 -3.10964 0.00000 -0.00003 0.00001 -0.00002 -3.10966 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001907 0.001800 NO RMS Displacement 0.000411 0.001200 YES Predicted change in Energy=-3.231966D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060014 -0.363941 -0.125297 2 8 0 0.042689 -0.261936 1.307305 3 6 0 1.304117 -0.245632 1.810659 4 6 0 1.323941 -0.143036 3.287480 5 6 0 2.567837 -0.122847 3.937167 6 6 0 2.649530 -0.031752 5.317861 7 6 0 1.479196 0.043615 6.098706 8 6 0 0.230735 0.024053 5.447026 9 6 0 0.157431 -0.067282 4.064329 10 1 0 -0.810508 -0.083099 3.575719 11 1 0 -0.680970 0.085940 6.037055 12 7 0 1.556195 0.188327 7.477359 13 1 0 0.735757 -0.087620 8.000835 14 1 0 2.416022 -0.122863 7.910033 15 1 0 3.620939 -0.013954 5.806886 16 1 0 3.467689 -0.183364 3.333501 17 8 0 2.294555 -0.309820 1.105173 18 6 0 -1.543383 -0.259701 -0.467094 19 7 0 -1.764353 -0.380873 -1.905362 20 6 0 -1.341528 0.812031 -2.663816 21 6 0 -0.219739 0.526065 -3.666316 22 1 0 -0.531179 -0.220213 -4.404294 23 1 0 0.063867 1.441154 -4.201386 24 1 0 0.668990 0.137718 -3.157556 25 1 0 -2.206227 1.241652 -3.191565 26 1 0 -1.009000 1.590528 -1.962848 27 6 0 -3.116433 -0.835491 -2.239848 28 6 0 -3.234244 -1.363323 -3.670398 29 1 0 -4.246350 -1.744610 -3.848909 30 1 0 -3.041813 -0.582395 -4.414000 31 1 0 -2.519538 -2.175887 -3.838164 32 1 0 -3.371703 -1.646506 -1.548124 33 1 0 -3.869578 -0.037374 -2.080314 34 1 0 -2.063306 -1.081463 0.037087 35 1 0 -1.946718 0.680690 -0.044465 36 1 0 0.534379 0.431847 -0.584516 37 1 0 0.348744 -1.321950 -0.461188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439896 0.000000 3 C 2.371239 1.358245 0.000000 4 C 3.689332 2.361532 1.480513 0.000000 5 C 4.844310 3.648547 2.476712 1.403488 0.000000 6 C 6.089331 4.788858 3.762492 2.427348 1.386105 7 C 6.424444 5.011431 4.301356 2.821690 2.425922 8 C 5.593376 4.153847 3.801058 2.426244 2.786270 9 C 4.205741 2.766268 2.534901 1.403559 2.414397 10 H 3.786771 2.430151 2.759256 2.154657 3.397858 11 H 6.209876 4.797420 4.681125 3.410610 3.873999 12 N 7.792144 6.368909 5.688880 4.209374 3.695025 13 H 8.169677 6.731573 6.218222 4.750237 4.457707 14 H 8.411623 7.017697 6.201110 4.749847 3.975765 15 H 6.990186 5.754268 4.625059 3.411784 2.148658 16 H 4.943741 3.980234 2.646501 2.144622 1.085269 17 O 2.657251 2.261427 1.217703 2.394237 2.851286 18 C 1.525803 2.379942 3.646452 4.725672 6.026473 19 N 2.464486 3.687923 4.821059 6.046464 7.278021 20 C 3.077218 4.340422 5.304622 6.590508 7.728526 21 C 3.654647 5.042491 5.737152 7.154434 8.124323 22 H 4.307258 5.740508 6.480325 7.912700 8.899065 23 H 4.459621 5.765990 6.366173 7.757613 8.657483 24 H 3.158751 4.526252 5.023296 6.484309 7.349055 25 H 4.072611 5.249593 6.289418 7.507161 8.687484 26 H 2.845544 3.902765 4.791800 6.001150 7.109121 27 C 3.746382 4.784486 6.024600 7.123746 8.424625 28 C 4.862329 6.060435 7.203328 8.407033 9.647693 29 H 5.770350 6.868822 8.067548 9.193542 10.473120 30 H 5.227984 6.507701 7.599138 8.863725 10.070817 31 H 4.808096 6.058388 7.089106 8.347432 9.515889 32 H 3.825793 4.661393 5.925130 6.905980 8.227277 33 H 4.294359 5.179983 6.476895 7.469740 8.812361 34 H 2.134100 2.592353 3.896628 4.787394 6.130013 35 H 2.158110 2.583325 3.855838 4.741054 6.072913 36 H 1.094287 2.074146 2.605444 3.993276 4.988814 37 H 1.094389 2.084434 2.689328 4.048871 5.070281 6 7 8 9 10 6 C 0.000000 7 C 1.408929 0.000000 8 C 2.422884 1.408447 0.000000 9 C 2.789831 2.428589 1.387648 0.000000 10 H 3.874217 3.409437 2.144169 1.084388 0.000000 11 H 3.409300 2.161460 1.087736 2.148963 2.470532 12 N 2.430483 1.388364 2.430243 3.697384 4.571406 13 H 3.296058 2.046465 2.605659 3.978813 4.687495 14 H 2.604262 2.046036 3.295978 4.460242 5.403550 15 H 1.087703 2.162299 3.409462 3.877529 4.961916 16 H 2.151757 3.413501 3.871419 3.391960 4.286222 17 O 4.236752 5.071992 4.818975 3.658241 3.974471 18 C 7.148300 7.234481 6.181006 4.843923 4.112497 19 N 8.472261 8.646728 7.629021 6.279237 5.571422 20 C 8.963687 9.237356 8.299319 6.948958 6.325744 21 C 9.447714 9.923447 9.138269 7.762551 7.291582 22 H 10.230970 10.696926 9.883759 8.497950 7.986078 23 H 9.973524 10.490385 9.753353 8.402749 7.973158 24 H 8.705398 9.292130 8.616486 7.242882 6.897439 25 H 9.879791 10.066120 9.057957 7.742622 7.035562 26 H 8.308150 8.577454 7.674440 6.358913 5.789314 27 C 9.539984 9.561595 8.427953 7.144997 6.301127 28 C 10.825002 10.937613 9.851818 8.544542 7.747237 29 H 11.598134 11.616138 10.468375 9.210106 8.348097 30 H 11.287325 11.460732 10.407554 9.076484 8.310453 31 H 10.730768 10.938805 9.930685 8.605916 7.890894 32 H 9.273857 9.212043 8.043659 6.815304 5.937822 33 H 9.860619 9.773040 8.571884 7.346723 6.430452 34 H 7.155368 7.110439 5.979317 4.709450 3.884347 35 H 7.098423 7.062669 5.943816 4.676441 3.870411 36 H 6.287038 6.760833 6.052933 4.690734 4.402437 37 H 6.352608 6.795211 6.060746 4.700117 4.378953 11 12 13 14 15 11 H 0.000000 12 N 2.662681 0.000000 13 H 2.427689 1.011579 0.000000 14 H 3.625329 1.011607 1.683086 0.000000 15 H 4.309220 2.663562 3.625343 2.426296 0.000000 16 H 4.959144 4.578595 5.408940 4.696202 2.483913 17 O 5.773546 6.434134 7.073145 6.808511 4.894174 18 C 6.570173 8.539464 8.770970 9.266708 8.129787 19 N 8.029547 9.969227 10.221022 10.671649 9.413542 20 C 8.756067 10.565474 10.902260 11.260529 9.851961 21 C 9.724292 11.289354 11.722287 11.890341 10.236405 22 H 10.446910 12.070531 12.470363 12.662470 11.025010 23 H 10.354567 11.840174 12.315957 12.436449 10.720803 24 H 9.293328 10.671978 11.160866 11.207656 9.439186 25 H 9.424940 11.361833 11.648694 12.102585 10.793727 26 H 8.146769 9.882505 10.253553 10.589631 9.185830 27 C 8.676844 10.830779 10.966780 11.581709 10.526967 28 C 10.141706 12.232269 12.393789 12.944908 11.774262 29 H 10.667479 12.872067 12.960843 13.612126 12.574728 30 H 10.735212 12.772631 12.986261 13.486323 12.214004 31 H 10.296414 12.257332 12.454707 12.907161 11.636426 32 H 8.232639 10.445580 10.511136 11.192676 10.279029 33 H 8.722047 10.992683 11.083375 11.803521 10.877331 34 H 6.266841 8.370831 8.499633 9.108599 8.169504 35 H 6.240250 8.312079 8.515447 9.107867 8.106765 36 H 6.741063 8.130021 8.603410 8.718122 7.111654 37 H 6.728270 8.170643 8.560326 8.705676 7.190749 16 17 18 19 20 16 H 0.000000 17 O 2.521443 0.000000 18 C 6.289769 4.147808 0.000000 19 N 7.406683 5.054019 1.460180 0.000000 20 C 7.751593 5.355832 2.452539 1.475484 0.000000 21 C 7.943416 5.457792 3.550280 2.511837 1.531403 22 H 8.710096 6.192499 4.065423 2.791270 2.179784 23 H 8.426125 6.016765 4.406938 3.454547 2.176018 24 H 7.075989 4.584061 3.505870 2.785334 2.177306 25 H 8.763588 6.412961 3.180592 2.117111 1.100362 26 H 7.158125 4.892602 2.438483 2.111939 1.099085 27 C 8.650904 6.383125 2.438991 1.465155 2.458528 28 C 9.765388 7.381299 3.786575 2.498227 3.054136 29 H 10.655087 8.329765 4.576861 3.434743 4.047079 30 H 10.127023 7.681952 4.234087 2.822371 2.810433 31 H 9.552477 7.148027 3.998595 2.743739 3.419716 32 H 8.529263 6.397906 2.536653 2.076781 3.377985 33 H 9.119550 6.943925 2.839558 2.140228 2.730019 34 H 6.501141 4.552713 1.095358 2.086458 3.376560 35 H 6.439957 4.504573 1.107082 2.150142 2.691562 36 H 4.932915 2.550165 2.192971 2.772961 2.826138 37 H 5.042208 2.695195 2.169920 2.726984 3.501781 21 22 23 24 25 21 C 0.000000 22 H 1.094777 0.000000 23 H 1.097324 1.776342 0.000000 24 H 1.095212 1.767167 1.776148 0.000000 25 H 2.164160 2.532498 2.492563 3.080049 0.000000 26 H 2.158198 3.076972 2.486847 2.520641 1.750661 27 C 3.504209 3.427379 4.375505 4.014816 2.459423 28 C 3.557674 3.025204 4.361717 4.213237 2.841126 29 H 4.626327 4.053977 5.371341 5.308643 3.675862 30 H 3.122790 2.536642 3.712843 3.983374 2.349404 31 H 3.552345 2.845828 4.459697 3.997838 3.492253 32 H 4.375120 4.273242 5.326968 4.701162 3.521461 33 H 4.019228 4.071759 4.707121 4.667945 2.374347 34 H 4.438252 4.776508 5.371510 4.376938 3.980136 35 H 4.015492 4.671562 4.679824 4.102205 3.207220 36 H 3.174124 4.018868 3.784419 2.593292 3.868256 37 H 3.743151 4.187622 4.658861 3.082789 4.533750 26 27 28 29 30 26 H 0.000000 27 C 3.225457 0.000000 28 C 4.073411 1.529366 0.000000 29 H 5.016055 2.166169 1.096177 0.000000 30 H 3.855135 2.190105 1.095364 1.766629 0.000000 31 H 4.470394 2.169691 1.095085 1.779886 1.773013 32 H 4.028989 1.096080 2.145491 2.463380 3.074801 33 H 3.293444 1.108905 2.165677 2.486873 2.535416 34 H 3.500120 2.520716 3.898203 4.506263 4.584617 35 H 2.321060 2.913201 4.356960 5.064008 4.678403 36 H 2.371573 4.204128 5.191129 6.184544 5.336926 37 H 3.546968 3.925267 4.810254 5.724524 5.259994 31 32 33 34 35 31 H 0.000000 32 H 2.500142 0.000000 33 H 3.079917 1.766469 0.000000 34 H 4.052590 2.131682 2.972562 0.000000 35 H 4.783337 3.115672 2.890967 1.767887 0.000000 36 H 5.168453 4.528307 4.674657 3.069929 2.551356 37 H 4.512230 3.889536 4.697440 2.474691 3.074633 36 37 36 H 0.000000 37 H 1.767901 0.000000 Stoichiometry C13H20N2O2 Framework group C1[X(C13H20N2O2)] Deg. of freedom 105 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 -1.321583 0.430421 -0.223122 2 8 0 0.039205 -0.021341 -0.090958 3 6 0 0.997120 0.924367 -0.272250 4 6 0 2.366076 0.380433 -0.123884 5 6 0 3.451767 1.253553 -0.293344 6 6 0 4.756212 0.801304 -0.170131 7 6 0 5.017749 -0.550208 0.130029 8 6 0 3.928460 -1.426566 0.300815 9 6 0 2.625455 -0.965987 0.175869 10 1 0 1.796195 -1.652072 0.308211 11 1 0 4.115530 -2.471709 0.537143 12 7 0 6.320392 -0.996792 0.306773 13 1 0 6.470012 -1.990707 0.192582 14 1 0 7.044165 -0.442052 -0.131137 15 1 0 5.587284 1.490698 -0.301098 16 1 0 3.247561 2.293563 -0.526775 17 8 0 0.734710 2.085585 -0.528205 18 6 0 -2.213716 -0.758825 0.120193 19 7 0 -3.626773 -0.415012 -0.010918 20 6 0 -4.115565 0.467374 1.065897 21 6 0 -4.607407 1.826169 0.558984 22 1 0 -5.434539 1.707320 -0.148310 23 1 0 -4.955371 2.447883 1.393558 24 1 0 -3.805116 2.364087 0.042783 25 1 0 -4.924413 -0.034361 1.618005 26 1 0 -3.313033 0.625278 1.800062 27 6 0 -4.480657 -1.583366 -0.240064 28 6 0 -5.860687 -1.218400 -0.788951 29 1 0 -6.435265 -2.128129 -0.998371 30 1 0 -6.440879 -0.620105 -0.078148 31 1 0 -5.763657 -0.644498 -1.716546 32 1 0 -3.973867 -2.223233 -0.971588 33 1 0 -4.600843 -2.191244 0.679560 34 1 0 -1.983481 -1.566209 -0.583321 35 1 0 -1.949811 -1.129492 1.129446 36 1 0 -1.482215 1.283081 0.443686 37 1 0 -1.504259 0.768975 -1.247670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3513586 0.1451035 0.1347921 Standard basis: 6-31G(d) (6D, 7F) There are 295 symmetry adapted cartesian basis functions of A symmetry. There are 295 symmetry adapted basis functions of A symmetry. 295 basis functions, 556 primitive gaussians, 295 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1155.8472763828 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 295 RedAO= T EigKep= 4.09D-04 NBF= 295 NBsUse= 295 1.00D-06 EigRej= -1.00D+00 NBFU= 295 Initial guess from the checkpoint file: "/scratch/webmo-13362/379051/Gau-18341.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000042 0.000001 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=966372062. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -767.386812799 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0096 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 0.000001569 -0.000001567 -0.000005131 2 8 -0.000002964 0.000004096 0.000004771 3 6 0.000006103 -0.000001279 -0.000011845 4 6 -0.000000030 0.000001682 0.000013300 5 6 -0.000002347 0.000002733 -0.000002446 6 6 -0.000002332 0.000000782 -0.000001450 7 6 0.000000963 0.000000434 0.000000483 8 6 0.000001656 -0.000001060 -0.000001701 9 6 0.000003313 -0.000002551 -0.000002783 10 1 0.000000175 -0.000001009 0.000000187 11 1 0.000000510 -0.000002086 0.000000812 12 7 0.000000328 -0.000002178 -0.000001802 13 1 0.000000690 -0.000000726 -0.000000180 14 1 0.000000363 0.000000612 -0.000000254 15 1 0.000000378 0.000001375 0.000000205 16 1 0.000000316 0.000001746 -0.000000202 17 8 -0.000003327 0.000000669 0.000004213 18 6 -0.000002028 -0.000000947 -0.000003865 19 7 0.000000421 0.000000833 0.000004011 20 6 -0.000001367 -0.000000556 0.000001153 21 6 -0.000001187 0.000001371 -0.000000459 22 1 -0.000000113 0.000001259 -0.000000561 23 1 -0.000001152 0.000001594 0.000000009 24 1 -0.000000484 0.000001652 0.000000523 25 1 -0.000001095 -0.000000066 0.000000904 26 1 -0.000001505 0.000000150 0.000000223 27 6 -0.000000290 -0.000000839 -0.000000447 28 6 0.000001336 -0.000000720 0.000000455 29 1 0.000000928 -0.000001408 -0.000000368 30 1 -0.000000239 -0.000000729 0.000000273 31 1 0.000000716 -0.000000281 -0.000000286 32 1 0.000001062 -0.000001703 0.000000186 33 1 -0.000000155 -0.000001910 0.000000489 34 1 0.000000182 -0.000001657 -0.000000236 35 1 -0.000000624 -0.000000962 0.000001271 36 1 -0.000000944 0.000001575 0.000000412 37 1 0.000001173 0.000001671 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013300 RMS 0.000002394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005677 RMS 0.000001091 Search for a local minimum. Step number 18 out of a maximum of 193 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 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.43D-08 DEPred=-3.23D-09 R= 7.52D+00 Trust test= 7.52D+00 RLast= 1.21D-03 DXMaxT set to 2.06D+00 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00131 0.00219 0.00269 0.00301 0.00360 Eigenvalues --- 0.00617 0.00876 0.01708 0.01979 0.02054 Eigenvalues --- 0.02414 0.02579 0.02736 0.02812 0.02825 Eigenvalues --- 0.02828 0.02835 0.02837 0.02838 0.02842 Eigenvalues --- 0.04038 0.04159 0.04653 0.05020 0.05404 Eigenvalues --- 0.05442 0.05451 0.05482 0.05501 0.05565 Eigenvalues --- 0.05588 0.05626 0.05797 0.06786 0.09008 Eigenvalues --- 0.09629 0.09847 0.11190 0.12930 0.13067 Eigenvalues --- 0.13153 0.13589 0.15376 0.15825 0.15942 Eigenvalues --- 0.15987 0.15999 0.16000 0.16004 0.16007 Eigenvalues --- 0.16012 0.16064 0.16136 0.16211 0.19872 Eigenvalues --- 0.19937 0.21661 0.21978 0.22230 0.23026 Eigenvalues --- 0.23674 0.24383 0.24891 0.25018 0.25813 Eigenvalues --- 0.26034 0.27894 0.28516 0.29037 0.30266 Eigenvalues --- 0.31023 0.31798 0.31842 0.31856 0.31900 Eigenvalues --- 0.31964 0.32018 0.32068 0.32084 0.32182 Eigenvalues --- 0.32195 0.32426 0.32555 0.32893 0.33208 Eigenvalues --- 0.33248 0.33314 0.33370 0.33875 0.36757 Eigenvalues --- 0.37424 0.39070 0.39652 0.44403 0.44432 Eigenvalues --- 0.46367 0.49488 0.50067 0.50313 0.51427 Eigenvalues --- 0.56179 0.56416 0.56880 0.62506 0.98940 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.23978448D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.47349 -0.46462 -0.20247 0.25713 -0.06353 Iteration 1 RMS(Cart)= 0.00008245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72101 0.00000 0.00001 0.00000 0.00001 2.72102 R2 2.88335 0.00000 0.00000 0.00000 0.00000 2.88335 R3 2.06790 0.00000 0.00000 0.00000 0.00000 2.06791 R4 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 R5 2.56671 0.00000 0.00001 0.00000 0.00001 2.56672 R6 2.79776 0.00001 0.00002 0.00000 0.00002 2.79778 R7 2.30112 -0.00001 -0.00001 0.00000 -0.00001 2.30112 R8 2.65221 0.00000 0.00000 0.00000 0.00000 2.65220 R9 2.65234 0.00000 0.00000 0.00000 -0.00001 2.65233 R10 2.61936 0.00000 -0.00001 0.00000 0.00000 2.61936 R11 2.05086 0.00000 0.00000 0.00000 0.00000 2.05086 R12 2.66249 0.00000 0.00000 0.00000 0.00000 2.66249 R13 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 R14 2.66158 0.00000 0.00000 0.00000 0.00000 2.66158 R15 2.62363 0.00000 -0.00001 0.00000 -0.00001 2.62362 R16 2.62227 0.00000 -0.00001 0.00000 0.00000 2.62227 R17 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R18 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R19 1.91161 0.00000 0.00000 0.00000 0.00000 1.91161 R20 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 R21 2.75934 0.00000 -0.00001 -0.00001 -0.00002 2.75932 R22 2.06993 0.00000 0.00000 0.00000 0.00000 2.06993 R23 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 R24 2.78826 0.00000 -0.00001 0.00000 -0.00001 2.78825 R25 2.76874 0.00000 0.00000 0.00000 -0.00001 2.76873 R26 2.89393 0.00000 0.00000 0.00000 0.00001 2.89394 R27 2.07938 0.00000 0.00000 0.00000 0.00000 2.07939 R28 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 R29 2.06883 0.00000 0.00000 0.00000 0.00000 2.06883 R30 2.07364 0.00000 0.00000 0.00000 0.00000 2.07364 R31 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R32 2.89008 0.00000 0.00000 0.00000 0.00000 2.89008 R33 2.07129 0.00000 0.00000 0.00000 0.00000 2.07129 R34 2.09553 0.00000 0.00000 0.00000 0.00000 2.09553 R35 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 R36 2.06994 0.00000 0.00000 0.00000 0.00000 2.06994 R37 2.06941 0.00000 0.00000 0.00000 0.00000 2.06941 A1 1.86229 0.00000 0.00000 0.00000 0.00000 1.86228 A2 1.90420 0.00000 0.00000 -0.00001 -0.00001 1.90419 A3 1.91850 0.00000 -0.00001 0.00001 0.00000 1.91850 A4 1.96534 0.00000 0.00000 -0.00001 0.00000 1.96533 A5 1.93282 0.00000 0.00000 0.00001 0.00001 1.93283 A6 1.88065 0.00000 0.00000 0.00000 0.00000 1.88065 A7 2.02173 0.00000 -0.00001 -0.00001 -0.00002 2.02172 A8 1.96377 0.00000 0.00000 0.00000 -0.00001 1.96376 A9 2.14129 0.00000 0.00000 0.00001 0.00001 2.14130 A10 2.17812 0.00000 0.00000 0.00000 0.00000 2.17813 A11 2.06533 0.00000 -0.00001 0.00000 -0.00001 2.06532 A12 2.14685 0.00000 0.00000 0.00000 0.00000 2.14685 A13 2.07101 0.00000 0.00001 0.00000 0.00001 2.07102 A14 2.11097 0.00000 0.00000 0.00000 0.00000 2.11096 A15 2.06755 0.00000 -0.00001 0.00001 0.00000 2.06755 A16 2.10466 0.00000 0.00001 0.00000 0.00000 2.10466 A17 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A18 2.09619 0.00000 0.00001 0.00000 0.00001 2.09619 A19 2.08495 0.00000 -0.00001 0.00000 -0.00001 2.08495 A20 2.07046 0.00000 0.00000 0.00000 0.00000 2.07046 A21 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A22 2.10606 0.00000 0.00000 0.00000 0.00000 2.10606 A23 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A24 2.08425 0.00000 -0.00001 0.00000 -0.00001 2.08424 A25 2.09436 0.00000 0.00001 0.00000 0.00001 2.09437 A26 2.10733 0.00000 0.00000 0.00000 -0.00001 2.10732 A27 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A28 2.09104 0.00000 0.00001 0.00000 0.00000 2.09104 A29 2.02690 0.00000 0.00001 0.00000 0.00001 2.02691 A30 2.02616 0.00000 0.00001 0.00000 0.00001 2.02618 A31 1.96504 0.00000 0.00000 0.00000 0.00001 1.96505 A32 1.94132 0.00000 0.00000 0.00000 -0.00001 1.94131 A33 1.88294 0.00000 -0.00001 0.00001 0.00000 1.88293 A34 1.90361 0.00000 -0.00001 0.00000 -0.00001 1.90361 A35 1.89578 0.00000 0.00000 0.00000 0.00000 1.89578 A36 1.97292 0.00000 0.00001 0.00000 0.00001 1.97294 A37 1.86358 0.00000 0.00000 0.00000 0.00000 1.86358 A38 1.97781 0.00000 0.00001 0.00001 0.00001 1.97782 A39 1.97172 0.00000 0.00001 0.00000 0.00001 1.97173 A40 1.98009 0.00000 0.00001 0.00000 0.00001 1.98010 A41 1.97735 0.00000 0.00001 0.00000 0.00001 1.97736 A42 1.91453 0.00000 0.00001 -0.00001 0.00000 1.91454 A43 1.90871 0.00000 0.00000 0.00000 0.00000 1.90871 A44 1.91196 0.00000 0.00001 0.00000 0.00000 1.91196 A45 1.90514 0.00000 -0.00003 0.00001 -0.00001 1.90512 A46 1.84117 0.00000 0.00000 -0.00001 0.00000 1.84116 A47 1.93926 0.00000 0.00002 0.00000 0.00001 1.93927 A48 1.93136 0.00000 -0.00001 0.00001 0.00000 1.93136 A49 1.93536 0.00000 -0.00001 0.00000 -0.00001 1.93534 A50 1.88946 0.00000 0.00000 0.00000 0.00000 1.88945 A51 1.87787 0.00000 0.00000 0.00000 0.00000 1.87787 A52 1.88860 0.00000 0.00000 0.00000 0.00000 1.88861 A53 1.97330 0.00000 0.00000 -0.00001 0.00000 1.97329 A54 1.87594 0.00000 0.00000 0.00000 0.00000 1.87595 A55 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A56 1.89336 0.00000 0.00000 0.00000 0.00000 1.89337 A57 1.90779 0.00000 0.00000 0.00000 0.00000 1.90779 A58 1.85832 0.00000 0.00000 0.00000 0.00000 1.85832 A59 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A60 1.95563 0.00000 -0.00001 0.00000 -0.00001 1.95563 A61 1.92742 0.00000 0.00000 0.00000 0.00000 1.92742 A62 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A63 1.89605 0.00000 0.00000 0.00000 0.00000 1.89605 A64 1.88636 0.00000 0.00000 0.00000 0.00000 1.88636 D1 -3.06966 0.00000 -0.00014 -0.00008 -0.00022 -3.06989 D2 -0.94190 0.00000 -0.00014 -0.00010 -0.00023 -0.94214 D3 1.11677 0.00000 -0.00014 -0.00009 -0.00023 1.11653 D4 -3.12032 0.00000 -0.00001 -0.00004 -0.00005 -3.12037 D5 -1.04284 0.00000 -0.00001 -0.00004 -0.00005 -1.04288 D6 0.97514 0.00000 -0.00002 -0.00004 -0.00005 0.97509 D7 1.07419 0.00000 -0.00001 -0.00002 -0.00003 1.07416 D8 -3.13151 0.00000 -0.00001 -0.00002 -0.00003 -3.13154 D9 -1.11353 0.00000 -0.00002 -0.00002 -0.00004 -1.11357 D10 -1.03280 0.00000 -0.00001 -0.00003 -0.00004 -1.03284 D11 1.04468 0.00000 -0.00001 -0.00003 -0.00004 1.04464 D12 3.06266 0.00000 -0.00002 -0.00002 -0.00005 3.06261 D13 -3.13873 0.00000 0.00001 0.00002 0.00003 -3.13869 D14 0.00257 0.00000 0.00003 0.00002 0.00004 0.00261 D15 3.13629 0.00000 0.00006 0.00005 0.00010 3.13639 D16 -0.00362 0.00000 0.00006 0.00005 0.00011 -0.00351 D17 -0.00500 0.00000 0.00004 0.00005 0.00009 -0.00491 D18 3.13827 0.00000 0.00005 0.00005 0.00010 3.13837 D19 -3.13862 0.00000 0.00000 0.00000 0.00000 -3.13862 D20 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00026 D21 0.00137 0.00000 0.00000 0.00000 -0.00001 0.00136 D22 3.13973 0.00000 -0.00001 0.00000 -0.00001 3.13972 D23 3.13849 0.00000 0.00000 0.00000 0.00000 3.13849 D24 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D25 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00141 D26 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14025 D27 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D28 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D29 -3.13908 0.00000 0.00000 0.00000 0.00001 -3.13908 D30 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D31 0.00023 0.00000 0.00000 0.00000 0.00001 0.00023 D32 -3.09676 0.00000 0.00000 0.00000 0.00000 -3.09676 D33 3.13760 0.00000 0.00001 0.00000 0.00001 3.13761 D34 0.04061 0.00000 0.00000 0.00000 0.00000 0.04062 D35 -0.00028 0.00000 -0.00001 0.00000 -0.00001 -0.00029 D36 -3.13695 0.00000 -0.00001 0.00000 -0.00001 -3.13697 D37 3.09670 0.00000 0.00000 0.00000 0.00000 3.09670 D38 -0.03998 0.00000 0.00000 0.00000 -0.00001 -0.03998 D39 -2.77620 0.00000 -0.00001 -0.00001 -0.00001 -2.77622 D40 -0.40644 0.00000 0.00002 0.00001 0.00003 -0.40641 D41 0.41091 0.00000 -0.00001 -0.00001 -0.00002 0.41089 D42 2.78067 0.00000 0.00002 0.00001 0.00002 2.78069 D43 0.00089 0.00000 0.00000 0.00000 0.00001 0.00089 D44 3.13972 0.00000 0.00000 0.00000 0.00001 3.13972 D45 3.13754 0.00000 0.00000 0.00000 0.00001 3.13754 D46 -0.00682 0.00000 0.00000 0.00000 0.00001 -0.00681 D47 -1.27251 0.00000 0.00001 0.00003 0.00004 -1.27247 D48 2.72779 0.00000 -0.00002 0.00003 0.00000 2.72779 D49 2.94089 0.00000 0.00002 0.00003 0.00004 2.94093 D50 0.65800 0.00000 -0.00001 0.00002 0.00001 0.65801 D51 0.87597 0.00000 0.00001 0.00003 0.00004 0.87601 D52 -1.40691 0.00000 -0.00002 0.00002 0.00000 -1.40691 D53 2.05536 0.00000 0.00006 -0.00003 0.00004 2.05540 D54 -2.08538 0.00000 0.00008 -0.00004 0.00005 -2.08533 D55 -0.07400 0.00000 0.00009 -0.00004 0.00005 -0.07395 D56 -1.94911 0.00000 0.00010 -0.00002 0.00008 -1.94904 D57 0.19333 0.00000 0.00012 -0.00003 0.00009 0.19342 D58 2.20471 0.00000 0.00013 -0.00004 0.00009 2.20480 D59 -2.83954 0.00000 0.00003 0.00001 0.00005 -2.83950 D60 -0.75054 0.00000 0.00004 0.00001 0.00005 -0.75049 D61 1.28231 0.00000 0.00004 0.00001 0.00005 1.28237 D62 1.16190 0.00000 0.00001 0.00000 0.00001 1.16191 D63 -3.03228 0.00000 0.00001 0.00000 0.00001 -3.03227 D64 -0.99942 0.00000 0.00001 0.00000 0.00001 -0.99941 D65 1.04700 0.00000 0.00000 0.00001 0.00001 1.04701 D66 -3.13660 0.00000 0.00000 0.00001 0.00002 -3.13658 D67 -1.04065 0.00000 -0.00001 0.00002 0.00001 -1.04064 D68 -1.09687 0.00000 -0.00002 0.00002 0.00000 -1.09687 D69 1.00272 0.00000 -0.00002 0.00002 0.00000 1.00272 D70 3.09866 0.00000 -0.00003 0.00003 0.00000 3.09866 D71 -3.10483 0.00000 -0.00002 0.00002 0.00001 -3.10482 D72 -1.00524 0.00000 -0.00001 0.00003 0.00001 -1.00523 D73 1.09070 0.00000 -0.00002 0.00003 0.00001 1.09071 D74 3.08262 0.00000 0.00000 0.00002 0.00002 3.08264 D75 -1.11496 0.00000 0.00000 0.00002 0.00002 -1.11494 D76 0.98896 0.00000 0.00000 0.00002 0.00001 0.98897 D77 1.00365 0.00000 0.00000 0.00002 0.00002 1.00366 D78 3.08925 0.00000 -0.00001 0.00002 0.00001 3.08927 D79 -1.09002 0.00000 -0.00001 0.00002 0.00001 -1.09000 D80 -1.01600 0.00000 0.00000 0.00001 0.00001 -1.01598 D81 1.06961 0.00000 0.00000 0.00002 0.00001 1.06962 D82 -3.10966 0.00000 -0.00001 0.00002 0.00001 -3.10965 