Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402076/Gau-5720.inp" -scrdir="/scratch/webmo-13362/402076/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5721. 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 5-Aug-2019 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=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=4,6=6,7=112,11=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; ------ C9H13N ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 C 6 B8 5 A7 4 D6 0 H 9 B9 6 A8 5 D7 0 H 9 B10 6 A9 5 D8 0 H 9 B11 6 A10 5 D9 0 H 5 B12 6 A11 7 D10 0 C 4 B13 5 A12 6 D11 0 H 14 B14 4 A13 5 D12 0 H 14 B15 4 A14 5 D13 0 H 14 B16 4 A15 5 D14 0 N 3 B17 4 A16 5 D15 0 H 18 B18 3 A17 4 D16 0 H 18 B19 3 A18 4 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.50681 B2 1.4056 B3 1.4056 B4 1.39241 B5 1.39303 B6 1.39241 B7 1.08603 B8 1.509 B9 1.09513 B10 1.09224 B11 1.09224 B12 1.08603 B13 1.50681 B14 1.09043 B15 1.09672 B16 1.09502 B17 1.40441 B18 1.00924 B19 1.00924 B20 1.09502 B21 1.09672 B22 1.09043 A1 120.33158 A2 119.92849 A3 118.94871 A4 122.37465 A5 118.94871 A6 118.40798 A7 121.28007 A8 111.47153 A9 111.3931 A10 111.3931 A11 119.21736 A12 120.71957 A13 110.86274 A14 112.04312 A15 111.66498 A16 120.00239 A17 115.01912 A18 115.01912 A19 111.66498 A20 112.04312 A21 110.86274 D1 179.58989 D2 0.27399 D3 -0.22221 D4 -0.27399 D5 -179.7355 D6 -178.40613 D7 89.25732 D8 -151.19415 D9 -30.29121 D10 -179.79366 D11 179.64113 D12 -1.13196 D13 118.52123 D14 -121.29495 D15 177.30375 D16 156.97322 D17 25.99924 D18 -58.5665 D19 61.61733 D20 -178.72949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5068 estimate D2E/DX2 ! ! R2 R(1,21) 1.095 estimate D2E/DX2 ! ! R3 R(1,22) 1.0967 estimate D2E/DX2 ! ! R4 R(1,23) 1.0904 estimate D2E/DX2 ! ! R5 R(2,3) 1.4056 estimate D2E/DX2 ! ! R6 R(2,7) 1.3924 estimate D2E/DX2 ! ! R7 R(3,4) 1.4056 estimate D2E/DX2 ! ! R8 R(3,18) 1.4044 estimate D2E/DX2 ! ! R9 R(4,5) 1.3924 estimate D2E/DX2 ! ! R10 R(4,14) 1.5068 estimate D2E/DX2 ! ! R11 R(5,6) 1.393 estimate D2E/DX2 ! ! R12 R(5,13) 1.086 estimate D2E/DX2 ! ! R13 R(6,7) 1.393 estimate D2E/DX2 ! ! R14 R(6,9) 1.509 estimate D2E/DX2 ! ! R15 R(7,8) 1.086 estimate D2E/DX2 ! ! R16 R(9,10) 1.0951 estimate D2E/DX2 ! ! R17 R(9,11) 1.0922 estimate D2E/DX2 ! ! R18 R(9,12) 1.0922 estimate D2E/DX2 ! ! R19 R(14,15) 1.0904 estimate D2E/DX2 ! ! R20 R(14,16) 1.0967 estimate D2E/DX2 ! ! R21 R(14,17) 1.095 estimate D2E/DX2 ! ! R22 R(18,19) 1.0092 estimate D2E/DX2 ! ! R23 R(18,20) 1.0092 estimate D2E/DX2 ! ! A1 A(2,1,21) 111.665 estimate D2E/DX2 ! ! A2 A(2,1,22) 112.0431 estimate D2E/DX2 ! ! A3 A(2,1,23) 110.8627 estimate D2E/DX2 ! ! A4 A(21,1,22) 107.1305 estimate D2E/DX2 ! ! A5 A(21,1,23) 107.7506 estimate D2E/DX2 ! ! A6 A(22,1,23) 107.1491 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.3316 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.7196 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.9487 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.9285 estimate D2E/DX2 ! ! A11 A(2,3,18) 120.0024 estimate D2E/DX2 ! ! A12 A(4,3,18) 120.0024 estimate D2E/DX2 ! ! A13 A(3,4,5) 118.9487 estimate D2E/DX2 ! ! A14 A(3,4,14) 120.3316 estimate D2E/DX2 ! ! A15 A(5,4,14) 120.7196 estimate D2E/DX2 ! ! A16 A(4,5,6) 122.3746 estimate D2E/DX2 ! ! A17 A(4,5,13) 118.408 estimate D2E/DX2 ! ! A18 A(6,5,13) 119.2174 estimate D2E/DX2 ! ! A19 A(5,6,7) 117.424 estimate D2E/DX2 ! ! A20 A(5,6,9) 121.2801 estimate D2E/DX2 ! ! A21 A(7,6,9) 121.2801 estimate D2E/DX2 ! ! A22 A(2,7,6) 122.3746 estimate D2E/DX2 ! ! A23 A(2,7,8) 118.408 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.2174 estimate D2E/DX2 ! ! A25 A(6,9,10) 111.4715 estimate D2E/DX2 ! ! A26 A(6,9,11) 111.3931 estimate D2E/DX2 ! ! A27 A(6,9,12) 111.3931 estimate D2E/DX2 ! ! A28 A(10,9,11) 107.0854 estimate D2E/DX2 ! ! A29 A(10,9,12) 107.0854 estimate D2E/DX2 ! ! A30 A(11,9,12) 108.1917 estimate D2E/DX2 ! ! A31 A(4,14,15) 110.8627 estimate D2E/DX2 ! ! A32 A(4,14,16) 112.0431 estimate D2E/DX2 ! ! A33 A(4,14,17) 111.665 estimate D2E/DX2 ! ! A34 A(15,14,16) 107.1491 estimate D2E/DX2 ! ! A35 A(15,14,17) 107.7506 estimate D2E/DX2 ! ! A36 A(16,14,17) 107.1305 estimate D2E/DX2 ! ! A37 A(3,18,19) 115.0191 estimate D2E/DX2 ! ! A38 A(3,18,20) 115.0191 estimate D2E/DX2 ! ! A39 A(19,18,20) 111.0739 estimate D2E/DX2 ! ! D1 D(21,1,2,3) -58.5665 estimate D2E/DX2 ! ! D2 D(21,1,2,7) 121.2949 estimate D2E/DX2 ! ! D3 D(22,1,2,3) 61.6173 estimate D2E/DX2 ! ! D4 D(22,1,2,7) -118.5212 estimate D2E/DX2 ! ! D5 D(23,1,2,3) -178.7295 estimate D2E/DX2 ! ! D6 D(23,1,2,7) 1.132 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 179.5899 estimate D2E/DX2 ! ! D8 D(1,2,3,18) 2.5601 estimate D2E/DX2 ! ! D9 D(7,2,3,4) -0.274 estimate D2E/DX2 ! ! D10 D(7,2,3,18) -177.3037 estimate D2E/DX2 ! ! D11 D(1,2,7,6) -179.6411 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 0.4012 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.2222 estimate D2E/DX2 ! ! D14 D(3,2,7,8) -179.7355 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.274 estimate D2E/DX2 ! ! D16 D(2,3,4,14) -179.5899 estimate D2E/DX2 ! ! D17 D(18,3,4,5) 177.3037 estimate D2E/DX2 ! ! D18 D(18,3,4,14) -2.5601 estimate D2E/DX2 ! ! D19 D(2,3,18,19) -25.9992 estimate D2E/DX2 ! ! D20 D(2,3,18,20) -156.9732 estimate D2E/DX2 ! ! D21 D(4,3,18,19) 156.9732 estimate D2E/DX2 ! ! D22 D(4,3,18,20) 25.9992 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.2222 estimate D2E/DX2 ! ! D24 D(3,4,5,13) 179.7355 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 179.6411 estimate D2E/DX2 ! ! D26 D(14,4,5,13) -0.4012 estimate D2E/DX2 ! ! D27 D(3,4,14,15) 178.7295 estimate D2E/DX2 ! ! D28 D(3,4,14,16) -61.6173 estimate D2E/DX2 ! ! D29 D(3,4,14,17) 58.5665 estimate D2E/DX2 ! ! D30 D(5,4,14,15) -1.132 estimate D2E/DX2 ! ! D31 D(5,4,14,16) 118.5212 estimate D2E/DX2 ! ! D32 D(5,4,14,17) -121.2949 estimate D2E/DX2 ! ! D33 D(4,5,6,7) 0.1637 estimate D2E/DX2 ! ! D34 D(4,5,6,9) -178.4061 estimate D2E/DX2 ! ! D35 D(13,5,6,7) -179.7937 estimate D2E/DX2 ! ! D36 D(13,5,6,9) 1.6365 estimate D2E/DX2 ! ! D37 D(5,6,7,2) -0.1637 estimate D2E/DX2 ! ! D38 D(5,6,7,8) 179.7937 estimate D2E/DX2 ! ! D39 D(9,6,7,2) 178.4061 estimate D2E/DX2 ! ! D40 D(9,6,7,8) -1.6365 estimate D2E/DX2 ! ! D41 D(5,6,9,10) 89.2573 estimate D2E/DX2 ! ! D42 D(5,6,9,11) -151.1942 estimate D2E/DX2 ! ! D43 D(5,6,9,12) -30.2912 estimate D2E/DX2 ! ! D44 D(7,6,9,10) -89.2573 estimate D2E/DX2 ! ! D45 D(7,6,9,11) 30.2912 estimate D2E/DX2 ! ! D46 D(7,6,9,12) 151.1942 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 118 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.506813 3 6 0 1.213198 0.000000 2.216646 4 6 0 1.203325 0.008719 3.622184 5 6 0 -0.019810 0.011425 4.287567 6 6 0 -1.237247 0.010361 3.610533 7 6 0 -1.197019 0.002895 2.218106 8 1 0 -2.129170 -0.001540 