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000416 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-8.772724D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4399 -DE/DX = 0.0 ! ! R2 R(1,18) 1.5258 -DE/DX = 0.0 ! ! R3 R(1,36) 1.0943 -DE/DX = 0.0 ! ! R4 R(1,37) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3582 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4805 -DE/DX = 0.0 ! ! R7 R(3,17) 1.2177 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4035 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4036 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3861 -DE/DX = 0.0 ! ! R11 R(5,16) 1.0853 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4089 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0877 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4084 -DE/DX = 0.0 ! ! R15 R(7,12) 1.3884 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3876 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0877 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0844 -DE/DX = 0.0 ! ! R19 R(12,13) 1.0116 -DE/DX = 0.0 ! ! R20 R(12,14) 1.0116 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4602 -DE/DX = 0.0 ! ! R22 R(18,34) 1.0954 -DE/DX = 0.0 ! ! R23 R(18,35) 1.1071 -DE/DX = 0.0 ! ! R24 R(19,20) 1.4755 -DE/DX = 0.0 ! ! R25 R(19,27) 1.4652 -DE/DX = 0.0 ! ! R26 R(20,21) 1.5314 -DE/DX = 0.0 ! ! R27 R(20,25) 1.1004 -DE/DX = 0.0 ! ! R28 R(20,26) 1.0991 -DE/DX = 0.0 ! ! R29 R(21,22) 1.0948 -DE/DX = 0.0 ! ! R30 R(21,23) 1.0973 -DE/DX = 0.0 ! ! R31 R(21,24) 1.0952 -DE/DX = 0.0 ! ! R32 R(27,28) 1.5294 -DE/DX = 0.0 ! ! R33 R(27,32) 1.0961 -DE/DX = 0.0 ! ! R34 R(27,33) 1.1089 -DE/DX = 0.0 ! ! R35 R(28,29) 1.0962 -DE/DX = 0.0 ! ! R36 R(28,30) 1.0954 -DE/DX = 0.0 ! ! R37 R(28,31) 1.0951 -DE/DX = 0.0 ! ! A1 A(2,1,18) 106.7012 -DE/DX = 0.0 ! ! A2 A(2,1,36) 109.1028 -DE/DX = 0.0 ! ! A3 A(2,1,37) 109.9219 -DE/DX = 0.0 ! ! A4 A(18,1,36) 112.6054 -DE/DX = 0.0 ! ! A5 A(18,1,37) 110.7424 -DE/DX = 0.0 ! ! A6 A(36,1,37) 107.7532 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8367 -DE/DX = 0.0 ! ! A8 A(2,3,4) 112.5156 -DE/DX = 0.0 ! ! A9 A(2,3,17) 122.6871 -DE/DX = 0.0 ! ! A10 A(4,3,17) 124.7973 -DE/DX = 0.0 ! ! A11 A(3,4,5) 118.3345 -DE/DX = 0.0 ! ! A12 A(3,4,9) 123.0053 -DE/DX = 0.0 ! ! A13 A(5,4,9) 118.6601 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.9495 -DE/DX = 0.0 ! ! A15 A(4,5,16) 118.4622 -DE/DX = 0.0 ! ! A16 A(6,5,16) 120.5881 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.4381 -DE/DX = 0.0 ! ! A18 A(5,6,15) 120.1026 -DE/DX = 0.0 ! ! A19 A(7,6,15) 119.4589 -DE/DX = 0.0 ! ! A20 A(6,7,8) 118.6284 -DE/DX = 0.0 ! ! A21 A(6,7,12) 120.6533 -DE/DX = 0.0 ! ! A22 A(8,7,12) 120.6682 -DE/DX = 0.0 ! ! A23 A(7,8,9) 120.5827 -DE/DX = 0.0 ! ! A24 A(7,8,11) 119.4187 -DE/DX = 0.0 ! ! A25 A(9,8,11) 119.998 -DE/DX = 0.0 ! ! A26 A(4,9,8) 120.7411 -DE/DX = 0.0 ! ! A27 A(4,9,10) 119.4509 -DE/DX = 0.0 ! ! A28 A(8,9,10) 119.8078 -DE/DX = 0.0 ! ! A29 A(7,12,13) 116.1326 -DE/DX = 0.0 ! ! A30 A(7,12,14) 116.0907 -DE/DX = 0.0 ! ! A31 A(13,12,14) 112.5885 -DE/DX = 0.0 ! ! A32 A(1,18,19) 111.2293 -DE/DX = 0.0 ! ! A33 A(1,18,34) 107.8843 -DE/DX = 0.0 ! ! A34 A(1,18,35) 109.0689 -DE/DX = 0.0 ! ! A35 A(19,18,34) 108.6203 -DE/DX = 0.0 ! ! A36 A(19,18,35) 113.0403 -DE/DX = 0.0 ! ! A37 A(34,18,35) 106.7752 -DE/DX = 0.0 ! ! A38 A(18,19,20) 113.32 -DE/DX = 0.0 ! ! A39 A(18,19,27) 112.9712 -DE/DX = 0.0 ! ! A40 A(20,19,27) 113.4507 -DE/DX = 0.0 ! ! A41 A(19,20,21) 113.294 -DE/DX = 0.0 ! ! A42 A(19,20,25) 109.6946 -DE/DX = 0.0 ! ! A43 A(19,20,26) 109.3611 -DE/DX = 0.0 ! ! A44 A(21,20,25) 109.547 -DE/DX = 0.0 ! ! A45 A(21,20,26) 109.1563 -DE/DX = 0.0 ! ! A46 A(25,20,26) 105.491 -DE/DX = 0.0 ! ! A47 A(20,21,22) 111.1114 -DE/DX = 0.0 ! ! A48 A(20,21,23) 110.659 -DE/DX = 0.0 ! ! A49 A(20,21,24) 110.8877 -DE/DX = 0.0 ! ! A50 A(22,21,23) 108.2578 -DE/DX = 0.0 ! ! A51 A(22,21,24) 107.594 -DE/DX = 0.0 ! ! A52 A(23,21,24) 108.2091 -DE/DX = 0.0 ! ! A53 A(19,27,28) 113.0616 -DE/DX = 0.0 ! ! A54 A(19,27,32) 107.4837 -DE/DX = 0.0 ! ! A55 A(19,27,33) 111.7524 -DE/DX = 0.0 ! ! A56 A(28,27,32) 108.4817 -DE/DX = 0.0 ! ! A57 A(28,27,33) 109.3085 -DE/DX = 0.0 ! ! A58 A(32,27,33) 106.4739 -DE/DX = 0.0 ! ! A59 A(27,28,29) 110.0902 -DE/DX = 0.0 ! ! A60 A(27,28,30) 112.0496 -DE/DX = 0.0 ! ! A61 A(27,28,31) 110.4333 -DE/DX = 0.0 ! ! A62 A(29,28,30) 107.4358 -DE/DX = 0.0 ! ! A63 A(29,28,31) 108.6357 -DE/DX = 0.0 ! ! A64 A(30,28,31) 108.0804 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -175.8788 -DE/DX = 0.0 ! ! D2 D(36,1,2,3) -53.9671 -DE/DX = 0.0 ! ! D3 D(37,1,2,3) 63.986 -DE/DX = 0.0 ! ! D4 D(2,1,18,19) -178.7812 -DE/DX = 0.0 ! ! D5 D(2,1,18,34) -59.7501 -DE/DX = 0.0 ! ! D6 D(2,1,18,35) 55.8715 -DE/DX = 0.0 ! ! D7 D(36,1,18,19) 61.5465 -DE/DX = 0.0 ! ! D8 D(36,1,18,34) -179.4223 -DE/DX = 0.0 ! ! D9 D(36,1,18,35) -63.8007 -DE/DX = 0.0 ! ! D10 D(37,1,18,19) -59.1753 -DE/DX = 0.0 ! ! D11 D(37,1,18,34) 59.8558 -DE/DX = 0.0 ! ! D12 D(37,1,18,35) 175.4774 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -179.8358 -DE/DX = 0.0 ! ! D14 D(1,2,3,17) 0.1473 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 179.696 -DE/DX = 0.0 ! ! D16 D(2,3,4,9) -0.2077 -DE/DX = 0.0 ! ! D17 D(17,3,4,5) -0.2867 -DE/DX = 0.0 ! ! D18 D(17,3,4,9) 179.8096 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -179.8295 -DE/DX = 0.0 ! ! D20 D(3,4,5,16) -0.0146 -DE/DX = 0.0 ! ! D21 D(9,4,5,6) 0.0785 -DE/DX = 0.0 ! ! D22 D(9,4,5,16) 179.8934 -DE/DX = 0.0 ! ! D23 D(3,4,9,8) 179.8223 -DE/DX = 0.0 ! ! D24 D(3,4,9,10) -0.0201 -DE/DX = 0.0 ! ! D25 D(5,4,9,8) -0.0811 -DE/DX = 0.0 ! ! D26 D(5,4,9,10) -179.9235 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -0.0453 -DE/DX = 0.0 ! ! D28 D(4,5,6,15) -179.8019 -DE/DX = 0.0 ! ! D29 D(16,5,6,7) -179.8563 -DE/DX = 0.0 ! ! D30 D(16,5,6,15) 0.3871 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 0.0131 -DE/DX = 0.0 ! ! D32 D(5,6,7,12) -177.4312 -DE/DX = 0.0 ! ! D33 D(15,6,7,8) 179.7712 -DE/DX = 0.0 ! ! D34 D(15,6,7,12) 2.327 -DE/DX = 0.0 ! ! D35 D(6,7,8,9) -0.0159 -DE/DX = 0.0 ! ! D36 D(6,7,8,11) -179.7343 -DE/DX = 0.0 ! ! D37 D(12,7,8,9) 177.4279 -DE/DX = 0.0 ! ! D38 D(12,7,8,11) -2.2904 -DE/DX = 0.0 ! ! D39 D(6,7,12,13) -159.0648 -DE/DX = 0.0 ! ! D40 D(6,7,12,14) -23.2875 -DE/DX = 0.0 ! ! D41 D(8,7,12,13) 23.5433 -DE/DX = 0.0 ! ! D42 D(8,7,12,14) 159.3207 -DE/DX = 0.0 ! ! D43 D(7,8,9,4) 0.0509 -DE/DX = 0.0 ! ! D44 D(7,8,9,10) 179.8927 -DE/DX = 0.0 ! ! D45 D(11,8,9,4) 179.7676 -DE/DX = 0.0 ! ! D46 D(11,8,9,10) -0.3906 -DE/DX = 0.0 ! ! D47 D(1,18,19,20) -72.9097 -DE/DX = 0.0 ! ! D48 D(1,18,19,27) 156.2907 -DE/DX = 0.0 ! ! D49 D(34,18,19,20) 168.5004 -DE/DX = 0.0 ! ! D50 D(34,18,19,27) 37.7009 -DE/DX = 0.0 ! ! D51 D(35,18,19,20) 50.1893 -DE/DX = 0.0 ! ! D52 D(35,18,19,27) -80.6103 -DE/DX = 0.0 ! ! D53 D(18,19,20,21) 117.7637 -DE/DX = 0.0 ! ! D54 D(18,19,20,25) -119.4834 -DE/DX = 0.0 ! ! D55 D(18,19,20,26) -4.2399 -DE/DX = 0.0 ! ! D56 D(27,19,20,21) -111.676 -DE/DX = 0.0 ! ! D57 D(27,19,20,25) 11.0769 -DE/DX = 0.0 ! ! D58 D(27,19,20,26) 126.3204 -DE/DX = 0.0 ! ! D59 D(18,19,27,28) -162.6939 -DE/DX = 0.0 ! ! D60 D(18,19,27,32) -43.0027 -DE/DX = 0.0 ! ! D61 D(18,19,27,33) 73.4712 -DE/DX = 0.0 ! ! D62 D(20,19,27,28) 66.5721 -DE/DX = 0.0 ! ! D63 D(20,19,27,32) -173.7367 -DE/DX = 0.0 ! ! D64 D(20,19,27,33) -57.2628 -DE/DX = 0.0 ! ! D65 D(19,20,21,22) 59.9886 -DE/DX = 0.0 ! ! D66 D(19,20,21,23) -179.7138 -DE/DX = 0.0 ! ! D67 D(19,20,21,24) -59.6251 -DE/DX = 0.0 ! ! D68 D(25,20,21,22) -62.846 -DE/DX = 0.0 ! ! D69 D(25,20,21,23) 57.4516 -DE/DX = 0.0 ! ! D70 D(25,20,21,24) 177.5403 -DE/DX = 0.0 ! ! D71 D(26,20,21,22) -177.8935 -DE/DX = 0.0 ! ! D72 D(26,20,21,23) -57.596 -DE/DX = 0.0 ! ! D73 D(26,20,21,24) 62.4928 -DE/DX = 0.0 ! ! D74 D(19,27,28,29) 176.6212 -DE/DX = 0.0 ! ! D75 D(19,27,28,30) -63.8824 -DE/DX = 0.0 ! ! D76 D(19,27,28,31) 56.6632 -DE/DX = 0.0 ! ! D77 D(32,27,28,29) 57.5047 -DE/DX = 0.0 ! ! D78 D(32,27,28,30) 177.0011 -DE/DX = 0.0 ! ! D79 D(32,27,28,31) -62.4533 -DE/DX = 0.0 ! ! D80 D(33,27,28,29) -58.2123 -DE/DX = 0.0 ! ! D81 D(33,27,28,30) 61.2842 -DE/DX = 0.0 ! ! D82 D(33,27,28,31) -178.1702 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060014 -0.363941 -0.125297 2 8 0 0.042689 -0.261936 1.307305 3 6 0 1.304117 -0.245632 1.810659 4 6 0 1.323941 -0.143036 3.287480 5 6 0 2.567837 -0.122847 3.937167 6 6 0 2.649530 -0.031752 5.317861 7 6 0 1.479196 0.043615 6.098706 8 6 0 0.230735 0.024053 5.447026 9 6 0 0.157431 -0.067282 4.064329 10 1 0 -0.810508 -0.083099 3.575719 11 1 0 -0.680970 0.085940 6.037055 12 7 0 1.556195 0.188327 7.477359 13 1 0 0.735757 -0.087620 8.000835 14 1 0 2.416022 -0.122863 7.910033 15 1 0 3.620939 -0.013954 5.806886 16 1 0 3.467689 -0.183364 3.333501 17 8 0 2.294555 -0.309820 1.105173 18 6 0 -1.543383 -0.259701 -0.467094 19 7 0 -1.764353 -0.380873 -1.905362 20 6 0 -1.341528 0.812031 -2.663816 21 6 0 -0.219739 0.526065 -3.666316 22 1 0 -0.531179 -0.220213 -4.404294 23 1 0 0.063867 1.441154 -4.201386 24 1 0 0.668990 0.137718 -3.157556 25 1 0 -2.206227 1.241652 -3.191565 26 1 0 -1.009000 1.590528 -1.962848 27 6 0 -3.116433 -0.835491 -2.239848 28 6 0 -3.234244 -1.363323 -3.670398 29 1 0 -4.246350 -1.744610 -3.848909 30 1 0 -3.041813 -0.582395 -4.414000 31 1 0 -2.519538 -2.175887 -3.838164 32 1 0 -3.371703 -1.646506 -1.548124 33 1 0 -3.869578 -0.037374 -2.080314 34 1 0 -2.063306 -1.081463 0.037087 35 1 0 -1.946718 0.680690 -0.044465 36 1 0 0.534379 0.431847 -0.584516 37 1 0 0.348744 -1.321950 -0.461188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439896 0.000000 3 C 2.371239 1.358245 0.000000 4 C 3.689332 2.361532 1.480513 0.000000 5 C 4.844310 3.648547 2.476712 1.403488 0.000000 6 C 6.089331 4.788858 3.762492 2.427348 1.386105 7 C 6.424444 5.011431 4.301356 2.821690 2.425922 8 C 5.593376 4.153847 3.801058 2.426244 2.786270 9 C 4.205741 2.766268 2.534901 1.403559 2.414397 10 H 3.786771 2.430151 2.759256 2.154657 3.397858 11 H 6.209876 4.797420 4.681125 3.410610 3.873999 12 N 7.792144 6.368909 5.688880 4.209374 3.695025 13 H 8.169677 6.731573 6.218222 4.750237 4.457707 14 H 8.411623 7.017697 6.201110 4.749847 3.975765 15 H 6.990186 5.754268 4.625059 3.411784 2.148658 16 H 4.943741 3.980234 2.646501 2.144622 1.085269 17 O 2.657251 2.261427 1.217703 2.394237 2.851286 18 C 1.525803 2.379942 3.646452 4.725672 6.026473 19 N 2.464486 3.687923 4.821059 6.046464 7.278021 20 C 3.077218 4.340422 5.304622 6.590508 7.728526 21 C 3.654647 5.042491 5.737152 7.154434 8.124323 22 H 4.307258 5.740508 6.480325 7.912700 8.899065 23 H 4.459621 5.765990 6.366173 7.757613 8.657483 24 H 3.158751 4.526252 5.023296 6.484309 7.349055 25 H 4.072611 5.249593 6.289418 7.507161 8.687484 26 H 2.845544 3.902765 4.791800 6.001150 7.109121 27 C 3.746382 4.784486 6.024600 7.123746 8.424625 28 C 4.862329 6.060435 7.203328 8.407033 9.647693 29 H 5.770350 6.868822 8.067548 9.193542 10.473120 30 H 5.227984 6.507701 7.599138 8.863725 10.070817 31 H 4.808096 6.058388 7.089106 8.347432 9.515889 32 H 3.825793 4.661393 5.925130 6.905980 8.227277 33 H 4.294359 5.179983 6.476895 7.469740 8.812361 34 H 2.134100 2.592353 3.896628 4.787394 6.130013 35 H 2.158110 2.583325 3.855838 4.741054 6.072913 36 H 1.094287 2.074146 2.605444 3.993276 4.988814 37 H 1.094389 2.084434 2.689328 4.048871 5.070281 6 7 8 9 10 6 C 0.000000 7 C 1.408929 0.000000 8 C 2.422884 1.408447 0.000000 9 C 2.789831 2.428589 1.387648 0.000000 10 H 3.874217 3.409437 2.144169 1.084388 0.000000 11 H 3.409300 2.161460 1.087736 2.148963 2.470532 12 N 2.430483 1.388364 2.430243 3.697384 4.571406 13 H 3.296058 2.046465 2.605659 3.978813 4.687495 14 H 2.604262 2.046036 3.295978 4.460242 5.403550 15 H 1.087703 2.162299 3.409462 3.877529 4.961916 16 H 2.151757 3.413501 3.871419 3.391960 4.286222 17 O 4.236752 5.071992 4.818975 3.658241 3.974471 18 C 7.148300 7.234481 6.181006 4.843923 4.112497 19 N 8.472261 8.646728 7.629021 6.279237 5.571422 20 C 8.963687 9.237356 8.299319 6.948958 6.325744 21 C 9.447714 9.923447 9.138269 7.762551 7.291582 22 H 10.230970 10.696926 9.883759 8.497950 7.986078 23 H 9.973524 10.490385 9.753353 8.402749 7.973158 24 H 8.705398 9.292130 8.616486 7.242882 6.897439 25 H 9.879791 10.066120 9.057957 7.742622 7.035562 26 H 8.308150 8.577454 7.674440 6.358913 5.789314 27 C 9.539984 9.561595 8.427953 7.144997 6.301127 28 C 10.825002 10.937613 9.851818 8.544542 7.747237 29 H 11.598134 11.616138 10.468375 9.210106 8.348097 30 H 11.287325 11.460732 10.407554 9.076484 8.310453 31 H 10.730768 10.938805 9.930685 8.605916 7.890894 32 H 9.273857 9.212043 8.043659 6.815304 5.937822 33 H 9.860619 9.773040 8.571884 7.346723 6.430452 34 H 7.155368 7.110439 5.979317 4.709450 3.884347 35 H 7.098423 7.062669 5.943816 4.676441 3.870411 36 H 6.287038 6.760833 6.052933 4.690734 4.402437 37 H 6.352608 6.795211 6.060746 4.700117 4.378953 11 12 13 14 15 11 H 0.000000 12 N 2.662681 0.000000 13 H 2.427689 1.011579 0.000000 14 H 3.625329 1.011607 1.683086 0.000000 15 H 4.309220 2.663562 3.625343 2.426296 0.000000 16 H 4.959144 4.578595 5.408940 4.696202 2.483913 17 O 5.773546 6.434134 7.073145 6.808511 4.894174 18 C 6.570173 8.539464 8.770970 9.266708 8.129787 19 N 8.029547 9.969227 10.221022 10.671649 9.413542 20 C 8.756067 10.565474 10.902260 11.260529 9.851961 21 C 9.724292 11.289354 11.722287 11.890341 10.236405 22 H 10.446910 12.070531 12.470363 12.662470 11.025010 23 H 10.354567 11.840174 12.315957 12.436449 10.720803 24 H 9.293328 10.671978 11.160866 11.207656 9.439186 25 H 9.424940 11.361833 11.648694 12.102585 10.793727 26 H 8.146769 9.882505 10.253553 10.589631 9.185830 27 C 8.676844 10.830779 10.966780 11.581709 10.526967 28 C 10.141706 12.232269 12.393789 12.944908 11.774262 29 H 10.667479 12.872067 12.960843 13.612126 12.574728 30 H 10.735212 12.772631 12.986261 13.486323 12.214004 31 H 10.296414 12.257332 12.454707 12.907161 11.636426 32 H 8.232639 10.445580 10.511136 11.192676 10.279029 33 H 8.722047 10.992683 11.083375 11.803521 10.877331 34 H 6.266841 8.370831 8.499633 9.108599 8.169504 35 H 6.240250 8.312079 8.515447 9.107867 8.106765 36 H 6.741063 8.130021 8.603410 8.718122 7.111654 37 H 6.728270 8.170643 8.560326 8.705676 7.190749 16 17 18 19 20 16 H 0.000000 17 O 2.521443 0.000000 18 C 6.289769 4.147808 0.000000 19 N 7.406683 5.054019 1.460180 0.000000 20 C 7.751593 5.355832 2.452539 1.475484 0.000000 21 C 7.943416 5.457792 3.550280 2.511837 1.531403 22 H 8.710096 6.192499 4.065423 2.791270 2.179784 23 H 8.426125 6.016765 4.406938 3.454547 2.176018 24 H 7.075989 4.584061 3.505870 2.785334 2.177306 25 H 8.763588 6.412961 3.180592 2.117111 1.100362 26 H 7.158125 4.892602 2.438483 2.111939 1.099085 27 C 8.650904 6.383125 2.438991 1.465155 2.458528 28 C 9.765388 7.381299 3.786575 2.498227 3.054136 29 H 10.655087 8.329765 4.576861 3.434743 4.047079 30 H 10.127023 7.681952 4.234087 2.822371 2.810433 31 H 9.552477 7.148027 3.998595 2.743739 3.419716 32 H 8.529263 6.397906 2.536653 2.076781 3.377985 33 H 9.119550 6.943925 2.839558 2.140228 2.730019 34 H 6.501141 4.552713 1.095358 2.086458 3.376560 35 H 6.439957 4.504573 1.107082 2.150142 2.691562 36 H 4.932915 2.550165 2.192971 2.772961 2.826138 37 H 5.042208 2.695195 2.169920 2.726984 3.501781 21 22 23 24 25 21 C 0.000000 22 H 1.094777 0.000000 23 H 1.097324 1.776342 0.000000 24 H 1.095212 1.767167 1.776148 0.000000 25 H 2.164160 2.532498 2.492563 3.080049 0.000000 26 H 2.158198 3.076972 2.486847 2.520641 1.750661 27 C 3.504209 3.427379 4.375505 4.014816 2.459423 28 C 3.557674 3.025204 4.361717 4.213237 2.841126 29 H 4.626327 4.053977 5.371341 5.308643 3.675862 30 H 3.122790 2.536642 3.712843 3.983374 2.349404 31 H 3.552345 2.845828 4.459697 3.997838 3.492253 32 H 4.375120 4.273242 5.326968 4.701162 3.521461 33 H 4.019228 4.071759 4.707121 4.667945 2.374347 34 H 4.438252 4.776508 5.371510 4.376938 3.980136 35 H 4.015492 4.671562 4.679824 4.102205 3.207220 36 H 3.174124 4.018868 3.784419 2.593292 3.868256 37 H 3.743151 4.187622 4.658861 3.082789 4.533750 26 27 28 29 30 26 H 0.000000 27 C 3.225457 0.000000 28 C 4.073411 1.529366 0.000000 29 H 5.016055 2.166169 1.096177 0.000000 30 H 3.855135 2.190105 1.095364 1.766629 0.000000 31 H 4.470394 2.169691 1.095085 1.779886 1.773013 32 H 4.028989 1.096080 2.145491 2.463380 3.074801 33 H 3.293444 1.108905 2.165677 2.486873 2.535416 34 H 3.500120 2.520716 3.898203 4.506263 4.584617 35 H 2.321060 2.913201 4.356960 5.064008 4.678403 36 H 2.371573 4.204128 5.191129 6.184544 5.336926 37 H 3.546968 3.925267 4.810254 5.724524 5.259994 31 32 33 34 35 31 H 0.000000 32 H 2.500142 0.000000 33 H 3.079917 1.766469 0.000000 34 H 4.052590 2.131682 2.972562 0.000000 35 H 4.783337 3.115672 2.890967 1.767887 0.000000 36 H 5.168453 4.528307 4.674657 3.069929 2.551356 37 H 4.512230 3.889536 4.697440 2.474691 3.074633 36 37 36 H 0.000000 37 H 1.767901 0.000000 Stoichiometry C13H20N2O2 Framework group C1[X(C13H20N2O2)] Deg. of freedom 105 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 -1.321583 0.430421 -0.223122 2 8 0 0.039205 -0.021341 -0.090958 3 6 0 0.997120 0.924367 -0.272250 4 6 0 2.366076 0.380433 -0.123884 5 6 0 3.451767 1.253553 -0.293344 6 6 0 4.756212 0.801304 -0.170131 7 6 0 5.017749 -0.550208 0.130029 8 6 0 3.928460 -1.426566 0.300815 9 6 0 2.625455 -0.965987 0.175869 10 1 0 1.796195 -1.652072 0.308211 11 1 0 4.115530 -2.471709 0.537143 12 7 0 6.320392 -0.996792 0.306773 13 1 0 6.470012 -1.990707 0.192582 14 1 0 7.044165 -0.442052 -0.131137 15 1 0 5.587284 1.490698 -0.301098 16 1 0 3.247561 2.293563 -0.526775 17 8 0 0.734710 2.085585 -0.528205 18 6 0 -2.213716 -0.758825 0.120193 19 7 0 -3.626773 -0.415012 -0.010918 20 6 0 -4.115565 0.467374 1.065897 21 6 0 -4.607407 1.826169 0.558984 22 1 0 -5.434539 1.707320 -0.148310 23 1 0 -4.955371 2.447883 1.393558 24 1 0 -3.805116 2.364087 0.042783 25 1 0 -4.924413 -0.034361 1.618005 26 1 0 -3.313033 0.625278 1.800062 27 6 0 -4.480657 -1.583366 -0.240064 28 6 0 -5.860687 -1.218400 -0.788951 29 1 0 -6.435265 -2.128129 -0.998371 30 1 0 -6.440879 -0.620105 -0.078148 31 1 0 -5.763657 -0.644498 -1.716546 32 1 0 -3.973867 -2.223233 -0.971588 33 1 0 -4.600843 -2.191244 0.679560 34 1 0 -1.983481 -1.566209 -0.583321 35 1 0 -1.949811 -1.129492 1.129446 36 1 0 -1.482215 1.283081 0.443686 37 1 0 -1.504259 0.768975 -1.247670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3513586 0.1451035 0.1347921 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17756 -19.11767 -14.35350 -14.31991 -10.30020 Alpha occ. eigenvalues -- -10.23924 -10.22951 -10.20698 -10.20663 -10.20511 Alpha occ. eigenvalues -- -10.19351 -10.19095 -10.18781 -10.18716 -10.18712 Alpha occ. eigenvalues -- -10.17275 -10.16795 -1.08525 -0.99621 -0.92930 Alpha occ. eigenvalues -- -0.91533 -0.84294 -0.77069 -0.75321 -0.74715 Alpha occ. eigenvalues -- -0.74110 -0.70703 -0.64089 -0.62391 -0.61768 Alpha occ. eigenvalues -- -0.60286 -0.56844 -0.55724 -0.53098 -0.51985 Alpha occ. eigenvalues -- -0.50392 -0.48899 -0.47392 -0.45922 -0.45303 Alpha occ. eigenvalues -- -0.44417 -0.43821 -0.42518 -0.42161 -0.42027 Alpha occ. eigenvalues -- -0.40858 -0.40473 -0.39109 -0.38209 -0.37853 Alpha occ. eigenvalues -- -0.37435 -0.35993 -0.35361 -0.34805 -0.34195 Alpha occ. eigenvalues -- -0.33513 -0.33216 -0.32736 -0.30930 -0.28716 Alpha occ. eigenvalues -- -0.25915 -0.25229 -0.21016 -0.20726 Alpha virt. eigenvalues -- -0.02511 0.00031 0.06603 0.08154 0.08536 Alpha virt. eigenvalues -- 0.10511 0.10700 0.11472 0.11493 0.12737 Alpha virt. eigenvalues -- 0.13206 0.13940 0.15926 0.16019 0.16556 Alpha virt. eigenvalues -- 0.17156 0.17174 0.17890 0.18243 0.18809 Alpha virt. eigenvalues -- 0.19383 0.19678 0.20740 0.21348 0.21876 Alpha virt. eigenvalues -- 0.22162 0.24319 0.24906 0.25286 0.26314 Alpha virt. eigenvalues -- 0.28071 0.28582 0.29498 0.31383 0.32307 Alpha virt. eigenvalues -- 0.33341 0.35186 0.38888 0.40600 0.49759 Alpha virt. eigenvalues -- 0.50247 0.51161 0.51528 0.52895 0.53418 Alpha virt. eigenvalues -- 0.53630 0.54847 0.55276 0.55794 0.56458 Alpha virt. eigenvalues -- 0.56793 0.58063 0.58680 0.59193 0.59680 Alpha virt. eigenvalues -- 0.60282 0.61714 0.61921 0.62208 0.62690 Alpha virt. eigenvalues -- 0.63981 0.65075 0.65847 0.66659 0.66960 Alpha virt. eigenvalues -- 0.68400 0.69507 0.70932 0.71225 0.74418 Alpha virt. eigenvalues -- 0.76108 0.76994 0.78498 0.78618 0.79689 Alpha virt. eigenvalues -- 0.81197 0.82992 0.83629 0.83784 0.84678 Alpha virt. eigenvalues -- 0.85437 0.85905 0.87275 0.87733 0.88306 Alpha virt. eigenvalues -- 0.88835 0.89248 0.89847 0.90219 0.91518 Alpha virt. eigenvalues -- 0.91842 0.92150 0.94263 0.94661 0.96506 Alpha virt. eigenvalues -- 0.96822 0.97226 0.97525 0.98314 0.99959 Alpha virt. eigenvalues -- 1.00767 1.01859 1.02546 1.03134 1.04877 Alpha virt. eigenvalues -- 1.05317 1.09240 1.10198 1.11393 1.14740 Alpha virt. eigenvalues -- 1.17030 1.17300 1.18346 1.22079 1.25046 Alpha virt. eigenvalues -- 1.26332 1.27574 1.30936 1.31830 1.33714 Alpha virt. eigenvalues -- 1.35224 1.36258 1.36873 1.40996 1.44075 Alpha virt. eigenvalues -- 1.44317 1.45309 1.46898 1.48028 1.49890 Alpha virt. eigenvalues -- 1.51402 1.51452 1.53944 1.54638 1.63622 Alpha virt. eigenvalues -- 1.64361 1.65930 1.69629 1.73171 1.74607 Alpha virt. eigenvalues -- 1.76359 1.77073 1.77828 1.78182 1.78774 Alpha virt. eigenvalues -- 1.85178 1.86741 1.87462 1.89289 1.89702 Alpha virt. eigenvalues -- 1.91436 1.92557 1.94517 1.95398 1.96075 Alpha virt. eigenvalues -- 1.96433 1.96966 1.97578 1.99564 2.01032 Alpha virt. eigenvalues -- 2.02428 2.04320 2.04821 2.05272 2.05939 Alpha virt. eigenvalues -- 2.08305 2.08757 2.12547 2.13197 2.13897 Alpha virt. eigenvalues -- 2.16237 2.17735 2.18795 2.20478 2.20647 Alpha virt. eigenvalues -- 2.22549 2.26251 2.28711 2.29915 2.31545 Alpha virt. eigenvalues -- 2.32934 2.34017 2.35195 2.36375 2.37901 Alpha virt. eigenvalues -- 2.38871 2.41754 2.44258 2.45212 2.49219 Alpha virt. eigenvalues -- 2.50274 2.52360 2.52665 2.58326 2.61058 Alpha virt. eigenvalues -- 2.62984 2.64034 2.65770 2.68190 2.69042 Alpha virt. eigenvalues -- 2.72790 2.75110 2.76733 2.81068 2.81770 Alpha virt. eigenvalues -- 2.86168 2.88984 2.91228 2.91771 2.99180 Alpha virt. eigenvalues -- 3.04305 3.16372 3.23485 3.44039 3.82739 Alpha virt. eigenvalues -- 3.98390 4.06009 4.08843 4.11731 4.13817 Alpha virt. eigenvalues -- 4.19262 4.22232 4.27624 4.31779 4.32356 Alpha virt. eigenvalues -- 4.43567 4.44467 4.47382 4.49628 4.58066 Alpha virt. eigenvalues -- 4.74211 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.907651 0.175089 -0.015719 0.006680 -0.000136 0.000001 2 O 0.175089 8.318554 0.247994 -0.089469 0.004702 -0.000047 3 C -0.015719 0.247994 4.381072 0.353309 -0.039483 0.006111 4 C 0.006680 -0.089469 0.353309 4.916053 0.511079 -0.033771 5 C -0.000136 0.004702 -0.039483 0.511079 4.987349 0.498118 6 C 0.000001 -0.000047 0.006111 -0.033771 0.498118 5.030392 7 C 0.000000 -0.000003 0.000611 -0.027942 -0.014088 0.527295 8 C -0.000005 0.000504 0.004718 -0.025875 -0.044062 -0.046641 9 C -0.000394 0.001716 -0.041572 0.492851 -0.069217 -0.042419 10 H -0.000602 0.012335 -0.010795 -0.035181 0.005855 0.000535 11 H 0.000000 -0.000001 -0.000149 0.003148 0.000610 0.005568 12 N 0.000000 0.000000 0.000000 0.000449 0.004891 -0.069929 13 H 0.000000 0.000000 0.000000 0.000002 -0.000141 0.005399 14 H 0.000000 0.000000 0.000000 0.000001 -0.000095 -0.008229 15 H 0.000000 0.000000 -0.000159 0.003237 -0.035702 0.350097 16 H -0.000018 0.000315 -0.009493 -0.039002 0.350611 -0.040558 17 O 0.002116 -0.087248 0.534277 -0.080018 0.000727 0.000851 18 C 0.364632 -0.034987 0.004002 0.000050 -0.000003 0.000000 19 N -0.055557 0.001818 0.000012 0.000001 0.000000 0.000000 20 C -0.002548 -0.000106 -0.000008 0.000000 0.000000 0.000000 21 C -0.000349 0.000011 0.000000 0.000000 0.000000 0.000000 22 H -0.000048 0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.000014 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.001149 0.000006 -0.000003 0.000000 0.000000 0.000000 25 H 0.000120 0.000001 0.000000 0.000000 0.000000 0.000000 26 H -0.002130 -0.000024 -0.000001 0.000000 0.000000 0.000000 27 C 0.004160 -0.000039 0.000001 0.000000 0.000000 0.000000 28 C -0.000164 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 31 H -0.000011 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000172 -0.000010 0.000000 0.000000 0.000000 0.000000 33 H -0.000245 0.000004 0.000000 0.000000 0.000000 0.000000 34 H -0.031010 0.002444 -0.000052 -0.000030 0.000000 0.000000 35 H -0.054697 0.006245 0.000138 -0.000016 0.000000 0.000000 36 H 0.369659 -0.033669 -0.003529 0.000099 -0.000009 0.000000 37 H 0.360637 -0.031046 -0.003026 -0.000078 -0.000001 0.000000 7 8 9 10 11 12 1 C 0.000000 -0.000005 -0.000394 -0.000602 0.000000 0.000000 2 O -0.000003 0.000504 0.001716 0.012335 -0.000001 0.000000 3 C 0.000611 0.004718 -0.041572 -0.010795 -0.000149 0.000000 4 C -0.027942 -0.025875 0.492851 -0.035181 0.003148 0.000449 5 C -0.014088 -0.044062 -0.069217 0.005855 0.000610 0.004891 6 C 0.527295 -0.046641 -0.042419 0.000535 0.005568 -0.069929 7 C 4.478355 0.530924 -0.015655 0.003543 -0.045417 0.313048 8 C 0.530924 5.022119 0.500963 -0.043007 0.348755 -0.070122 9 C -0.015655 0.500963 5.008921 0.352029 -0.034972 0.005014 10 H 0.003543 -0.043007 0.352029 0.569319 -0.005522 -0.000107 11 H -0.045417 0.348755 -0.034972 -0.005522 0.609112 -0.007886 12 N 0.313048 -0.070122 0.005014 -0.000107 -0.007886 6.995640 13 H -0.021208 -0.008287 -0.000083 -0.000008 0.005851 0.313586 14 H -0.021200 0.005414 -0.000140 0.000003 -0.000118 0.313582 15 H -0.045685 0.005541 0.000613 0.000017 -0.000176 -0.007872 16 H 0.003424 0.000494 0.006136 -0.000177 0.000018 -0.000103 17 O -0.000006 -0.000066 0.004274 0.000115 0.000000 0.000000 18 C 0.000000 0.000001 -0.000067 0.000051 0.000000 0.000000 19 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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-0.045685 0.003424 -0.000006 0.000000 8 C -0.008287 0.005414 0.005541 0.000494 -0.000066 0.000001 9 C -0.000083 -0.000140 0.000613 0.006136 0.004274 -0.000067 10 H -0.000008 0.000003 0.000017 -0.000177 0.000115 0.000051 11 H 0.005851 -0.000118 -0.000176 0.000018 0.000000 0.000000 12 N 0.313586 0.313582 -0.007872 -0.000103 0.000000 0.000000 13 H 0.408670 -0.030303 -0.000121 0.000003 0.000000 0.000000 14 H -0.030303 0.408001 0.005889 -0.000007 0.000000 0.000000 15 H -0.000121 0.005889 0.606169 -0.005135 0.000001 0.000000 16 H 0.000003 -0.000007 -0.005135 0.558860 0.014656 0.000000 17 O 0.000000 0.000000 0.000001 0.014656 8.099697 0.001096 18 C 0.000000 0.000000 0.000000 0.000000 0.001096 4.972119 19 N 0.000000 0.000000 0.000000 0.000000 0.000006 0.297532 20 C 0.000000 0.000000 0.000000 0.000000 -0.000002 -0.033686 21 C 0.000000 0.000000 0.000000 0.000000 0.000001 0.003069 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000062 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000237 24 H 0.000000 0.000000 0.000000 0.000000 -0.000004 -0.000421 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.001315 26 H 0.000000 0.000000 0.000000 0.000000 -0.000004 -0.008676 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.043134 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.004922 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000151 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000030 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000043 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.006100 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.005039 34 H 0.000000 0.000000 0.000000 0.000000 -0.000008 0.366563 35 H 0.000000 0.000000 0.000000 0.000000 -0.000008 0.340556 36 H 0.000000 0.000000 0.000000 -0.000003 0.008678 -0.038855 37 H 0.000000 0.000000 0.000000 -0.000001 0.004556 -0.038180 19 20 21 22 23 24 1 C -0.055557 -0.002548 -0.000349 -0.000048 -0.000014 0.001149 2 O 0.001818 -0.000106 0.000011 0.000000 0.000000 0.000006 3 C 0.000012 -0.000008 0.000000 0.000000 0.000000 -0.000003 4 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000006 -0.000002 0.000001 0.000000 0.000000 -0.000004 18 C 0.297532 -0.033686 0.003069 0.000062 -0.000237 -0.000421 19 N 6.899603 0.262058 -0.057682 -0.000571 0.004888 0.000345 20 C 0.262058 4.946393 0.380744 -0.033588 -0.029510 -0.033966 21 C -0.057682 0.380744 5.105015 0.376735 0.347688 0.376865 22 H -0.000571 -0.033588 0.376735 0.561290 -0.028835 -0.029685 23 H 0.004888 -0.029510 0.347688 -0.028835 0.598491 -0.027909 24 H 0.000345 -0.033966 0.376865 -0.029685 -0.027909 0.555448 25 H -0.038717 0.363397 -0.050779 -0.004333 0.001390 0.005176 26 H -0.038392 0.367229 -0.049779 0.005083 0.000611 -0.004323 27 C 0.324092 -0.036902 0.002119 -0.000218 -0.000206 0.000049 28 C -0.060881 -0.001351 -0.000736 0.001512 -0.000033 -0.000047 29 H 0.004040 -0.000273 0.000064 0.000022 0.000001 -0.000001 30 H -0.004489 0.004390 -0.001458 0.001246 0.000050 0.000022 31 H 0.005447 -0.001531 -0.000074 0.001010 0.000042 0.000049 32 H -0.042897 0.006451 -0.000260 -0.000056 0.000003 0.000015 33 H -0.048258 -0.012825 -0.000429 0.000099 0.000060 0.000016 34 H -0.036513 0.006280 -0.000265 0.000014 0.000003 -0.000034 35 H -0.041659 -0.013021 -0.000396 0.000009 0.000060 0.000107 36 H -0.001383 0.004460 -0.001264 0.000012 0.000031 0.001618 37 H 0.009172 -0.001458 0.000223 0.000014 0.000021 0.000456 25 26 27 28 29 30 1 C 0.000120 -0.002130 0.004160 -0.000164 0.000001 0.000001 2 O 0.000001 -0.000024 -0.000039 0.000000 0.000000 0.000000 3 C 0.000000 -0.000001 0.000001 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 -0.000004 0.000000 0.000000 0.000000 0.000000 18 C 0.001315 -0.008676 -0.043134 0.004922 -0.000151 0.000030 19 N -0.038717 -0.038392 0.324092 -0.060881 0.004040 -0.004489 20 C 0.363397 0.367229 -0.036902 -0.001351 -0.000273 0.004390 21 C -0.050779 -0.049779 0.002119 -0.000736 0.000064 -0.001458 22 H -0.004333 0.005083 -0.000218 0.001512 0.000022 0.001246 23 H 0.001390 0.000611 -0.000206 -0.000033 0.000001 0.000050 24 H 0.005176 -0.004323 0.000049 -0.000047 -0.000001 0.000022 25 H 0.616041 -0.029639 -0.009771 -0.002623 0.000076 0.002530 26 H -0.029639 0.607606 0.002704 0.000043 0.000008 -0.000046 27 C -0.009771 0.002704 4.866537 0.379540 -0.027254 -0.032390 28 C -0.002623 0.000043 0.379540 5.112918 0.359147 0.377498 29 H 0.000076 0.000008 -0.027254 0.359147 0.580828 -0.030523 30 H 0.002530 -0.000046 -0.032390 0.377498 -0.030523 0.567541 31 H 0.000491 0.000019 -0.032338 0.366806 -0.025670 -0.032421 32 H 0.000242 -0.000346 0.379474 -0.033076 -0.003723 0.005020 33 H 0.010909 0.001539 0.348754 -0.056658 0.002365 -0.005662 34 H -0.000312 0.000347 -0.007276 0.000291 -0.000026 0.000003 35 H 0.002204 0.009519 -0.003961 -0.000307 0.000017 -0.000003 36 H 0.000026 0.002640 -0.000045 0.000007 0.000000 -0.000001 37 H 0.000013 0.000289 -0.000025 -0.000024 0.000001 0.000000 31 32 33 34 35 36 1 C -0.000011 0.000172 -0.000245 -0.031010 -0.054697 0.369659 2 O 0.000000 -0.000010 0.000004 0.002444 0.006245 -0.033669 3 C 0.000000 0.000000 0.000000 -0.000052 0.000138 -0.003529 4 C 0.000000 0.000000 0.000000 -0.000030 -0.000016 0.000099 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000009 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 9 C 0.000000 0.000000 0.000000 -0.000006 -0.000014 0.000052 10 H 0.000000 0.000000 0.000000 0.000112 0.000155 0.000033 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 17 O 0.000000 0.000000 0.000000 -0.000008 -0.000008 0.008678 18 C -0.000043 -0.006100 -0.005039 0.366563 0.340556 -0.038855 19 N 0.005447 -0.042897 -0.048258 -0.036513 -0.041659 -0.001383 20 C -0.001531 0.006451 -0.012825 0.006280 -0.013021 0.004460 21 C -0.000074 -0.000260 -0.000429 -0.000265 -0.000396 -0.001264 22 H 0.001010 -0.000056 0.000099 0.000014 0.000009 0.000012 23 H 0.000042 0.000003 0.000060 0.000003 0.000060 0.000031 24 H 0.000049 0.000015 0.000016 -0.000034 0.000107 0.001618 25 H 0.000491 0.000242 0.010909 -0.000312 0.002204 0.000026 26 H 0.000019 -0.000346 0.001539 0.000347 0.009519 0.002640 27 C -0.032338 0.379474 0.348754 -0.007276 -0.003961 -0.000045 28 C 0.366806 -0.033076 -0.056658 0.000291 -0.000307 0.000007 29 H -0.025670 -0.003723 0.002365 -0.000026 0.000017 0.000000 30 H -0.032421 0.005020 -0.005662 0.000003 -0.000003 -0.000001 31 H 0.561916 -0.005427 0.006521 -0.000022 0.000031 0.000001 32 H -0.005427 0.603446 -0.046659 0.008245 -0.000874 -0.000009 33 H 0.006521 -0.046659 0.687808 -0.000774 0.007251 -0.000001 34 H -0.000022 0.008245 -0.000774 0.591740 -0.043025 0.005456 35 H 0.000031 -0.000874 0.007251 -0.043025 0.667767 -0.006536 36 H 0.000001 -0.000009 -0.000001 0.005456 -0.006536 0.577741 37 H 0.000021 -0.000035 0.000040 -0.007418 0.006972 -0.045270 37 1 C 0.360637 2 O -0.031046 3 C -0.003026 4 C -0.000078 5 C -0.000001 6 C 0.000000 7 C 0.000000 8 C 0.000001 9 C 0.000047 10 H 0.000034 11 H 0.000000 12 N 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H -0.000001 17 O 0.004556 18 C -0.038180 19 N 0.009172 20 C -0.001458 21 C 0.000223 22 H 0.000014 23 H 0.000021 24 H 0.000456 25 H 0.000013 26 H 0.000289 27 C -0.000025 28 C -0.000024 29 H 0.000001 30 H 0.000000 31 H 0.000021 32 H -0.000035 33 H 0.000040 34 H -0.007418 35 H 0.006972 36 H -0.045270 37 H 0.582350 Mulliken charges: 1 1 C -0.028422 2 O -0.495089 3 C 0.591746 4 C 0.044425 5 C -0.161007 6 C -0.182771 7 C 0.334003 8 C -0.181370 9 C -0.168080 10 H 0.151262 11 H 0.121179 12 N -0.790193 13 H 0.326639 14 H 0.327200 15 H 0.123286 16 H 0.159978 17 O -0.503687 18 C -0.146423 19 N -0.382016 20 C -0.140627 21 C -0.429063 22 H 0.150223 23 H 0.133407 24 H 0.155073 25 H 0.132242 26 H 0.135724 27 C -0.113873 28 C -0.446784 29 H 0.141051 30 H 0.148661 31 H 0.155182 32 H 0.136405 33 H 0.111182 34 H 0.145272 35 H 0.123486 36 H 0.160062 37 H 0.161716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.293357 2 O -0.495089 3 C 0.591746 4 C 0.044425 5 C -0.001028 6 C -0.059486 7 C 0.334003 8 C -0.060192 9 C -0.016818 12 N -0.136354 17 O -0.503687 18 C 0.122335 19 N -0.382016 20 C 0.127339 21 C 0.009640 27 C 0.133714 28 C -0.001889 Electronic spatial extent (au): = 7880.1231 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1072 Y= -3.1525 Z= 0.0355 Tot= 3.7921 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.3378 YY= -101.6707 ZZ= -105.1931 XY= -5.1269 XZ= -7.4230 YZ= 2.0113 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 23.3960 YY= -9.9368 ZZ= -13.4592 XY= -5.1269 XZ= -7.4230 YZ= 2.0113 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 211.9506 YYY= -23.4357 ZZZ= -4.3011 XYY= 24.5407 XXY= -39.7771 XXZ= -35.4830 XZZ= -17.5911 YZZ= 2.8195 YYZ= 2.5133 XYZ= -4.1845 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7609.6926 YYYY= -980.4654 ZZZZ= -272.3247 XXXY= -207.3821 XXXZ= -321.0493 YYYX= -60.9929 YYYZ= 2.2172 ZZZX= -7.2640 ZZZY= -0.5315 XXYY= -1539.9542 XXZZ= -1698.1401 YYZZ= -211.9617 XXYZ= 18.2980 YYXZ= 9.4804 ZZXY= 2.4106 N-N= 1.155847276383D+03 E-N=-4.095990384243D+03 KE= 7.601114247899D+02 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C13H20N2O2\BESSELMAN\20-May- 2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C13H20O2N2 novoc aine\\0,1\C,-0.0600142967,-0.3639412955,-0.1252967067\O,0.0426893909,- 0.2619355956,1.3073048359\C,1.3041166831,-0.2456316676,1.8106593068\C, 1.3239407383,-0.1430358023,3.2874796862\C,2.5678370325,-0.1228469254,3 .9371672882\C,2.6495300848,-0.0317515351,5.3178611588\C,1.4791955775,0 .0436147006,6.0987059869\C,0.2307347711,0.0240531089,5.4470264705\C,0. 1574314669,-0.0672817641,4.0643294251\H,-0.8105080952,-0.0830985645,3. 5757191486\H,-0.6809704211,0.0859398458,6.0370547601\N,1.556195132,0.1 883271139,7.4773591715\H,0.7357571993,-0.0876201793,8.0008353736\H,2.4 160224207,-0.1228629095,7.9100330769\H,3.620938957,-0.0139539103,5.806 8861738\H,3.4676892213,-0.1833642979,3.3335005788\O,2.2945554798,-0.30 98200879,1.1051731737\C,-1.5433833757,-0.2597014269,-0.4670937009\N,-1 .7643527957,-0.3808730839,-1.9053621383\C,-1.3415282549,0.8120310819,- 2.6638162592\C,-0.2197389676,0.5260647702,-3.6663161798\H,-0.531179464 9,-0.2202131741,-4.4042943324\H,0.0638669835,1.4411538805,-4.201386370 9\H,0.6689899953,0.1377175803,-3.1575559443\H,-2.2062274223,1.24165207 49,-3.191564855\H,-1.0089995216,1.59052813,-1.9628484936\C,-3.11643263 84,-0.8354905819,-2.2398480275\C,-3.2342439227,-1.3633231191,-3.670397 8205\H,-4.2463497051,-1.7446099743,-3.8489087654\H,-3.0418130068,-0.58 23953941,-4.4139995784\H,-2.5195381353,-2.1758874506,-3.8381640062\H,- 3.3717028971,-1.6465061236,-1.5481241115\H,-3.8695783986,-0.037374023, -2.0803137071\H,-2.0633061564,-1.0814628556,0.0370868728\H,-1.94671827 73,0.6806899469,-0.0444648625\H,0.5343785397,0.4318470869,-0.584516280 2\H,0.3487436058,-1.3219500749,-0.4611875521\\Version=EM64L-G09RevD.01 \State=1-A\HF=-767.3868128\RMSD=2.555e-09\RMSF=2.394e-06\Dipole=-0.798 5825,-0.1673246,1.2490383\Quadrupole=-6.0791052,-9.8301276,15.9092328, -0.4007288,7.3018199,-5.3886963\PG=C01 [X(C13H20N2O2)]\\@ I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 0 days 2 hours 23 minutes 44.8 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Mon May 20 06:28:10 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/379051/Gau-18341.chk" -------------------- C13H20O2N2 novocaine -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0600142967,-0.3639412955,-0.1252967067 O,0,0.0426893909,-0.2619355956,1.3073048359 C,0,1.3041166831,-0.2456316676,1.8106593068 C,0,1.3239407383,-0.1430358023,3.2874796862 C,0,2.5678370325,-0.1228469254,3.9371672882 C,0,2.6495300848,-0.0317515351,5.3178611588 C,0,1.4791955775,0.0436147006,6.0987059869 C,0,0.2307347711,0.0240531089,5.4470264705 C,0,0.1574314669,-0.0672817641,4.0643294251 H,0,-0.8105080952,-0.0830985645,3.5757191486 H,0,-0.6809704211,0.0859398458,6.0370547601 N,0,1.556195132,0.1883271139,7.4773591715 H,0,0.7357571993,-0.0876201793,8.0008353736 H,0,2.4160224207,-0.1228629095,7.9100330769 H,0,3.620938957,-0.0139539103,5.8068861738 H,0,3.4676892213,-0.1833642979,3.3335005788 O,0,2.2945554798,-0.3098200879,1.1051731737 C,0,-1.5433833757,-0.2597014269,-0.4670937009 N,0,-1.7643527957,-0.3808730839,-1.9053621383 C,0,-1.3415282549,0.8120310819,-2.6638162592 C,0,-0.2197389676,0.5260647702,-3.6663161798 H,0,-0.5311794649,-0.2202131741,-4.4042943324 H,0,0.0638669835,1.4411538805,-4.2013863709 H,0,0.6689899953,0.1377175803,-3.1575559443 H,0,-2.2062274223,1.2416520749,-3.191564855 H,0,-1.0089995216,1.59052813,-1.9628484936 C,0,-3.1164326384,-0.8354905819,-2.2398480275 C,0,-3.2342439227,-1.3633231191,-3.6703978205 H,0,-4.2463497051,-1.7446099743,-3.8489087654 H,0,-3.0418130068,-0.5823953941,-4.4139995784 H,0,-2.5195381353,-2.1758874506,-3.8381640062 H,0,-3.3717028971,-1.6465061236,-1.5481241115 H,0,-3.8695783986,-0.037374023,-2.0803137071 H,0,-2.0633061564,-1.0814628556,0.0370868728 H,0,-1.9467182773,0.6806899469,-0.0444648625 H,0,0.5343785397,0.4318470869,-0.5845162802 H,0,0.3487436058,-1.3219500749,-0.4611875521 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4399 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.5258 calculate D2E/DX2 analytically ! ! R3 R(1,36) 1.0943 calculate D2E/DX2 analytically ! ! R4 R(1,37) 1.0944 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3582 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4805 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.2177 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4035 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.4036 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3861 calculate D2E/DX2 analytically ! ! R11 R(5,16) 1.0853 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4089 calculate D2E/DX2 analytically ! ! R13 R(6,15) 1.0877 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4084 calculate D2E/DX2 analytically ! ! R15 R(7,12) 1.3884 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3876 calculate D2E/DX2 analytically ! ! R17 R(8,11) 1.0877 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0844 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.0116 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.0116 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.4602 calculate D2E/DX2 analytically ! ! R22 R(18,34) 1.0954 calculate D2E/DX2 analytically ! ! R23 R(18,35) 1.1071 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.4755 calculate D2E/DX2 analytically ! ! R25 R(19,27) 1.4652 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.5314 calculate D2E/DX2 analytically ! ! R27 R(20,25) 1.1004 calculate D2E/DX2 analytically ! ! R28 R(20,26) 1.0991 calculate D2E/DX2 analytically ! ! R29 R(21,22) 1.0948 calculate D2E/DX2 analytically ! ! R30 R(21,23) 1.0973 calculate D2E/DX2 analytically ! ! R31 R(21,24) 1.0952 calculate D2E/DX2 analytically ! ! R32 R(27,28) 1.5294 calculate D2E/DX2 analytically ! ! R33 R(27,32) 1.0961 calculate D2E/DX2 analytically ! ! R34 R(27,33) 1.1089 calculate D2E/DX2 analytically ! ! R35 R(28,29) 1.0962 calculate D2E/DX2 analytically ! ! R36 R(28,30) 1.0954 calculate D2E/DX2 analytically ! ! R37 R(28,31) 1.0951 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 106.7012 calculate D2E/DX2 analytically ! ! A2 A(2,1,36) 109.1028 calculate D2E/DX2 analytically ! ! A3 A(2,1,37) 109.9219 calculate D2E/DX2 analytically ! ! A4 A(18,1,36) 112.6054 calculate D2E/DX2 analytically ! ! A5 A(18,1,37) 110.7424 calculate D2E/DX2 analytically ! ! A6 A(36,1,37) 107.7532 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.8367 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 112.5156 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 122.6871 calculate D2E/DX2 analytically ! ! A10 A(4,3,17) 124.7973 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 118.3345 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 123.0053 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 118.6601 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 120.9495 calculate D2E/DX2 analytically ! ! A15 A(4,5,16) 118.4622 calculate D2E/DX2 analytically ! ! A16 A(6,5,16) 120.5881 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 120.4381 calculate D2E/DX2 analytically ! ! A18 A(5,6,15) 120.1026 calculate D2E/DX2 analytically ! ! A19 A(7,6,15) 119.4589 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 118.6284 calculate D2E/DX2 analytically ! ! A21 A(6,7,12) 120.6533 calculate D2E/DX2 analytically ! ! A22 A(8,7,12) 120.6682 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 120.5827 calculate D2E/DX2 analytically ! ! A24 A(7,8,11) 119.4187 calculate D2E/DX2 analytically ! ! A25 A(9,8,11) 119.998 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 120.7411 calculate D2E/DX2 analytically ! ! A27 A(4,9,10) 119.4509 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 119.8078 calculate D2E/DX2 analytically ! ! A29 A(7,12,13) 116.1326 calculate D2E/DX2 analytically ! ! A30 A(7,12,14) 116.0907 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 112.5885 calculate D2E/DX2 analytically ! ! A32 A(1,18,19) 111.2293 calculate D2E/DX2 analytically ! ! A33 A(1,18,34) 107.8843 calculate D2E/DX2 analytically ! ! A34 A(1,18,35) 109.0689 calculate D2E/DX2 analytically ! ! A35 A(19,18,34) 108.6203 calculate D2E/DX2 analytically ! ! A36 A(19,18,35) 113.0403 calculate D2E/DX2 analytically ! ! A37 A(34,18,35) 106.7752 calculate D2E/DX2 analytically ! ! A38 A(18,19,20) 113.32 calculate D2E/DX2 analytically ! ! A39 A(18,19,27) 112.9712 calculate D2E/DX2 analytically ! ! A40 A(20,19,27) 113.4507 calculate D2E/DX2 analytically ! ! A41 A(19,20,21) 113.294 calculate D2E/DX2 analytically ! ! A42 A(19,20,25) 109.6946 calculate D2E/DX2 analytically ! ! A43 A(19,20,26) 109.3611 calculate D2E/DX2 analytically ! ! A44 A(21,20,25) 109.547 calculate D2E/DX2 analytically ! ! A45 A(21,20,26) 109.1563 calculate D2E/DX2 analytically ! ! A46 A(25,20,26) 105.491 calculate D2E/DX2 analytically ! ! A47 A(20,21,22) 111.1114 calculate D2E/DX2 analytically ! ! A48 A(20,21,23) 110.659 calculate D2E/DX2 analytically ! ! A49 A(20,21,24) 110.8877 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 108.2578 calculate D2E/DX2 analytically ! ! A51 A(22,21,24) 107.594 calculate D2E/DX2 analytically ! ! A52 A(23,21,24) 108.2091 calculate D2E/DX2 analytically ! ! A53 A(19,27,28) 113.0616 calculate D2E/DX2 analytically ! ! A54 A(19,27,32) 107.4837 calculate D2E/DX2 analytically ! ! A55 A(19,27,33) 111.7524 calculate D2E/DX2 analytically ! ! A56 A(28,27,32) 108.4817 calculate D2E/DX2 analytically ! ! A57 A(28,27,33) 109.3085 calculate D2E/DX2 analytically ! ! A58 A(32,27,33) 106.4739 calculate D2E/DX2 analytically ! ! A59 A(27,28,29) 110.0902 calculate D2E/DX2 analytically ! ! A60 A(27,28,30) 112.0496 calculate D2E/DX2 analytically ! ! A61 A(27,28,31) 110.4333 calculate D2E/DX2 analytically ! ! A62 A(29,28,30) 107.4358 calculate D2E/DX2 analytically ! ! A63 A(29,28,31) 108.6357 calculate D2E/DX2 analytically ! ! A64 A(30,28,31) 108.0804 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) -175.8788 calculate D2E/DX2 analytically ! ! D2 D(36,1,2,3) -53.9671 calculate D2E/DX2 analytically ! ! D3 D(37,1,2,3) 63.986 calculate D2E/DX2 analytically ! ! D4 D(2,1,18,19) -178.7812 calculate D2E/DX2 analytically ! ! D5 D(2,1,18,34) -59.7501 calculate D2E/DX2 analytically ! ! D6 D(2,1,18,35) 55.8715 calculate D2E/DX2 analytically ! ! D7 D(36,1,18,19) 61.5465 calculate D2E/DX2 analytically ! ! D8 D(36,1,18,34) -179.4223 calculate D2E/DX2 analytically ! ! D9 D(36,1,18,35) -63.8007 calculate D2E/DX2 analytically ! ! D10 D(37,1,18,19) -59.1753 calculate D2E/DX2 analytically ! ! D11 D(37,1,18,34) 59.8558 calculate D2E/DX2 analytically ! ! D12 D(37,1,18,35) 175.4774 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -179.8358 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,17) 0.1473 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 179.696 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,9) -0.2077 calculate D2E/DX2 analytically ! ! D17 D(17,3,4,5) -0.2867 calculate D2E/DX2 analytically ! ! D18 D(17,3,4,9) 179.8096 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -179.8295 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,16) -0.0146 calculate D2E/DX2 analytically ! ! D21 D(9,4,5,6) 0.0785 calculate D2E/DX2 analytically ! ! D22 D(9,4,5,16) 179.8934 calculate D2E/DX2 analytically ! ! D23 D(3,4,9,8) 179.8223 calculate D2E/DX2 analytically ! ! D24 D(3,4,9,10) -0.0201 calculate D2E/DX2 analytically ! ! D25 D(5,4,9,8) -0.0811 calculate D2E/DX2 analytically ! ! D26 D(5,4,9,10) -179.9235 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,7) -0.0453 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,15) -179.8019 calculate D2E/DX2 analytically ! ! D29 D(16,5,6,7) -179.8563 calculate D2E/DX2 analytically ! ! D30 D(16,5,6,15) 0.3871 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) 0.0131 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,12) -177.4312 calculate D2E/DX2 analytically ! ! D33 D(15,6,7,8) 179.7712 calculate D2E/DX2 analytically ! ! D34 D(15,6,7,12) 2.327 calculate D2E/DX2 analytically ! ! D35 D(6,7,8,9) -0.0159 calculate D2E/DX2 analytically ! ! D36 D(6,7,8,11) -179.7343 calculate D2E/DX2 analytically ! ! D37 D(12,7,8,9) 177.4279 calculate D2E/DX2 analytically ! ! D38 D(12,7,8,11) -2.2904 calculate D2E/DX2 analytically ! ! D39 D(6,7,12,13) -159.0648 calculate D2E/DX2 analytically ! ! D40 D(6,7,12,14) -23.2875 calculate D2E/DX2 analytically ! ! D41 D(8,7,12,13) 23.5433 calculate D2E/DX2 analytically ! ! D42 D(8,7,12,14) 159.3207 calculate D2E/DX2 analytically ! ! D43 D(7,8,9,4) 0.0509 calculate D2E/DX2 analytically ! ! D44 D(7,8,9,10) 179.8927 calculate D2E/DX2 analytically ! ! D45 D(11,8,9,4) 179.7676 calculate D2E/DX2 analytically ! ! D46 D(11,8,9,10) -0.3906 calculate D2E/DX2 analytically ! ! D47 D(1,18,19,20) -72.9097 calculate D2E/DX2 analytically ! ! D48 D(1,18,19,27) 156.2907 calculate D2E/DX2 analytically ! ! D49 D(34,18,19,20) 168.5004 calculate D2E/DX2 analytically ! ! D50 D(34,18,19,27) 37.7009 calculate D2E/DX2 analytically ! ! D51 D(35,18,19,20) 50.1893 calculate D2E/DX2 analytically ! ! D52 D(35,18,19,27) -80.6103 calculate D2E/DX2 analytically ! ! D53 D(18,19,20,21) 117.7637 calculate D2E/DX2 analytically ! ! D54 D(18,19,20,25) -119.4834 calculate D2E/DX2 analytically ! ! D55 D(18,19,20,26) -4.2399 calculate D2E/DX2 analytically ! ! D56 D(27,19,20,21) -111.676 calculate D2E/DX2 analytically ! ! D57 D(27,19,20,25) 11.0769 calculate D2E/DX2 analytically ! ! D58 D(27,19,20,26) 126.3204 calculate D2E/DX2 analytically ! ! D59 D(18,19,27,28) -162.6939 calculate D2E/DX2 analytically ! ! D60 D(18,19,27,32) -43.0027 calculate D2E/DX2 analytically ! ! D61 D(18,19,27,33) 73.4712 calculate D2E/DX2 analytically ! ! D62 D(20,19,27,28) 66.5721 calculate D2E/DX2 analytically ! ! D63 D(20,19,27,32) -173.7367 calculate D2E/DX2 analytically ! ! D64 D(20,19,27,33) -57.2628 calculate D2E/DX2 analytically ! ! D65 D(19,20,21,22) 59.9886 calculate D2E/DX2 analytically ! ! D66 D(19,20,21,23) -179.7138 calculate D2E/DX2 analytically ! ! D67 D(19,20,21,24) -59.6251 calculate D2E/DX2 analytically ! ! D68 D(25,20,21,22) -62.846 calculate D2E/DX2 analytically ! ! D69 D(25,20,21,23) 57.4516 calculate D2E/DX2 analytically ! ! D70 D(25,20,21,24) 177.5403 calculate D2E/DX2 analytically ! ! D71 D(26,20,21,22) -177.8935 calculate D2E/DX2 analytically ! ! D72 D(26,20,21,23) -57.596 calculate D2E/DX2 analytically ! ! D73 D(26,20,21,24) 62.4928 calculate D2E/DX2 analytically ! ! D74 D(19,27,28,29) 176.6212 calculate D2E/DX2 analytically ! ! D75 D(19,27,28,30) -63.8824 calculate D2E/DX2 analytically ! ! D76 D(19,27,28,31) 56.6632 calculate D2E/DX2 analytically ! ! D77 D(32,27,28,29) 57.5047 calculate D2E/DX2 analytically ! ! D78 D(32,27,28,30) 177.0011 calculate D2E/DX2 analytically ! ! D79 D(32,27,28,31) -62.4533 calculate D2E/DX2 analytically ! ! D80 D(33,27,28,29) -58.2123 calculate D2E/DX2 analytically ! ! D81 D(33,27,28,30) 61.2842 calculate D2E/DX2 analytically ! ! D82 D(33,27,28,31) -178.1702 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.060014 -0.363941 -0.125297 2 8 0 0.042689 -0.261936 1.307305 3 6 0 1.304117 -0.245632 1.810659 4 6 0 1.323941 -0.143036 3.287480 5 6 0 2.567837 -0.122847 3.937167 6 6 0 2.649530 -0.031752 5.317861 7 6 0 1.479196 0.043615 6.098706 8 6 0 0.230735 0.024053 5.447026 9 6 0 0.157431 -0.067282 4.064329 10 1 0 -0.810508 -0.083099 3.575719 11 1 0 -0.680970 0.085940 6.037055 12 7 0 1.556195 0.188327 7.477359 13 1 0 0.735757 -0.087620 8.000835 14 1 0 2.416022 -0.122863 7.910033 15 1 0 3.620939 -0.013954 5.806886 16 1 0 3.467689 -0.183364 3.333501 17 8 0 2.294555 -0.309820 1.105173 18 6 0 -1.543383 -0.259701 -0.467094 19 7 0 -1.764353 -0.380873 -1.905362 20 6 0 -1.341528 0.812031 -2.663816 21 6 0 -0.219739 0.526065 -3.666316 22 1 0 -0.531179 -0.220213 -4.404294 23 1 0 0.063867 1.441154 -4.201386 24 1 0 0.668990 0.137718 -3.157556 25 1 0 -2.206227 1.241652 -3.191565 26 1 0 -1.009000 1.590528 -1.962848 27 6 0 -3.116433 -0.835491 -2.239848 28 6 0 -3.234244 -1.363323 -3.670398 29 1 0 -4.246350 -1.744610 -3.848909 30 1 0 -3.041813 -0.582395 -4.414000 31 1 0 -2.519538 -2.175887 -3.838164 32 1 0 -3.371703 -1.646506 -1.548124 33 1 0 -3.869578 -0.037374 -2.080314 34 1 0 -2.063306 -1.081463 0.037087 35 1 0 -1.946718 0.680690 -0.044465 36 1 0 0.534379 0.431847 -0.584516 37 1 0 0.348744 -1.321950 -0.461188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439896 0.000000 3 C 2.371239 1.358245 0.000000 4 C 3.689332 2.361532 1.480513 0.000000 5 C 4.844310 3.648547 2.476712 1.403488 0.000000 6 C 6.089331 4.788858 3.762492 2.427348 1.386105 7 C 6.424444 5.011431 4.301356 2.821690 2.425922 8 C 5.593376 4.153847 3.801058 2.426244 2.786270 9 C 4.205741 2.766268 2.534901 1.403559 2.414397 10 H 3.786771 2.430151 2.759256 2.154657 3.397858 11 H 6.209876 4.797420 4.681125 3.410610 3.873999 12 N 7.792144 6.368909 5.688880 4.209374 3.695025 13 H 8.169677 6.731573 6.218222 4.750237 4.457707 14 H 8.411623 7.017697 6.201110 4.749847 3.975765 15 H 6.990186 5.754268 4.625059 3.411784 2.148658 16 H 4.943741 3.980234 2.646501 2.144622 1.085269 17 O 2.657251 2.261427 1.217703 2.394237 2.851286 18 C 1.525803 2.379942 3.646452 4.725672 6.026473 19 N 2.464486 3.687923 4.821059 6.046464 7.278021 20 C 3.077218 4.340422 5.304622 6.590508 7.728526 21 C 3.654647 5.042491 5.737152 7.154434 8.124323 22 H 4.307258 5.740508 6.480325 7.912700 8.899065 23 H 4.459621 5.765990 6.366173 7.757613 8.657483 24 H 3.158751 4.526252 5.023296 6.484309 7.349055 25 H 4.072611 5.249593 6.289418 7.507161 8.687484 26 H 2.845544 3.902765 4.791800 6.001150 7.109121 27 C 3.746382 4.784486 6.024600 7.123746 8.424625 28 C 4.862329 6.060435 7.203328 8.407033 9.647693 29 H 5.770350 6.868822 8.067548 9.193542 10.473120 30 H 5.227984 6.507701 7.599138 8.863725 10.070817 31 H 4.808096 6.058388 7.089106 8.347432 9.515889 32 H 3.825793 4.661393 5.925130 6.905980 8.227277 33 H 4.294359 5.179983 6.476895 7.469740 8.812361 34 H 2.134100 2.592353 3.896628 4.787394 6.130013 35 H 2.158110 2.583325 3.855838 4.741054 6.072913 36 H 1.094287 2.074146 2.605444 3.993276 4.988814 37 H 1.094389 2.084434 2.689328 4.048871 5.070281 6 7 8 9 10 6 C 0.000000 7 C 1.408929 0.000000 8 C 2.422884 1.408447 0.000000 9 C 2.789831 2.428589 1.387648 0.000000 10 H 3.874217 3.409437 2.144169 1.084388 0.000000 11 H 3.409300 2.161460 1.087736 2.148963 2.470532 12 N 2.430483 1.388364 2.430243 3.697384 4.571406 13 H 3.296058 2.046465 2.605659 3.978813 4.687495 14 H 2.604262 2.046036 3.295978 4.460242 5.403550 15 H 1.087703 2.162299 3.409462 3.877529 4.961916 16 H 2.151757 3.413501 3.871419 3.391960 4.286222 17 O 4.236752 5.071992 4.818975 3.658241 3.974471 18 C 7.148300 7.234481 6.181006 4.843923 4.112497 19 N 8.472261 8.646728 7.629021 6.279237 5.571422 20 C 8.963687 9.237356 8.299319 6.948958 6.325744 21 C 9.447714 9.923447 9.138269 7.762551 7.291582 22 H 10.230970 10.696926 9.883759 8.497950 7.986078 23 H 9.973524 10.490385 9.753353 8.402749 7.973158 24 H 8.705398 9.292130 8.616486 7.242882 6.897439 25 H 9.879791 10.066120 9.057957 7.742622 7.035562 26 H 8.308150 8.577454 7.674440 6.358913 5.789314 27 C 9.539984 9.561595 8.427953 7.144997 6.301127 28 C 10.825002 10.937613 9.851818 8.544542 7.747237 29 H 11.598134 11.616138 10.468375 9.210106 8.348097 30 H 11.287325 11.460732 10.407554 9.076484 8.310453 31 H 10.730768 10.938805 9.930685 8.605916 7.890894 32 H 9.273857 9.212043 8.043659 6.815304 5.937822 33 H 9.860619 9.773040 8.571884 7.346723 6.430452 34 H 7.155368 7.110439 5.979317 4.709450 3.884347 35 H 7.098423 7.062669 5.943816 4.676441 3.870411 36 H 6.287038 6.760833 6.052933 4.690734 4.402437 37 H 6.352608 6.795211 6.060746 4.700117 4.378953 11 12 13 14 15 11 H 0.000000 12 N 2.662681 0.000000 13 H 2.427689 1.011579 0.000000 14 H 3.625329 1.011607 1.683086 0.000000 15 H 4.309220 2.663562 3.625343 2.426296 0.000000 16 H 4.959144 4.578595 5.408940 4.696202 2.483913 17 O 5.773546 6.434134 7.073145 6.808511 4.894174 18 C 6.570173 8.539464 8.770970 9.266708 8.129787 19 N 8.029547 9.969227 10.221022 10.671649 9.413542 20 C 8.756067 10.565474 10.902260 11.260529 9.851961 21 C 9.724292 11.289354 11.722287 11.890341 10.236405 22 H 10.446910 12.070531 12.470363 12.662470 11.025010 23 H 10.354567 11.840174 12.315957 12.436449 10.720803 24 H 9.293328 10.671978 11.160866 11.207656 9.439186 25 H 9.424940 11.361833 11.648694 12.102585 10.793727 26 H 8.146769 9.882505 10.253553 10.589631 9.185830 27 C 8.676844 10.830779 10.966780 11.581709 10.526967 28 C 10.141706 12.232269 12.393789 12.944908 11.774262 29 H 10.667479 12.872067 12.960843 13.612126 12.574728 30 H 10.735212 12.772631 12.986261 13.486323 12.214004 31 H 10.296414 12.257332 12.454707 12.907161 11.636426 32 H 8.232639 10.445580 10.511136 11.192676 10.279029 33 H 8.722047 10.992683 11.083375 11.803521 10.877331 34 H 6.266841 8.370831 8.499633 9.108599 8.169504 35 H 6.240250 8.312079 8.515447 9.107867 8.106765 36 H 6.741063 8.130021 8.603410 8.718122 7.111654 37 H 6.728270 8.170643 8.560326 8.705676 7.190749 16 17 18 19 20 16 H 0.000000 17 O 2.521443 0.000000 18 C 6.289769 4.147808 0.000000 19 N 7.406683 5.054019 1.460180 0.000000 20 C 7.751593 5.355832 2.452539 1.475484 0.000000 21 C 7.943416 5.457792 3.550280 2.511837 1.531403 22 H 8.710096 6.192499 4.065423 2.791270 2.179784 23 H 8.426125 6.016765 4.406938 3.454547 2.176018 24 H 7.075989 4.584061 3.505870 2.785334 2.177306 25 H 8.763588 6.412961 3.180592 2.117111 1.100362 26 H 7.158125 4.892602 2.438483 2.111939 1.099085 27 C 8.650904 6.383125 2.438991 1.465155 2.458528 28 C 9.765388 7.381299 3.786575 2.498227 3.054136 29 H 10.655087 8.329765 4.576861 3.434743 4.047079 30 H 10.127023 7.681952 4.234087 2.822371 2.810433 31 H 9.552477 7.148027 3.998595 2.743739 3.419716 32 H 8.529263 6.397906 2.536653 2.076781 3.377985 33 H 9.119550 6.943925 2.839558 2.140228 2.730019 34 H 6.501141 4.552713 1.095358 2.086458 3.376560 35 H 6.439957 4.504573 1.107082 2.150142 2.691562 36 H 4.932915 2.550165 2.192971 2.772961 2.826138 37 H 5.042208 2.695195 2.169920 2.726984 3.501781 21 22 23 24 25 21 C 0.000000 22 H 1.094777 0.000000 23 H 1.097324 1.776342 0.000000 24 H 1.095212 1.767167 1.776148 0.000000 25 H 2.164160 2.532498 2.492563 3.080049 0.000000 26 H 2.158198 3.076972 2.486847 2.520641 1.750661 27 C 3.504209 3.427379 4.375505 4.014816 2.459423 28 C 3.557674 3.025204 4.361717 4.213237 2.841126 29 H 4.626327 4.053977 5.371341 5.308643 3.675862 30 H 3.122790 2.536642 3.712843 3.983374 2.349404 31 H 3.552345 2.845828 4.459697 3.997838 3.492253 32 H 4.375120 4.273242 5.326968 4.701162 3.521461 33 H 4.019228 4.071759 4.707121 4.667945 2.374347 34 H 4.438252 4.776508 5.371510 4.376938 3.980136 35 H 4.015492 4.671562 4.679824 4.102205 3.207220 36 H 3.174124 4.018868 3.784419 2.593292 3.868256 37 H 3.743151 4.187622 4.658861 3.082789 4.533750 26 27 28 29 30 26 H 0.000000 27 C 3.225457 0.000000 28 C 4.073411 1.529366 0.000000 29 H 5.016055 2.166169 1.096177 0.000000 30 H 3.855135 2.190105 1.095364 1.766629 0.000000 31 H 4.470394 2.169691 1.095085 1.779886 1.773013 32 H 4.028989 1.096080 2.145491 2.463380 3.074801 33 H 3.293444 1.108905 2.165677 2.486873 2.535416 34 H 3.500120 2.520716 3.898203 4.506263 4.584617 35 H 2.321060 2.913201 4.356960 5.064008 4.678403 36 H 2.371573 4.204128 5.191129 6.184544 5.336926 37 H 3.546968 3.925267 4.810254 5.724524 5.259994 31 32 33 34 35 31 H 0.000000 32 H 2.500142 0.000000 33 H 3.079917 1.766469 0.000000 34 H 4.052590 2.131682 2.972562 0.000000 35 H 4.783337 3.115672 2.890967 1.767887 0.000000 36 H 5.168453 4.528307 4.674657 3.069929 2.551356 37 H 4.512230 3.889536 4.697440 2.474691 3.074633 36 37 36 H 0.000000 37 H 1.767901 0.000000 Stoichiometry C13H20N2O2 Framework group C1[X(C13H20N2O2)] Deg. of freedom 105 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 -1.321583 0.430421 -0.223122 2 8 0 0.039205 -0.021341 -0.090958 3 6 0 0.997120 0.924367 -0.272250 4 6 0 2.366076 0.380433 -0.123884 5 6 0 3.451767 1.253553 -0.293344 6 6 0 4.756212 0.801304 -0.170131 7 6 0 5.017749 -0.550208 0.130029 8 6 0 3.928460 -1.426566 0.300815 9 6 0 2.625455 -0.965987 0.175869 10 1 0 1.796195 -1.652072 0.308211 11 1 0 4.115530 -2.471709 0.537143 12 7 0 6.320392 -0.996792 0.306773 13 1 0 6.470012 -1.990707 0.192582 14 1 0 7.044165 -0.442052 -0.131137 15 1 0 5.587284 1.490698 -0.301098 16 1 0 3.247561 2.293563 -0.526775 17 8 0 0.734710 2.085585 -0.528205 18 6 0 -2.213716 -0.758825 0.120193 19 7 0 -3.626773 -0.415012 -0.010918 20 6 0 -4.115565 0.467374 1.065897 21 6 0 -4.607407 1.826169 0.558984 22 1 0 -5.434539 1.707320 -0.148310 23 1 0 -4.955371 2.447883 1.393558 24 1 0 -3.805116 2.364087 0.042783 25 1 0 -4.924413 -0.034361 1.618005 26 1 0 -3.313033 0.625278 1.800062 27 6 0 -4.480657 -1.583366 -0.240064 28 6 0 -5.860687 -1.218400 -0.788951 29 1 0 -6.435265 -2.128129 -0.998371 30 1 0 -6.440879 -0.620105 -0.078148 31 1 0 -5.763657 -0.644498 -1.716546 32 1 0 -3.973867 -2.223233 -0.971588 33 1 0 -4.600843 -2.191244 0.679560 34 1 0 -1.983481 -1.566209 -0.583321 35 1 0 -1.949811 -1.129492 1.129446 36 1 0 -1.482215 1.283081 0.443686 37 1 0 -1.504259 0.768975 -1.247670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3513586 0.1451035 0.1347921 Standard basis: 6-31G(d) (6D, 7F) There are 295 symmetry adapted cartesian basis functions of A symmetry. There are 295 symmetry adapted basis functions of A symmetry. 295 basis functions, 556 primitive gaussians, 295 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1155.8472763828 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 295 RedAO= T EigKep= 4.09D-04 NBF= 295 NBsUse= 295 1.00D-06 EigRej= -1.00D+00 NBFU= 295 Initial guess from the checkpoint file: "/scratch/webmo-13362/379051/Gau-18341.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=966372062. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -767.386812799 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 295 NBasis= 295 NAE= 64 NBE= 64 NFC= 0 NFV= 0 NROrb= 295 NOA= 64 NOB= 64 NVA= 231 NVB= 231 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 38 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=966097901. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 2.34D+02 1.09D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 4.57D+01 1.65D+00. 111 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 4.03D-01 7.46D-02. 111 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 1.57D-03 5.63D-03. 111 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 1.98D-06 9.41D-05. 70 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 1.44D-09 3.12D-06. 10 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 1.05D-12 9.09D-08. 2 vectors produced by pass 7 Test12= 1.48D-14 1.00D-09 XBig12= 1.02D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 637 with 114 vectors. Isotropic polarizability for W= 0.000000 163.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17756 -19.11767 -14.35350 -14.31991 -10.30020 Alpha occ. eigenvalues -- -10.23924 -10.22951 -10.20698 -10.20663 -10.20511 Alpha occ. eigenvalues -- -10.19351 -10.19095 -10.18781 -10.18716 -10.18712 Alpha occ. eigenvalues -- -10.17275 -10.16795 -1.08525 -0.99621 -0.92930 Alpha occ. eigenvalues -- -0.91533 -0.84294 -0.77069 -0.75321 -0.74715 Alpha occ. eigenvalues -- -0.74110 -0.70703 -0.64089 -0.62391 -0.61768 Alpha occ. eigenvalues -- -0.60286 -0.56844 -0.55724 -0.53098 -0.51985 Alpha occ. eigenvalues -- -0.50392 -0.48899 -0.47392 -0.45922 -0.45303 Alpha occ. eigenvalues -- -0.44417 -0.43821 -0.42518 -0.42161 -0.42027 Alpha occ. eigenvalues -- -0.40858 -0.40473 -0.39109 -0.38209 -0.37853 Alpha occ. eigenvalues -- -0.37435 -0.35993 -0.35361 -0.34805 -0.34195 Alpha occ. eigenvalues -- -0.33513 -0.33216 -0.32736 -0.30930 -0.28716 Alpha occ. eigenvalues -- -0.25915 -0.25229 -0.21016 -0.20726 Alpha virt. eigenvalues -- -0.02511 0.00031 0.06603 0.08154 0.08536 Alpha virt. eigenvalues -- 0.10511 0.10700 0.11472 0.11493 0.12737 Alpha virt. eigenvalues -- 0.13206 0.13940 0.15926 0.16019 0.16556 Alpha virt. eigenvalues -- 0.17156 0.17174 0.17890 0.18243 0.18809 Alpha virt. eigenvalues -- 0.19383 0.19678 0.20740 0.21348 0.21876 Alpha virt. eigenvalues -- 0.22162 0.24319 0.24906 0.25286 0.26314 Alpha virt. eigenvalues -- 0.28071 0.28582 0.29498 0.31383 0.32307 Alpha virt. eigenvalues -- 0.33341 0.35186 0.38888 0.40600 0.49759 Alpha virt. eigenvalues -- 0.50247 0.51161 0.51528 0.52895 0.53418 Alpha virt. eigenvalues -- 0.53630 0.54847 0.55276 0.55794 0.56458 Alpha virt. eigenvalues -- 0.56793 0.58063 0.58680 0.59193 0.59680 Alpha virt. eigenvalues -- 0.60282 0.61714 0.61921 0.62208 0.62690 Alpha virt. eigenvalues -- 0.63981 0.65075 0.65847 0.66659 0.66960 Alpha virt. eigenvalues -- 0.68400 0.69507 0.70932 0.71225 0.74418 Alpha virt. eigenvalues -- 0.76108 0.76994 0.78498 0.78618 0.79689 Alpha virt. eigenvalues -- 0.81197 0.82992 0.83629 0.83784 0.84678 Alpha virt. eigenvalues -- 0.85437 0.85905 0.87275 0.87733 0.88306 Alpha virt. eigenvalues -- 0.88835 0.89248 0.89847 0.90219 0.91518 Alpha virt. eigenvalues -- 0.91842 0.92150 0.94263 0.94661 0.96506 Alpha virt. eigenvalues -- 0.96822 0.97226 0.97525 0.98314 0.99959 Alpha virt. eigenvalues -- 1.00767 1.01859 1.02546 1.03134 1.04877 Alpha virt. eigenvalues -- 1.05317 1.09240 1.10198 1.11393 1.14740 Alpha virt. eigenvalues -- 1.17030 1.17300 1.18346 1.22079 1.25046 Alpha virt. eigenvalues -- 1.26332 1.27574 1.30936 1.31830 1.33714 Alpha virt. eigenvalues -- 1.35224 1.36258 1.36873 1.40996 1.44075 Alpha virt. eigenvalues -- 1.44317 1.45309 1.46898 1.48028 1.49890 Alpha virt. eigenvalues -- 1.51402 1.51452 1.53944 1.54638 1.63622 Alpha virt. eigenvalues -- 1.64361 1.65930 1.69629 1.73171 1.74607 Alpha virt. eigenvalues -- 1.76359 1.77073 1.77828 1.78182 1.78774 Alpha virt. eigenvalues -- 1.85178 1.86741 1.87462 1.89289 1.89702 Alpha virt. eigenvalues -- 1.91436 1.92557 1.94517 1.95398 1.96075 Alpha virt. eigenvalues -- 1.96433 1.96966 1.97578 1.99564 2.01032 Alpha virt. eigenvalues -- 2.02428 2.04320 2.04821 2.05272 2.05939 Alpha virt. eigenvalues -- 2.08305 2.08757 2.12547 2.13197 2.13897 Alpha virt. eigenvalues -- 2.16237 2.17735 2.18795 2.20478 2.20647 Alpha virt. eigenvalues -- 2.22549 2.26251 2.28711 2.29915 2.31545 Alpha virt. eigenvalues -- 2.32934 2.34017 2.35195 2.36375 2.37901 Alpha virt. eigenvalues -- 2.38871 2.41754 2.44258 2.45212 2.49219 Alpha virt. eigenvalues -- 2.50274 2.52360 2.52665 2.58326 2.61058 Alpha virt. eigenvalues -- 2.62984 2.64034 2.65770 2.68190 2.69042 Alpha virt. eigenvalues -- 2.72790 2.75110 2.76733 2.81068 2.81770 Alpha virt. eigenvalues -- 2.86168 2.88984 2.91228 2.91771 2.99180 Alpha virt. eigenvalues -- 3.04305 3.16372 3.23485 3.44039 3.82739 Alpha virt. eigenvalues -- 3.98390 4.06009 4.08843 4.11731 4.13817 Alpha virt. eigenvalues -- 4.19262 4.22232 4.27624 4.31779 4.32356 Alpha virt. eigenvalues -- 4.43567 4.44467 4.47382 4.49628 4.58066 Alpha virt. eigenvalues -- 4.74211 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.907651 0.175089 -0.015719 0.006680 -0.000136 0.000001 2 O 0.175089 8.318554 0.247994 -0.089469 0.004702 -0.000047 3 C -0.015719 0.247994 4.381072 0.353309 -0.039483 0.006111 4 C 0.006680 -0.089469 0.353309 4.916053 0.511079 -0.033771 5 C -0.000136 0.004702 -0.039483 0.511079 4.987349 0.498118 6 C 0.000001 -0.000047 0.006111 -0.033771 0.498118 5.030391 7 C 0.000000 -0.000003 0.000611 -0.027942 -0.014088 0.527295 8 C -0.000005 0.000504 0.004718 -0.025875 -0.044062 -0.046641 9 C -0.000394 0.001716 -0.041572 0.492851 -0.069217 -0.042419 10 H -0.000602 0.012335 -0.010795 -0.035181 0.005855 0.000535 11 H 0.000000 -0.000001 -0.000149 0.003148 0.000610 0.005568 12 N 0.000000 0.000000 0.000000 0.000449 0.004891 -0.069929 13 H 0.000000 0.000000 0.000000 0.000002 -0.000141 0.005399 14 H 0.000000 0.000000 0.000000 0.000001 -0.000095 -0.008229 15 H 0.000000 0.000000 -0.000159 0.003237 -0.035702 0.350097 16 H -0.000018 0.000315 -0.009493 -0.039002 0.350611 -0.040558 17 O 0.002116 -0.087248 0.534277 -0.080018 0.000727 0.000851 18 C 0.364632 -0.034987 0.004002 0.000050 -0.000003 0.000000 19 N -0.055557 0.001818 0.000012 0.000001 0.000000 0.000000 20 C -0.002548 -0.000106 -0.000008 0.000000 0.000000 0.000000 21 C -0.000349 0.000011 0.000000 0.000000 0.000000 0.000000 22 H -0.000048 0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.000014 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.001149 0.000006 -0.000003 0.000000 0.000000 0.000000 25 H 0.000120 0.000001 0.000000 0.000000 0.000000 0.000000 26 H -0.002130 -0.000024 -0.000001 0.000000 0.000000 0.000000 27 C 0.004160 -0.000039 0.000001 0.000000 0.000000 0.000000 28 C -0.000164 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 31 H -0.000011 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000172 -0.000010 0.000000 0.000000 0.000000 0.000000 33 H -0.000245 0.000004 0.000000 0.000000 0.000000 0.000000 34 H -0.031010 0.002444 -0.000052 -0.000030 0.000000 0.000000 35 H -0.054697 0.006245 0.000138 -0.000016 0.000000 0.000000 36 H 0.369659 -0.033669 -0.003529 0.000099 -0.000009 0.000000 37 H 0.360637 -0.031046 -0.003026 -0.000078 -0.000001 0.000000 7 8 9 10 11 12 1 C 0.000000 -0.000005 -0.000394 -0.000602 0.000000 0.000000 2 O -0.000003 0.000504 0.001716 0.012335 -0.000001 0.000000 3 C 0.000611 0.004718 -0.041572 -0.010795 -0.000149 0.000000 4 C -0.027942 -0.025875 0.492851 -0.035181 0.003148 0.000449 5 C -0.014088 -0.044062 -0.069217 0.005855 0.000610 0.004891 6 C 0.527295 -0.046641 -0.042419 0.000535 0.005568 -0.069929 7 C 4.478355 0.530924 -0.015655 0.003543 -0.045417 0.313048 8 C 0.530924 5.022119 0.500963 -0.043006 0.348755 -0.070122 9 C -0.015655 0.500963 5.008922 0.352029 -0.034972 0.005014 10 H 0.003543 -0.043006 0.352029 0.569318 -0.005522 -0.000107 11 H -0.045417 0.348755 -0.034972 -0.005522 0.609112 -0.007886 12 N 0.313048 -0.070122 0.005014 -0.000107 -0.007886 6.995640 13 H -0.021208 -0.008287 -0.000083 -0.000008 0.005851 0.313586 14 H -0.021200 0.005414 -0.000140 0.000003 -0.000118 0.313582 15 H -0.045685 0.005541 0.000613 0.000017 -0.000176 -0.007872 16 H 0.003424 0.000494 0.006136 -0.000177 0.000018 -0.000103 17 O -0.000006 -0.000066 0.004274 0.000115 0.000000 0.000000 18 C 0.000000 0.000001 -0.000067 0.000051 0.000000 0.000000 19 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 -0.000006 0.000112 0.000000 0.000000 35 H 0.000000 0.000000 -0.000014 0.000155 0.000000 0.000000 36 H 0.000000 0.000001 0.000052 0.000033 0.000000 0.000000 37 H 0.000000 0.000001 0.000047 0.000034 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 -0.000018 0.002116 0.364632 2 O 0.000000 0.000000 0.000000 0.000315 -0.087248 -0.034987 3 C 0.000000 0.000000 -0.000159 -0.009493 0.534277 0.004002 4 C 0.000002 0.000001 0.003237 -0.039002 -0.080018 0.000050 5 C -0.000141 -0.000095 -0.035702 0.350611 0.000727 -0.000003 6 C 0.005399 -0.008229 0.350097 -0.040558 0.000851 0.000000 7 C -0.021208 -0.021200 -0.045685 0.003424 -0.000006 0.000000 8 C -0.008287 0.005414 0.005541 0.000494 -0.000066 0.000001 9 C -0.000083 -0.000140 0.000613 0.006136 0.004274 -0.000067 10 H -0.000008 0.000003 0.000017 -0.000177 0.000115 0.000051 11 H 0.005851 -0.000118 -0.000176 0.000018 0.000000 0.000000 12 N 0.313586 0.313582 -0.007872 -0.000103 0.000000 0.000000 13 H 0.408671 -0.030303 -0.000121 0.000003 0.000000 0.000000 14 H -0.030303 0.408001 0.005889 -0.000007 0.000000 0.000000 15 H -0.000121 0.005889 0.606169 -0.005135 0.000001 0.000000 16 H 0.000003 -0.000007 -0.005135 0.558860 0.014656 0.000000 17 O 0.000000 0.000000 0.000001 0.014656 8.099697 0.001096 18 C 0.000000 0.000000 0.000000 0.000000 0.001096 4.972119 19 N 0.000000 0.000000 0.000000 0.000000 0.000006 0.297532 20 C 0.000000 0.000000 0.000000 0.000000 -0.000002 -0.033686 21 C 0.000000 0.000000 0.000000 0.000000 0.000001 0.003069 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000062 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000237 24 H 0.000000 0.000000 0.000000 0.000000 -0.000004 -0.000421 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.001315 26 H 0.000000 0.000000 0.000000 0.000000 -0.000004 -0.008676 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.043134 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.004922 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000151 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000030 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000043 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.006100 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.005039 34 H 0.000000 0.000000 0.000000 0.000000 -0.000008 0.366563 35 H 0.000000 0.000000 0.000000 0.000000 -0.000008 0.340556 36 H 0.000000 0.000000 0.000000 -0.000003 0.008678 -0.038855 37 H 0.000000 0.000000 0.000000 -0.000001 0.004556 -0.038180 19 20 21 22 23 24 1 C -0.055557 -0.002548 -0.000349 -0.000048 -0.000014 0.001149 2 O 0.001818 -0.000106 0.000011 0.000000 0.000000 0.000006 3 C 0.000012 -0.000008 0.000000 0.000000 0.000000 -0.000003 4 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000006 -0.000002 0.000001 0.000000 0.000000 -0.000004 18 C 0.297532 -0.033686 0.003069 0.000062 -0.000237 -0.000421 19 N 6.899603 0.262058 -0.057682 -0.000571 0.004888 0.000345 20 C 0.262058 4.946393 0.380744 -0.033588 -0.029510 -0.033966 21 C -0.057682 0.380744 5.105015 0.376735 0.347688 0.376865 22 H -0.000571 -0.033588 0.376735 0.561290 -0.028835 -0.029685 23 H 0.004888 -0.029510 0.347688 -0.028835 0.598491 -0.027909 24 H 0.000345 -0.033966 0.376865 -0.029685 -0.027909 0.555448 25 H -0.038717 0.363397 -0.050779 -0.004333 0.001390 0.005176 26 H -0.038392 0.367229 -0.049779 0.005083 0.000611 -0.004323 27 C 0.324092 -0.036902 0.002119 -0.000218 -0.000206 0.000049 28 C -0.060881 -0.001351 -0.000736 0.001512 -0.000033 -0.000047 29 H 0.004040 -0.000273 0.000064 0.000022 0.000001 -0.000001 30 H -0.004489 0.004390 -0.001458 0.001246 0.000050 0.000022 31 H 0.005447 -0.001531 -0.000074 0.001010 0.000042 0.000049 32 H -0.042897 0.006451 -0.000260 -0.000056 0.000003 0.000015 33 H -0.048258 -0.012825 -0.000429 0.000099 0.000060 0.000016 34 H -0.036513 0.006280 -0.000265 0.000014 0.000003 -0.000034 35 H -0.041659 -0.013021 -0.000396 0.000009 0.000060 0.000107 36 H -0.001383 0.004460 -0.001264 0.000012 0.000031 0.001618 37 H 0.009172 -0.001458 0.000223 0.000014 0.000021 0.000456 25 26 27 28 29 30 1 C 0.000120 -0.002130 0.004160 -0.000164 0.000001 0.000001 2 O 0.000001 -0.000024 -0.000039 0.000000 0.000000 0.000000 3 C 0.000000 -0.000001 0.000001 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 -0.000004 0.000000 0.000000 0.000000 0.000000 18 C 0.001315 -0.008676 -0.043134 0.004922 -0.000151 0.000030 19 N -0.038717 -0.038392 0.324092 -0.060881 0.004040 -0.004489 20 C 0.363397 0.367229 -0.036902 -0.001351 -0.000273 0.004390 21 C -0.050779 -0.049779 0.002119 -0.000736 0.000064 -0.001458 22 H -0.004333 0.005083 -0.000218 0.001512 0.000022 0.001246 23 H 0.001390 0.000611 -0.000206 -0.000033 0.000001 0.000050 24 H 0.005176 -0.004323 0.000049 -0.000047 -0.000001 0.000022 25 H 0.616041 -0.029639 -0.009771 -0.002623 0.000076 0.002530 26 H -0.029639 0.607606 0.002704 0.000043 0.000008 -0.000046 27 C -0.009771 0.002704 4.866538 0.379540 -0.027254 -0.032390 28 C -0.002623 0.000043 0.379540 5.112918 0.359147 0.377498 29 H 0.000076 0.000008 -0.027254 0.359147 0.580828 -0.030523 30 H 0.002530 -0.000046 -0.032390 0.377498 -0.030523 0.567541 31 H 0.000491 0.000019 -0.032338 0.366806 -0.025670 -0.032421 32 H 0.000242 -0.000346 0.379474 -0.033076 -0.003723 0.005020 33 H 0.010909 0.001539 0.348754 -0.056658 0.002365 -0.005662 34 H -0.000312 0.000347 -0.007276 0.000291 -0.000026 0.000003 35 H 0.002204 0.009519 -0.003961 -0.000307 0.000017 -0.000003 36 H 0.000026 0.002640 -0.000045 0.000007 0.000000 -0.000001 37 H 0.000013 0.000289 -0.000025 -0.000024 0.000001 0.000000 31 32 33 34 35 36 1 C -0.000011 0.000172 -0.000245 -0.031010 -0.054697 0.369659 2 O 0.000000 -0.000010 0.000004 0.002444 0.006245 -0.033669 3 C 0.000000 0.000000 0.000000 -0.000052 0.000138 -0.003529 4 C 0.000000 0.000000 0.000000 -0.000030 -0.000016 0.000099 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000009 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 9 C 0.000000 0.000000 0.000000 -0.000006 -0.000014 0.000052 10 H 0.000000 0.000000 0.000000 0.000112 0.000155 0.000033 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 17 O 0.000000 0.000000 0.000000 -0.000008 -0.000008 0.008678 18 C -0.000043 -0.006100 -0.005039 0.366563 0.340556 -0.038855 19 N 0.005447 -0.042897 -0.048258 -0.036513 -0.041659 -0.001383 20 C -0.001531 0.006451 -0.012825 0.006280 -0.013021 0.004460 21 C -0.000074 -0.000260 -0.000429 -0.000265 -0.000396 -0.001264 22 H 0.001010 -0.000056 0.000099 0.000014 0.000009 0.000012 23 H 0.000042 0.000003 0.000060 0.000003 0.000060 0.000031 24 H 0.000049 0.000015 0.000016 -0.000034 0.000107 0.001618 25 H 0.000491 0.000242 0.010909 -0.000312 0.002204 0.000026 26 H 0.000019 -0.000346 0.001539 0.000347 0.009519 0.002640 27 C -0.032338 0.379474 0.348754 -0.007276 -0.003961 -0.000045 28 C 0.366806 -0.033076 -0.056658 0.000291 -0.000307 0.000007 29 H -0.025670 -0.003723 0.002365 -0.000026 0.000017 0.000000 30 H -0.032421 0.005020 -0.005662 0.000003 -0.000003 -0.000001 31 H 0.561916 -0.005427 0.006521 -0.000022 0.000031 0.000001 32 H -0.005427 0.603446 -0.046659 0.008245 -0.000874 -0.000009 33 H 0.006521 -0.046659 0.687808 -0.000774 0.007251 -0.000001 34 H -0.000022 0.008245 -0.000774 0.591740 -0.043025 0.005456 35 H 0.000031 -0.000874 0.007251 -0.043025 0.667767 -0.006536 36 H 0.000001 -0.000009 -0.000001 0.005456 -0.006536 0.577741 37 H 0.000021 -0.000035 0.000040 -0.007418 0.006972 -0.045270 37 1 C 0.360637 2 O -0.031046 3 C -0.003026 4 C -0.000078 5 C -0.000001 6 C 0.000000 7 C 0.000000 8 C 0.000001 9 C 0.000047 10 H 0.000034 11 H 0.000000 12 N 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H -0.000001 17 O 0.004556 18 C -0.038180 19 N 0.009172 20 C -0.001458 21 C 0.000223 22 H 0.000014 23 H 0.000021 24 H 0.000456 25 H 0.000013 26 H 0.000289 27 C -0.000025 28 C -0.000024 29 H 0.000001 30 H 0.000000 31 H 0.000021 32 H -0.000035 33 H 0.000040 34 H -0.007418 35 H 0.006972 36 H -0.045270 37 H 0.582350 Mulliken charges: 1 1 C -0.028422 2 O -0.495089 3 C 0.591746 4 C 0.044425 5 C -0.161007 6 C -0.182771 7 C 0.334003 8 C -0.181370 9 C -0.168080 10 H 0.151262 11 H 0.121179 12 N -0.790193 13 H 0.326639 14 H 0.327200 15 H 0.123286 16 H 0.159978 17 O -0.503687 18 C -0.146423 19 N -0.382015 20 C -0.140627 21 C -0.429064 22 H 0.150223 23 H 0.133407 24 H 0.155073 25 H 0.132242 26 H 0.135724 27 C -0.113873 28 C -0.446784 29 H 0.141051 30 H 0.148661 31 H 0.155182 32 H 0.136405 33 H 0.111182 34 H 0.145272 35 H 0.123486 36 H 0.160062 37 H 0.161716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.293357 2 O -0.495089 3 C 0.591746 4 C 0.044425 5 C -0.001028 6 C -0.059486 7 C 0.334003 8 C -0.060192 9 C -0.016819 12 N -0.136354 17 O -0.503687 18 C 0.122335 19 N -0.382015 20 C 0.127339 21 C 0.009639 27 C 0.133714 28 C -0.001889 APT charges: 1 1 C 0.607375 2 O -1.051584 3 C 1.498157 4 C -0.482206 5 C 0.175920 6 C -0.226515 7 C 0.683877 8 C -0.239776 9 C 0.171546 10 H 0.056624 11 H 0.007454 12 N -0.796219 13 H 0.199013 14 H 0.200968 15 H 0.006434 16 H 0.068960 17 O -0.813154 18 C 0.405189 19 N -0.701588 20 C 0.369598 21 C 0.062169 22 H -0.019884 23 H -0.042650 24 H -0.014242 25 H -0.073156 26 H -0.058863 27 C 0.440359 28 C 0.046112 29 H -0.035492 30 H -0.017702 31 H -0.009393 32 H -0.048911 33 H -0.129810 34 H -0.030027 35 H -0.105987 36 H -0.046793 37 H -0.055803 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.504779 2 O -1.051584 3 C 1.498157 4 C -0.482206 5 C 0.244880 6 C -0.220081 7 C 0.683877 8 C -0.232322 9 C 0.228170 12 N -0.396238 17 O -0.813154 18 C 0.269174 19 N -0.701588 20 C 0.237579 21 C -0.014608 27 C 0.261638 28 C -0.016474 Electronic spatial extent (au): = 7880.1231 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1072 Y= -3.1525 Z= 0.0355 Tot= 3.7921 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.3378 YY= -101.6707 ZZ= -105.1931 XY= -5.1269 XZ= -7.4230 YZ= 2.0113 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 23.3960 YY= -9.9368 ZZ= -13.4592 XY= -5.1269 XZ= -7.4230 YZ= 2.0113 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 211.9508 YYY= -23.4357 ZZZ= -4.3011 XYY= 24.5407 XXY= -39.7770 XXZ= -35.4830 XZZ= -17.5911 YZZ= 2.8195 YYZ= 2.5133 XYZ= -4.1845 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7609.6917 YYYY= -980.4654 ZZZZ= -272.3247 XXXY= -207.3819 XXXZ= -321.0493 YYYX= -60.9928 YYYZ= 2.2172 ZZZX= -7.2640 ZZZY= -0.5315 XXYY= -1539.9542 XXZZ= -1698.1401 YYZZ= -211.9617 XXYZ= 18.2980 YYXZ= 9.4804 ZZXY= 2.4106 N-N= 1.155847276383D+03 E-N=-4.095990384000D+03 KE= 7.601114244270D+02 Exact polarizability: 238.080 -10.886 156.987 4.575 -8.664 94.530 Approx polarizability: 302.764 -21.518 254.802 8.483 -22.684 144.709 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 --- -0.0007 0.0001 0.0002 3.2101 4.5292 10.2250 Low frequencies --- 22.3805 26.1844 42.7181 Diagonal vibrational polarizability: 78.6015296 31.6664881 67.6025452 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 -- 22.0338 26.1569 42.6954 Red. masses -- 3.6038 4.1113 3.3293 Frc consts -- 0.0010 0.0017 0.0036 IR Inten -- 0.5511 0.4208 0.4849 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.05 0.18 -0.02 -0.10 0.03 2 8 0.00 0.00 0.03 0.00 0.04 0.19 -0.02 -0.10 0.02 3 6 0.00 -0.02 -0.06 0.00 0.02 0.10 -0.04 -0.08 0.02 4 6 0.00 -0.01 -0.03 0.00 0.01 0.05 -0.02 -0.04 0.01 5 6 0.00 -0.03 -0.14 0.00 -0.02 -0.08 -0.05 0.01 0.01 6 6 0.00 -0.01 -0.11 0.01 -0.04 -0.16 -0.04 0.06 0.00 7 6 0.00 0.02 0.04 0.00 -0.02 -0.09 0.02 0.07 -0.01 8 6 0.01 0.04 0.15 0.00 0.01 0.06 0.06 0.02 -0.01 9 6 0.01 0.02 0.11 0.00 0.03 0.13 0.04 -0.03 0.00 10 1 0.01 0.04 0.20 -0.01 0.05 0.23 0.06 -0.06 0.00 11 1 0.01 0.06 0.26 -0.01 0.02 0.11 0.10 0.03 -0.02 12 7 0.01 0.04 0.07 0.01 -0.04 -0.17 0.04 0.12 -0.02 13 1 0.00 0.02 0.18 -0.02 -0.05 -0.11 0.08 0.13 -0.03 14 1 0.00 -0.01 0.01 -0.02 -0.08 -0.26 0.01 0.16 -0.02 15 1 0.00 -0.03 -0.19 0.01 -0.06 -0.27 -0.06 0.10 0.00 16 1 0.00 -0.05 -0.25 0.01 -0.03 -0.14 -0.10 0.00 0.02 17 8 0.00 -0.04 -0.16 0.00 0.01 0.05 -0.07 -0.09 0.03 18 6 0.00 -0.02 -0.05 0.00 0.03 0.11 -0.04 -0.08 0.03 19 7 0.00 0.01 0.00 0.00 -0.01 0.01 -0.03 -0.03 0.02 20 6 0.02 -0.10 0.09 -0.10 0.00 -0.05 0.01 0.02 -0.01 21 6 -0.01 -0.05 0.23 -0.03 0.01 -0.10 0.26 0.11 -0.02 22 1 -0.03 0.01 0.24 0.05 0.02 -0.19 0.32 0.24 -0.12 23 1 0.00 -0.14 0.30 -0.11 0.01 -0.14 0.26 0.14 -0.05 24 1 -0.03 0.00 0.26 0.04 0.00 -0.01 0.39 0.01 0.07 25 1 0.04 -0.16 0.07 -0.17 0.02 -0.13 -0.13 0.13 -0.11 26 1 0.03 -0.15 0.08 -0.17 -0.01 0.04 -0.05 -0.13 0.09 27 6 -0.02 0.04 -0.12 0.04 -0.02 -0.04 -0.09 0.02 0.02 28 6 -0.01 0.12 -0.08 0.08 -0.05 -0.18 -0.03 0.10 -0.08 29 1 -0.02 0.15 -0.18 0.11 -0.07 -0.20 -0.10 0.14 -0.06 30 1 -0.01 0.05 -0.01 0.01 -0.04 -0.25 -0.02 0.20 -0.15 31 1 -0.01 0.22 -0.02 0.16 -0.08 -0.18 0.08 0.04 -0.11 32 1 -0.03 0.12 -0.19 0.11 -0.03 0.02 -0.09 -0.05 0.08 33 1 -0.02 -0.05 -0.19 -0.04 0.00 -0.04 -0.19 0.06 0.04 34 1 -0.02 0.03 -0.10 0.07 0.04 0.12 -0.06 -0.09 0.03 35 1 0.01 -0.09 -0.08 -0.07 0.03 0.13 -0.06 -0.08 0.03 36 1 -0.01 -0.03 0.06 -0.02 0.02 0.21 0.00 -0.10 0.03 37 1 0.02 0.05 0.03 0.02 0.08 0.19 -0.02 -0.10 0.03 4 5 6 A A A Frequencies -- 53.2903 63.3100 91.3272 Red. masses -- 3.2129 4.2182 3.8198 Frc consts -- 0.0054 0.0100 0.0188 IR Inten -- 0.4112 1.1598 0.3864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.01 0.00 -0.03 -0.10 0.00 0.05 0.13 2 8 -0.02 0.08 -0.05 0.00 -0.03 -0.08 -0.01 0.03 0.22 3 6 -0.01 0.08 -0.03 0.00 0.01 0.10 0.01 -0.02 0.01 4 6 -0.03 0.05 -0.03 0.00 0.01 0.09 0.01 -0.01 0.04 5 6 0.00 0.01 -0.03 0.00 -0.01 -0.06 0.00 0.01 0.09 6 6 -0.01 -0.04 -0.01 0.00 -0.02 -0.12 0.00 0.02 0.08 7 6 -0.06 -0.04 0.02 0.01 0.01 -0.02 0.02 0.01 -0.01 8 6 -0.09 0.00 0.02 0.01 0.04 0.15 0.03 -0.01 -0.05 9 6 -0.08 0.04 0.00 0.01 0.04 0.19 0.02 -0.02 -0.01 10 1 -0.10 0.07 0.00 0.01 0.05 0.30 0.03 -0.04 -0.04 11 1 -0.13 0.00 0.04 0.02 0.06 0.24 0.04 -0.02 -0.11 12 7 -0.08 -0.08 0.05 0.02 0.00 -0.10 0.03 0.01 -0.05 13 1 -0.11 -0.09 0.08 -0.01 -0.01 -0.03 0.04 0.02 -0.11 14 1 -0.05 -0.11 0.06 -0.01 -0.04 -0.21 0.01 0.05 -0.03 15 1 0.01 -0.07 -0.01 0.00 -0.04 -0.25 -0.01 0.04 0.12 16 1 0.04 0.01 -0.05 -0.01 -0.03 -0.13 -0.02 0.02 0.12 17 8 0.00 0.09 -0.01 -0.01 0.03 0.22 0.01 -0.06 -0.19 18 6 0.02 0.02 -0.07 -0.01 -0.04 -0.17 -0.03 0.01 -0.12 19 7 0.00 -0.04 -0.01 -0.01 0.00 -0.10 -0.03 0.03 -0.12 20 6 0.01 -0.06 0.01 0.08 0.01 -0.07 0.00 -0.01 -0.07 21 6 0.25 0.05 0.06 0.04 0.00 -0.04 0.05 0.03 -0.02 22 1 0.33 0.20 -0.05 -0.02 0.00 0.03 0.05 0.08 -0.04 23 1 0.23 0.02 0.07 0.12 0.01 -0.02 0.06 0.01 -0.01 24 1 0.38 -0.01 0.21 0.00 -0.01 -0.12 0.07 0.02 0.00 25 1 -0.13 0.01 -0.14 0.12 0.01 0.00 -0.02 0.00 -0.10 26 1 -0.06 -0.25 0.14 0.13 0.01 -0.13 -0.01 -0.07 -0.06 27 6 0.04 -0.08 0.03 -0.03 0.00 -0.02 0.00 0.00 -0.08 28 6 0.04 -0.14 0.00 -0.11 0.00 0.16 -0.11 -0.06 0.17 29 1 0.05 -0.16 0.06 -0.12 -0.01 0.22 -0.08 -0.08 0.20 30 1 0.04 -0.09 -0.05 -0.02 -0.02 0.25 -0.04 -0.14 0.29 31 1 0.05 -0.21 -0.04 -0.23 0.02 0.16 -0.30 0.00 0.18 32 1 0.07 -0.10 0.07 -0.12 0.02 -0.10 -0.07 0.08 -0.20 33 1 0.05 -0.05 0.06 0.09 -0.02 -0.02 0.18 -0.08 -0.10 34 1 0.05 0.09 -0.13 -0.05 0.01 -0.24 -0.01 0.12 -0.25 35 1 0.06 -0.04 -0.10 0.01 -0.11 -0.20 -0.08 -0.17 -0.17 36 1 -0.02 0.02 0.09 -0.02 -0.05 -0.08 -0.06 -0.04 0.24 37 1 -0.05 0.17 0.04 0.04 0.01 -0.10 0.12 0.20 0.16 7 8 9 A A A Frequencies -- 103.9707 135.6295 157.0111 Red. masses -- 4.0647 3.7546 1.6339 Frc consts -- 0.0259 0.0407 0.0237 IR Inten -- 0.8825 0.3968 1.2835 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.17 0.02 -0.09 0.09 0.00 -0.03 -0.04 2 8 0.01 0.03 0.02 0.04 0.02 0.12 0.01 -0.01 -0.03 3 6 -0.01 0.04 0.00 -0.02 0.07 0.02 0.00 0.01 -0.01 4 6 -0.01 0.07 0.15 -0.01 0.08 -0.05 0.00 0.01 0.00 5 6 0.00 0.06 0.18 0.01 0.04 -0.06 0.01 0.01 0.00 6 6 -0.01 0.02 0.11 0.00 -0.01 -0.04 0.01 0.00 0.00 7 6 -0.03 -0.01 -0.01 -0.06 -0.01 -0.01 0.00 0.00 0.00 8 6 -0.05 0.02 0.06 -0.09 0.02 -0.06 -0.01 0.00 0.00 9 6 -0.04 0.06 0.13 -0.06 0.07 -0.07 0.00 0.01 0.00 10 1 -0.05 0.08 0.14 -0.09 0.10 -0.09 -0.01 0.02 0.00 11 1 -0.07 0.01 0.01 -0.13 0.01 -0.06 -0.01 0.00 0.01 12 7 -0.03 -0.09 -0.22 -0.09 -0.06 0.09 -0.01 -0.01 0.00 13 1 -0.10 -0.09 -0.32 -0.12 -0.06 0.12 -0.01 -0.01 0.00 14 1 -0.07 -0.10 -0.28 -0.03 -0.09 0.13 0.00 -0.02 0.00 15 1 0.01 0.00 0.11 0.02 -0.04 -0.03 0.01 -0.01 0.00 16 1 0.02 0.07 0.21 0.05 0.05 -0.06 0.01 0.01 -0.01 17 8 -0.02 0.00 -0.18 -0.08 0.05 0.02 -0.01 0.01 0.01 18 6 0.03 -0.04 0.01 0.07 -0.14 0.01 0.01 0.01 0.12 19 7 0.03 -0.04 0.03 0.09 -0.09 0.02 0.01 0.00 0.02 20 6 0.06 -0.02 0.03 0.14 -0.02 -0.02 -0.08 -0.03 -0.01 21 6 0.04 -0.03 0.02 0.04 -0.10 -0.13 0.04 0.01 -0.03 22 1 0.00 -0.03 0.07 -0.04 -0.20 -0.01 0.16 0.06 -0.18 23 1 0.08 -0.01 0.03 0.14 0.01 -0.17 -0.09 -0.02 -0.06 24 1 0.02 -0.04 -0.02 -0.03 -0.16 -0.31 0.15 0.01 0.14 25 1 0.08 -0.01 0.06 0.21 0.00 0.11 -0.17 -0.01 -0.12 26 1 0.09 0.00 0.00 0.20 0.09 -0.12 -0.17 -0.09 0.10 27 6 -0.01 -0.01 0.03 -0.01 0.00 -0.02 0.05 0.00 -0.12 28 6 0.04 0.05 -0.05 0.01 0.17 0.05 -0.03 0.02 0.09 29 1 0.00 0.08 -0.06 -0.07 0.25 -0.04 0.05 0.02 -0.11 30 1 0.04 0.10 -0.09 0.07 0.14 0.12 -0.03 -0.23 0.29 31 1 0.12 0.03 -0.06 0.04 0.27 0.11 -0.16 0.27 0.23 32 1 0.00 -0.05 0.07 -0.08 0.00 -0.07 0.02 0.17 -0.29 33 1 -0.08 0.02 0.04 -0.04 -0.04 -0.05 0.16 -0.19 -0.23 34 1 0.00 -0.13 0.11 0.06 -0.10 -0.04 0.04 -0.10 0.26 35 1 0.08 0.10 0.05 0.06 -0.20 -0.01 -0.03 0.17 0.19 36 1 -0.09 0.06 -0.36 -0.06 -0.12 0.11 0.02 0.05 -0.15 37 1 0.06 -0.29 -0.26 0.03 -0.06 0.10 -0.03 -0.17 -0.08 10 11 12 A A A Frequencies -- 178.2551 207.3954 224.7468 Red. masses -- 2.9481 2.8247 1.8120 Frc consts -- 0.0552 0.0716 0.0539 IR Inten -- 0.5736 1.3207 1.9776 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.20 -0.03 -0.01 -0.01 0.05 -0.07 0.03 2 8 -0.01 0.05 0.22 0.01 0.06 0.00 0.05 -0.08 0.00 3 6 0.00 0.02 0.10 0.04 0.06 -0.01 -0.01 -0.02 -0.01 4 6 0.00 0.00 0.01 0.06 0.05 -0.01 0.01 0.04 -0.02 5 6 0.00 -0.01 -0.05 0.10 0.02 0.00 0.02 0.04 -0.01 6 6 0.00 -0.02 -0.09 0.10 -0.01 0.00 0.01 0.01 0.00 7 6 0.01 -0.01 -0.03 0.08 -0.02 0.00 -0.02 0.01 0.00 8 6 0.01 -0.02 -0.09 0.05 0.02 -0.01 -0.03 0.02 0.00 9 6 0.00 -0.01 -0.05 0.06 0.05 -0.01 -0.01 0.04 -0.01 10 1 0.01 -0.02 -0.06 0.05 0.06 -0.01 -0.03 0.06 -0.01 11 1 0.01 -0.03 -0.11 0.01 0.01 -0.01 -0.04 0.02 0.01 12 7 0.00 0.03 0.10 0.06 -0.06 0.02 -0.04 -0.04 0.00 13 1 0.03 0.02 0.16 0.02 -0.07 0.02 -0.08 -0.05 0.00 14 1 0.03 0.03 0.16 0.09 -0.10 0.02 -0.01 -0.08 0.01 15 1 0.00 -0.02 -0.11 0.11 -0.02 0.00 0.02 0.00 0.01 16 1 0.00 -0.01 -0.05 0.14 0.03 0.00 0.03 0.04 -0.01 17 8 0.01 0.01 0.04 0.06 0.06 -0.01 -0.10 -0.04 0.01 18 6 -0.02 0.02 -0.02 -0.05 -0.05 -0.02 0.01 -0.03 0.00 19 7 -0.02 0.02 -0.04 -0.08 -0.08 0.03 0.04 0.06 -0.07 20 6 0.01 0.00 -0.01 -0.11 -0.07 0.01 0.02 0.03 -0.04 21 6 0.01 0.04 0.08 -0.03 -0.06 -0.04 -0.05 0.04 0.05 22 1 -0.03 0.09 0.11 0.21 -0.06 -0.31 0.23 0.02 -0.26 23 1 0.07 0.00 0.13 -0.34 -0.14 -0.10 -0.46 -0.20 0.06 24 1 0.00 0.05 0.07 0.10 0.04 0.26 0.03 0.31 0.45 25 1 0.01 -0.01 -0.01 -0.17 -0.04 -0.07 0.05 -0.02 -0.05 26 1 0.02 -0.03 -0.02 -0.16 -0.11 0.08 0.02 0.03 -0.04 27 6 -0.01 0.00 0.00 -0.16 -0.04 0.06 0.04 0.04 0.00 28 6 -0.01 -0.06 -0.02 -0.12 0.07 0.01 0.02 -0.03 0.01 29 1 0.00 -0.08 0.06 -0.24 0.11 0.14 -0.02 -0.06 0.26 30 1 -0.01 0.00 -0.07 -0.04 0.25 -0.08 0.09 0.15 -0.08 31 1 -0.02 -0.14 -0.07 -0.05 -0.08 -0.08 -0.03 -0.24 -0.12 32 1 0.01 -0.03 0.03 -0.19 -0.12 0.10 0.03 0.00 0.03 33 1 0.00 0.04 0.03 -0.24 0.03 0.09 0.07 0.10 0.04 34 1 -0.03 -0.11 0.11 -0.07 -0.03 -0.05 0.00 -0.04 0.02 35 1 -0.01 0.18 0.04 -0.01 -0.06 -0.04 -0.06 -0.04 0.02 36 1 -0.18 0.15 -0.50 -0.07 -0.02 -0.01 0.07 -0.07 0.04 37 1 0.21 -0.37 -0.34 -0.03 -0.01 -0.02 0.05 -0.05 0.04 13 14 15 A A A Frequencies -- 231.9674 267.7174 301.1630 Red. masses -- 2.0697 1.2460 4.9836 Frc consts -- 0.0656 0.0526 0.2663 IR Inten -- 0.4219 0.8509 9.3059 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.04 0.00 0.01 0.01 0.01 0.02 0.03 2 8 0.04 -0.05 -0.02 0.00 0.02 -0.01 0.00 -0.05 -0.14 3 6 0.01 0.01 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.07 4 6 0.05 0.08 -0.03 -0.01 -0.02 -0.01 0.00 0.08 0.33 5 6 0.08 0.05 -0.01 -0.02 -0.01 0.00 0.01 0.03 0.12 6 6 0.07 0.01 0.01 -0.02 0.00 0.01 0.01 -0.04 -0.21 7 6 0.04 0.00 0.01 -0.01 0.00 0.01 0.01 -0.03 -0.16 8 6 0.01 0.04 0.01 -0.01 -0.01 0.01 0.01 -0.04 -0.22 9 6 0.03 0.08 -0.02 -0.01 -0.02 0.00 0.00 0.04 0.13 10 1 0.01 0.10 -0.02 -0.01 -0.02 0.00 0.00 0.05 0.16 11 1 -0.03 0.04 0.01 0.00 -0.01 0.02 0.01 -0.07 -0.35 12 7 0.01 -0.09 0.01 0.00 0.02 -0.01 -0.02 0.02 0.15 13 1 -0.07 -0.10 0.01 0.02 0.03 -0.02 0.06 0.02 0.32 14 1 0.05 -0.15 0.00 -0.02 0.04 -0.02 0.10 0.02 0.35 15 1 0.09 -0.01 0.02 -0.02 0.00 0.01 0.02 -0.07 -0.33 16 1 0.12 0.06 -0.01 -0.03 -0.01 0.00 0.01 0.04 0.13 17 8 -0.07 0.00 0.00 0.03 0.01 0.00 -0.03 -0.04 -0.10 18 6 -0.05 -0.03 0.05 0.01 0.01 0.06 0.00 0.02 0.00 19 7 -0.05 0.02 -0.03 0.02 -0.01 -0.03 0.00 0.01 0.02 20 6 -0.04 0.02 -0.02 -0.03 -0.04 -0.02 -0.03 -0.01 0.02 21 6 0.00 0.06 0.05 0.00 -0.02 0.01 0.00 -0.01 -0.01 22 1 -0.32 0.17 0.40 -0.10 0.03 0.12 -0.03 0.00 0.01 23 1 0.46 0.20 0.14 0.17 0.03 0.04 0.04 0.04 -0.03 24 1 -0.11 -0.14 -0.33 -0.02 -0.10 -0.12 0.00 -0.06 -0.06 25 1 -0.05 0.03 -0.02 -0.04 -0.05 -0.06 -0.05 0.00 -0.01 26 1 -0.03 -0.02 -0.02 -0.05 -0.06 0.00 -0.05 -0.01 0.04 27 6 -0.04 0.00 -0.03 0.03 -0.01 -0.06 0.02 0.00 -0.01 28 6 -0.06 -0.08 -0.03 0.00 0.04 0.03 0.01 0.01 0.01 29 1 0.01 -0.13 -0.02 -0.23 0.07 0.53 -0.03 0.02 0.09 30 1 -0.10 -0.12 -0.04 0.27 0.46 -0.11 0.06 0.08 -0.01 31 1 -0.11 -0.09 -0.04 -0.07 -0.36 -0.22 0.00 -0.06 -0.03 32 1 -0.02 0.01 -0.02 -0.01 0.01 -0.10 0.02 0.03 -0.03 33 1 -0.02 0.00 -0.03 0.06 -0.04 -0.07 0.03 -0.03 -0.03 34 1 -0.05 -0.07 0.10 0.07 -0.03 0.13 0.00 0.05 -0.04 35 1 -0.13 0.00 0.08 -0.03 0.09 0.10 0.01 -0.03 -0.02 36 1 0.05 -0.07 0.05 0.01 0.03 -0.01 0.12 -0.05 0.14 37 1 -0.02 -0.06 0.05 -0.04 -0.02 0.01 -0.08 0.14 0.09 16 17 18 A A A Frequencies -- 328.8327 342.3584 346.0131 Red. masses -- 3.5429 2.2043 1.0587 Frc consts -- 0.2257 0.1522 0.0747 IR Inten -- 9.5275 1.7728 20.7479 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 0.09 -0.01 0.00 -0.01 0.00 0.00 0.01 2 8 0.04 0.07 -0.05 -0.01 0.01 0.01 0.00 0.00 0.00 3 6 0.05 0.07 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 4 6 -0.01 -0.02 0.04 0.00 0.00 0.00 0.00 -0.01 0.01 5 6 -0.03 -0.02 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 6 6 -0.04 -0.03 -0.02 0.00 0.00 0.00 -0.01 0.02 0.01 7 6 -0.05 -0.02 -0.02 0.01 0.00 0.00 -0.01 0.02 -0.01 8 6 -0.04 -0.04 -0.01 0.01 0.00 0.00 0.00 0.01 -0.02 9 6 -0.04 -0.03 0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 10 1 -0.05 -0.01 0.03 0.01 0.00 0.00 0.00 -0.02 -0.03 11 1 -0.03 -0.04 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 12 7 -0.02 0.09 -0.01 0.01 -0.01 0.00 -0.01 0.03 0.00 13 1 0.11 0.12 -0.12 0.00 -0.01 0.03 -0.15 -0.08 0.68 14 1 -0.07 0.24 0.10 0.01 -0.03 -0.03 -0.04 -0.38 -0.58 15 1 -0.03 -0.04 -0.04 0.00 0.00 0.01 -0.01 0.03 0.07 16 1 -0.04 -0.02 0.01 0.01 0.00 0.00 -0.03 0.01 0.04 17 8 0.20 0.10 -0.03 -0.01 0.00 0.00 0.03 0.00 0.00 18 6 0.00 -0.14 0.12 -0.01 0.01 0.00 0.00 -0.01 0.01 19 7 0.02 -0.01 -0.08 -0.01 0.04 0.13 0.00 0.00 -0.01 20 6 0.11 0.05 -0.07 0.09 0.05 0.15 0.00 0.00 -0.01 21 6 0.00 0.06 0.06 0.05 -0.05 -0.06 0.00 0.00 0.00 22 1 0.02 0.08 0.03 0.16 -0.24 -0.15 0.00 0.01 0.00 23 1 -0.09 -0.11 0.15 -0.11 0.08 -0.22 0.00 -0.01 0.01 24 1 -0.05 0.23 0.16 0.08 -0.09 -0.06 0.00 0.01 0.01 25 1 0.19 0.04 0.05 0.15 0.08 0.28 0.01 0.00 0.00 26 1 0.19 0.09 -0.18 0.17 0.14 0.04 0.01 0.00 -0.01 27 6 -0.08 0.02 -0.02 -0.02 0.09 -0.11 0.00 0.00 0.00 28 6 -0.11 -0.07 -0.04 -0.10 -0.10 -0.07 0.00 0.00 0.00 29 1 0.03 -0.14 -0.12 0.00 -0.23 0.20 0.00 0.00 -0.01 30 1 -0.21 -0.20 -0.02 -0.10 -0.02 -0.14 -0.01 -0.01 0.00 31 1 -0.16 -0.01 -0.01 -0.29 -0.31 -0.22 0.00 0.01 0.00 32 1 -0.09 -0.05 0.03 0.04 0.25 -0.21 -0.01 -0.01 0.01 33 1 -0.09 0.09 0.02 0.02 -0.10 -0.23 -0.01 0.01 0.01 34 1 0.04 -0.21 0.22 -0.08 0.04 -0.05 0.01 -0.01 0.02 35 1 -0.16 -0.06 0.19 0.06 -0.05 -0.04 -0.01 0.00 0.01 36 1 -0.05 -0.13 0.10 -0.01 0.01 -0.02 0.00 -0.01 0.01 37 1 -0.16 -0.14 0.10 0.00 -0.01 -0.01 -0.01 -0.01 0.01 19 20 21 A A A Frequencies -- 366.4423 391.2352 417.2380 Red. masses -- 5.0742 3.0500 2.7002 Frc consts -- 0.4014 0.2751 0.2770 IR Inten -- 0.6851 1.6442 8.0125 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.04 -0.02 -0.09 0.05 0.01 0.06 0.10 0.01 2 8 0.15 -0.10 0.03 -0.10 0.02 -0.01 0.03 -0.03 0.00 3 6 0.15 -0.09 0.02 -0.03 -0.05 0.01 0.02 -0.03 0.00 4 6 0.06 -0.02 0.00 -0.03 -0.05 0.01 0.02 0.02 0.00 5 6 -0.04 0.09 -0.03 -0.06 0.00 0.00 0.02 0.02 0.00 6 6 -0.04 0.13 -0.03 0.01 0.13 -0.03 0.00 -0.02 0.01 7 6 -0.14 0.11 -0.02 0.06 0.13 -0.03 -0.02 -0.02 0.00 8 6 -0.07 0.05 0.00 0.09 0.11 -0.02 -0.02 -0.02 0.00 9 6 -0.05 -0.01 0.00 0.06 -0.03 0.02 -0.01 0.01 0.00 10 1 -0.08 0.04 0.00 0.12 -0.11 0.05 -0.03 0.04 0.00 11 1 0.02 0.07 0.02 0.19 0.14 0.00 -0.04 -0.03 -0.01 12 7 -0.23 -0.03 -0.01 -0.06 -0.20 0.04 -0.01 0.03 -0.01 13 1 -0.32 -0.03 -0.18 -0.36 -0.22 -0.16 0.05 0.04 0.03 14 1 -0.10 -0.02 0.23 0.19 -0.33 0.28 -0.04 0.07 -0.02 15 1 -0.02 0.10 -0.04 -0.06 0.22 -0.08 0.02 -0.04 0.02 16 1 -0.15 0.06 -0.03 -0.16 -0.02 -0.01 0.03 0.02 0.00 17 8 0.25 -0.07 0.02 0.06 -0.03 0.01 -0.05 -0.04 0.01 18 6 0.02 0.02 -0.08 -0.01 0.02 0.06 0.02 0.14 0.08 19 7 -0.02 0.03 0.06 0.00 -0.02 -0.05 0.01 0.05 -0.13 20 6 -0.13 -0.03 0.06 0.10 0.00 -0.04 0.06 -0.11 -0.01 21 6 -0.01 -0.02 -0.03 0.02 -0.01 0.01 0.07 -0.16 -0.01 22 1 -0.04 -0.02 0.00 0.05 -0.03 -0.01 0.10 -0.22 -0.03 23 1 0.07 0.11 -0.09 -0.04 -0.09 0.04 0.05 -0.10 -0.07 24 1 0.03 -0.18 -0.11 0.00 0.08 0.07 0.09 -0.20 -0.03 25 1 -0.23 -0.03 -0.09 0.18 0.00 0.08 0.10 -0.16 -0.01 26 1 -0.23 -0.09 0.19 0.18 0.04 -0.14 0.10 -0.14 -0.03 27 6 -0.03 0.03 0.03 -0.01 -0.03 -0.01 -0.08 0.06 0.05 28 6 -0.04 -0.01 0.00 0.00 0.00 -0.01 -0.11 0.00 -0.02 29 1 0.00 -0.03 0.01 -0.02 0.02 -0.03 0.01 -0.05 -0.11 30 1 -0.08 -0.01 -0.03 0.01 -0.01 0.02 -0.22 -0.10 -0.03 31 1 -0.04 -0.03 -0.02 0.01 0.03 0.01 -0.11 0.05 0.01 32 1 -0.02 0.03 0.04 -0.02 -0.05 0.00 -0.12 -0.13 0.19 33 1 -0.05 0.03 0.02 -0.01 0.00 0.00 -0.14 0.27 0.18 34 1 -0.10 0.07 -0.16 0.10 -0.03 0.16 0.18 0.02 0.28 35 1 0.08 -0.08 -0.13 -0.07 0.14 0.12 -0.12 0.36 0.20 36 1 0.19 -0.04 -0.01 -0.07 0.07 0.00 0.17 0.15 -0.03 37 1 0.26 0.00 -0.03 -0.13 0.02 0.01 0.08 0.07 0.00 22 23 24 A A A Frequencies -- 422.3065 465.8872 499.7950 Red. masses -- 3.1943 3.0585 3.9334 Frc consts -- 0.3356 0.3911 0.5789 IR Inten -- 0.0766 9.0280 2.8352 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.13 0.01 0.15 0.04 -0.01 2 8 0.00 0.00 0.00 0.00 0.04 -0.01 0.12 0.06 -0.01 3 6 0.00 0.00 -0.01 -0.03 0.07 -0.02 0.00 0.10 -0.01 4 6 0.00 0.00 0.01 -0.05 -0.03 0.01 -0.06 -0.08 0.04 5 6 -0.01 0.05 0.22 -0.05 -0.05 0.01 -0.10 -0.10 0.01 6 6 0.00 -0.05 -0.22 -0.02 0.01 0.00 -0.05 0.02 -0.01 7 6 0.00 0.00 0.00 0.04 0.02 0.00 0.04 0.05 0.02 8 6 0.00 0.05 0.21 0.04 0.02 -0.01 0.06 0.01 0.00 9 6 0.01 -0.05 -0.22 0.01 -0.04 0.01 0.01 -0.12 0.01 10 1 0.01 -0.11 -0.48 0.05 -0.09 0.02 0.08 -0.21 0.00 11 1 0.00 0.09 0.39 0.06 0.03 -0.01 0.15 0.02 -0.03 12 7 0.00 0.00 0.00 0.04 -0.04 0.02 0.02 -0.05 0.01 13 1 -0.01 -0.01 0.04 -0.05 -0.05 -0.05 -0.12 -0.06 -0.07 14 1 0.00 -0.02 -0.03 0.06 -0.09 0.00 0.07 -0.13 -0.02 15 1 0.01 -0.09 -0.42 -0.07 0.06 -0.03 -0.13 0.11 -0.07 16 1 -0.01 0.10 0.46 -0.07 -0.06 0.00 -0.18 -0.13 -0.03 17 8 0.00 0.00 -0.01 0.01 0.08 -0.02 -0.16 0.08 -0.02 18 6 0.00 0.00 0.00 -0.04 -0.09 -0.02 0.18 0.00 -0.01 19 7 0.00 0.00 0.00 0.03 0.18 -0.09 0.11 -0.08 0.08 20 6 0.00 0.00 0.00 -0.08 -0.06 0.07 -0.05 -0.01 -0.06 21 6 0.00 0.00 0.00 0.03 -0.11 -0.03 -0.04 0.05 0.01 22 1 0.00 0.00 0.00 0.04 -0.17 -0.03 -0.11 0.16 0.08 23 1 0.00 0.00 0.00 0.06 0.09 -0.15 0.05 -0.03 0.11 24 1 0.00 0.00 0.00 0.08 -0.29 -0.12 -0.07 0.10 0.01 25 1 0.00 0.00 0.00 -0.17 -0.16 -0.16 -0.15 0.00 -0.21 26 1 0.00 0.00 0.00 -0.19 -0.17 0.22 -0.19 -0.02 0.10 27 6 0.00 0.00 0.00 0.07 0.17 0.06 -0.07 0.04 0.00 28 6 0.00 0.00 0.00 0.07 0.00 0.03 -0.13 -0.02 -0.03 29 1 0.00 0.00 0.00 0.22 -0.09 0.03 0.00 -0.12 0.02 30 1 0.00 0.00 0.00 -0.06 -0.06 -0.02 -0.22 -0.08 -0.05 31 1 0.00 0.00 0.00 0.03 -0.02 0.01 -0.25 -0.06 -0.07 32 1 0.00 0.00 0.00 0.06 0.07 0.15 -0.11 -0.03 0.04 33 1 0.00 0.01 0.00 0.13 0.31 0.16 -0.18 0.06 0.00 34 1 0.00 0.00 0.01 -0.15 -0.08 -0.07 0.16 0.02 -0.05 35 1 0.00 0.01 0.01 -0.16 -0.20 -0.03 0.30 0.00 -0.04 36 1 0.00 0.00 0.01 -0.13 -0.14 0.01 0.14 0.02 0.01 37 1 0.00 0.01 0.01 -0.10 -0.16 0.02 0.17 0.08 0.00 25 26 27 A A A Frequencies -- 502.7326 551.5982 569.0543 Red. masses -- 1.8927 1.7477 3.3105 Frc consts -- 0.2818 0.3133 0.6316 IR Inten -- 166.7588 344.4967 0.8150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.12 0.05 -0.02 2 8 0.00 -0.01 -0.02 0.00 -0.01 0.01 -0.15 0.01 0.00 3 6 0.00 0.00 0.06 -0.01 -0.02 -0.03 -0.03 -0.11 0.03 4 6 0.00 0.04 0.14 0.00 -0.01 -0.08 0.03 0.05 -0.01 5 6 0.00 0.00 -0.09 -0.02 0.03 0.05 0.05 0.07 -0.02 6 6 0.00 -0.01 -0.01 -0.02 -0.02 -0.03 0.02 -0.01 0.00 7 6 -0.01 0.04 0.18 -0.01 -0.02 -0.11 -0.01 -0.03 0.01 8 6 -0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.02 0.00 0.00 9 6 -0.01 0.00 -0.08 -0.02 0.03 0.05 0.01 0.08 -0.02 10 1 -0.01 -0.05 -0.34 -0.03 0.07 0.23 -0.03 0.12 -0.04 11 1 -0.01 -0.06 -0.27 -0.02 0.05 0.15 -0.08 -0.01 0.00 12 7 0.04 -0.01 0.03 0.07 0.01 0.16 0.00 0.01 -0.01 13 1 -0.14 0.01 -0.49 -0.15 0.04 -0.60 0.06 0.01 0.04 14 1 -0.20 -0.08 -0.48 -0.22 -0.14 -0.57 -0.02 0.05 0.02 15 1 0.01 -0.07 -0.27 -0.02 0.02 0.15 0.07 -0.06 0.01 16 1 0.01 -0.06 -0.34 -0.02 0.06 0.23 0.10 0.08 -0.02 17 8 0.02 -0.02 -0.02 0.02 -0.01 0.01 0.06 -0.11 0.02 18 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.14 -0.08 0.00 19 7 -0.01 0.00 0.00 0.01 0.00 0.00 0.17 -0.03 0.06 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.08 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 22 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.10 0.09 0.08 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.08 0.11 24 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 0.08 -0.02 25 1 0.01 0.00 0.01 0.00 0.00 -0.01 -0.16 -0.06 -0.32 26 1 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.23 -0.08 0.16 27 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.16 0.02 28 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 29 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.19 -0.18 0.10 30 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.22 -0.11 -0.04 31 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.25 -0.08 -0.08 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.04 0.08 33 1 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.09 0.21 0.05 34 1 0.00 0.00 0.01 0.01 0.01 0.00 0.14 -0.01 -0.08 35 1 -0.01 0.01 0.01 0.02 0.01 0.00 0.28 -0.10 -0.04 36 1 0.02 -0.01 0.02 0.01 0.01 -0.01 -0.20 0.01 0.00 37 1 -0.02 0.02 0.01 0.03 0.00 -0.01 -0.18 0.02 -0.02 28 29 30 A A A Frequencies -- 635.2042 653.6566 702.8133 Red. masses -- 5.0964 6.9323 3.7246 Frc consts -- 1.2115 1.7451 1.0839 IR Inten -- 2.2581 1.5903 8.2487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 2 8 -0.02 0.12 -0.03 0.02 0.03 -0.01 0.00 -0.01 -0.07 3 6 0.07 0.03 -0.01 0.00 0.02 0.00 0.00 0.06 0.28 4 6 0.19 -0.09 0.01 0.05 0.09 -0.02 0.00 0.02 0.11 5 6 0.18 0.01 0.01 -0.19 0.29 -0.07 0.00 -0.03 -0.16 6 6 0.18 0.09 -0.03 -0.32 -0.07 0.01 0.00 0.03 0.11 7 6 -0.15 0.07 -0.02 -0.05 -0.10 0.02 0.00 -0.05 -0.22 8 6 0.07 -0.16 0.02 0.22 -0.29 0.06 0.00 0.02 0.11 9 6 0.08 -0.19 0.05 0.36 0.08 -0.01 0.00 -0.04 -0.17 10 1 0.02 -0.11 0.07 0.29 0.16 -0.02 -0.01 0.00 -0.02 11 1 0.33 -0.11 0.06 0.12 -0.30 0.07 0.00 0.13 0.60 12 7 -0.23 0.09 0.02 -0.05 -0.07 0.02 0.00 0.01 0.03 13 1 -0.32 0.10 -0.25 -0.14 -0.08 0.01 0.01 0.01 -0.03 14 1 -0.33 0.03 -0.23 0.00 -0.13 0.01 0.00 -0.03 -0.03 15 1 0.31 -0.05 0.04 -0.23 -0.17 0.03 0.00 0.12 0.59 16 1 0.04 0.00 0.05 -0.11 0.31 -0.07 0.00 0.00 -0.03 17 8 -0.16 -0.01 0.00 -0.01 0.03 -0.01 0.00 -0.02 -0.08 18 6 -0.02 -0.06 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 7 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 23 1 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 24 1 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 26 1 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 27 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.03 -0.01 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 30 1 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 31 1 0.02 -0.01 0.00 0.02 0.00 0.01 0.00 0.00 0.00 32 1 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.03 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 34 1 -0.03 -0.04 -0.01 -0.01 -0.01 0.00 0.00 -0.02 0.02 35 1 -0.04 -0.08 0.01 -0.02 -0.01 0.00 0.00 0.03 0.01 36 1 -0.18 0.01 -0.02 0.00 0.00 0.00 0.03 -0.05 0.06 37 1 -0.17 -0.03 -0.01 0.00 -0.01 0.00 -0.04 0.07 0.02 31 32 33 A A A Frequencies -- 767.7633 776.9201 789.9326 Red. masses -- 5.4815 2.0008 1.3476 Frc consts -- 1.9037 0.7116 0.4954 IR Inten -- 33.2288 10.5764 8.1260 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 0.01 0.00 2 8 0.00 -0.03 -0.08 0.01 -0.04 0.01 0.00 0.04 -0.01 3 6 -0.02 0.09 0.42 -0.01 0.03 0.00 0.01 -0.02 0.02 4 6 0.00 -0.06 -0.28 0.00 0.00 0.00 0.01 0.00 -0.01 5 6 0.00 0.00 0.06 0.00 -0.01 0.00 -0.01 0.01 0.00 6 6 0.00 -0.03 -0.12 0.00 0.00 0.00 -0.01 0.00 0.00 7 6 0.00 0.05 0.26 0.00 0.00 0.00 0.00 0.00 0.01 8 6 0.01 -0.02 -0.12 0.01 -0.01 0.00 -0.01 0.01 0.00 9 6 0.01 0.02 0.05 0.01 -0.01 0.00 -0.01 0.00 0.00 10 1 0.01 0.10 0.48 0.02 -0.01 0.01 -0.02 0.01 0.01 11 1 0.00 0.00 -0.03 0.02 0.00 0.01 -0.02 0.00 0.00 12 7 -0.01 -0.01 -0.05 -0.01 0.00 0.00 0.01 -0.01 0.00 13 1 -0.03 -0.01 0.02 -0.02 0.00 -0.01 0.02 -0.01 0.01 14 1 -0.01 0.04 0.02 -0.01 0.00 -0.01 0.02 0.00 0.01 15 1 0.00 -0.01 -0.03 0.00 0.00 0.01 -0.01 0.01 0.00 16 1 0.01 0.10 0.51 0.01 0.00 0.01 -0.02 0.01 0.01 17 8 0.01 -0.02 -0.12 0.01 0.04 -0.01 -0.01 -0.03 0.00 18 6 0.00 0.00 -0.01 -0.10 0.05 0.01 0.07 -0.03 0.01 19 7 0.00 0.00 0.00 -0.04 -0.05 0.10 0.02 0.01 -0.04 20 6 0.00 0.00 0.00 -0.03 -0.07 -0.15 -0.09 -0.02 0.06 21 6 0.00 0.00 0.00 0.01 -0.08 -0.02 -0.04 0.03 0.01 22 1 0.00 -0.02 0.01 -0.03 0.39 -0.05 0.07 0.33 -0.17 23 1 -0.01 0.00 0.00 0.22 -0.28 0.22 0.10 0.22 -0.08 24 1 -0.01 0.01 -0.01 0.16 -0.08 0.20 0.26 -0.30 0.14 25 1 -0.01 0.01 -0.02 0.19 -0.08 0.18 0.21 -0.17 0.36 26 1 -0.01 -0.02 0.02 0.11 0.23 -0.37 0.11 0.28 -0.22 27 6 0.00 0.00 0.00 0.02 0.12 0.02 0.01 -0.02 -0.04 28 6 0.00 0.00 0.00 0.05 0.02 0.02 -0.01 -0.01 -0.02 29 1 0.01 0.00 0.00 0.27 -0.13 0.10 -0.08 0.03 0.03 30 1 -0.01 0.00 -0.01 -0.10 -0.05 -0.04 0.14 -0.05 0.14 31 1 0.01 -0.01 0.00 -0.05 -0.07 -0.05 -0.16 0.08 0.02 32 1 -0.01 0.02 -0.01 0.01 0.17 -0.02 0.06 -0.20 0.16 33 1 0.01 -0.01 -0.01 -0.01 0.02 -0.03 -0.14 0.17 0.07 34 1 -0.01 -0.08 0.08 -0.16 0.12 -0.09 0.08 0.04 -0.06 35 1 0.01 0.12 0.03 -0.04 -0.08 -0.05 0.06 -0.12 -0.02 36 1 0.02 -0.12 0.12 0.09 0.07 -0.06 -0.01 0.05 -0.05 37 1 -0.02 0.16 0.04 0.03 -0.06 -0.02 -0.05 -0.07 -0.01 34 35 36 A A A Frequencies -- 812.2260 821.4709 828.1459 Red. masses -- 1.1505 1.6944 1.2698 Frc consts -- 0.4472 0.6737 0.5131 IR Inten -- 1.8190 1.5199 1.0333 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.06 0.00 0.03 0.01 0.00 0.00 0.00 2 8 -0.01 0.01 0.02 0.03 0.09 -0.03 0.00 0.00 0.00 3 6 0.00 -0.01 -0.02 0.06 -0.03 0.03 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.04 -0.02 -0.01 0.00 0.01 0.01 5 6 0.00 0.00 0.00 -0.03 0.06 -0.01 0.00 0.00 0.05 6 6 0.00 0.00 0.01 -0.02 0.04 -0.01 0.00 0.01 0.08 7 6 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.02 8 6 0.00 0.00 0.01 -0.05 -0.01 0.01 0.00 -0.02 -0.10 9 6 0.00 0.00 0.00 -0.07 -0.03 0.01 0.00 -0.01 -0.06 10 1 0.00 -0.01 -0.04 -0.12 0.03 -0.04 0.00 0.08 0.37 11 1 0.00 -0.01 -0.04 -0.05 -0.04 -0.08 -0.01 0.15 0.66 12 7 0.00 0.00 0.00 0.07 -0.03 0.00 0.00 0.01 -0.01 13 1 0.00 0.00 0.00 0.09 -0.03 0.04 -0.03 0.00 0.05 14 1 0.00 0.00 0.00 0.09 -0.02 0.04 0.00 -0.03 -0.04 15 1 0.00 -0.01 -0.02 -0.03 0.04 -0.03 0.01 -0.12 -0.51 16 1 0.01 -0.01 -0.03 -0.12 0.05 0.00 0.02 -0.07 -0.27 17 8 0.00 0.00 0.01 -0.03 -0.07 0.01 0.00 0.00 0.00 18 6 0.02 -0.02 -0.06 0.02 -0.04 0.03 0.01 0.00 0.00 19 7 0.00 -0.01 0.00 -0.01 0.02 -0.03 0.00 0.00 -0.01 20 6 -0.03 -0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 21 6 -0.02 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 22 1 0.02 0.12 -0.05 0.01 0.08 -0.03 0.00 0.02 -0.01 23 1 0.04 0.06 -0.02 0.04 0.00 0.01 0.00 0.01 0.00 24 1 0.09 -0.10 0.05 0.05 -0.06 0.04 0.01 -0.02 0.01 25 1 0.07 -0.06 0.11 0.04 -0.04 0.04 0.01 -0.01 0.01 26 1 0.03 0.10 -0.07 0.02 0.06 -0.06 0.00 0.01 -0.01 27 6 0.00 0.02 0.02 -0.02 0.00 0.07 0.00 0.00 0.01 28 6 0.01 0.00 0.01 -0.03 0.00 0.03 -0.01 0.00 0.00 29 1 0.08 -0.03 -0.02 0.04 0.00 -0.17 0.00 0.00 -0.02 30 1 -0.09 0.02 -0.09 -0.29 0.14 -0.30 -0.04 0.02 -0.04 31 1 0.10 -0.05 -0.01 0.40 -0.13 -0.01 0.05 -0.01 0.00 32 1 -0.06 0.10 -0.09 -0.18 0.26 -0.28 -0.02 0.03 -0.03 33 1 0.08 -0.07 -0.03 0.34 -0.27 -0.07 0.04 -0.03 -0.01 34 1 0.00 -0.34 0.30 0.02 0.04 -0.07 0.01 0.00 0.00 35 1 0.05 0.43 0.10 -0.03 -0.16 -0.01 0.00 0.00 0.00 36 1 -0.12 -0.33 0.32 -0.02 0.11 -0.10 0.00 0.01 -0.01 37 1 0.10 0.44 0.08 -0.07 -0.13 -0.03 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 833.5507 849.0333 875.0350 Red. masses -- 2.2429 1.8828 6.4175 Frc consts -- 0.9182 0.7997 2.8951 IR Inten -- 1.8678 34.9196 2.7253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 0.00 -0.01 0.01 0.05 -0.02 2 8 0.04 0.06 -0.01 0.01 0.03 0.01 0.13 0.27 -0.05 3 6 0.07 0.00 0.03 0.03 -0.03 -0.09 0.18 -0.09 0.02 4 6 0.06 -0.03 -0.02 0.01 0.02 0.11 0.02 -0.01 0.00 5 6 -0.04 0.12 -0.01 -0.01 0.02 -0.06 -0.03 -0.21 0.05 6 6 -0.02 0.09 0.02 -0.01 -0.01 -0.13 -0.13 -0.20 0.05 7 6 0.02 -0.01 -0.02 0.01 0.03 0.14 0.01 -0.01 -0.01 8 6 -0.06 -0.06 0.02 -0.02 -0.03 -0.09 0.03 0.24 -0.04 9 6 -0.11 -0.08 0.02 -0.03 -0.02 -0.04 0.11 0.18 -0.04 10 1 -0.20 0.03 -0.01 -0.05 0.06 0.22 0.21 0.09 -0.03 11 1 -0.05 -0.07 -0.03 -0.03 0.10 0.48 -0.12 0.22 -0.07 12 7 0.12 -0.04 0.01 0.03 -0.02 -0.04 -0.11 0.04 0.00 13 1 0.14 -0.04 0.06 0.03 -0.02 0.02 -0.14 0.04 -0.03 14 1 0.15 -0.05 0.05 0.04 0.01 0.03 -0.14 0.05 -0.03 15 1 0.00 0.02 -0.29 -0.02 0.17 0.70 -0.23 -0.11 -0.02 16 1 -0.18 0.07 -0.14 -0.06 0.08 0.28 0.11 -0.20 0.02 17 8 -0.03 -0.04 0.00 -0.01 -0.01 0.03 -0.07 -0.21 0.04 18 6 -0.07 -0.01 -0.02 -0.01 -0.01 -0.01 -0.08 -0.09 0.01 19 7 -0.03 -0.02 0.04 -0.01 0.00 0.01 -0.08 -0.01 0.02 20 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.01 0.01 -0.03 21 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 22 1 -0.02 -0.11 0.06 0.00 -0.02 0.01 -0.02 -0.09 0.06 23 1 -0.03 -0.10 0.04 0.00 -0.02 0.01 -0.01 -0.13 0.06 24 1 -0.09 0.12 -0.04 -0.01 0.02 -0.01 -0.08 0.10 -0.03 25 1 -0.07 0.09 -0.08 -0.01 0.02 -0.01 -0.06 0.11 -0.03 26 1 -0.01 -0.09 0.04 0.00 -0.01 0.00 0.01 -0.08 -0.02 27 6 0.01 0.03 -0.05 0.00 0.01 -0.01 -0.02 0.05 -0.02 28 6 0.06 0.00 -0.02 0.01 0.00 0.00 0.08 0.00 0.01 29 1 0.06 -0.04 0.17 0.02 -0.01 0.03 0.13 -0.06 0.12 30 1 0.23 -0.13 0.24 0.03 -0.02 0.03 0.11 -0.08 0.10 31 1 -0.32 0.09 0.00 -0.04 0.01 0.00 -0.10 0.01 0.00 32 1 0.15 -0.14 0.20 0.02 -0.01 0.02 0.04 0.01 0.05 33 1 -0.28 0.20 0.03 -0.04 0.02 0.00 -0.13 0.06 -0.02 34 1 -0.12 -0.11 0.09 -0.02 -0.05 0.04 -0.17 -0.16 0.07 35 1 -0.06 0.11 0.03 -0.02 0.04 0.01 -0.16 -0.05 0.04 36 1 -0.07 -0.10 0.09 -0.04 -0.03 0.03 -0.12 -0.01 0.02 37 1 0.00 0.14 0.02 0.01 0.04 0.01 -0.04 0.09 0.00 40 41 42 A A A Frequencies -- 939.9078 963.0006 981.8142 Red. masses -- 1.9187 1.3083 1.3022 Frc consts -- 0.9987 0.7148 0.7396 IR Inten -- 1.9772 0.0232 0.4096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.01 0.04 0.00 -0.03 -0.13 6 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 0.07 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.02 0.08 0.00 0.00 0.02 9 6 0.00 0.00 0.00 0.01 -0.03 -0.13 0.00 0.00 -0.03 10 1 0.00 -0.01 0.01 -0.01 0.17 0.81 -0.01 0.05 0.21 11 1 0.01 0.00 -0.01 0.00 -0.10 -0.46 0.00 -0.03 -0.12 12 7 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 -0.01 0.00 0.00 14 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.02 0.10 0.00 -0.08 -0.43 16 1 0.00 0.00 0.00 0.00 -0.05 -0.21 -0.01 0.18 0.83 17 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 7 -0.03 -0.12 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 -0.07 0.06 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.04 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.05 -0.11 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.17 0.36 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.05 0.01 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.03 -0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.10 -0.23 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.06 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.12 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.52 -0.24 0.18 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.17 -0.11 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.03 -0.14 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.25 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.16 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.17 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.09 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.07 0.15 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.02 -0.07 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1008.5462 1022.0175 1033.1298 Red. masses -- 3.9510 3.5725 2.8840 Frc consts -- 2.3678 2.1986 1.8136 IR Inten -- 13.2022 10.7216 23.9873 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.02 0.02 -0.19 0.08 -0.02 0.13 -0.05 0.02 2 8 -0.12 0.11 -0.03 0.08 -0.14 0.03 -0.09 0.06 -0.02 3 6 -0.13 -0.05 0.01 0.07 0.04 -0.01 -0.05 -0.01 0.00 4 6 -0.10 0.01 -0.01 0.07 0.00 0.00 0.00 -0.01 0.00 5 6 0.01 -0.01 0.00 0.00 0.05 -0.01 0.05 0.19 -0.04 6 6 0.10 0.09 -0.02 -0.08 -0.09 0.02 -0.06 -0.15 0.03 7 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 8 6 0.00 -0.10 0.02 0.01 0.09 -0.02 0.05 0.17 -0.03 9 6 0.03 0.04 -0.01 -0.04 -0.07 0.01 -0.08 -0.16 0.03 10 1 0.02 0.04 -0.01 0.01 -0.12 0.03 0.12 -0.39 0.10 11 1 -0.08 -0.11 0.02 0.15 0.11 -0.03 0.38 0.22 -0.05 12 7 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 13 1 0.05 0.00 -0.01 -0.04 0.00 0.01 0.01 0.00 0.03 14 1 -0.05 0.02 -0.03 0.04 -0.02 0.03 -0.03 0.03 0.01 15 1 0.10 0.10 -0.03 -0.03 -0.15 0.03 0.18 -0.43 0.08 16 1 -0.01 -0.01 0.01 0.09 0.06 -0.01 0.36 0.25 -0.03 17 8 0.03 -0.03 0.01 -0.01 0.05 -0.01 0.01 -0.01 0.00 18 6 0.09 -0.06 0.01 0.11 -0.05 0.01 -0.01 0.01 0.00 19 7 -0.08 0.02 -0.05 -0.03 0.02 -0.07 0.00 0.00 0.01 20 6 -0.08 0.14 0.01 -0.09 0.18 0.03 0.01 -0.03 -0.01 21 6 0.06 -0.12 0.01 0.06 -0.14 0.02 -0.01 0.02 0.00 22 1 -0.02 -0.12 0.11 -0.01 -0.08 0.10 0.00 0.00 -0.01 23 1 0.06 -0.31 0.16 0.10 -0.32 0.17 -0.02 0.04 -0.03 24 1 -0.02 0.03 0.05 0.02 -0.02 0.09 -0.01 0.01 -0.02 25 1 -0.15 0.34 0.10 -0.15 0.33 0.08 0.02 -0.04 -0.01 26 1 -0.05 0.17 -0.04 -0.10 0.28 0.02 0.02 -0.05 -0.01 27 6 -0.13 0.00 -0.04 -0.09 -0.01 -0.03 0.00 0.00 0.00 28 6 0.12 0.00 0.04 0.08 0.00 0.03 0.00 0.00 0.00 29 1 0.26 -0.11 0.13 0.18 -0.07 0.08 0.01 0.00 0.00 30 1 0.07 -0.09 0.06 0.03 -0.05 0.03 0.00 0.00 0.00 31 1 0.04 -0.06 0.00 0.05 -0.05 0.00 -0.01 0.00 0.00 32 1 -0.18 0.01 -0.09 -0.15 -0.01 -0.07 0.00 0.00 0.00 33 1 -0.26 -0.09 -0.11 -0.16 -0.05 -0.07 -0.01 -0.01 0.00 34 1 0.05 -0.08 0.02 0.26 0.03 -0.04 -0.07 -0.02 0.01 35 1 0.02 -0.09 0.01 0.21 0.02 -0.01 -0.06 -0.02 0.00 36 1 0.20 0.02 -0.04 -0.14 0.06 0.01 0.09 -0.03 -0.01 37 1 0.23 -0.03 0.01 -0.19 0.02 -0.03 0.11 -0.03 0.02 46 47 48 A A A Frequencies -- 1083.5263 1090.6599 1092.3227 Red. masses -- 2.4488 1.4850 2.5440 Frc consts -- 1.6939 1.0408 1.7884 IR Inten -- 4.9476 7.1663 35.9708 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.16 0.06 -0.02 0.02 0.00 0.03 0.09 0.00 2 8 -0.01 0.05 -0.01 0.03 -0.01 0.00 0.00 -0.02 0.00 3 6 0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 4 6 0.03 -0.01 0.00 -0.02 -0.04 0.01 -0.02 0.02 0.00 5 6 0.00 -0.01 0.00 -0.03 0.04 -0.01 0.01 0.00 0.00 6 6 -0.01 0.00 0.00 0.05 0.06 -0.01 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 -0.03 -0.09 0.02 0.01 0.02 0.00 8 6 0.00 0.01 0.00 0.01 0.08 -0.02 0.00 -0.03 0.01 9 6 0.01 0.01 0.00 0.05 0.01 0.00 -0.02 -0.01 0.00 10 1 -0.02 0.04 -0.01 0.23 -0.20 0.05 -0.04 0.01 -0.01 11 1 -0.03 0.01 0.00 -0.05 0.08 0.00 0.03 -0.03 0.00 12 7 0.00 0.00 0.00 -0.03 -0.08 0.02 0.01 0.02 0.00 13 1 0.03 0.00 0.01 0.59 0.00 0.13 -0.15 0.00 -0.04 14 1 -0.02 0.02 -0.01 -0.47 0.32 -0.19 0.12 -0.08 0.05 15 1 -0.02 0.01 0.00 0.11 0.00 -0.02 0.00 -0.01 0.01 16 1 -0.06 -0.02 0.00 -0.31 0.00 0.00 0.12 0.02 0.00 17 8 -0.01 -0.02 0.00 0.00 0.01 0.00 0.01 0.00 0.00 18 6 -0.02 0.17 -0.06 0.00 -0.02 0.00 0.01 -0.12 -0.03 19 7 0.06 -0.04 -0.03 -0.01 -0.01 -0.01 -0.09 -0.09 -0.05 20 6 -0.02 0.09 0.02 -0.01 0.00 0.01 -0.10 0.03 0.04 21 6 0.01 -0.04 0.03 0.01 0.00 0.00 0.05 0.00 0.00 22 1 0.03 -0.04 0.01 0.00 -0.02 0.02 -0.01 -0.18 0.11 23 1 0.03 -0.01 0.01 -0.01 -0.02 0.01 -0.07 -0.12 0.04 24 1 0.05 -0.09 0.04 -0.02 0.03 -0.01 -0.11 0.17 -0.06 25 1 -0.02 0.07 -0.01 -0.01 0.04 0.04 -0.09 0.26 0.26 26 1 -0.05 0.15 0.04 0.02 -0.01 -0.03 0.11 -0.04 -0.19 27 6 0.09 -0.12 0.03 0.03 0.01 0.01 0.21 0.04 0.08 28 6 -0.04 0.14 -0.01 -0.01 0.01 -0.01 -0.10 0.07 -0.06 29 1 0.39 -0.19 0.14 -0.02 0.01 0.00 -0.04 0.01 0.02 30 1 -0.41 -0.11 -0.12 -0.02 0.00 -0.01 -0.18 0.00 -0.06 31 1 -0.34 -0.11 -0.20 -0.03 0.01 -0.01 -0.29 0.05 -0.10 32 1 -0.09 -0.22 -0.02 0.05 0.01 0.02 0.28 0.06 0.11 33 1 -0.04 -0.14 0.00 0.05 0.01 0.01 0.28 0.00 0.09 34 1 0.03 0.16 -0.04 0.04 -0.02 0.01 0.23 -0.16 0.09 35 1 -0.03 0.17 -0.05 -0.02 0.00 0.01 -0.19 -0.03 0.05 36 1 -0.13 -0.16 0.03 0.00 0.03 -0.01 0.08 0.17 -0.09 37 1 -0.12 -0.22 0.06 0.01 0.01 -0.01 0.13 0.02 -0.04 49 50 51 A A A Frequencies -- 1104.9769 1113.3259 1132.0694 Red. masses -- 2.4288 1.7649 1.5366 Frc consts -- 1.7472 1.2889 1.1603 IR Inten -- 51.7143 4.0275 15.6879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.14 0.06 0.00 -0.01 0.04 0.00 0.01 0.09 2 8 -0.02 0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.02 3 6 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 11 1 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 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 -0.03 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 16 1 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.19 0.11 -0.04 -0.01 0.01 -0.06 0.00 -0.02 -0.11 19 7 -0.14 0.03 0.02 0.01 0.01 -0.02 -0.01 -0.03 0.02 20 6 -0.05 -0.10 -0.04 0.04 -0.08 0.16 0.06 0.06 -0.02 21 6 0.04 0.05 -0.01 -0.01 0.02 -0.17 -0.06 -0.04 0.04 22 1 0.00 -0.17 0.07 -0.25 0.46 0.04 0.05 0.11 -0.11 23 1 -0.12 -0.03 -0.03 0.17 -0.41 0.26 0.08 0.13 -0.04 24 1 -0.14 0.21 -0.13 -0.09 0.41 0.11 0.15 -0.27 0.09 25 1 0.02 0.09 0.24 -0.05 -0.02 0.10 0.00 -0.09 -0.25 26 1 0.18 -0.23 -0.26 -0.06 0.08 0.24 -0.13 0.09 0.18 27 6 -0.02 0.07 0.03 -0.01 0.00 -0.02 -0.03 0.04 0.07 28 6 0.01 -0.04 -0.01 0.01 0.00 0.01 0.02 -0.03 -0.04 29 1 -0.12 0.05 0.00 0.03 -0.01 -0.01 -0.12 0.04 0.06 30 1 0.16 0.02 0.07 -0.01 0.01 -0.02 0.19 -0.04 0.12 31 1 0.05 0.06 0.06 0.04 -0.01 0.01 -0.10 0.09 0.02 32 1 0.14 0.22 0.02 -0.06 -0.06 0.00 0.14 0.27 -0.02 33 1 -0.03 -0.04 -0.04 0.00 0.05 0.01 -0.06 -0.20 -0.09 34 1 0.29 0.14 -0.04 0.15 -0.06 0.07 0.32 -0.15 0.14 35 1 0.22 0.20 -0.03 -0.17 0.12 0.02 -0.28 0.22 0.05 36 1 -0.22 -0.15 0.02 -0.04 0.07 -0.07 -0.09 0.19 -0.16 37 1 -0.19 -0.29 0.05 0.02 -0.13 0.00 0.09 -0.27 -0.02 52 53 54 A A A Frequencies -- 1148.8495 1158.7578 1163.0163 Red. masses -- 3.9353 1.9483 1.2680 Frc consts -- 3.0602 1.5413 1.0105 IR Inten -- 256.4922 24.7090 6.0539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.01 0.00 0.02 0.03 -0.06 -0.02 0.00 0.01 2 8 0.26 0.07 -0.01 -0.03 -0.02 0.02 0.04 0.01 0.00 3 6 -0.16 -0.08 0.01 0.02 0.01 0.00 -0.01 -0.01 0.00 4 6 -0.25 0.07 -0.02 0.03 0.00 0.00 -0.04 0.04 -0.01 5 6 -0.01 0.06 -0.01 0.01 -0.01 0.00 0.04 -0.02 0.01 6 6 0.11 0.02 0.00 -0.02 0.00 0.00 -0.04 0.03 -0.01 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.07 0.02 0.01 0.00 0.00 0.06 -0.03 0.01 9 6 -0.02 -0.03 0.01 -0.01 0.00 0.00 -0.05 -0.01 0.00 10 1 0.30 -0.41 0.09 -0.08 0.09 -0.02 -0.20 0.15 -0.03 11 1 -0.06 -0.09 0.01 0.11 0.02 0.00 0.49 0.04 0.00 12 7 0.00 0.04 -0.01 0.00 -0.01 0.00 -0.02 -0.04 0.01 13 1 -0.21 0.01 -0.05 0.08 0.00 0.02 0.25 -0.01 0.06 14 1 0.16 -0.11 0.07 -0.06 0.04 -0.03 -0.21 0.13 -0.09 15 1 0.35 -0.25 0.06 -0.12 0.11 -0.03 -0.34 0.37 -0.09 16 1 0.26 0.13 -0.02 0.06 -0.01 0.00 0.51 0.06 -0.01 17 8 0.04 -0.08 0.02 0.00 0.01 0.00 0.01 -0.02 0.00 18 6 0.02 0.02 0.00 0.05 -0.04 0.07 -0.01 0.01 -0.01 19 7 -0.03 0.04 0.00 -0.06 0.10 -0.03 0.01 -0.01 0.01 20 6 0.03 -0.02 -0.02 0.06 -0.06 0.00 -0.01 0.01 0.00 21 6 -0.01 0.00 -0.01 -0.02 0.01 -0.04 0.00 0.00 0.01 22 1 0.00 0.05 -0.03 -0.04 0.16 -0.04 0.01 -0.02 0.00 23 1 0.02 0.02 -0.01 0.05 -0.03 0.03 -0.01 0.01 0.00 24 1 0.02 -0.02 0.01 0.01 0.04 0.03 0.00 -0.01 0.00 25 1 0.04 -0.08 -0.06 0.04 -0.11 -0.08 0.00 0.01 0.01 26 1 -0.01 -0.04 0.03 0.00 -0.09 0.07 0.00 0.01 -0.01 27 6 -0.01 -0.04 0.04 -0.03 -0.09 0.13 0.00 0.01 -0.02 28 6 0.01 0.03 -0.03 0.03 0.07 -0.08 0.00 -0.01 0.01 29 1 0.06 -0.03 0.08 0.14 -0.08 0.23 -0.01 0.01 -0.03 30 1 0.00 -0.06 0.04 0.03 -0.18 0.14 -0.01 0.02 -0.02 31 1 -0.15 0.01 -0.05 -0.45 0.05 -0.13 0.05 -0.01 0.02 32 1 0.05 0.09 -0.02 0.14 0.27 -0.07 -0.02 -0.04 0.01 33 1 -0.03 -0.14 -0.04 -0.08 -0.44 -0.11 0.01 0.06 0.01 34 1 0.00 0.05 -0.03 -0.12 0.03 -0.07 0.02 0.00 0.01 35 1 0.07 0.04 -0.01 0.09 -0.18 0.00 -0.01 0.03 0.00 36 1 -0.11 -0.03 0.03 0.08 -0.07 0.08 -0.03 0.01 -0.01 37 1 -0.06 -0.02 -0.01 -0.07 0.17 0.00 0.00 -0.03 0.00 55 56 57 A A A Frequencies -- 1208.4488 1223.9451 1254.2481 Red. masses -- 1.1676 1.7755 2.2040 Frc consts -- 1.0046 1.5671 2.0428 IR Inten -- 218.1424 14.3549 36.6172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 -0.07 -0.11 -0.01 -0.01 0.02 2 8 0.03 0.01 -0.01 0.00 0.03 0.04 0.01 0.01 -0.01 3 6 -0.06 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 1 -0.34 0.40 -0.09 -0.03 0.03 0.00 0.01 -0.01 0.00 11 1 0.54 0.08 -0.02 0.06 0.00 0.00 -0.02 0.00 0.00 12 7 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.28 -0.32 0.07 0.04 -0.04 0.01 -0.01 0.01 0.00 16 1 -0.44 -0.09 0.01 -0.02 0.00 0.00 0.02 0.00 0.00 17 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.02 0.06 0.04 -0.08 0.04 -0.01 19 7 0.00 0.01 0.00 -0.01 -0.13 -0.07 0.18 -0.04 -0.06 20 6 0.00 0.00 0.00 0.03 0.05 0.05 -0.12 -0.02 0.03 21 6 0.00 0.00 0.00 -0.03 -0.02 -0.01 0.09 0.03 0.01 22 1 0.00 -0.01 0.00 -0.03 0.11 -0.03 -0.01 -0.23 0.16 23 1 0.00 0.00 0.00 0.07 0.00 0.02 -0.15 -0.07 -0.01 24 1 0.00 0.00 -0.01 0.06 -0.06 0.09 -0.13 0.21 -0.14 25 1 0.01 -0.01 0.01 -0.07 0.06 -0.08 0.09 -0.13 0.23 26 1 0.00 0.00 -0.01 -0.04 0.00 0.13 -0.01 0.24 -0.15 27 6 0.00 0.00 0.00 0.01 0.10 0.03 -0.07 0.04 0.11 28 6 0.00 0.00 0.00 0.00 -0.04 -0.02 0.04 -0.05 -0.09 29 1 0.00 0.00 0.00 -0.13 0.05 -0.01 -0.19 0.05 0.11 30 1 0.00 0.00 0.00 0.14 0.03 0.04 0.32 -0.09 0.19 31 1 -0.01 0.00 0.00 0.03 0.08 0.06 -0.18 0.16 0.03 32 1 0.00 0.00 0.00 0.05 0.17 0.00 -0.30 0.20 -0.20 33 1 0.00 0.00 0.00 0.05 -0.01 -0.02 0.08 -0.23 -0.06 34 1 0.00 -0.01 0.00 0.28 0.26 -0.11 -0.20 0.01 -0.01 35 1 0.02 0.02 0.00 -0.10 -0.14 -0.01 -0.04 0.03 -0.01 36 1 0.01 0.02 -0.01 0.49 -0.20 0.16 -0.06 0.02 -0.02 37 1 0.08 -0.01 -0.01 -0.49 0.18 0.06 0.12 -0.01 -0.01 58 59 60 A A A Frequencies -- 1275.9837 1304.9727 1319.2655 Red. masses -- 1.4342 3.1127 1.1028 Frc consts -- 1.3758 3.1231 1.1308 IR Inten -- 40.4789 657.8223 16.5567 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.02 0.07 0.03 0.00 0.00 -0.01 -0.04 2 8 -0.01 -0.01 0.04 -0.08 -0.06 0.00 -0.01 -0.01 -0.01 3 6 0.03 0.01 0.00 0.28 0.08 -0.01 0.02 0.01 0.00 4 6 -0.03 0.02 -0.01 -0.19 0.13 -0.03 -0.01 0.01 0.00 5 6 -0.01 0.00 0.00 -0.07 -0.01 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.07 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.04 -0.01 0.00 0.00 0.00 0.00 8 6 0.01 -0.01 0.00 0.03 -0.07 0.02 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 -0.05 0.02 0.00 0.00 0.00 0.00 10 1 0.01 -0.02 0.01 0.14 -0.20 0.05 0.01 -0.02 0.00 11 1 0.06 0.00 0.00 0.34 -0.02 0.01 0.02 0.00 0.00 12 7 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.05 0.01 -0.04 0.00 0.00 0.00 15 1 0.05 -0.04 0.01 0.24 -0.19 0.04 0.01 -0.01 0.00 16 1 -0.02 0.00 0.00 -0.11 -0.01 0.00 -0.01 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 18 6 0.02 -0.03 -0.09 0.01 0.03 0.02 0.00 0.01 0.04 19 7 0.04 0.07 0.07 0.00 -0.04 -0.03 0.01 0.01 0.00 20 6 -0.04 -0.03 -0.03 0.02 0.01 0.02 -0.02 -0.01 -0.01 21 6 0.04 0.02 0.01 -0.02 -0.01 0.00 0.04 0.02 0.01 22 1 0.02 -0.14 0.06 -0.01 0.07 -0.03 0.01 -0.10 0.05 23 1 -0.08 -0.02 -0.01 0.04 0.01 0.00 -0.05 -0.02 -0.01 24 1 -0.06 0.06 -0.09 0.03 -0.04 0.04 -0.05 0.07 -0.06 25 1 0.06 -0.11 0.05 -0.07 0.15 0.02 0.10 -0.22 -0.02 26 1 -0.02 0.14 -0.09 0.03 -0.09 0.02 -0.10 0.25 0.04 27 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 0.00 0.00 -0.01 28 6 0.00 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.04 29 1 0.05 -0.02 -0.01 -0.03 0.01 0.01 0.03 -0.01 -0.05 30 1 -0.07 -0.01 -0.03 0.05 -0.01 0.02 -0.09 0.06 -0.07 31 1 0.01 -0.04 -0.02 -0.03 0.03 0.01 0.11 -0.05 0.02 32 1 0.00 -0.07 0.01 -0.12 -0.02 -0.04 0.30 0.09 0.12 33 1 -0.12 -0.04 -0.03 0.06 0.01 0.01 -0.31 -0.11 -0.12 34 1 0.09 -0.17 0.09 -0.26 -0.02 0.00 0.35 0.20 -0.08 35 1 -0.41 0.07 0.05 0.01 -0.07 -0.01 -0.37 -0.20 0.04 36 1 0.39 0.07 0.00 -0.57 -0.09 0.02 -0.28 -0.15 0.06 37 1 -0.66 -0.09 0.05 -0.20 -0.08 0.01 0.28 0.15 -0.04 61 62 63 A A A Frequencies -- 1336.0764 1347.2872 