1.660855 9 6 0 -2.548513 0.049223 4.356285 10 1 0 -2.875837 1.078328 4.538240 11 1 0 -3.342497 -0.445052 3.792134 12 1 0 -2.467616 -0.438713 5.330122 13 1 0 -0.017188 0.013764 5.373588 14 6 0 2.498496 0.018104 4.392202 15 1 0 2.311607 0.046724 5.466116 16 1 0 3.102410 -0.875378 4.192758 17 1 0 3.114124 0.887041 4.137201 18 7 0 2.432915 0.054326 1.522588 19 1 0 2.405609 -0.311300 0.582302 20 1 0 3.228472 -0.305338 2.028845 21 1 0 0.530723 0.868322 -0.404259 22 1 0 0.483227 -0.894356 -0.411605 23 1 0 -1.018687 0.022593 -0.388335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506813 0.000000 3 C 2.526928 1.405600 0.000000 4 C 3.816842 2.433693 1.405600 0.000000 5 C 4.287628 2.780848 2.410218 1.392408 0.000000 6 C 3.816653 2.440600 2.819168 2.440600 1.393029 7 C 2.520487 1.392408 2.410218 2.780848 2.380875 8 H 2.700334 2.134735 3.388263 3.866838 3.368855 9 C 5.047233 3.823196 4.327926 3.823196 2.529919 10 H 5.479859 4.315412 4.824188 4.315412 3.059086 11 H 5.074509 4.073457 4.840929 4.571574 3.390292 12 H 5.889974 4.571574 4.840929 4.073457 2.698388 13 H 5.373633 3.866838 3.388263 2.134735 1.086027 14 C 5.053142 3.816842 2.526928 1.506813 2.520487 15 H 5.934992 4.584952 3.430414 2.151701 2.612609 16 H 5.288710 4.195895 2.870615 2.171108 3.247101 17 H 5.253669 4.171756 2.844098 2.165143 3.257431 18 N 2.870592 2.433573 1.404414 2.433573 3.696324 19 H 2.494582 2.595878 2.046908 3.284628 4.440248 20 H 3.825242 3.284628 2.046908 2.595878 3.969068 21 H 1.095023 2.165143 2.844098 4.171756 4.801103 22 H 1.096723 2.171108 2.870615 4.195895 4.812037 23 H 1.090430 2.151701 3.430414 4.584952 4.781416 6 7 8 9 10 6 C 0.000000 7 C 1.393029 0.000000 8 H 2.144042 1.086027 0.000000 9 C 1.508998 2.529919 2.728327 0.000000 10 H 2.164756 3.059086 3.162748 1.095128 0.000000 11 H 2.161587 2.698388 2.492232 1.092239 1.759299 12 H 2.161587 3.390292 3.710686 1.092239 1.759299 13 H 2.144042 3.368855 4.271427 2.728327 3.162748 14 C 3.816653 4.287628 5.373633 5.047233 5.479859 15 H 4.004856 4.781416 5.848319 4.985228 5.369798 16 H 4.467230 4.812037 5.877376 5.728399 6.298870 17 H 4.469941 4.801103 5.866344 5.728472 6.006418 18 N 4.222741 3.696324 4.564521 5.731011 6.190766 19 H 4.748058 3.969068 4.671557 6.238289 6.743455 20 H 4.748058 4.440248 5.378851 6.238289 6.743455 21 H 4.469941 3.257431 3.477985 5.728472 6.006418 22 H 4.467230 3.247101 3.452076 5.728399 6.298870 23 H 4.004856 2.612609 2.330865 4.985228 5.369798 11 12 13 14 15 11 H 0.000000 12 H 1.769426 0.000000 13 H 3.710686 2.492232 0.000000 14 C 5.889974 5.074509 2.700334 0.000000 15 H 5.917174 4.805737 2.330865 1.090430 0.000000 16 H 6.471670 5.701707 3.452076 1.096723 1.759853 17 H 6.601629 5.859736 3.477985 1.095023 1.765271 18 N 6.225400 6.225400 4.564521 2.870592 3.945401 19 H 6.584955 6.804877 5.378851 3.825242 4.897822 20 H 6.804877 6.584955 4.671557 2.494582 3.574831 21 H 5.859736 6.601629 5.866344 5.253669 6.189335 22 H 5.701707 6.471670 5.877376 5.288710 6.227054 23 H 4.805737 5.917174 5.848319 5.934992 6.735431 16 17 18 19 20 16 H 0.000000 17 H 1.763333 0.000000 18 N 2.905578 2.827307 0.000000 19 H 3.720095 3.817764 1.009240 0.000000 20 H 2.241285 2.424873 1.009240 1.664220 0.000000 21 H 5.548570 5.224861 2.827307 2.424873 3.817764 22 H 5.297229 5.548570 2.905578 2.241285 3.720095 23 H 6.227054 6.189335 3.945401 3.574831 4.897822 21 22 23 21 H 0.000000 22 H 1.763333 0.000000 23 H 1.765271 1.759853 0.000000 Stoichiometry C9H13N Framework group CS[SG(C3HN),X(C6H12)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002813 1.128926 2.526571 2 6 0 -0.003378 0.383897 1.216846 3 6 0 -0.006323 1.087450 0.000000 4 6 0 -0.003378 0.383897 -1.216846 5 6 0 -0.003378 -1.008260 -1.190437 6 6 0 -0.001632 -1.731714 0.000000 7 6 0 -0.003378 -1.008260 1.190437 8 1 0 -0.005501 -1.542959 2.135714 9 6 0 0.034197 -3.240286 0.000000 10 1 0 1.062552 -3.616835 0.000000 11 1 0 -0.457738 -3.650492 0.884713 12 1 0 -0.457738 -3.650492 -0.884713 13 1 0 -0.005501 -1.542959 -2.135714 14 6 0 0.002813 1.128926 -2.526571 15 1 0 0.027024 0.435437 -3.367715 16 1 0 -0.889856 1.754264 -2.648614 17 1 0 0.872776 1.788370 -2.612430 18 7 0 0.050826 2.490701 0.000000 19 1 0 -0.310933 2.932617 0.832110 20 1 0 -0.310933 2.932617 -0.832110 21 1 0 0.872776 1.788370 2.612430 22 1 0 -0.889856 1.754264 2.648614 23 1 0 0.027024 0.435437 3.367715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7390394 1.2580700 0.7405274 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 212 symmetry adapted cartesian basis functions of A' symmetry. There are 156 symmetry adapted cartesian basis functions of A" symmetry. There are 198 symmetry adapted basis functions of A' symmetry. There are 150 symmetry adapted basis functions of A" symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.9462335816 Hartrees. NAtoms= 23 NActive= 23 NUniq= 14 SFac= 2.70D+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= 348 RedAO= T EigKep= 1.18D-06 NBF= 198 150 NBsUse= 347 1.00D-06 EigRej= 8.69D-07 NBFU= 197 150 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Initial guess 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') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. 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) = -405.678983338 A.U. after 14 cycles NFock= 14 Conv=0.47D-09 -V/T= 2.0046 ********************************************************************** 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') Virtual (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.31807 -10.20100 -10.16974 -10.16972 -10.16764 Alpha occ. eigenvalues -- -10.16764 -10.16341 -10.15842 -10.15731 -10.15727 Alpha occ. eigenvalues -- -0.92100 -0.84172 -0.78189 -0.76457 -0.70170 Alpha occ. eigenvalues -- -0.67807 -0.66859 -0.58343 -0.56790 -0.51926 Alpha occ. eigenvalues -- -0.51133 -0.44825 -0.44003 -0.43241 -0.41655 Alpha occ. eigenvalues -- -0.41632 -0.40901 -0.40292 -0.40255 -0.38806 Alpha occ. eigenvalues -- -0.36665 -0.35326 -0.33919 -0.33152 -0.30264 Alpha occ. eigenvalues -- -0.23617 -0.19965 Alpha virt. eigenvalues -- -0.00550 -0.00285 0.00854 0.01358 0.01389 Alpha virt. eigenvalues -- 0.03278 0.03455 0.04240 0.05011 0.06046 Alpha virt. eigenvalues -- 0.06080 0.06435 0.06590 0.07883 0.07975 Alpha virt. eigenvalues -- 0.09444 0.09489 0.10231 0.10364 0.11864 Alpha virt. eigenvalues -- 0.12142 0.12837 0.14073 0.14348 0.14880 Alpha virt. eigenvalues -- 0.15322 0.16205 0.16480 0.16789 0.17281 Alpha virt. eigenvalues -- 0.17623 0.18103 0.18586 0.19573 0.19934 Alpha virt. eigenvalues -- 0.20480 0.20852 0.21538 0.22032 0.22240 Alpha virt. eigenvalues -- 0.22789 0.23266 0.23526 0.23840 0.24478 Alpha virt. eigenvalues -- 0.25098 0.25405 0.26040 0.27397 0.27786 Alpha virt. eigenvalues -- 0.28051 0.28656 0.28956 0.30062 0.30286 Alpha virt. eigenvalues -- 0.31662 0.32146 0.33253 0.33928 0.37251 Alpha virt. eigenvalues -- 0.37499 0.38375 0.40197 0.41473 0.42309 Alpha virt. eigenvalues -- 0.45031 0.45358 0.45732 0.49143 0.49145 Alpha virt. eigenvalues -- 0.50770 0.53045 0.53126 0.53526 0.53609 Alpha virt. eigenvalues -- 0.54901 0.56172 0.56698 0.57101 0.58099 Alpha virt. eigenvalues -- 0.58367 0.59001 0.60379 0.60755 0.61330 Alpha virt. eigenvalues -- 0.62638 0.63079 0.63673 0.64371 0.64571 Alpha virt. eigenvalues -- 0.66175 0.66896 0.66951 0.67554 0.68030 Alpha virt. eigenvalues -- 0.69962 0.70470 0.72316 0.72746 0.73899 Alpha virt. eigenvalues -- 0.74323 0.74770 0.74771 0.75713 0.79551 Alpha virt. eigenvalues -- 0.79785 0.81083 0.82906 0.83504 0.84479 Alpha virt. eigenvalues -- 0.85560 0.85958 0.86547 0.87625 0.89163 Alpha virt. eigenvalues -- 0.89619 0.90802 0.94899 0.95227 0.96637 Alpha virt. eigenvalues -- 0.97334 0.99681 1.00011 1.01987 1.02759 Alpha virt. eigenvalues -- 1.04133 1.08716 1.09914 1.11297 1.11940 Alpha virt. eigenvalues -- 1.14346 1.14778 1.16344 1.17511 1.20010 Alpha virt. eigenvalues -- 1.21928 1.22040 1.23246 1.24506 1.26409 Alpha virt. eigenvalues -- 1.27581 1.30315 1.32335 1.33557 1.34549 Alpha virt. eigenvalues -- 1.35774 1.36677 1.37517 1.39629 1.41718 Alpha virt. eigenvalues -- 1.41728 1.42327 1.44991 1.45804 1.47568 Alpha virt. eigenvalues -- 1.48180 1.51460 1.55522 1.58140 1.60454 Alpha virt. eigenvalues -- 1.61498 1.64185 1.67343 1.71753 1.72339 Alpha virt. eigenvalues -- 1.77323 1.77387 1.78313 1.81387 1.83320 Alpha virt. eigenvalues -- 1.84702 1.85472 1.86664 1.88759 1.92885 Alpha virt. eigenvalues -- 1.94421 1.95612 1.97762 1.98333 2.00501 Alpha virt. eigenvalues -- 2.01168 2.06059 2.08899 2.18216 2.19158 Alpha virt. eigenvalues -- 2.20083 2.22538 2.25099 2.25709 2.29195 Alpha virt. eigenvalues -- 2.32565 2.33275 2.34356 2.34625 2.36476 Alpha virt. eigenvalues -- 2.36687 2.37301 2.38019 2.40524 2.44195 Alpha virt. eigenvalues -- 2.45092 2.46676 2.57984 2.61181 2.61461 Alpha virt. eigenvalues -- 2.62204 2.64888 2.65586 2.68947 2.70635 Alpha virt. eigenvalues -- 2.70811 2.73695 2.76043 2.76690 2.78991 Alpha virt. eigenvalues -- 2.81274 2.82191 2.84848 2.90428 2.92380 Alpha virt. eigenvalues -- 2.92508 2.94761 2.95698 2.98291 3.02981 Alpha virt. eigenvalues -- 3.10274 3.10885 3.15206 3.16631 3.18018 Alpha virt. eigenvalues -- 3.18809 3.20035 3.21031 3.23564 3.24462 Alpha virt. eigenvalues -- 3.28570 3.29264 3.30849 3.31855 3.33617 Alpha virt. eigenvalues -- 3.35436 3.38691 3.41691 3.41918 3.43693 Alpha virt. eigenvalues -- 3.44765 3.48692 3.49883 3.50234 3.51353 Alpha virt. eigenvalues -- 3.52340 3.52747 3.55129 3.56097 3.61703 Alpha virt. eigenvalues -- 3.61707 3.65047 3.66388 3.67854 3.68459 Alpha virt. eigenvalues -- 3.70384 3.72871 3.74255 3.76764 3.77326 Alpha virt. eigenvalues -- 3.80226 3.82164 3.85038 3.88361 3.90742 Alpha virt. eigenvalues -- 3.94026 3.97807 3.99402 4.01225 4.05664 Alpha virt. eigenvalues -- 4.11769 4.12509 4.17282 4.18640 4.20731 Alpha virt. eigenvalues -- 4.21727 4.21990 4.22495 4.29134 4.32141 Alpha virt. eigenvalues -- 4.36789 4.37702 4.45366 4.64458 4.71126 Alpha virt. eigenvalues -- 4.86965 4.89584 4.92503 5.02483 5.06853 Alpha virt. eigenvalues -- 5.11694 5.13341 5.32922 5.39912 5.40546 Alpha virt. eigenvalues -- 23.66063 23.93931 23.95789 24.02020 24.15940 Alpha virt. eigenvalues -- 24.17821 24.20560 24.20869 24.32230 35.74612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.609328 0.057875 -0.422127 -0.091910 0.068643 -0.035024 2 C 0.057875 6.262231 -0.618872 -0.401160 0.672957 -0.311018 3 C -0.422127 -0.618872 12.052413 -0.618872 -2.198873 0.552678 4 C -0.091910 -0.401160 -0.618872 6.262231 0.168393 -0.311018 5 C 0.068643 0.672957 -2.198873 0.168393 8.677594 0.161303 6 C -0.035024 -0.311018 0.552678 -0.311018 0.161303 5.963344 7 C 0.083504 0.168393 -2.198873 0.672957 -1.479493 0.161303 8 H 0.004905 -0.021778 0.034651 -0.014300 0.059852 0.009506 9 C -0.037046 0.045638 0.218844 0.045638 -0.157662 -0.294515 10 H 0.000327 0.010818 0.011093 0.010818 -0.021397 -0.034487 11 H -0.000517 0.011916 0.001322 -0.008880 0.005264 -0.075802 12 H -0.000159 -0.008880 0.001322 0.011916 -0.003961 -0.075802 13 H -0.001971 -0.014300 0.034651 -0.021778 0.251211 0.009506 14 C -0.030866 -0.091910 -0.422127 0.057875 0.083504 -0.035024 15 H 0.000079 0.000303 0.061105 -0.085730 -0.068937 0.028865 16 H 0.000988 0.008208 0.017884 -0.061403 0.008296 -0.005714 17 H -0.001086 -0.009450 -0.154548 0.028912 0.043388 -0.001590 18 N 0.014882 0.030784 -0.208778 0.030784 0.077844 -0.041764 19 H -0.035400 -0.026959 0.030542 0.009954 -0.019883 0.001189 20 H 0.014759 0.009954 0.030542 -0.026959 0.011300 0.001189 21 H 0.443715 0.028912 -0.154548 -0.009450 0.008273 -0.001590 22 H 0.380355 -0.061403 0.017884 0.008208 -0.001778 -0.005714 23 H 0.428003 -0.085730 0.061105 0.000303 0.006548 0.028865 7 8 9 10 11 12 1 C 0.083504 0.004905 -0.037046 0.000327 -0.000517 -0.000159 2 C 0.168393 -0.021778 0.045638 0.010818 0.011916 -0.008880 3 C -2.198873 0.034651 0.218844 0.011093 0.001322 0.001322 4 C 0.672957 -0.014300 0.045638 0.010818 -0.008880 0.011916 5 C -1.479493 0.059852 -0.157662 -0.021397 0.005264 -0.003961 6 C 0.161303 0.009506 -0.294515 -0.034487 -0.075802 -0.075802 7 C 8.677594 0.251211 -0.157662 -0.021397 -0.003961 0.005264 8 H 0.251211 0.605794 -0.004681 0.000897 0.003584 -0.000148 9 C -0.157662 -0.004681 5.559565 0.396033 0.436504 0.436504 10 H -0.021397 0.000897 0.396033 0.583581 -0.035516 -0.035516 11 H -0.003961 0.003584 0.436504 -0.035516 0.575204 -0.025431 12 H 0.005264 -0.000148 0.436504 -0.035516 -0.025431 0.575204 13 H 0.059852 -0.000587 -0.004681 0.000897 -0.000148 0.003584 14 C 0.068643 -0.001971 -0.037046 0.000327 -0.000159 -0.000517 15 H 0.006548 -0.000001 -0.000556 -0.000007 0.000003 0.000004 16 H -0.001778 -0.000003 0.001618 0.000003 -0.000001 -0.000007 17 H 0.008273 -0.000004 -0.001223 -0.000004 0.000000 0.000005 18 N 0.077844 -0.001031 0.003657 0.000021 -0.000055 -0.000055 19 H 0.011300 -0.000062 0.000508 0.000001 0.000000 -0.000001 20 H -0.019883 0.000037 0.000508 0.000001 -0.000001 0.000000 21 H 0.043388 0.000144 -0.001223 -0.000004 0.000005 0.000000 22 H 0.008296 0.000335 0.001618 0.000003 -0.000007 -0.000001 23 H -0.068937 0.005934 -0.000556 -0.000007 0.000004 0.000003 13 14 15 16 17 18 1 C -0.001971 -0.030866 0.000079 0.000988 -0.001086 0.014882 2 C -0.014300 -0.091910 0.000303 0.008208 -0.009450 0.030784 3 C 0.034651 -0.422127 0.061105 0.017884 -0.154548 -0.208778 4 C -0.021778 0.057875 -0.085730 -0.061403 0.028912 0.030784 5 C 0.251211 0.083504 -0.068937 0.008296 0.043388 0.077844 6 C 0.009506 -0.035024 0.028865 -0.005714 -0.001590 -0.041764 7 C 0.059852 0.068643 0.006548 -0.001778 0.008273 0.077844 8 H -0.000587 -0.001971 -0.000001 -0.000003 -0.000004 -0.001031 9 C -0.004681 -0.037046 -0.000556 0.001618 -0.001223 0.003657 10 H 0.000897 0.000327 -0.000007 0.000003 -0.000004 0.000021 11 H -0.000148 -0.000159 0.000003 -0.000001 0.000000 -0.000055 12 H 0.003584 -0.000517 0.000004 -0.000007 0.000005 -0.000055 13 H 0.605794 0.004905 0.005934 0.000335 0.000144 -0.001031 14 C 0.004905 5.609328 0.428003 0.380355 0.443715 0.014882 15 H 0.005934 0.428003 0.550729 -0.023968 -0.020909 -0.000939 16 H 0.000335 0.380355 -0.023968 0.598767 -0.047523 -0.005662 17 H 0.000144 0.443715 -0.020909 -0.047523 0.557102 0.013886 18 N -0.001031 0.014882 -0.000939 -0.005662 0.013886 6.789142 19 H 0.000037 0.014759 -0.000016 0.000185 0.000038 0.360484 20 H -0.000062 -0.035400 -0.000023 0.007551 -0.005286 0.360484 21 H -0.000004 -0.001086 0.000001 0.000000 -0.000012 0.013886 22 H -0.000003 0.000988 -0.000001 -0.000005 0.000000 -0.005662 23 H -0.000001 0.000079 0.000000 -0.000001 0.000001 -0.000939 19 20 21 22 23 1 C -0.035400 0.014759 0.443715 0.380355 0.428003 2 C -0.026959 0.009954 0.028912 -0.061403 -0.085730 3 C 0.030542 0.030542 -0.154548 0.017884 0.061105 4 C 0.009954 -0.026959 -0.009450 0.008208 0.000303 5 C -0.019883 0.011300 0.008273 -0.001778 0.006548 6 C 0.001189 0.001189 -0.001590 -0.005714 0.028865 7 C 0.011300 -0.019883 0.043388 0.008296 -0.068937 8 H -0.000062 0.000037 0.000144 0.000335 0.005934 9 C 0.000508 0.000508 -0.001223 0.001618 -0.000556 10 H 0.000001 0.000001 -0.000004 0.000003 -0.000007 11 H 0.000000 -0.000001 0.000005 -0.000007 0.000004 12 H -0.000001 0.000000 0.000000 -0.000001 0.000003 13 H 0.000037 -0.000062 -0.000004 -0.000003 -0.000001 14 C 0.014759 -0.035400 -0.001086 0.000988 0.000079 15 H -0.000016 -0.000023 0.000001 -0.000001 0.000000 16 H 0.000185 0.007551 0.000000 -0.000005 -0.000001 17 H 0.000038 -0.005286 -0.000012 0.000000 0.000001 18 N 0.360484 0.360484 0.013886 -0.005662 -0.000939 19 H 0.469587 -0.034745 -0.005286 0.007551 -0.000023 20 H -0.034745 0.469587 0.000038 0.000185 -0.000016 21 H -0.005286 0.000038 0.557102 -0.047523 -0.020909 22 H 0.007551 0.000185 -0.047523 0.598767 -0.023968 23 H -0.000023 -0.000016 -0.020909 -0.023968 0.550729 Mulliken charges: 1 1 C -0.451259 2 C 0.343468 3 C -0.128418 4 C 0.343468 5 C -0.352386 6 C 0.311316 7 C -0.352386 8 H 0.067716 9 C -0.449781 10 H 0.133517 11 H 0.116673 12 H 0.116673 13 H 0.067716 14 C -0.451259 15 H 0.119514 16 H 0.121876 17 H 0.146172 18 N -0.522665 19 H 0.216242 20 H 0.216242 21 H 0.146172 22 H 0.121876 23 H 0.119514 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063696 2 C 0.343468 3 C -0.128418 4 C 0.343468 5 C -0.284670 6 C 0.311316 7 C -0.284670 9 C -0.082918 14 C -0.063696 18 N -0.090182 Electronic spatial extent (au): = 1612.1444 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8629 Y= 1.0860 Z= 0.0000 Tot= 1.3871 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8437 YY= -56.4900 ZZ= -57.1151 XY= -3.3287 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0274 YY= 3.3263 ZZ= 2.7012 XY= -3.3287 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1974 YYY= 17.8275 ZZZ= 0.0000 XYY= -10.3431 XXY= 2.2103 XXZ= 0.0000 XZZ= -0.5787 YZZ= 3.7933 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -98.3332 YYYY= -1178.1124 ZZZZ= -918.3420 XXXY= 0.2254 XXXZ= 0.0000 YYYX= -28.3883 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -225.7510 XXZZ= -176.5573 YYZZ= -340.1401 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.0841 N-N= 5.149462335816D+02 E-N=-1.971217965049D+03 KE= 4.038251373039D+02 Symmetry A' KE= 2.793097304819D+02 Symmetry A" KE= 1.245154068220D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000250574 0.000160256 0.000019662 2 6 -0.000089318 0.000023243 0.000053893 3 6 0.000036255 -0.000004015 -0.000020607 4 6 -0.000092051 0.000023224 0.000049088 5 6 0.000151220 -0.000059270 0.000000676 6 6 -0.000066593 0.000047126 0.000037687 7 6 0.000076910 -0.000059809 -0.000129956 8 1 0.000009257 0.000020177 0.000025102 9 6 0.000021510 0.000578309 -0.000014620 10 1 0.000133716 0.000196930 -0.000076876 11 1 0.000116002 -0.000385468 0.000367824 12 1 -0.000255512 -0.000388160 -0.000285275 13 1 -0.000016917 0.000019987 -0.000020911 14 6 -0.000145524 0.000161017 0.000204333 15 1 0.000030830 -0.000019592 -0.000134077 16 1 0.000092087 -0.000121573 -0.000031318 17 1 0.000010491 -0.000019877 -0.000021939 18 7 -0.000030037 0.000028533 0.000016969 19 1 -0.000020602 -0.000020635 -0.000080900 20 1 0.000059081 -0.000020058 0.000059179 21 1 0.000024289 -0.000019777 0.000002318 22 1 0.000074411 -0.000121701 -0.000062392 23 1 0.000131070 -0.000018865 0.000042139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578309 RMS 0.000140580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000471760 RMS 0.000084315 Search for a local minimum. Step number 1 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00647 0.00676 0.00676 0.01485 0.01547 Eigenvalues --- 0.01559 0.01633 0.01917 0.02045 0.02144 Eigenvalues --- 0.02182 0.02185 0.02186 0.04314 0.07027 Eigenvalues --- 0.07027 0.07058 0.07111 0.07134 0.07134 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.23445 0.23477 Eigenvalues --- 0.24965 0.24989 0.24991 0.25000 0.25000 Eigenvalues --- 0.31451 0.31673 0.31673 0.34047 0.34047 Eigenvalues --- 0.34227 0.34239 0.34239 0.34555 0.34555 Eigenvalues --- 0.34763 0.34763 0.35276 0.35276 0.41824 Eigenvalues --- 0.42206 0.44897 0.45249 0.45993 0.46100 Eigenvalues --- 0.46100 0.46819 0.46902 RFO step: Lambda=-7.17867679D-06 EMin= 6.46925937D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00081280 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 ClnCor: largest displacement from symmetrization is 5.13D-12 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84746 0.00000 0.00000 -0.00001 -0.00001 2.84746 R2 2.06929 0.00000 0.00000 -0.00001 -0.00001 2.06928 R3 2.07251 0.00015 0.00000 0.00045 0.00045 2.07296 R4 2.06061 -0.00014 0.00000 -0.00040 -0.00040 2.06022 R5 2.65620 0.00003 0.00000 0.00008 0.00008 2.65628 R6 2.63127 -0.00010 0.00000 -0.00021 -0.00021 2.63106 R7 2.65620 0.00003 0.00000 0.00008 0.00008 2.65628 R8 2.65396 0.00001 0.00000 0.00002 0.00002 2.65398 R9 2.63127 -0.00010 0.00000 -0.00021 -0.00021 2.63106 R10 2.84746 0.00000 0.00000 -0.00001 -0.00001 2.84746 R11 2.63244 0.00004 0.00000 0.00009 0.00009 2.63253 R12 2.05229 -0.00002 0.00000 -0.00006 -0.00006 2.05223 R13 2.63244 0.00004 0.00000 0.00009 0.00009 2.63253 R14 2.85159 -0.00002 0.00000 -0.00006 -0.00006 2.85153 R15 2.05229 -0.00002 0.00000 -0.00006 -0.00006 2.05223 R16 2.06949 0.00013 0.00000 0.00038 0.00038 2.06987 R17 2.06403 -0.00010 0.00000 -0.00029 -0.00029 2.06375 R18 2.06403 -0.00010 0.00000 -0.00029 -0.00029 2.06375 R19 2.06061 -0.00014 0.00000 -0.00040 -0.00040 2.06022 R20 2.07251 0.00015 0.00000 0.00045 0.00045 2.07296 R21 2.06929 0.00000 0.00000 -0.00001 -0.00001 2.06928 R22 1.90719 0.00008 