1348.9954 Red. masses -- 3.0261 1.4381 1.2169 Frc consts -- 3.1827 1.5380 1.3048 IR Inten -- 51.4003 20.8051 27.7202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 -0.01 0.02 0.01 0.01 -0.04 2 8 0.01 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 3 6 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.05 -0.01 0.00 4 6 -0.01 0.02 0.00 0.06 0.14 -0.03 0.04 0.03 -0.01 5 6 -0.02 0.10 -0.02 0.03 -0.02 0.01 0.02 0.00 0.00 6 6 0.07 -0.07 0.02 0.02 -0.05 0.01 0.00 -0.02 0.00 7 6 0.30 -0.12 0.02 -0.03 -0.01 0.00 -0.01 -0.01 0.00 8 6 0.10 0.00 0.00 -0.06 -0.03 0.00 -0.02 0.00 0.00 9 6 -0.10 -0.05 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 10 1 -0.28 0.15 -0.04 0.33 -0.41 0.10 0.08 -0.10 0.02 11 1 -0.31 -0.08 0.01 0.39 0.05 -0.01 0.09 0.02 0.00 12 7 -0.16 0.06 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 13 1 -0.34 0.05 -0.05 -0.04 0.00 -0.01 -0.02 0.00 0.00 14 1 -0.26 0.14 -0.06 0.07 -0.04 0.02 0.03 -0.01 0.01 15 1 -0.27 0.34 -0.08 -0.27 0.27 -0.06 -0.12 0.11 -0.03 16 1 -0.44 0.03 -0.02 -0.46 -0.11 0.02 -0.16 -0.04 0.00 17 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 18 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.04 0.02 0.01 19 7 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 0.05 20 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 -0.02 -0.02 21 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.01 22 1 0.00 -0.01 0.00 -0.01 -0.02 0.02 0.02 0.04 -0.05 23 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.04 0.00 24 1 0.00 0.00 0.00 -0.01 0.03 -0.01 0.03 -0.07 0.02 25 1 0.01 -0.02 -0.01 0.04 -0.11 -0.04 -0.11 0.29 0.09 26 1 0.00 0.01 0.00 -0.02 0.04 0.01 0.04 -0.10 -0.02 27 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.04 29 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.05 30 1 0.00 0.00 0.00 -0.03 0.02 -0.02 0.08 -0.06 0.07 31 1 0.00 0.00 0.00 0.03 -0.01 0.00 -0.10 0.04 -0.02 32 1 0.01 0.00 0.00 0.12 0.04 0.04 -0.36 -0.14 -0.13 33 1 0.00 0.00 0.00 -0.07 -0.03 -0.03 0.31 0.13 0.13 34 1 0.01 0.00 0.00 -0.01 -0.02 0.01 0.17 0.08 -0.02 35 1 0.03 0.02 0.00 0.22 0.08 -0.03 -0.54 -0.19 0.07 36 1 0.05 0.01 -0.01 0.17 0.05 -0.03 -0.25 -0.13 0.07 37 1 0.02 0.00 0.00 0.03 -0.01 0.01 0.04 0.06 -0.03 64 65 66 A A A Frequencies -- 1361.0545 1382.0943 1385.1443 Red. masses -- 1.2478 1.9469 2.4242 Frc consts -- 1.3619 2.1911 2.7404 IR Inten -- 24.1296 5.0976 8.2912 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 -0.05 -0.05 0.00 0.05 0.04 0.00 2 8 0.02 -0.01 0.00 -0.02 0.02 0.00 0.02 -0.01 0.00 3 6 -0.06 -0.01 0.00 0.04 0.01 0.00 -0.08 -0.02 0.00 4 6 0.03 -0.01 0.00 0.01 0.10 -0.02 0.07 0.10 -0.02 5 6 0.02 0.00 0.00 -0.11 -0.02 0.00 -0.11 -0.03 0.00 6 6 -0.01 -0.01 0.00 0.05 -0.05 0.01 0.05 -0.08 0.02 7 6 -0.01 -0.01 0.00 0.05 0.12 -0.02 0.06 0.15 -0.03 8 6 0.00 0.01 0.00 -0.06 -0.02 0.00 -0.10 -0.01 0.00 9 6 0.00 0.00 0.00 0.05 -0.08 0.02 0.08 -0.11 0.03 10 1 0.00 0.00 0.00 -0.08 0.08 -0.02 -0.15 0.16 -0.04 11 1 0.00 0.01 0.00 -0.08 -0.03 0.01 -0.15 -0.02 0.00 12 7 0.00 0.00 0.00 -0.02 -0.03 0.01 -0.01 -0.04 0.01 13 1 -0.02 0.00 0.00 0.18 0.00 0.04 0.22 0.00 0.06 14 1 0.02 -0.01 0.01 -0.16 0.10 -0.07 -0.19 0.13 -0.08 15 1 -0.06 0.05 -0.01 0.08 -0.09 0.02 0.02 -0.04 0.01 16 1 -0.05 -0.01 0.00 0.14 0.02 0.00 0.12 0.02 0.00 17 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 18 6 0.03 0.04 -0.01 -0.05 -0.03 -0.01 0.06 0.03 0.01 19 7 0.05 -0.02 -0.03 0.08 0.06 0.02 -0.08 -0.06 -0.02 20 6 -0.01 0.01 0.02 -0.02 0.00 0.00 0.02 0.00 0.00 21 6 -0.03 -0.02 -0.01 -0.03 -0.01 -0.01 0.03 0.00 0.01 22 1 -0.01 0.10 -0.04 -0.02 0.06 -0.03 0.02 -0.04 0.02 23 1 0.04 0.02 0.00 0.03 -0.02 0.02 -0.02 0.02 -0.02 24 1 0.02 -0.03 0.05 0.06 -0.09 0.05 -0.05 0.08 -0.04 25 1 -0.10 0.26 0.10 -0.13 0.32 0.14 0.11 -0.28 -0.12 26 1 0.15 -0.29 -0.09 0.22 -0.43 -0.19 -0.20 0.39 0.18 27 6 0.04 0.03 0.02 -0.02 -0.02 0.01 0.02 0.02 -0.01 28 6 -0.02 -0.03 0.03 0.00 0.00 0.01 -0.01 0.00 -0.01 29 1 -0.06 0.02 -0.07 -0.03 0.02 -0.02 0.02 -0.02 0.01 30 1 -0.05 0.08 -0.07 -0.03 -0.01 -0.02 0.03 0.01 0.01 31 1 0.09 -0.01 0.05 0.00 -0.02 0.00 0.01 0.03 0.01 32 1 0.12 0.07 0.04 0.04 0.04 0.00 -0.06 -0.04 -0.01 33 1 -0.52 -0.23 -0.21 -0.15 -0.09 -0.06 0.10 0.07 0.04 34 1 -0.42 -0.13 0.04 0.34 0.09 -0.02 -0.37 -0.10 0.02 35 1 -0.22 -0.09 0.01 0.01 0.07 0.01 -0.07 -0.08 0.00 36 1 -0.19 -0.03 0.03 0.29 0.07 -0.06 -0.25 -0.07 0.06 37 1 -0.17 -0.07 0.00 0.28 0.14 0.00 -0.24 -0.13 0.00 67 68 69 A A A Frequencies -- 1407.3551 1423.3718 1436.7601 Red. masses -- 1.2668 1.3513 1.3243 Frc consts -- 1.4783 1.6130 1.6107 IR Inten -- 16.0978 35.9502 32.9142 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.06 -0.04 0.01 0.06 0.03 -0.01 2 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 3 6 -0.01 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.02 -0.02 0.01 -0.02 0.02 0.00 11 1 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 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 0.02 -0.02 0.00 -0.02 0.01 0.00 16 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.02 0.00 0.00 0.05 0.00 0.00 -0.05 -0.01 0.00 19 7 0.04 -0.01 -0.03 -0.04 0.01 -0.01 0.02 0.00 0.00 20 6 0.03 -0.09 -0.01 0.04 -0.08 -0.01 0.00 -0.01 0.00 21 6 0.00 -0.02 0.04 0.01 -0.02 0.03 -0.01 0.01 0.00 22 1 0.05 0.15 -0.05 0.05 0.10 -0.04 0.01 -0.04 -0.01 23 1 -0.07 0.18 -0.13 -0.04 0.15 -0.11 0.01 -0.02 0.03 24 1 -0.11 0.05 -0.07 -0.10 0.07 -0.06 0.03 -0.04 0.00 25 1 -0.26 0.51 0.12 -0.17 0.24 -0.05 -0.04 0.06 0.01 26 1 -0.10 0.35 0.03 -0.12 0.45 0.05 0.03 0.02 -0.03 27 6 -0.08 -0.02 -0.02 0.08 0.02 0.02 -0.05 -0.01 -0.01 28 6 -0.03 0.03 0.00 0.04 -0.04 0.02 0.12 -0.02 0.05 29 1 0.16 -0.10 0.06 -0.20 0.15 -0.12 -0.34 0.32 -0.22 30 1 0.05 -0.02 0.09 -0.12 0.06 -0.18 -0.35 -0.04 -0.29 31 1 0.15 -0.04 -0.02 -0.23 0.04 0.03 -0.50 -0.09 -0.07 32 1 0.44 0.19 0.16 -0.32 -0.10 -0.15 0.16 0.08 0.06 33 1 0.21 0.05 0.05 -0.29 -0.03 -0.06 0.12 0.04 0.03 34 1 -0.07 -0.01 0.00 -0.13 -0.01 -0.03 0.15 0.06 -0.02 35 1 0.05 0.04 -0.01 -0.07 0.02 0.02 0.15 0.06 -0.02 36 1 -0.02 0.01 0.00 0.28 0.09 -0.07 -0.22 -0.08 0.06 37 1 -0.06 -0.03 0.01 0.23 0.11 0.01 -0.19 -0.10 -0.01 70 71 72 A A A Frequencies -- 1442.3888 1465.7592 1486.9472 Red. masses -- 1.2710 1.4692 3.0542 Frc consts -- 1.5580 1.8597 3.9787 IR Inten -- 14.6616 1.2680 15.2704 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.08 -0.04 0.01 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.06 0.14 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.10 0.02 6 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.19 0.07 -0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.12 -0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.20 -0.06 0.02 9 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.16 0.00 0.00 10 1 0.00 0.00 0.00 0.02 -0.03 0.01 0.04 -0.27 0.06 11 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.51 -0.19 0.04 12 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.23 -0.02 0.05 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.11 -0.06 15 1 0.00 0.00 0.00 0.02 -0.02 0.00 0.23 -0.43 0.10 16 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.22 -0.18 0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 18 6 -0.02 -0.01 0.00 0.11 0.06 -0.01 0.00 0.00 0.00 19 7 0.00 0.01 0.02 0.01 -0.04 0.00 0.00 0.00 0.00 20 6 -0.02 0.05 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 21 6 0.05 -0.13 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 22 1 -0.06 0.52 0.03 -0.03 0.01 0.03 0.00 0.00 0.00 23 1 -0.10 0.37 -0.39 0.01 0.00 -0.01 0.00 0.00 0.00 24 1 -0.33 0.42 -0.01 0.01 0.04 0.05 0.00 0.00 0.00 25 1 0.11 -0.17 -0.02 0.12 -0.15 0.04 0.00 0.00 0.00 26 1 0.05 -0.20 -0.04 0.00 -0.17 0.04 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.08 0.00 -0.03 0.00 0.00 0.00 28 6 0.01 0.00 0.00 0.05 0.01 0.02 0.00 0.00 0.00 29 1 0.00 0.01 -0.01 -0.08 0.11 -0.07 0.00 0.00 0.00 30 1 -0.01 0.02 -0.03 -0.13 -0.06 -0.06 0.00 0.00 0.00 31 1 -0.04 0.02 0.01 -0.16 -0.09 -0.06 0.00 0.00 0.00 32 1 -0.05 -0.04 -0.01 0.30 0.05 0.19 0.00 0.00 0.00 33 1 0.02 -0.01 0.00 0.34 0.02 0.04 -0.01 0.00 0.00 34 1 0.12 0.02 0.01 -0.38 -0.20 0.13 0.00 0.01 -0.01 35 1 0.03 0.00 -0.01 -0.33 -0.24 -0.01 0.01 0.01 0.00 36 1 -0.06 -0.02 0.01 0.28 0.11 -0.09 0.00 -0.01 0.02 37 1 -0.05 -0.01 0.00 0.25 0.15 0.02 0.00 -0.02 -0.01 73 74 75 A A A Frequencies -- 1513.3064 1517.6163 1521.8060 Red. masses -- 1.0510 1.0498 1.0637 Frc consts -- 1.4181 1.4246 1.4514 IR Inten -- 1.1740 0.0930 4.4139 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 0.00 0.01 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.00 0.00 -0.01 0.02 -0.01 0.01 -0.04 0.01 19 7 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 20 6 0.00 -0.01 0.03 -0.01 -0.01 0.00 -0.01 0.00 -0.01 21 6 0.00 0.00 -0.02 -0.03 -0.02 -0.01 -0.04 -0.01 0.00 22 1 -0.15 -0.09 0.18 0.08 -0.28 -0.07 0.20 -0.23 -0.22 23 1 0.01 0.11 -0.09 0.44 0.23 0.00 0.46 0.16 0.08 24 1 0.12 0.05 0.24 -0.04 0.30 0.28 -0.12 0.26 0.12 25 1 -0.20 -0.04 -0.33 -0.03 -0.02 -0.03 0.06 0.00 0.10 26 1 0.23 0.14 -0.28 0.02 0.05 -0.06 -0.06 -0.02 0.05 27 6 -0.01 0.01 -0.02 0.02 -0.03 0.01 -0.02 0.04 -0.01 28 6 0.02 -0.01 -0.03 0.00 0.02 0.00 0.00 -0.01 0.00 29 1 -0.14 -0.02 0.47 -0.10 0.08 -0.03 0.06 -0.03 -0.02 30 1 -0.26 -0.11 -0.15 -0.03 -0.21 0.17 0.04 0.10 -0.05 31 1 0.16 0.30 0.19 0.11 -0.21 -0.13 -0.05 0.07 0.04 32 1 0.04 -0.11 0.11 0.00 0.24 -0.23 0.00 -0.26 0.24 33 1 0.08 -0.08 -0.05 -0.16 0.25 0.15 0.16 -0.27 -0.17 34 1 -0.01 0.00 0.00 0.06 -0.10 0.15 -0.08 0.17 -0.24 35 1 -0.02 0.00 0.01 0.05 -0.16 -0.08 -0.08 0.27 0.13 36 1 -0.04 0.02 -0.04 -0.04 0.05 -0.08 0.05 -0.05 0.08 37 1 -0.01 0.04 0.02 -0.04 0.09 0.04 0.04 -0.09 -0.04 76 77 78 A A A Frequencies -- 1528.1618 1530.5899 1540.6752 Red. masses -- 1.0520 1.0578 1.0707 Frc consts -- 1.4475 1.4600 1.4974 IR Inten -- 0.7463 4.6069 3.4234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.01 -0.02 0.01 0.01 -0.02 0.00 2 8 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 11 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 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 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.02 -0.03 0.01 -0.01 0.03 -0.01 0.01 -0.02 0.01 19 7 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 20 6 0.01 0.00 0.00 0.00 -0.01 0.03 0.00 0.01 0.04 21 6 0.01 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.02 22 1 -0.32 -0.08 0.38 -0.01 -0.07 0.02 0.15 0.15 -0.19 23 1 -0.15 0.13 -0.19 0.05 0.03 0.00 -0.04 -0.13 0.10 24 1 0.25 0.00 0.36 0.02 0.03 0.07 -0.14 -0.06 -0.28 25 1 -0.06 0.02 -0.08 -0.16 -0.03 -0.25 -0.14 -0.09 -0.27 26 1 0.04 0.05 -0.06 0.17 0.11 -0.21 0.21 0.06 -0.21 27 6 0.00 0.00 0.01 -0.02 0.01 0.01 0.00 0.03 0.00 28 6 -0.01 0.02 0.02 -0.02 -0.01 0.02 0.00 0.03 0.00 29 1 0.05 0.04 -0.28 0.27 -0.10 -0.35 -0.16 0.14 -0.07 30 1 0.15 -0.02 0.16 0.29 0.34 -0.04 -0.03 -0.33 0.27 31 1 -0.04 -0.27 -0.16 -0.24 -0.01 -0.01 0.16 -0.34 -0.21 32 1 0.00 0.02 -0.01 -0.03 -0.13 0.12 -0.04 -0.11 0.09 33 1 0.01 0.01 0.01 0.11 -0.16 -0.08 0.05 -0.11 -0.08 34 1 -0.12 0.15 -0.24 0.12 -0.12 0.20 -0.07 0.10 -0.15 35 1 -0.11 0.25 0.13 0.09 -0.22 -0.11 -0.06 0.15 0.08 36 1 0.05 -0.08 0.12 -0.12 0.12 -0.19 -0.07 0.08 -0.14 37 1 0.06 -0.14 -0.06 -0.09 0.21 0.09 -0.06 0.15 0.07 79 80 81 A A A Frequencies -- 1546.7774 1549.3117 1566.8897 Red. masses -- 1.0888 1.0974 2.6898 Frc consts -- 1.5348 1.5521 3.8909 IR Inten -- 3.5443 5.6069 22.0868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.02 -0.01 0.02 -0.01 0.01 0.00 0.00 2 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.17 -0.06 0.02 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.13 -0.06 0.01 6 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.11 -0.02 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.19 -0.06 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 -0.06 0.01 9 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.07 0.13 -0.03 10 1 0.02 -0.02 0.00 0.01 -0.01 0.00 0.32 -0.31 0.07 11 1 0.02 0.00 0.00 0.01 0.00 0.00 0.44 0.01 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.14 0.01 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.09 -0.03 15 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.33 -0.29 0.07 16 1 0.03 0.00 0.00 0.01 0.00 0.00 0.43 0.04 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 18 6 0.00 0.02 -0.01 -0.03 0.03 -0.01 0.00 0.00 0.00 19 7 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 0.04 0.01 -0.02 -0.03 0.00 0.00 0.00 21 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.12 0.04 -0.15 -0.08 -0.02 0.09 0.00 0.00 0.01 23 1 0.07 -0.05 0.07 -0.05 0.05 -0.06 -0.01 0.00 0.00 24 1 -0.11 0.02 -0.13 0.06 -0.01 0.08 0.00 0.00 0.00 25 1 -0.16 -0.08 -0.27 0.05 0.10 0.13 0.00 0.00 0.01 26 1 0.22 0.07 -0.24 -0.13 0.03 0.12 -0.01 0.00 0.01 27 6 -0.01 -0.02 0.00 0.01 0.06 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 29 1 0.07 -0.03 -0.06 -0.15 0.10 0.01 0.00 0.00 0.00 30 1 0.06 0.07 -0.01 -0.05 -0.24 0.17 0.00 0.00 0.00 31 1 -0.05 0.00 0.00 0.14 -0.20 -0.12 0.00 0.00 0.00 32 1 0.02 0.09 -0.07 -0.11 -0.32 0.23 0.00 0.00 0.00 33 1 -0.01 0.09 0.06 0.07 -0.32 -0.23 0.00 0.00 0.00 34 1 0.00 -0.07 0.09 0.18 -0.18 0.29 0.01 0.01 -0.02 35 1 -0.02 -0.11 -0.04 0.16 -0.30 -0.17 0.01 0.02 0.01 36 1 0.20 -0.28 0.44 0.06 -0.10 0.16 -0.06 0.03 -0.06 37 1 0.20 -0.48 -0.21 0.05 -0.18 -0.07 -0.05 0.06 0.03 82 83 84 A A A Frequencies -- 1627.3312 1669.1878 1695.1435 Red. masses -- 6.3511 3.6025 1.3153 Frc consts -- 9.9095 5.9137 2.2268 IR Inten -- 9.1167 143.7483 205.9540 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 3 6 0.04 -0.04 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 4 6 -0.13 -0.30 0.06 -0.12 0.05 -0.01 -0.02 0.01 0.00 5 6 0.19 0.15 -0.03 0.22 -0.02 0.01 0.04 0.00 0.00 6 6 -0.02 -0.21 0.05 -0.19 0.12 -0.03 -0.04 0.03 -0.01 7 6 0.13 0.36 -0.08 0.13 -0.05 0.00 0.07 -0.02 0.02 8 6 -0.13 -0.17 0.04 -0.22 0.03 -0.01 -0.05 0.01 0.00 9 6 -0.05 0.23 -0.05 0.18 -0.12 0.03 0.03 -0.03 0.01 10 1 0.29 -0.14 0.04 -0.13 0.24 -0.06 -0.03 0.05 -0.01 11 1 0.23 -0.13 0.03 0.25 0.11 -0.02 0.05 0.03 0.00 12 7 -0.02 -0.06 0.01 0.04 -0.01 0.00 -0.10 0.04 0.01 13 1 0.30 -0.01 0.06 -0.46 -0.10 0.11 0.63 0.16 -0.23 14 1 -0.24 0.14 -0.10 -0.27 0.39 0.01 0.36 -0.59 -0.07 15 1 -0.26 0.04 -0.01 0.13 -0.25 0.05 0.02 -0.05 0.01 16 1 -0.31 0.06 -0.02 -0.25 -0.12 0.02 -0.05 -0.02 0.01 17 8 -0.02 0.05 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 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 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 1789.2838 2919.5526 2944.3597 Red. masses -- 12.4332 1.0737 1.0729 Frc consts -- 23.4526 5.3921 5.4803 IR Inten -- 241.3831 74.8183 83.0009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.22 0.76 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.12 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.04 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.08 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.12 -0.48 0.11 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 -0.01 0.00 0.00 -0.01 0.01 0.02 -0.03 0.07 19 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 -0.01 0.00 0.02 0.02 -0.01 -0.03 -0.02 0.01 26 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 0.00 0.02 27 6 0.00 0.00 0.00 0.00 0.04 -0.06 0.00 -0.01 0.01 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 0.01 0.03 0.00 0.00 -0.01 0.00 30 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.05 -0.05 -0.09 0.00 0.00 0.01 33 1 0.00 0.01 0.01 -0.10 -0.51 0.82 0.02 0.10 -0.14 34 1 -0.03 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.08 0.10 35 1 -0.03 -0.02 0.01 -0.03 0.06 -0.16 -0.21 0.31 -0.89 36 1 0.12 0.05 0.03 0.00 0.00 0.00 0.00 0.01 0.01 37 1 0.11 0.01 -0.05 0.00 0.00 0.00 0.01 -0.01 0.04 88 89 90 A A A Frequencies -- 3010.2275 3047.3754 3049.1256 Red. masses -- 1.0604 1.0971 1.0427 Frc consts -- 5.6613 6.0025 5.7114 IR Inten -- 45.4472 36.7984 25.6931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 -0.02 0.06 -0.08 -0.03 -0.02 -0.02 -0.01 -0.01 21 6 0.00 0.00 -0.01 0.00 0.02 0.00 0.02 -0.04 0.00 22 1 0.00 0.00 0.00 0.04 0.01 0.03 -0.36 -0.07 -0.31 23 1 -0.02 0.04 0.06 0.07 -0.12 -0.17 -0.21 0.37 0.52 24 1 -0.02 -0.01 0.01 -0.18 -0.11 0.11 0.34 0.21 -0.22 25 1 0.61 0.38 -0.39 0.39 0.25 -0.26 0.10 0.06 -0.07 26 1 -0.43 -0.09 -0.36 0.57 0.11 0.50 0.19 0.03 0.17 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 -0.01 0.00 0.00 29 1 0.00 -0.01 0.00 -0.02 -0.03 -0.01 0.03 0.05 0.01 30 1 -0.01 0.02 0.02 -0.03 0.03 0.04 0.03 -0.04 -0.04 31 1 0.00 0.00 0.00 0.00 0.02 -0.03 -0.01 -0.03 0.05 32 1 0.00 0.00 0.00 -0.03 0.03 0.04 -0.02 0.02 0.02 33 1 0.01 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 34 1 0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 0.00 0.00 35 1 -0.02 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 36 1 0.00 0.01 0.01 0.01 -0.04 -0.03 0.01 -0.03 -0.02 37 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 91 92 93 A A A Frequencies -- 3053.6023 3071.3530 3077.3399 Red. masses -- 1.0356 1.0878 1.0585 Frc consts -- 5.6892 6.0457 5.9060 IR Inten -- 28.1862 11.9492 19.6444 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 -0.06 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.02 0.02 0.00 0.01 0.01 19 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.03 0.01 0.03 0.01 0.00 0.01 -0.02 0.00 -0.02 23 1 0.03 -0.05 -0.07 0.00 -0.01 -0.01 -0.01 0.02 0.03 24 1 -0.05 -0.03 0.03 0.00 0.00 0.00 -0.02 -0.01 0.01 25 1 0.03 0.02 -0.02 -0.02 -0.01 0.02 0.01 0.01 -0.01 26 1 0.01 0.00 0.01 -0.04 -0.01 -0.04 0.04 0.01 0.04 27 6 0.00 0.00 0.00 0.04 -0.04 -0.06 -0.01 0.01 0.01 28 6 -0.05 0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 29 1 0.31 0.52 0.12 -0.04 -0.06 -0.01 0.00 0.00 0.00 30 1 0.28 -0.30 -0.37 0.08 -0.09 -0.11 -0.01 0.02 0.02 31 1 -0.06 -0.28 0.46 0.01 0.04 -0.05 0.00 0.00 0.00 32 1 0.00 0.00 -0.01 -0.43 0.52 0.61 0.06 -0.07 -0.09 33 1 0.00 0.01 -0.01 0.00 -0.05 0.06 0.00 0.01 -0.01 34 1 0.00 0.01 0.01 0.06 -0.25 -0.22 0.03 -0.09 -0.09 35 1 0.00 0.00 0.00 -0.01 0.02 -0.04 -0.01 0.01 -0.03 36 1 0.00 0.01 0.00 -0.01 0.08 0.06 -0.10 0.56 0.46 37 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.10 0.18 -0.62 94 95 96 A A A Frequencies -- 3089.3094 3115.9131 3119.4182 Red. masses -- 1.0868 1.1000 1.1013 Frc consts -- 6.1112 6.2922 6.3140 IR Inten -- 28.1528 48.2728 39.7607 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 -0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.03 0.01 0.08 0.02 0.00 -0.01 22 1 0.00 0.00 0.00 -0.32 -0.05 -0.25 -0.04 -0.01 -0.04 23 1 0.00 0.00 -0.01 0.21 -0.38 -0.51 -0.04 0.07 0.10 24 1 -0.01 -0.01 0.01 0.42 0.28 -0.25 -0.18 -0.12 0.11 25 1 0.02 0.01 -0.01 0.05 0.03 -0.03 -0.01 0.00 0.00 26 1 0.00 0.00 0.00 -0.03 -0.01 -0.02 0.00 0.00 0.00 27 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 28 6 0.00 0.01 0.01 0.00 0.02 0.01 0.01 0.08 0.03 29 1 -0.03 -0.05 -0.01 -0.09 -0.14 -0.03 -0.37 -0.58 -0.13 30 1 0.05 -0.05 -0.06 0.06 -0.06 -0.08 0.31 -0.31 -0.39 31 1 0.00 0.02 -0.03 -0.01 -0.03 0.05 -0.02 -0.08 0.17 32 1 -0.14 0.18 0.21 0.02 -0.02 -0.03 0.08 -0.09 -0.11 33 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.18 0.65 0.58 0.00 -0.01 -0.01 0.00 -0.01 -0.01 35 1 0.02 -0.04 0.07 0.00 0.00 -0.01 0.00 0.00 0.01 36 1 0.01 -0.03 -0.02 0.00 0.01 0.01 -0.01 0.04 0.03 37 1 -0.05 0.09 -0.27 0.00 0.01 -0.02 0.01 -0.03 0.08 97 98 99 A A A Frequencies -- 3127.2374 3130.0070 3131.8189 Red. masses -- 1.1084 1.1037 1.1033 Frc consts -- 6.3867 6.3705 6.3760 IR Inten -- 21.2834 45.9802 36.7302 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.08 0.00 0.01 0.02 0.00 -0.01 -0.02 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 19 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 21 6 -0.02 -0.01 -0.01 0.01 0.01 0.00 -0.08 -0.03 -0.02 22 1 0.17 0.03 0.15 -0.10 -0.02 -0.08 0.54 0.08 0.47 23 1 -0.02 0.02 0.04 0.01 -0.01 -0.01 -0.04 0.04 0.06 24 1 0.10 0.07 -0.07 -0.07 -0.04 0.05 0.41 0.27 -0.27 25 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.06 0.04 -0.04 26 1 0.00 0.00 0.00 -0.02 0.00 -0.02 0.08 0.01 0.07 27 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 28 6 0.01 0.02 -0.01 -0.04 -0.03 0.07 -0.01 0.01 0.02 29 1 -0.08 -0.12 -0.03 0.12 0.20 0.06 -0.03 -0.04 0.00 30 1 -0.01 0.02 0.02 0.25 -0.28 -0.31 0.12 -0.12 -0.14 31 1 -0.02 -0.11 0.18 0.07 0.40 -0.64 0.01 0.08 -0.12 32 1 0.01 -0.01 -0.01 0.06 -0.07 -0.09 0.02 -0.03 -0.03 33 1 0.00 -0.01 0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 34 1 0.04 -0.16 -0.14 0.02 -0.06 -0.05 -0.01 0.04 0.03 35 1 -0.01 0.02 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.01 36 1 0.08 -0.48 -0.37 0.02 -0.14 -0.11 -0.02 0.14 0.11 37 1 -0.10 0.20 -0.61 -0.03 0.06 -0.17 0.02 -0.05 0.14 100 101 102 A A A Frequencies -- 3179.4573 3180.6500 3223.5295 Red. masses -- 1.0895 1.0893 1.0922 Frc consts -- 6.4890 6.4927 6.6867 IR Inten -- 17.9173 21.9304 3.7725 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.08 0.02 6 6 -0.02 -0.02 0.00 -0.06 -0.05 0.01 -0.01 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.08 0.02 0.00 0.03 -0.01 0.00 0.00 0.00 9 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.11 -0.09 0.02 0.05 0.05 -0.01 0.05 0.04 -0.01 11 1 -0.15 0.88 -0.20 0.06 -0.34 0.08 0.00 -0.01 0.00 12 7 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 0.27 0.23 -0.04 0.69 0.58 -0.11 0.13 0.11 -0.02 16 1 0.01 -0.05 0.01 0.03 -0.16 0.04 -0.18 0.94 -0.21 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 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 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 104 105 A A A Frequencies -- 3230.5792 3564.2908 3665.7705 Red. masses -- 1.0920 1.0474 1.0995 Frc consts -- 6.7149 7.8398 8.7052 IR Inten -- 3.7626 32.5812 12.8221 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.07 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.75 0.62 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 0.15 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.04 -0.02 -0.02 -0.03 -0.08 0.02 13 1 0.00 0.00 0.00 -0.10 0.70 0.06 -0.11 0.69 0.08 14 1 0.00 0.00 0.00 -0.50 -0.40 0.29 0.50 0.38 -0.30 15 1 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 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 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 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 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 7 and mass 14.00307 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 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 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Molecular mass: 236.15248 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1335.501321 12437.613556 13389.069139 X 0.999999 -0.000811 -0.000877 Y 0.000823 0.999906 0.013708 Z 0.000866 -0.013709 0.999906 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06485 0.00696 0.00647 Rotational constants (GHZ): 1.35136 0.14510 0.13479 Zero-point vibrational energy 841147.8 (Joules/Mol) 201.03915 (Kcal/Mol) Warning -- explicit consideration of 27 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 31.70 37.63 61.43 76.67 91.09 (Kelvin) 131.40 149.59 195.14 225.90 256.47 298.40 323.36 333.75 385.19 433.31 473.12 492.58 497.83 527.23 562.90 600.31 607.60 670.31 719.09 723.32 793.63 818.74 913.92 940.46 1011.19 1104.64 1117.81 1136.54 1168.61 1181.91 1191.52 1199.29 1221.57 1258.98 1352.32 1385.54 1412.61 1451.07 1470.45 1486.44 1558.95 1569.21 1571.61 1589.81 1601.83 1628.79 1652.94 1667.19 1673.32 1738.69 1760.98 1804.58 1835.85 1877.56 1898.13 1922.31 1938.44 1940.90 1958.25 1988.52 1992.91 2024.87 2047.91 2067.17 2075.27 2108.90 2139.38 2177.31 2183.51 2189.54 2198.68 2202.17 2216.69 2225.46 2229.11 2254.40 2341.36 2401.59 2438.93 2574.38 4200.58 4236.27 4331.04 4384.49 4387.01 4393.45 4418.99 4427.60 4444.82 4483.10 4488.14 4499.39 4503.38 4505.98 4574.52 4576.24 4637.93 4648.08 5128.21 5274.22 Zero-point correction= 0.320376 (Hartree/Particle) Thermal correction to Energy= 0.338448 Thermal correction to Enthalpy= 0.339392 Thermal correction to Gibbs Free Energy= 0.272152 Sum of electronic and zero-point Energies= -767.066437 Sum of electronic and thermal Energies= -767.048365 Sum of electronic and thermal Enthalpies= -767.047420 Sum of electronic and thermal Free Energies= -767.114660 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 212.380 67.060 141.519 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.279 Rotational 0.889 2.981 33.764 Vibrational 210.602 61.099 65.476 Vibration 1 0.593 1.985 6.442 Vibration 2 0.593 1.985 6.101 Vibration 3 0.595 1.980 5.130 Vibration 4 0.596 1.976 4.691 Vibration 5 0.597 1.972 