0.00000 0.00018 0.00018 1.90737 R23 1.90719 0.00008 0.00000 0.00018 0.00018 1.90737 A1 1.94892 0.00000 0.00000 -0.00002 -0.00002 1.94890 A2 1.95552 0.00000 0.00000 -0.00008 -0.00008 1.95544 A3 1.93492 0.00002 0.00000 0.00017 0.00017 1.93509 A4 1.86978 -0.00002 0.00000 -0.00021 -0.00021 1.86957 A5 1.88060 0.00001 0.00000 0.00020 0.00020 1.88080 A6 1.87010 -0.00001 0.00000 -0.00006 -0.00006 1.87005 A7 2.10018 0.00001 0.00000 0.00002 0.00002 2.10021 A8 2.10695 -0.00002 0.00000 -0.00007 -0.00007 2.10689 A9 2.07605 0.00001 0.00000 0.00004 0.00004 2.07609 A10 2.09315 -0.00001 0.00000 -0.00006 -0.00006 2.09309 A11 2.09444 0.00001 0.00000 0.00003 0.00003 2.09447 A12 2.09444 0.00001 0.00000 0.00003 0.00003 2.09447 A13 2.07605 0.00001 0.00000 0.00004 0.00004 2.07609 A14 2.10018 0.00001 0.00000 0.00002 0.00002 2.10021 A15 2.10695 -0.00002 0.00000 -0.00007 -0.00007 2.10689 A16 2.13584 0.00000 0.00000 0.00000 0.00000 2.13584 A17 2.06661 0.00002 0.00000 0.00011 0.00011 2.06672 A18 2.08074 -0.00002 0.00000 -0.00011 -0.00011 2.08063 A19 2.04944 -0.00001 0.00000 -0.00002 -0.00002 2.04942 A20 2.11674 0.00000 0.00000 0.00001 0.00001 2.11675 A21 2.11674 0.00000 0.00000 0.00001 0.00001 2.11675 A22 2.13584 0.00000 0.00000 0.00000 0.00000 2.13584 A23 2.06661 0.00002 0.00000 0.00011 0.00011 2.06672 A24 2.08074 -0.00002 0.00000 -0.00011 -0.00011 2.08063 A25 1.94555 -0.00019 0.00000 -0.00002 -0.00002 1.94553 A26 1.94418 0.00010 0.00000 0.00005 0.00005 1.94422 A27 1.94418 0.00010 0.00000 0.00005 0.00005 1.94422 A28 1.86899 0.00023 0.00000 0.00255 0.00255 1.87154 A29 1.86899 0.00023 0.00000 0.00255 0.00255 1.87154 A30 1.88830 -0.00047 0.00000 -0.00515 -0.00515 1.88315 A31 1.93492 0.00002 0.00000 0.00017 0.00017 1.93509 A32 1.95552 0.00000 0.00000 -0.00008 -0.00008 1.95544 A33 1.94892 0.00000 0.00000 -0.00002 -0.00002 1.94890 A34 1.87010 -0.00001 0.00000 -0.00006 -0.00006 1.87005 A35 1.88060 0.00001 0.00000 0.00020 0.00020 1.88080 A36 1.86978 -0.00002 0.00000 -0.00021 -0.00021 1.86957 A37 2.00746 -0.00001 0.00000 -0.00003 -0.00003 2.00743 A38 2.00746 -0.00001 0.00000 -0.00003 -0.00003 2.00743 A39 1.93861 0.00002 0.00000 0.00022 0.00022 1.93882 D1 -1.02218 0.00002 0.00000 0.00042 0.00042 -1.02176 D2 2.11700 0.00002 0.00000 0.00060 0.00060 2.11759 D3 1.07543 -0.00001 0.00000 0.00008 0.00008 1.07551 D4 -2.06859 0.00000 0.00000 0.00026 0.00026 -2.06833 D5 -3.11942 -0.00001 0.00000 0.00007 0.00007 -3.11935 D6 0.01976 -0.00001 0.00000 0.00024 0.00024 0.02000 D7 3.13443 0.00000 0.00000 -0.00015 -0.00015 3.13428 D8 0.04468 0.00000 0.00000 -0.00013 -0.00013 0.04455 D9 -0.00478 -0.00001 0.00000 -0.00032 -0.00032 -0.00511 D10 -3.09453 -0.00001 0.00000 -0.00031 -0.00031 -3.09484 D11 -3.13533 0.00000 0.00000 0.00021 0.00021 -3.13512 D12 0.00700 -0.00001 0.00000 -0.00044 -0.00044 0.00656 D13 0.00388 0.00001 0.00000 0.00038 0.00038 0.00426 D14 -3.13698 -0.00001 0.00000 -0.00027 -0.00027 -3.13724 D15 0.00478 0.00001 0.00000 0.00032 0.00032 0.00511 D16 -3.13443 0.00000 0.00000 0.00015 0.00015 -3.13428 D17 3.09453 0.00001 0.00000 0.00031 0.00031 3.09484 D18 -0.04468 0.00000 0.00000 0.00013 0.00013 -0.04455 D19 -0.45377 0.00001 0.00000 0.00012 0.00012 -0.45365 D20 -2.73970 -0.00001 0.00000 -0.00014 -0.00014 -2.73984 D21 2.73970 0.00001 0.00000 0.00014 0.00014 2.73984 D22 0.45377 -0.00001 0.00000 -0.00012 -0.00012 0.45365 D23 -0.00388 -0.00001 0.00000 -0.00038 -0.00038 -0.00426 D24 3.13698 0.00001 0.00000 0.00027 0.00027 3.13724 D25 3.13533 0.00000 0.00000 -0.00021 -0.00021 3.13512 D26 -0.00700 0.00001 0.00000 0.00044 0.00044 -0.00656 D27 3.11942 0.00001 0.00000 -0.00007 -0.00007 3.11935 D28 -1.07543 0.00001 0.00000 -0.00008 -0.00008 -1.07551 D29 1.02218 -0.00002 0.00000 -0.00042 -0.00042 1.02176 D30 -0.01976 0.00001 0.00000 -0.00024 -0.00024 -0.02000 D31 2.06859 0.00000 0.00000 -0.00026 -0.00026 2.06833 D32 -2.11700 -0.00002 0.00000 -0.00060 -0.00060 -2.11759 D33 0.00286 0.00001 0.00000 0.00042 0.00042 0.00328 D34 -3.11377 0.00000 0.00000 0.00002 0.00002 -3.11375 D35 -3.13799 -0.00001 0.00000 -0.00023 -0.00023 -3.13822 D36 0.02856 -0.00001 0.00000 -0.00063 -0.00063 0.02793 D37 -0.00286 -0.00001 0.00000 -0.00042 -0.00042 -0.00328 D38 3.13799 0.00001 0.00000 0.00023 0.00023 3.13822 D39 3.11377 0.00000 0.00000 -0.00002 -0.00002 3.11375 D40 -0.02856 0.00001 0.00000 0.00063 0.00063 -0.02793 D41 1.55783 0.00000 0.00000 0.00021 0.00021 1.55804 D42 -2.63884 0.00023 0.00000 0.00346 0.00346 -2.63537 D43 -0.52868 -0.00023 0.00000 -0.00305 -0.00305 -0.53173 D44 -1.55783 0.00000 0.00000 -0.00021 -0.00021 -1.55804 D45 0.52868 0.00023 0.00000 0.00305 0.00305 0.53173 D46 2.63884 -0.00023 0.00000 -0.00346 -0.00346 2.63537 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.003912 0.001800 NO RMS Displacement 0.000813 0.001200 YES Predicted change in Energy=-3.587946D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000137 0.000199 0.000018 2 6 0 -0.000056 0.000248 1.506828 3 6 0 1.213197 0.000013 2.216646 4 6 0 1.203282 0.008967 3.622223 5 6 0 -0.019747 0.011741 4.287567 6 6 0 -1.237231 0.010970 3.610522 7 6 0 -1.196988 0.003211 2.218050 8 1 0 -2.129167 -0.000785 1.660904 9 6 0 -2.548469 0.049930 4.356257 10 1 0 -2.875777 1.079256 4.538203 11 1 0 -3.341654 -0.447110 3.793706 12 1 0 -2.468529 -0.440783 5.328607 13 1 0 -0.017232 0.014518 5.373556 14 6 0 2.498410 0.018303 4.392310 15 1 0 2.311685 0.047192 5.466031 16 1 0 3.102246 -0.875559 4.193011 17 1 0 3.114337 0.886891 4.136870 18 7 0 2.432940 0.053894 1.522575 19 1 0 2.405473 -0.311805 0.582220 20 1 0 3.228475 -0.305842 2.029006 21 1 0 0.531116 0.868173 -0.404272 22 1 0 0.482926 -0.894539 -0.411592 23 1 0 -1.018576 0.023061 -0.388362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506810 0.000000 3 C 2.526978 1.405641 0.000000 4 C 3.816892 2.433720 1.405641 0.000000 5 C 4.287610 2.780833 2.410188 1.392298 0.000000 6 C 3.816577 2.440542 2.819151 2.440542 1.393075 7 C 2.520343 1.392298 2.410188 2.780833 2.380939 8 H 2.700243 2.134679 3.388252 3.866793 3.368853 9 C 5.047107 3.823103 4.327882 3.823103 2.529942 10 H 5.479853 4.315468 4.824324 4.315468 3.059299 11 H 5.075224 4.073846 4.840838 4.570980 3.389618 12 H 5.889082 4.570980 4.840838 4.073846 2.699088 13 H 5.373585 3.866793 3.388252 2.134679 1.085995 14 C 5.053246 3.816892 2.526978 1.506810 2.520343 15 H 5.934984 4.584937 3.430366 2.151662 2.612587 16 H 5.288944 4.196058 2.870741 2.171233 3.247012 17 H 5.253544 4.171655 2.843967 2.165120 3.257465 18 N 2.870702 2.433639 1.404425 2.433639 3.696300 19 H 2.494648 2.595929 2.046973 3.284779 4.440268 20 H 3.825493 3.284779 2.046973 2.595929 3.968993 21 H 1.095016 2.165120 2.843967 4.171655 4.801071 22 H 1.096963 2.171233 2.870741 4.196058 4.812081 23 H 1.090220 2.151662 3.430366 4.584937 4.781433 6 7 8 9 10 6 C 0.000000 7 C 1.393075 0.000000 8 H 2.143991 1.085995 