4.351 Vibration 6 0.602 1.955 3.631 Vibration 7 0.605 1.946 3.378 Vibration 8 0.613 1.918 2.865 Vibration 9 0.621 1.895 2.585 Vibration 10 0.629 1.869 2.347 Vibration 11 0.641 1.829 2.066 Vibration 12 0.649 1.803 1.921 Vibration 13 0.653 1.792 1.864 Vibration 14 0.673 1.732 1.611 Vibration 15 0.693 1.671 1.410 Vibration 16 0.712 1.618 1.266 Vibration 17 0.721 1.591 1.201 Vibration 18 0.724 1.583 1.184 Vibration 19 0.739 1.541 1.095 Vibration 20 0.759 1.489 0.995 Vibration 21 0.780 1.433 0.901 Vibration 22 0.785 1.422 0.884 Vibration 23 0.823 1.326 0.749 Vibration 24 0.855 1.250 0.659 Vibration 25 0.858 1.244 0.651 Vibration 26 0.907 1.136 0.541 Vibration 27 0.925 1.098 0.506 Q Log10(Q) Ln(Q) Total Bot 0.658951-125 -125.181147 -288.240243 Total V=0 0.151844D+23 22.181398 51.074557 Vib (Bot) 0.865360-140 -140.062803 -322.506522 Vib (Bot) 1 0.940044D+01 0.973148 2.240757 Vib (Bot) 2 0.791713D+01 0.898568 2.069029 Vib (Bot) 3 0.484499D+01 0.685293 1.577945 Vib (Bot) 4 0.387791D+01 0.588597 1.355295 Vib (Bot) 5 0.326048D+01 0.513282 1.181875 Vib (Bot) 6 0.225078D+01 0.352333 0.811276 Vib (Bot) 7 0.197236D+01 0.294985 0.679229 Vib (Bot) 8 0.150094D+01 0.176363 0.406092 Vib (Bot) 9 0.128876D+01 0.110172 0.253681 Vib (Bot) 10 0.112744D+01 0.052092 0.119946 Vib (Bot) 11 0.958663D+00 -0.018334 -0.042215 Vib (Bot) 12 0.878351D+00 -0.056332 -0.129709 Vib (Bot) 13 0.848345D+00 -0.071428 -0.164468 Vib (Bot) 14 0.722723D+00 -0.141028 -0.324729 Vib (Bot) 15 0.631061D+00 -0.199929 -0.460353 Vib (Bot) 16 0.568618D+00 -0.245179 -0.564546 Vib (Bot) 17 0.541560D+00 -0.266353 -0.613301 Vib (Bot) 18 0.534590D+00 -0.271979 -0.626255 Vib (Bot) 19 0.498031D+00 -0.302743 -0.697092 Vib (Bot) 20 0.458477D+00 -0.338683 -0.779846 Vib (Bot) 21 0.421724D+00 -0.374972 -0.863404 Vib (Bot) 22 0.415053D+00 -0.381897 -0.879350 Vib (Bot) 23 0.363301D+00 -0.439733 -1.012523 Vib (Bot) 24 0.328901D+00 -0.482935 -1.111999 Vib (Bot) 25 0.326126D+00 -0.486615 -1.120472 Vib (Bot) 26 0.284069D+00 -0.546577 -1.258540 Vib (Bot) 27 0.270711D+00 -0.567494 -1.306704 Vib (V=0) 0.199408D+08 7.299742 16.808278 Vib (V=0) 1 0.991373D+01 0.996237 2.293921 Vib (V=0) 2 0.843291D+01 0.925977 2.132141 Vib (V=0) 3 0.537072D+01 0.730033 1.680962 Vib (V=0) 4 0.441001D+01 0.644439 1.483876 Vib (V=0) 5 0.379860D+01 0.579623 1.334632 Vib (V=0) 6 0.280565D+01 0.448033 1.031634 Vib (V=0) 7 0.253474D+01 0.403934 0.930093 Vib (V=0) 8 0.208203D+01 0.318487 0.733344 Vib (V=0) 9 0.188235D+01 0.274701 0.632523 Vib (V=0) 10 0.173333D+01 0.238882 0.550046 Vib (V=0) 11 0.158122D+01 0.198992 0.458196 Vib (V=0) 12 0.151069D+01 0.179176 0.412568 Vib (V=0) 13 0.148473D+01 0.171647 0.395231 Vib (V=0) 14 0.137882D+01 0.139508 0.321230 Vib (V=0) 15 0.130513D+01 0.115654 0.266304 Vib (V=0) 16 0.125718D+01 0.099399 0.228874 Vib (V=0) 17 0.123708D+01 0.092398 0.212754 Vib (V=0) 18 0.123197D+01 0.090602 0.208618 Vib (V=0) 19 0.120572D+01 0.081245 0.187074 Vib (V=0) 20 0.117838D+01 0.071286 0.164142 Vib (V=0) 21 0.115410D+01 0.062245 0.143324 Vib (V=0) 22 0.114982D+01 0.060631 0.139607 Vib (V=0) 23 0.111805D+01 0.048462 0.111588 Vib (V=0) 24 0.109848D+01 0.040791 0.093926 Vib (V=0) 25 0.109696D+01 0.040190 0.092540 Vib (V=0) 26 0.107506D+01 0.031433 0.072377 Vib (V=0) 27 0.106858D+01 0.028807 0.066332 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.142641D+09 8.154244 18.775841 Rotational 0.533841D+07 6.727412 15.490439 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001562 -0.000001577 -0.000005132 2 8 -0.000002975 0.000004098 0.000004764 3 6 0.000006088 -0.000001280 -0.000011860 4 6 0.000000062 0.000001675 0.000013276 5 6 -0.000002328 0.000002741 -0.000002369 6 6 -0.000002363 0.000000781 -0.000001500 7 6 0.000001041 0.000000436 0.000000492 8 6 0.000001655 -0.000001057 -0.000001635 9 6 0.000003263 -0.000002553 -0.000002794 10 1 0.000000151 -0.000001008 0.000000173 11 1 0.000000495 -0.000002085 0.000000810 12 7 0.000000338 -0.000002189 -0.000001825 13 1 0.000000687 -0.000000726 -0.000000179 14 1 0.000000347 0.000000618 -0.000000258 15 1 0.000000354 0.000001374 0.000000197 16 1 0.000000295 0.000001746 -0.000000198 17 8 -0.000003313 0.000000669 0.000004208 18 6 -0.000002028 -0.000000968 -0.000003894 19 7 0.000000442 0.000000843 0.000004019 20 6 -0.000001377 -0.000000582 0.000001162 21 6 -0.000001190 0.000001369 -0.000000453 22 1 -0.000000112 0.000001260 -0.000000561 23 1 -0.000001149 0.000001597 0.000000005 24 1 -0.000000485 0.000001653 0.000000521 25 1 -0.000001098 -0.000000061 0.000000899 26 1 -0.000001502 0.000000157 0.000000224 27 6 -0.000000269 -0.000000829 -0.000000428 28 6 0.000001336 -0.000000729 0.000000436 29 1 0.000000925 -0.000001407 -0.000000366 30 1 -0.000000239 -0.000000728 0.000000275 31 1 0.000000714 -0.000000278 -0.000000282 32 1 0.000001057 -0.000001704 0.000000185 33 1 -0.000000165 -0.000001908 0.000000487 34 1 0.000000183 -0.000001653 -0.000000233 35 1 -0.000000628 -0.000000951 0.000001280 36 1 -0.000000941 0.000001579 0.000000415 37 1 0.000001170 0.000001677 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013276 RMS 0.000002393 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005697 RMS 0.000001091 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 --- 0.00116 0.00200 0.00253 0.00313 0.00356 Eigenvalues --- 0.00512 0.00562 0.00640 0.00757 0.01377 Eigenvalues --- 0.01527 0.01634 0.01696 0.01732 0.01984 Eigenvalues --- 0.02017 0.02228 0.02323 0.02742 0.02787 Eigenvalues --- 0.02867 0.04534 0.04578 0.04600 0.04636 Eigenvalues --- 0.04704 0.04758 0.04803 0.04840 0.05038 Eigenvalues --- 0.05183 0.05379 0.06475 0.06757 0.08409 Eigenvalues --- 0.08704 0.08991 0.09740 0.11343 0.11598 Eigenvalues --- 0.11777 0.11956 0.12108 0.12636 0.12729 Eigenvalues --- 0.12761 0.12795 0.13450 0.13826 0.14134 Eigenvalues --- 0.14655 0.14733 0.16396 0.16599 0.17716 Eigenvalues --- 0.18436 0.19266 0.19740 0.20019 0.20154 Eigenvalues --- 0.21170 0.21672 0.22853 0.23088 0.23612 Eigenvalues --- 0.24806 0.25122 0.27636 0.28773 0.29064 Eigenvalues --- 0.29289 0.30136 0.30685 0.32057 0.32300 Eigenvalues --- 0.32711 0.33139 0.33593 0.33663 0.33731 Eigenvalues --- 0.33828 0.33982 0.34023 0.34115 0.34728 Eigenvalues --- 0.34849 0.35314 0.35612 0.35645 0.35881 Eigenvalues --- 0.36255 0.36795 0.37147 0.37486 0.38618 Eigenvalues --- 0.40894 0.42550 0.44931 0.45679 0.46138 Eigenvalues --- 0.46677 0.46886 0.48298 0.52076 0.85171 Angle between quadratic step and forces= 72.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011540 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72101 0.00000 0.00000 0.00002 0.00002 2.72102 R2 2.88335 0.00000 0.00000 0.00000 0.00000 2.88335 R3 2.06790 0.00000 0.00000 0.00000 0.00000 2.06791 R4 2.06809 0.00000 0.00000 -0.00001 -0.00001 2.06809 R5 2.56671 0.00000 0.00000 0.00000 0.00000 2.56672 R6 2.79776 0.00001 0.00000 0.00002 0.00002 2.79779 R7 2.30112 -0.00001 0.00000 -0.00001 -0.00001 2.30112 R8 2.65221 0.00000 0.00000 -0.00001 -0.00001 2.65220 R9 2.65234 0.00000 0.00000 -0.00001 -0.00001 2.65233 R10 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R11 2.05086 0.00000 0.00000 0.00000 0.00000 2.05086 R12 2.66249 0.00000 0.00000 0.00000 0.00000 2.66249 R13 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 R14 2.66158 0.00000 0.00000 0.00000 0.00000 2.66158 R15 2.62363 0.00000 0.00000 -0.00001 -0.00001 2.62362 R16 2.62227 0.00000 0.00000 0.00000 0.00000 2.62227 R17 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R18 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R19 1.91161 0.00000 0.00000 0.00000 0.00000 1.91161 R20 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 R21 2.75934 0.00000 0.00000 -0.00002 -0.00002 2.75932 R22 2.06993 0.00000 0.00000 0.00000 0.00000 2.06993 R23 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 R24 2.78826 0.00000 0.00000 0.00000 0.00000 2.78826 R25 2.76874 0.00000 0.00000 0.00000 0.00000 2.76874 R26 2.89393 0.00000 0.00000 0.00000 0.00000 2.89394 R27 2.07938 0.00000 0.00000 0.00000 0.00000 2.07938 R28 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 R29 2.06883 0.00000 0.00000 0.00000 0.00000 2.06883 R30 2.07364 0.00000 0.00000 0.00000 0.00000 2.07364 R31 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R32 2.89008 0.00000 0.00000 0.00000 0.00000 2.89008 R33 2.07129 0.00000 0.00000 0.00000 0.00000 2.07129 R34 2.09553 0.00000 0.00000 0.00000 0.00000 2.09553 R35 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 R36 2.06994 0.00000 0.00000 0.00000 0.00000 2.06994 R37 2.06941 0.00000 0.00000 0.00000 0.00000 2.06941 A1 1.86229 0.00000 0.00000 -0.00001 -0.00001 1.86228 A2 1.90420 0.00000 0.00000 -0.00001 -0.00001 1.90419 A3 1.91850 0.00000 0.00000 0.00000 0.00000 1.91850 A4 1.96534 0.00000 0.00000 -0.00001 -0.00001 1.96533 A5 1.93282 0.00000 0.00000 0.00002 0.00002 1.93284 A6 1.88065 0.00000 0.00000 0.00000 0.00000 1.88065 A7 2.02173 0.00000 0.00000 -0.00002 -0.00002 2.02171 A8 1.96377 0.00000 0.00000 -0.00001 -0.00001 1.96376 A9 2.14129 0.00000 0.00000 0.00001 0.00001 2.14130 A10 2.17812 0.00000 0.00000 0.00000 0.00000 2.17812 A11 2.06533 0.00000 0.00000 -0.00001 -0.00001 2.06532 A12 2.14685 0.00000 0.00000 -0.00001 -0.00001 2.14684 A13 2.07101 0.00000 0.00000 0.00001 0.00001 2.07102 A14 2.11097 0.00000 0.00000 -0.00001 -0.00001 2.11096 A15 2.06755 0.00000 0.00000 0.00000 0.00000 2.06756 A16 2.10466 0.00000 0.00000 0.00000 0.00000 2.10466 A17 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A18 2.09619 0.00000 0.00000 0.00000 0.00000 2.09619 A19 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A20 2.07046 0.00000 0.00000 0.00000 0.00000 2.07046 A21 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A22 2.10606 0.00000 0.00000 0.00000 0.00000 2.10606 A23 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A24 2.08425 0.00000 0.00000 -0.00001 -0.00001 2.08424 A25 2.09436 0.00000 0.00000 0.00001 0.00001 2.09437 A26 2.10733 0.00000 0.00000 -0.00001 -0.00001 2.10732 A27 2.08481 0.00000 0.00000 0.00000 0.00000 2.08482 A28 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A29 2.02690 0.00000 0.00000 0.00001 0.00001 2.02691 A30 2.02616 0.00000 0.00000 0.00002 0.00002 2.02618 A31 1.96504 0.00000 0.00000 0.00001 0.00001 1.96506 A32 1.94132 0.00000 0.00000 0.00000 0.00000 1.94132 A33 1.88294 0.00000 0.00000 0.00000 0.00000 1.88293 A34 1.90361 0.00000 0.00000 -0.00001 -0.00001 1.90361 A35 1.89578 0.00000 0.00000 0.00000 0.00000 1.89578 A36 1.97292 0.00000 0.00000 0.00001 0.00001 1.97294 A37 1.86358 0.00000 0.00000 0.00000 0.00000 1.86358 A38 1.97781 0.00000 0.00000 0.00001 0.00001 1.97782 A39 1.97172 0.00000 0.00000 0.00000 0.00000 1.97172 A40 1.98009 0.00000 0.00000 0.00000 0.00000 1.98009 A41 1.97735 0.00000 0.00000 0.00000 0.00000 1.97735 A42 1.91453 0.00000 0.00000 0.00000 0.00000 1.91453 A43 1.90871 0.00000 0.00000 0.00000 0.00000 1.90871 A44 1.91196 0.00000 0.00000 0.00000 0.00000 1.91196 A45 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A46 1.84117 0.00000 0.00000 0.00000 0.00000 1.84116 A47 1.93926 0.00000 0.00000 0.00000 0.00000 1.93926 A48 1.93136 0.00000 0.00000 0.00001 0.00001 1.93137 A49 1.93536 0.00000 0.00000 -0.00001 -0.00001 1.93535 A50 1.88946 0.00000 0.00000 0.00000 0.00000 1.88945 A51 1.87787 0.00000 0.00000 0.00000 0.00000 1.87787 A52 1.88860 0.00000 0.00000 0.00000 0.00000 1.88860 A53 1.97330 0.00000 0.00000 -0.00001 -0.00001 1.97329 A54 1.87594 0.00000 0.00000 0.00000 0.00000 1.87594 A55 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A56 1.89336 0.00000 0.00000 0.00000 0.00000 1.89337 A57 1.90779 0.00000 0.00000 0.00001 0.00001 1.90780 A58 1.85832 0.00000 0.00000 0.00000 0.00000 1.85832 A59 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A60 1.95563 0.00000 0.00000 0.00000 0.00000 1.95563 A61 1.92742 0.00000 0.00000 0.00000 0.00000 1.92742 A62 1.87511 0.00000 0.00000 0.00000 0.00000 1.87511 A63 1.89605 0.00000 0.00000 0.00000 0.00000 1.89605 A64 1.88636 0.00000 0.00000 0.00000 0.00000 1.88636 D1 -3.06966 0.00000 0.00000 -0.00039 -0.00039 -3.07006 D2 -0.94190 0.00000 0.00000 -0.00041 -0.00041 -0.94232 D3 1.11677 0.00000 0.00000 -0.00041 -0.00041 1.11635 D4 -3.12032 0.00000 0.00000 -0.00003 -0.00003 -3.12035 D5 -1.04284 0.00000 0.00000 -0.00003 -0.00003 -1.04287 D6 0.97514 0.00000 0.00000 -0.00004 -0.00004 0.97510 D7 1.07419 0.00000 0.00000 0.00000 0.00000 1.07419 D8 -3.13151 0.00000 0.00000 -0.00001 -0.00001 -3.13152 D9 -1.11353 0.00000 0.00000 -0.00001 -0.00001 -1.11355 D10 -1.03280 0.00000 0.00000 -0.00002 -0.00002 -1.03282 D11 1.04468 0.00000 0.00000 -0.00002 -0.00002 1.04466 D12 3.06266 0.00000 0.00000 -0.00003 -0.00003 3.06263 D13 -3.13873 0.00000 0.00000 0.00007 0.00007 -3.13865 D14 0.00257 0.00000 0.00000 0.00009 0.00009 0.00266 D15 3.13629 0.00000 0.00000 0.00033 0.00033 3.13662 D16 -0.00362 0.00000 0.00000 0.00036 0.00036 -0.00327 D17 -0.00500 0.00000 0.00000 0.00032 0.00032 -0.00468 D18 3.13827 0.00000 0.00000 0.00034 0.00034 3.13861 D19 -3.13862 0.00000 0.00000 0.00001 0.00001 -3.13861 D20 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D21 0.00137 0.00000 0.00000 -0.00002 -0.00002 0.00135 D22 3.13973 0.00000 0.00000 -0.00002 -0.00002 3.13971 D23 3.13849 0.00000 0.00000 -0.00002 -0.00002 3.13847 D24 -0.00035 0.00000 0.00000 -0.00002 -0.00002 -0.00037 D25 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00141 D26 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14025 D27 -0.00079 0.00000 0.00000 0.00002 0.00002 -0.00078 D28 -3.13813 0.00000 0.00000 0.00001 0.00001 -3.13812 D29 -3.13908 0.00000 0.00000 0.00002 0.00002 -3.13906 D30 0.00676 0.00000 0.00000 0.00002 0.00002 0.00678 D31 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D32 -3.09676 0.00000 0.00000 0.00000 0.00000 -3.09676 D33 3.13760 0.00000 0.00000 0.00001 0.00001 3.13761 D34 0.04061 0.00000 0.00000 0.00000 0.00000 0.04061 D35 -0.00028 0.00000 0.00000 -0.00002 -0.00002 -0.00030 D36 -3.13695 0.00000 0.00000 -0.00002 -0.00002 -3.13698 D37 3.09670 0.00000 0.00000 -0.00001 -0.00001 3.09669 D38 -0.03998 0.00000 0.00000 -0.00002 -0.00002 -0.03999 D39 -2.77620 0.00000 0.00000 -0.00003 -0.00003 -2.77624 D40 -0.40644 0.00000 0.00000 0.00003 0.00003 -0.40641 D41 0.41091 0.00000 0.00000 -0.00004 -0.00004 0.41087 D42 2.78067 0.00000 0.00000 0.00002 0.00002 2.78069 D43 0.00089 0.00000 0.00000 0.00002 0.00002 0.00090 D44 3.13972 0.00000 0.00000 0.00001 0.00001 3.13973 D45 3.13754 0.00000 0.00000 0.00002 0.00002 3.13756 D46 -0.00682 0.00000 0.00000 0.00002 0.00002 -0.00680 D47 -1.27251 0.00000 0.00000 0.00009 0.00009 -1.27243 D48 2.72779 0.00000 0.00000 0.00007 0.00007 2.72786 D49 2.94089 0.00000 0.00000 0.00009 0.00009 2.94098 D50 0.65800 0.00000 0.00000 0.00007 0.00007 0.65808 D51 0.87597 0.00000 0.00000 0.00009 0.00009 0.87606 D52 -1.40691 0.00000 0.00000 0.00007 0.00007 -1.40684 D53 2.05536 0.00000 0.00000 -0.00003 -0.00003 2.05533 D54 -2.08538 0.00000 0.00000 -0.00003 -0.00003 -2.08541 D55 -0.07400 0.00000 0.00000 -0.00003 -0.00003 -0.07403 D56 -1.94911 0.00000 0.00000 -0.00001 -0.00001 -1.94913 D57 0.19333 0.00000 0.00000 -0.00001 -0.00001 0.19332 D58 2.20471 0.00000 0.00000 -0.00001 -0.00001 2.20469 D59 -2.83954 0.00000 0.00000 0.00003 0.00003 -2.83951 D60 -0.75054 0.00000 0.00000 0.00003 0.00003 -0.75051 D61 1.28231 0.00000 0.00000 0.00003 0.00003 1.28234 D62 1.16190 0.00000 0.00000 0.00001 0.00001 1.16191 D63 -3.03228 0.00000 0.00000 0.00001 0.00001 -3.03227 D64 -0.99942 0.00000 0.00000 0.00001 0.00001 -0.99942 D65 1.04700 0.00000 0.00000 0.00002 0.00002 1.04702 D66 -3.13660 0.00000 0.00000 0.00002 0.00002 -3.13658 D67 -1.04065 0.00000 0.00000 0.00002 0.00002 -1.04063 D68 -1.09687 0.00000 0.00000 0.00002 0.00002 -1.09685 D69 1.00272 0.00000 0.00000 0.00002 0.00002 1.00274 D70 3.09866 0.00000 0.00000 0.00002 0.00002 3.09868 D71 -3.10483 0.00000 0.00000 0.00002 0.00002 -3.10481 D72 -1.00524 0.00000 0.00000 0.00002 0.00002 -1.00522 D73 1.09070 0.00000 0.00000 0.00002 0.00002 1.09073 D74 3.08262 0.00000 0.00000 0.00003 0.00003 3.08265 D75 -1.11496 0.00000 0.00000 0.00002 0.00002 -1.11493 D76 0.98896 0.00000 0.00000 0.00002 0.00002 0.98898 D77 1.00365 0.00000 0.00000 0.00003 0.00003 1.00368 D78 3.08925 0.00000 0.00000 0.00003 0.00003 3.08928 D79 -1.09002 0.00000 0.00000 0.00003 0.00003 -1.08999 D80 -1.01600 0.00000 0.00000 0.00003 0.00003 -1.01597 D81 1.06961 0.00000 0.00000 0.00002 0.00002 1.06964 D82 -3.10966 0.00000 0.00000 0.00002 0.00002 -3.10963 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000652 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-2.215212D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4399 -DE/DX = 0.0 ! ! R2 R(1,18) 1.5258 -DE/DX = 0.0 ! ! R3 R(1,36) 1.0943 -DE/DX = 0.0 ! ! R4 R(1,37) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3582 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4805 -DE/DX = 0.0 ! ! R7 R(3,17) 1.2177 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4035 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4036 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3861 -DE/DX = 0.0 ! ! R11 R(5,16) 1.0853 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4089 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0877 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4084 -DE/DX = 0.0 ! ! R15 R(7,12) 1.3884 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3876 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0877 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0844 -DE/DX = 0.0 ! ! R19 R(12,13) 1.0116 -DE/DX = 0.0 ! ! R20 R(12,14) 1.0116 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4602 -DE/DX = 0.0 ! ! R22 R(18,34) 1.0954 -DE/DX = 0.0 ! ! R23 R(18,35) 1.1071 -DE/DX = 0.0 ! ! R24 R(19,20) 1.4755 -DE/DX = 0.0 ! ! R25 R(19,27) 1.4652 -DE/DX = 0.0 ! ! R26 R(20,21) 1.5314 -DE/DX = 0.0 ! ! R27 R(20,25) 1.1004 -DE/DX = 0.0 ! ! R28 R(20,26) 1.0991 -DE/DX = 0.0 ! ! R29 R(21,22) 1.0948 -DE/DX = 0.0 ! ! R30 R(21,23) 1.0973 -DE/DX = 0.0 ! ! R31 R(21,24) 1.0952 -DE/DX = 0.0 ! ! R32 R(27,28) 1.5294 -DE/DX = 0.0 ! ! R33 R(27,32) 1.0961 -DE/DX = 0.0 ! ! R34 R(27,33) 1.1089 -DE/DX = 0.0 ! ! R35 R(28,29) 1.0962 -DE/DX = 0.0 ! ! R36 R(28,30) 1.0954 -DE/DX = 0.0 ! ! R37 R(28,31) 1.0951 -DE/DX = 0.0 ! ! A1 A(2,1,18) 106.7012 -DE/DX = 0.0 ! ! A2 A(2,1,36) 109.1028 -DE/DX = 0.0 ! ! A3 A(2,1,37) 109.9219 -DE/DX = 0.0 ! ! A4 A(18,1,36) 112.6054 -DE/DX = 0.0 ! ! A5 A(18,1,37) 110.7424 -DE/DX = 0.0 ! ! A6 A(36,1,37) 107.7532 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8367 -DE/DX = 0.0 ! ! A8 A(2,3,4) 112.5156 -DE/DX = 0.0 ! ! A9 A(2,3,17) 122.6871 -DE/DX = 0.0 ! ! A10 A(4,3,17) 124.7973 -DE/DX = 0.0 ! ! A11 A(3,4,5) 118.3345 -DE/DX = 0.0 ! ! A12 A(3,4,9) 123.0053 -DE/DX = 0.0 ! ! A13 A(5,4,9) 118.6601 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.9495 -DE/DX = 0.0 ! ! A15 A(4,5,16) 118.4622 -DE/DX = 0.0 ! ! A16 A(6,5,16) 120.5881 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.4381 -DE/DX = 0.0 ! ! A18 A(5,6,15) 120.1026 -DE/DX = 0.0 ! ! A19 A(7,6,15) 119.4589 -DE/DX = 0.0 ! ! A20 A(6,7,8) 118.6284 -DE/DX = 0.0 ! ! A21 A(6,7,12) 120.6533 -DE/DX = 0.0 ! ! A22 A(8,7,12) 120.6682 -DE/DX = 0.0 ! ! A23 A(7,8,9) 120.5827 -DE/DX = 0.0 ! ! A24 A(7,8,11) 119.4187 -DE/DX = 0.0 ! ! A25 A(9,8,11) 119.998 -DE/DX = 0.0 ! ! A26 A(4,9,8) 120.7411 -DE/DX = 0.0 ! ! A27 A(4,9,10) 119.4509 -DE/DX = 0.0 ! ! A28 A(8,9,10) 119.8078 -DE/DX = 0.0 ! ! A29 A(7,12,13) 116.1326 -DE/DX = 0.0 ! ! A30 A(7,12,14) 116.0907 -DE/DX = 0.0 ! ! A31 A(13,12,14) 112.5885 -DE/DX = 0.0 ! ! A32 A(1,18,19) 111.2293 -DE/DX = 0.0 ! ! A33 A(1,18,34) 107.8843 -DE/DX = 0.0 ! ! A34 A(1,18,35) 109.0689 -DE/DX = 0.0 ! ! A35 A(19,18,34) 108.6203 -DE/DX = 0.0 ! ! A36 A(19,18,35) 113.0403 -DE/DX = 0.0 ! ! A37 A(34,18,35) 106.7752 -DE/DX = 0.0 ! ! A38 A(18,19,20) 113.32 -DE/DX = 0.0 ! ! A39 A(18,19,27) 112.9712 -DE/DX = 0.0 ! ! A40 A(20,19,27) 113.4507 -DE/DX = 0.0 ! ! A41 A(19,20,21) 113.294 -DE/DX = 0.0 ! ! A42 A(19,20,25) 109.6946 -DE/DX = 0.0 ! ! A43 A(19,20,26) 109.3611 -DE/DX = 0.0 ! ! A44 A(21,20,25) 109.547 -DE/DX = 0.0 ! ! A45 A(21,20,26) 109.1563 -DE/DX = 0.0 ! ! A46 A(25,20,26) 105.491 -DE/DX = 0.0 ! ! A47 A(20,21,22) 111.1114 -DE/DX = 0.0 ! ! A48 A(20,21,23) 110.659 -DE/DX = 0.0 ! ! A49 A(20,21,24) 110.8877 -DE/DX = 0.0 ! ! A50 A(22,21,23) 108.2578 -DE/DX = 0.0 ! ! A51 A(22,21,24) 107.594 -DE/DX = 0.0 ! ! A52 A(23,21,24) 108.2091 -DE/DX = 0.0 ! ! A53 A(19,27,28) 113.0616 -DE/DX = 0.0 ! ! A54 A(19,27,32) 107.4837 -DE/DX = 0.0 ! ! A55 A(19,27,33) 111.7524 -DE/DX = 0.0 ! ! A56 A(28,27,32) 108.4817 -DE/DX = 0.0 ! ! A57 A(28,27,33) 109.3085 -DE/DX = 0.0 ! ! A58 A(32,27,33) 106.4739 -DE/DX = 0.0 ! ! A59 A(27,28,29) 110.0902 -DE/DX = 0.0 ! ! A60 A(27,28,30) 112.0496 -DE/DX = 0.0 ! ! A61 A(27,28,31) 110.4333 -DE/DX = 0.0 ! ! A62 A(29,28,30) 107.4358 -DE/DX = 0.0 ! ! A63 A(29,28,31) 108.6357 -DE/DX = 0.0 ! ! A64 A(30,28,31) 108.0804 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -175.8788 -DE/DX = 0.0 ! ! D2 D(36,1,2,3) -53.9671 -DE/DX = 0.0 ! ! D3 D(37,1,2,3) 63.986 -DE/DX = 0.0 ! ! D4 D(2,1,18,19) -178.7812 -DE/DX = 0.0 ! ! D5 D(2,1,18,34) -59.7501 -DE/DX = 0.0 ! ! D6 D(2,1,18,35) 55.8715 -DE/DX = 0.0 ! ! D7 D(36,1,18,19) 61.5465 -DE/DX = 0.0 ! ! D8 D(36,1,18,34) -179.4223 -DE/DX = 0.0 ! ! D9 D(36,1,18,35) -63.8007 -DE/DX = 0.0 ! ! D10 D(37,1,18,19) -59.1753 -DE/DX = 0.0 ! ! D11 D(37,1,18,34) 59.8558 -DE/DX = 0.0 ! ! D12 D(37,1,18,35) 175.4774 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -179.8358 -DE/DX = 0.0 ! ! D14 D(1,2,3,17) 0.1473 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 179.696 -DE/DX = 0.0 ! ! D16 D(2,3,4,9) -0.2077 -DE/DX = 0.0 ! ! D17 D(17,3,4,5) -0.2867 -DE/DX = 0.0 ! ! D18 D(17,3,4,9) 179.8096 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -179.8295 -DE/DX = 0.0 ! ! D20 D(3,4,5,16) -0.0146 -DE/DX = 0.0 ! ! D21 D(9,4,5,6) 0.0785 -DE/DX = 0.0 ! ! D22 D(9,4,5,16) 179.8934 -DE/DX = 0.0 ! ! D23 D(3,4,9,8) 179.8223 -DE/DX = 0.0 ! ! D24 D(3,4,9,10) -0.0201 -DE/DX = 0.0 ! ! D25 D(5,4,9,8) -0.0811 -DE/DX = 0.0 ! ! D26 D(5,4,9,10) -179.9235 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -0.0453 -DE/DX = 0.0 ! ! D28 D(4,5,6,15) -179.8019 -DE/DX = 0.0 ! ! D29 D(16,5,6,7) -179.8563 -DE/DX = 0.0 ! ! D30 D(16,5,6,15) 0.3871 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 0.0131 -DE/DX = 0.0 ! ! D32 D(5,6,7,12) -177.4312 -DE/DX = 0.0 ! ! D33 D(15,6,7,8) 179.7712 -DE/DX = 0.0 ! ! D34 D(15,6,7,12) 2.327 -DE/DX = 0.0 ! ! D35 D(6,7,8,9) -0.0159 -DE/DX = 0.0 ! ! D36 D(6,7,8,11) -179.7343 -DE/DX = 0.0 ! ! D37 D(12,7,8,9) 177.4279 -DE/DX = 0.0 ! ! D38 D(12,7,8,11) -2.2904 -DE/DX = 0.0 ! ! D39 D(6,7,12,13) -159.0648 -DE/DX = 0.0 ! ! D40 D(6,7,12,14) -23.2875 -DE/DX = 0.0 ! ! D41 D(8,7,12,13) 23.5433 -DE/DX = 0.0 ! ! D42 D(8,7,12,14) 159.3207 -DE/DX = 0.0 ! ! D43 D(7,8,9,4) 0.0509 -DE/DX = 0.0 ! ! D44 D(7,8,9,10) 179.8927 -DE/DX = 0.0 ! ! D45 D(11,8,9,4) 179.7676 -DE/DX = 0.0 ! ! D46 D(11,8,9,10) -0.3906 -DE/DX = 0.0 ! ! D47 D(1,18,19,20) -72.9097 -DE/DX = 0.0 ! ! D48 D(1,18,19,27) 156.2907 -DE/DX = 0.0 ! ! D49 D(34,18,19,20) 168.5004 -DE/DX = 0.0 ! ! D50 D(34,18,19,27) 37.7009 -DE/DX = 0.0 ! ! D51 D(35,18,19,20) 50.1893 -DE/DX = 0.0 ! ! D52 D(35,18,19,27) -80.6103 -DE/DX = 0.0 ! ! D53 D(18,19,20,21) 117.7637 -DE/DX = 0.0 ! ! D54 D(18,19,20,25) -119.4834 -DE/DX = 0.0 ! ! D55 D(18,19,20,26) -4.2399 -DE/DX = 0.0 ! ! D56 D(27,19,20,21) -111.676 -DE/DX = 0.0 ! ! D57 D(27,19,20,25) 11.0769 -DE/DX = 0.0 ! ! D58 D(27,19,20,26) 126.3204 -DE/DX = 0.0 ! ! D59 D(18,19,27,28) -162.6939 -DE/DX = 0.0 ! ! D60 D(18,19,27,32) -43.0027 -DE/DX = 0.0 ! ! D61 D(18,19,27,33) 73.4712 -DE/DX = 0.0 ! ! D62 D(20,19,27,28) 66.5721 -DE/DX = 0.0 ! ! D63 D(20,19,27,32) -173.7367 -DE/DX = 0.0 ! ! D64 D(20,19,27,33) -57.2628 -DE/DX = 0.0 ! ! D65 D(19,20,21,22) 59.9886 -DE/DX = 0.0 ! ! D66 D(19,20,21,23) -179.7138 -DE/DX = 0.0 ! ! D67 D(19,20,21,24) -59.6251 -DE/DX = 0.0 ! ! D68 D(25,20,21,22) -62.846 -DE/DX = 0.0 ! ! D69 D(25,20,21,23) 57.4516 -DE/DX = 0.0 ! ! D70 D(25,20,21,24) 177.5403 -DE/DX = 0.0 ! ! D71 D(26,20,21,22) -177.8935 -DE/DX = 0.0 ! ! D72 D(26,20,21,23) -57.596 -DE/DX = 0.0 ! ! D73 D(26,20,21,24) 62.4928 -DE/DX = 0.0 ! ! D74 D(19,27,28,29) 176.6212 -DE/DX = 0.0 ! ! D75 D(19,27,28,30) -63.8824 -DE/DX = 0.0 ! ! D76 D(19,27,28,31) 56.6632 -DE/DX = 0.0 ! ! D77 D(32,27,28,29) 57.5047 -DE/DX = 0.0 ! ! D78 D(32,27,28,30) 177.0011 -DE/DX = 0.0 ! ! D79 D(32,27,28,31) -62.4533 -DE/DX = 0.0 ! ! D80 D(33,27,28,29) -58.2123 -DE/DX = 0.0 ! ! D81 D(33,27,28,30) 61.2842 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 379 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Mon May 20 06:32:05 2019.