0.000000 9 C 1.508967 2.529942 2.728243 0.000000 10 H 2.164869 3.059299 3.162715 1.095329 0.000000 11 H 2.161479 2.699088 2.493627 1.092087 1.760996 12 H 2.161479 3.389618 3.709557 1.092087 1.760996 13 H 2.143991 3.368853 4.271334 2.728243 3.162715 14 C 3.816577 4.287610 5.373585 5.047107 5.479853 15 H 4.004876 4.781433 5.848287 4.985248 5.369896 16 H 4.467247 4.812081 5.877456 5.728330 6.298986 17 H 4.469947 4.801071 5.866235 5.728525 6.006625 18 N 4.222739 3.696300 4.564532 5.730987 6.190950 19 H 4.748062 3.968993 4.671537 6.238249 6.743624 20 H 4.748062 4.440268 5.378930 6.238249 6.743624 21 H 4.469947 3.257465 3.478096 5.728525 6.006625 22 H 4.467247 3.247012 3.452111 5.728330 6.298986 23 H 4.004876 2.612587 2.330981 4.985248 5.369896 11 12 13 14 15 11 H 0.000000 12 H 1.765873 0.000000 13 H 3.709557 2.493627 0.000000 14 C 5.889082 5.075224 2.700243 0.000000 15 H 5.916185 4.807021 2.330981 1.090220 0.000000 16 H 6.470461 5.701943 3.452111 1.096963 1.759840 17 H 6.601299 5.861002 3.478096 1.095016 1.765224 18 N 6.225350 6.225350 4.564532 2.870702 3.945326 19 H 6.584940 6.804464 5.378930 3.825493 4.897886 20 H 6.804464 6.584940 4.671537 2.494648 3.574672 21 H 5.861002 6.601299 5.866235 5.253544 6.189095 22 H 5.701943 6.470461 5.877456 5.288944 6.227172 23 H 4.807021 5.916185 5.848287 5.934984 6.735365 16 17 18 19 20 16 H 0.000000 17 H 1.763386 0.000000 18 N 2.905698 2.827141 0.000000 19 H 3.720366 3.817709 1.009335 0.000000 20 H 2.241300 2.424609 1.009335 1.664500 0.000000 21 H 5.548543 5.224496 2.827141 2.424609 3.817709 22 H 5.297506 5.548543 2.905698 2.241300 3.720366 23 H 6.227172 6.189095 3.945326 3.574672 4.897886 21 22 23 21 H 0.000000 22 H 1.763386 0.000000 23 H 1.765224 1.759840 0.000000 Stoichiometry C9H13N Framework group CS[SG(C3HN),X(C6H12)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002909 1.128808 2.526623 2 6 0 -0.003269 0.383851 1.216860 3 6 0 -0.006414 1.087461 0.000000 4 6 0 -0.003269 0.383851 -1.216860 5 6 0 -0.003269 -1.008196 -1.190469 6 6 0 -0.001266 -1.731685 0.000000 7 6 0 -0.003269 -1.008196 1.190469 8 1 0 -0.004981 -1.542971 2.135667 9 6 0 0.034585 -3.240226 0.000000 10 1 0 1.063143 -3.616809 0.000000 11 1 0 -0.460141 -3.650499 0.882936 12 1 0 -0.460141 -3.650499 -0.882936 13 1 0 -0.004981 -1.542971 -2.135667 14 6 0 0.002909 1.128808 -2.526623 15 1 0 0.027356 0.435554 -3.367683 16 1 0 -0.890110 1.754052 -2.648753 17 1 0 0.872558 1.788687 -2.612248 18 7 0 0.050360 2.490739 0.000000 19 1 0 -0.311450 2.932566 0.832250 20 1 0 -0.311450 2.932566 -0.832250 21 1 0 0.872558 1.788687 2.612248 22 1 0 -0.890110 1.754052 2.648753 23 1 0 0.027356 0.435554 3.367683 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7389938 1.2580912 0.7405392 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 212 symmetry adapted cartesian basis functions of A' symmetry. There are 156 symmetry adapted cartesian basis functions of A" symmetry. There are 198 symmetry adapted basis functions of A' symmetry. There are 150 symmetry adapted basis functions of A" symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.9462836178 Hartrees. NAtoms= 23 NActive= 23 NUniq= 14 SFac= 2.70D+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= 348 RedAO= T EigKep= 1.18D-06 NBF= 198 150 NBsUse= 347 1.00D-06 EigRej= 8.69D-07 NBFU= 197 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/402076/Gau-5721.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000023 Ang= 0.00 deg. Initial guess 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') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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) = -405.678987546 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000029701 0.000026192 0.000007606 2 6 -0.000006843 -0.000003160 0.000008939 3 6 0.000023820 0.000000661 -0.000013553 4 6 -0.000011170 -0.000003191 0.000001333 5 6 0.000028388 0.000007239 -0.000000651 6 6 -0.000008888 -0.000020977 0.000005142 7 6 0.000015041 0.000007143 -0.000024113 8 1 -0.000003839 0.000006333 0.000009315 9 6 -0.000001838 0.000274742 -0.000000087 10 1 0.000058363 -0.000070349 -0.000032909 11 1 -0.000022421 -0.000097614 0.000041248 12 1 -0.000046567 -0.000097789 -0.000001199 13 1 -0.000009991 0.000006288 -0.000001500 14 6 -0.000021809 0.000026249 0.000021480 15 1 0.000001046 -0.000006269 -0.000010154 16 1 0.000012916 -0.000013151 -0.000003352 17 1 0.000006938 -0.000008957 -0.000009414 18 7 -0.000003320 -0.000007912 0.000001921 19 1 -0.000004477 0.000001420 0.000004463 20 1 -0.000006129 0.000001408 0.000001559 21 1 0.000011669 -0.000008922 -0.000001097 22 1 0.000009528 -0.000013175 -0.000009307 23 1 0.000009285 -0.000006209 0.000004329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274742 RMS 0.000041143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091919 RMS 0.000018257 Search for a local minimum. Step number 2 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.21D-06 DEPred=-3.59D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 9.37D-03 DXNew= 5.0454D-01 2.8123D-02 Trust test= 1.17D+00 RLast= 9.37D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00647 0.00675 0.00676 0.01486 0.01547 Eigenvalues --- 0.01561 0.01633 0.01917 0.02044 0.02144 Eigenvalues --- 0.02178 0.02185 0.02190 0.04313 0.05883 Eigenvalues --- 0.07028 0.07032 0.07099 0.07132 0.07135 Eigenvalues --- 0.15361 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16021 0.23445 0.23478 Eigenvalues --- 0.24965 0.24985 0.24991 0.25000 0.25007 Eigenvalues --- 0.31461 0.31673 0.31673 0.33896 0.34047 Eigenvalues --- 0.34238 0.34239 0.34398 0.34555 0.34659 Eigenvalues --- 0.34763 0.35270 0.35276 0.35641 0.41829 Eigenvalues --- 0.42206 0.44907 0.45250 0.45982 0.46100 Eigenvalues --- 0.46177 0.46819 0.46941 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.09407877D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21009 -0.21009 Iteration 1 RMS(Cart)= 0.00030986 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 4.47D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84746 0.00000 0.00000 0.00000 -0.00001 2.84745 R2 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 R3 2.07296 0.00002 0.00010 -0.00002 0.00007 2.07303 R4 2.06022 -0.00001 -0.00008 0.00004 -0.00004 2.06017 R5 2.65628 0.00000 0.00002 -0.00001 0.00000 2.65628 R6 2.63106 0.00000 -0.00004 0.00003 -0.00002 2.63105 R7 2.65628 0.00000 0.00002 -0.00001 0.00000 2.65628 R8 2.65398 -0.00002 0.00000 -0.00005 -0.00004 2.65394 R9 2.63106 0.00000 -0.00004 0.00003 -0.00002 2.63105 R10 2.84746 0.00000 0.00000 0.00000 -0.00001 2.84745 R11 2.63253 0.00001 0.00002 0.00001 0.00003 2.63256 R12 2.05223 0.00000 -0.00001 0.00001 -0.00001 2.05223 R13 2.63253 0.00001 0.00002 0.00001 0.00003 2.63256 R14 2.85153 0.00001 -0.00001 0.00007 0.00005 2.85159 R15 2.05223 0.00000 -0.00001 0.00001 -0.00001 2.05223 R16 2.06987 -0.00009 0.00008 -0.00039 -0.00031 2.06956 R17 2.06375 0.00004 -0.00006 0.00020 0.00014 2.06388 R18 2.06375 0.00004 -0.00006 0.00020 0.00014 2.06388 R19 2.06022 -0.00001 -0.00008 0.00004 -0.00004 2.06017 R20 2.07296 0.00002 0.00010 -0.00002 0.00007 2.07303 R21 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 R22 1.90737 -0.00001 0.00004 -0.00005 -0.00001 1.90736 R23 1.90737 -0.00001 0.00004 -0.00005 -0.00001 1.90736 A1 1.94890 0.00000 0.00000 0.00002 0.00001 1.94891 A2 1.95544 0.00000 -0.00002 -0.00001 -0.00002 1.95542 A3 1.93509 0.00000 0.00004 0.00000 0.00004 1.93513 A4 1.86957 -0.00001 -0.00004 -0.00007 -0.00011 1.86946 A5 1.88080 0.00001 0.00004 0.00007 0.00011 1.88091 A6 1.87005 0.00000 -0.00001 -0.00001 -0.00002 1.87002 A7 2.10021 -0.00001 0.00001 -0.00003 -0.00003 2.10018 A8 2.10689 0.00000 -0.00001 0.00002 0.00001 2.10690 A9 2.07609 0.00000 0.00001 0.00001 0.00002 2.07611 A10 2.09309 0.00000 -0.00001 -0.00001 -0.00003 2.09306 A11 2.09447 0.00000 0.00001 0.00001 0.00001 2.09448 A12 2.09447 0.00000 0.00001 0.00001 0.00001 2.09448 A13 2.07609 0.00000 0.00001 0.00001 0.00002 2.07611 A14 2.10021 -0.00001 0.00001 -0.00003 -0.00003 2.10018 A15 2.10689 0.00000 -0.00001 0.00002 0.00001 2.10690 A16 2.13584 0.00000 0.00000 0.00001 0.00001 2.13585 A17 2.06672 0.00001 0.00002 0.00005 0.00007 2.06679 A18 2.08063 -0.00001 -0.00002 -0.00006 -0.00009 2.08054 A19 2.04942 -0.00001 0.00000 -0.00003 -0.00003 2.04938 A20 2.11675 0.00000 0.00000 0.00001 0.00001 2.11676 A21 2.11675 0.00000 0.00000 0.00001 0.00001 2.11676 A22 2.13584 0.00000 0.00000 0.00001 0.00001 2.13585 A23 2.06672 0.00001 0.00002 0.00005 0.00007 2.06679 A24 2.08063 -0.00001 -0.00002 -0.00006 -0.00009 2.08054 A25 1.94553 -0.00003 0.00000 0.00002 0.00001 1.94554 A26 1.94422 0.00002 0.00001 0.00002 0.00003 1.94425 A27 1.94422 0.00002 0.00001 0.00002 0.00003 1.94425 A28 1.87154 0.00004 0.00054 0.00007 0.00061 1.87215 A29 1.87154 0.00004 0.00054 0.00007 0.00061 1.87215 A30 1.88315 -0.00009 -0.00108 -0.00021 -0.00129 1.88186 A31 1.93509 0.00000 0.00004 0.00000 0.00004 1.93513 A32 1.95544 0.00000 -0.00002 -0.00001 -0.00002 1.95542 A33 1.94890 0.00000 0.00000 0.00002 0.00001 1.94891 A34 1.87005 0.00000 -0.00001 -0.00001 -0.00002 1.87002 A35 1.88080 0.00001 0.00004 0.00007 0.00011 1.88091 A36 1.86957 -0.00001 -0.00004 -0.00007 -0.00011 1.86946 A37 2.00743 0.00000 -0.00001 -0.00002 -0.00003 2.00740 A38 2.00743 0.00000 -0.00001 -0.00002 -0.00003 2.00740 A39 1.93882 0.00001 0.00005 0.00000 0.00005 1.93887 D1 -1.02176 0.00001 0.00009 0.00030 0.00039 -1.02137 D2 2.11759 0.00001 0.00013 0.00027 0.00039 2.11798 D3 1.07551 0.00000 0.00002 0.00022 0.00024 1.07575 D4 -2.06833 0.00000 0.00005 0.00019 0.00024 -2.06809 D5 -3.11935 0.00000 0.00001 0.00020 0.00022 -3.11913 D6 0.02000 0.00000 0.00005 0.00017 0.00022 0.02022 D7 3.13428 0.00000 -0.00003 -0.00009 -0.00013 3.13416 D8 0.04455 0.00000 -0.00003 0.00000 -0.00003 0.04452 D9 -0.00511 0.00000 -0.00007 -0.00006 -0.00013 -0.00524 D10 -3.09484 0.00000 -0.00006 0.00003 -0.00003 -3.09487 D11 -3.13512 0.00000 0.00004 -0.00017 -0.00013 -3.13525 D12 0.00656 0.00000 -0.00009 0.00000 -0.00009 0.00647 D13 0.00426 0.00000 0.00008 -0.00020 -0.00012 0.00413 D14 -3.13724 0.00000 -0.00006 -0.00003 -0.00009 -3.13733 D15 0.00511 0.00000 0.00007 0.00006 0.00013 0.00524 D16 -3.13428 0.00000 0.00003 0.00009 0.00013 -3.13416 D17 3.09484 0.00000 0.00006 -0.00003 0.00003 3.09487 D18 -0.04455 0.00000 0.00003 0.00000 0.00003 -0.04452 D19 -0.45365 0.00000 0.00003 -0.00006 -0.00004 -0.45369 D20 -2.73984 0.00000 -0.00003 -0.00003 -0.00006 -2.73990 D21 2.73984 0.00000 0.00003 0.00003 0.00006 2.73990 D22 0.45365 0.00000 -0.00003 0.00006 0.00004 0.45369 D23 -0.00426 0.00000 -0.00008 0.00020 0.00012 -0.00413 D24 3.13724 0.00000 0.00006 0.00003 0.00009 3.13733 D25 3.13512 0.00000 -0.00004 0.00017 0.00013 3.13525 D26 -0.00656 0.00000 0.00009 0.00000 0.00009 -0.00647 D27 3.11935 0.00000 -0.00001 -0.00020 -0.00022 3.11913 D28 -1.07551 0.00000 -0.00002 -0.00022 -0.00024 -1.07575 D29 1.02176 -0.00001 -0.00009 -0.00030 -0.00039 1.02137 D30 -0.02000 0.00000 -0.00005 -0.00017 -0.00022 -0.02022 D31 2.06833 0.00000 -0.00005 -0.00019 -0.00024 2.06809 D32 -2.11759 -0.00001 -0.00013 -0.00027 -0.00039 -2.11798 D33 0.00328 -0.00001 0.00009 -0.00045 -0.00036 0.00291 D34 -3.11375 0.00000 0.00000 -0.00011 -0.00010 -3.11385 D35 -3.13822 -0.00001 -0.00005 -0.00027 -0.00032 -3.13855 D36 0.02793 0.00000 -0.00013 0.00007 -0.00006 0.02787 D37 -0.00328 0.00001 -0.00009 0.00045 0.00036 -0.00291 D38 3.13822 0.00001 0.00005 0.00027 0.00032 3.13855 D39 3.11375 0.00000 0.00000 0.00011 0.00010 3.11385 D40 -0.02793 0.00000 0.00013 -0.00007 0.00006 -0.02787 D41 1.55804 0.00000 0.00004 -0.00018 -0.00014 1.55790 D42 -2.63537 0.00004 0.00073 -0.00006 0.00067 -2.63471 D43 -0.53173 -0.00005 -0.00064 -0.00030 -0.00094 -0.53267 D44 -1.55804 0.00000 -0.00004 0.00018 0.00014 -1.55790 D45 0.53173 0.00005 0.00064 0.00030 0.00094 0.53267 D46 2.63537 -0.00004 -0.00073 0.00006 -0.00067 2.63471 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001284 0.001800 YES RMS Displacement 0.000310 0.001200 YES Predicted change in Energy=-1.923336D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5068 -DE/DX = 0.0 ! ! R2 R(1,21) 1.095 -DE/DX = 0.0 ! ! R3 R(1,22) 1.097 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0902 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4056 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3923 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4056 -DE/DX = 0.0 ! ! R8 R(3,18) 1.4044 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3923 -DE/DX = 0.0 ! ! R10 R(4,14) 1.5068 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3931 -DE/DX = 0.0 ! ! R12 R(5,13) 1.086 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3931 -DE/DX = 0.0 ! ! R14 R(6,9) 1.509 -DE/DX = 0.0 ! ! R15 R(7,8) 1.086 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0953 -DE/DX = -0.0001 ! ! R17 R(9,11) 1.0921 -DE/DX = 0.0 ! ! R18 R(9,12) 1.0921 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0902 -DE/DX = 0.0 ! ! R20 R(14,16) 1.097 -DE/DX = 0.0 ! ! R21 R(14,17) 1.095 -DE/DX = 0.0 ! ! R22 R(18,19) 1.0093 -DE/DX = 0.0 ! ! R23 R(18,20) 1.0093 -DE/DX = 0.0 ! ! A1 A(2,1,21) 111.6637 -DE/DX = 0.0 ! ! A2 A(2,1,22) 112.0385 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.8725 -DE/DX = 0.0 ! ! A4 A(21,1,22) 107.1185 -DE/DX = 0.0 ! ! A5 A(21,1,23) 107.762 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.1458 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.333 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.7158 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.9511 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.925 -DE/DX = 0.0 ! ! A11 A(2,3,18) 120.0041 -DE/DX = 0.0 ! ! A12 A(4,3,18) 120.0041 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.9511 -DE/DX = 0.0 ! ! A14 A(3,4,14) 120.333 -DE/DX = 0.0 ! ! A15 A(5,4,14) 120.7158 -DE/DX = 0.0 ! ! A16 A(4,5,6) 122.3745 -DE/DX = 0.0 ! ! A17 A(4,5,13) 118.4142 -DE/DX = 0.0 ! ! A18 A(6,5,13) 119.2112 -DE/DX = 0.0 ! ! A19 A(5,6,7) 117.4228 -DE/DX = 0.0 ! ! A20 A(5,6,9) 121.2809 -DE/DX = 0.0 ! ! A21 A(7,6,9) 121.2809 -DE/DX = 0.0 ! ! A22 A(2,7,6) 122.3745 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.4142 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.2112 -DE/DX = 0.0 ! ! A25 A(6,9,10) 111.4704 -DE/DX = 0.0 ! ! A26 A(6,9,11) 111.3958 -DE/DX = 0.0 ! ! A27 A(6,9,12) 111.3958 -DE/DX = 0.0 ! ! A28 A(10,9,11) 107.2315 -DE/DX = 0.0 ! ! A29 A(10,9,12) 107.2315 -DE/DX = 0.0 ! ! A30 A(11,9,12) 107.8964 -DE/DX = -0.0001 ! ! A31 A(4,14,15) 110.8725 -DE/DX = 0.0 ! ! A32 A(4,14,16) 112.0385 -DE/DX = 0.0 ! ! A33 A(4,14,17) 111.6637 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.1458 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.762 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.1185 -DE/DX = 0.0 ! ! A37 A(3,18,19) 115.0174 -DE/DX = 0.0 ! ! A38 A(3,18,20) 115.0174 -DE/DX = 0.0 ! ! A39 A(19,18,20) 111.0863 -DE/DX = 0.0 ! ! D1 D(21,1,2,3) -58.5423 -DE/DX = 0.0 ! ! D2 D(21,1,2,7) 121.3291 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 61.622 -DE/DX = 0.0 ! ! D4 D(22,1,2,7) -118.5065 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) -178.7255 -DE/DX = 0.0 ! ! D6 D(23,1,2,7) 1.146 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.5811 -DE/DX = 0.0 ! ! D8 D(1,2,3,18) 2.5524 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.2926 -DE/DX = 0.0 ! ! D10 D(7,2,3,18) -177.3212 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -179.6292 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.376 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.244 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -179.7509 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.2926 -DE/DX = 0.0 ! ! D16 D(2,3,4,14) -179.5811 -DE/DX = 0.0 ! ! D17 D(18,3,4,5) 177.3212 -DE/DX = 0.0 ! ! D18 D(18,3,4,14) -2.5524 -DE/DX = 0.0 ! ! D19 D(2,3,18,19) -25.9924 -DE/DX = 0.0 ! ! D20 D(2,3,18,20) -156.9813 -DE/DX = 0.0 ! ! D21 D(4,3,18,19) 156.9813 -DE/DX = 0.0 ! ! D22 D(4,3,18,20) 25.9924 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.244 -DE/DX = 0.0 ! ! D24 D(3,4,5,13) 179.7509 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 179.6292 -DE/DX = 0.0 ! ! D26 D(14,4,5,13) -0.376 -DE/DX = 0.0 ! ! D27 D(3,4,14,15) 178.7255 -DE/DX = 0.0 ! ! D28 D(3,4,14,16) -61.622 -DE/DX = 0.0 ! ! D29 D(3,4,14,17) 58.5423 -DE/DX = 0.0 ! ! D30 D(5,4,14,15) -1.146 -DE/DX = 0.0 ! ! D31 D(5,4,14,16) 118.5065 -DE/DX = 0.0 ! ! D32 D(5,4,14,17) -121.3291 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) 0.1878 -DE/DX = 0.0 ! ! D34 D(4,5,6,9) -178.4048 -DE/DX = 0.0 ! ! D35 D(13,5,6,7) -179.807 -DE/DX = 0.0 ! ! D36 D(13,5,6,9) 1.6003 -DE/DX = 0.0 ! ! D37 D(5,6,7,2) -0.1878 -DE/DX = 0.0 ! ! D38 D(5,6,7,8) 179.807 -DE/DX = 0.0 ! ! D39 D(9,6,7,2) 178.4048 -DE/DX = 0.0 ! ! D40 D(9,6,7,8) -1.6003 -DE/DX = 0.0 ! ! D41 D(5,6,9,10) 89.2691 -DE/DX = 0.0 ! ! D42 D(5,6,9,11) -150.9958 -DE/DX = 0.0 ! ! D43 D(5,6,9,12) -30.4659 -DE/DX = 0.0 ! ! D44 D(7,6,9,10) -89.2691 -DE/DX = 0.0 ! ! D45 D(7,6,9,11) 30.4659 -DE/DX = 0.0 ! ! D46 D(7,6,9,12) 150.9958 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000137 0.000199 0.000018 2 6 0 -0.000056 0.000248 1.506828 3 6 0 1.213197 0.000013 2.216646 4 6 0 1.203282 0.008967 3.622223 5 6 0 -0.019747 0.011741 4.287567 6 6 0 -1.237231 0.010970 3.610522 7 6 0 -1.196988 0.003211 2.218050 8 1 0 -2.129167 -0.000785 1.660904 9 6 0 -2.548469 0.049930 4.356257 10 1 0 -2.875777 1.079256 4.538203 11 1 0 -3.341654 -0.447110 3.793706 12 1 0 -2.468529 -0.440783 5.328607 13 1 0 -0.017232 0.014518 5.373556 14 6 0 2.498410 0.018303 4.392310 15 1 0 2.311685 0.047192 5.466031 16 1 0 3.102246 -0.875559 4.193011 17 1 0 3.114337 0.886891 4.136870 18 7 0 2.432940 0.053894 1.522575 19 1 0 2.405473 -0.311805 0.582220 20 1 0 3.228475 -0.305842 2.029006 21 1 0 0.531116 0.868173 -0.404272 22 1 0 0.482926 -0.894539 -0.411592 23 1 0 -1.018576 0.023061 -0.388362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506810 0.000000 3 C 2.526978 1.405641 0.000000 4 C 3.816892 2.433720 1.405641 0.000000 5 C 4.287610 2.780833 2.410188 1.392298 0.000000 6 C 3.816577 2.440542 2.819151 2.440542 1.393075 7 C 2.520343 1.392298 2.410188 2.780833 2.380939 8 H 2.700243 2.134679 3.388252 3.866793 3.368853 9 C 5.047107 3.823103 4.327882 3.823103 2.529942 10 H 5.479853 4.315468 4.824324 4.315468 3.059299 11 H 5.075224 4.073846 4.840838 4.570980 3.389618 12 H 5.889082 4.570980 4.840838 4.073846 2.699088 13 H 5.373585 3.866793 3.388252 2.134679 1.085995 14 C 5.053246 3.816892 2.526978 1.506810 2.520343 15 H 5.934984 4.584937 3.430366 2.151662 2.612587 16 H 5.288944 4.196058 2.870741 2.171233 3.247012 17 H 5.253544 4.171655 2.843967 2.165120 3.257465 18 N 2.870702 2.433639 1.404425 2.433639 3.696300 19 H 2.494648 2.595929 2.046973 3.284779 4.440268 20 H 3.825493 3.284779 2.046973 2.595929 3.968993 21 H 1.095016 2.165120 2.843967 4.171655 4.801071 22 H 1.096963 2.171233 2.870741 4.196058 4.812081 23 H 1.090220 2.151662 3.430366 4.584937 4.781433 6 7 8 9 10 6 C 0.000000 7 C 1.393075 0.000000 8 H 2.143991 1.085995 0.000000 9 C 1.508967 2.529942 2.728243 0.000000 10 H 2.164869 3.059299 3.162715 1.095329 0.000000 11 H 2.161479 2.699088 2.493627 1.092087 1.760996 12 H 2.161479 3.389618 3.709557 1.092087 1.760996 13 H 2.143991 3.368853 4.271334 2.728243 3.162715 14 C 3.816577 4.287610 5.373585 5.047107 5.479853 15 H 4.004876 4.781433 5.848287 4.985248 5.369896 16 H 4.467247 4.812081 5.877456 5.728330 6.298986 17 H 4.469947 4.801071 5.866235 5.728525 6.006625 18 N 4.222739 3.696300 4.564532 5.730987 6.190950 19 H 4.748062 3.968993 4.671537 6.238249 6.743624 20 H 4.748062 4.440268 5.378930 6.238249 6.743624 21 H 4.469947 3.257465 3.478096 5.728525 6.006625 22 H 4.467247 3.247012 3.452111 5.728330 6.298986 23 H 4.004876 2.612587 2.330981 4.985248 5.369896 11 12 13 14 15 11 H 0.000000 12 H 1.765873 0.000000 13 H 3.709557 2.493627 0.000000 14 C 5.889082 5.075224 2.700243 0.000000 15 H 5.916185 4.807021 2.330981 1.090220 0.000000 16 H 6.470461 5.701943 3.452111 1.096963 1.759840 17 H 6.601299 5.861002 3.478096 1.095016 1.765224 18 N 6.225350 6.225350 4.564532 2.870702 3.945326 19 H 6.584940 6.804464 5.378930 3.825493 4.897886 20 H 6.804464 6.584940 4.671537 2.494648 3.574672 21 H 5.861002 6.601299 5.866235 5.253544 6.189095 22 H 5.701943 6.470461 5.877456 5.288944 6.227172 23 H 4.807021 5.916185 5.848287 5.934984 6.735365 16 17 18 19 20 16 H 0.000000 17 H 1.763386 0.000000 18 N 2.905698 2.827141 0.000000 19 H 3.720366 3.817709 1.009335 0.000000 20 H 2.241300 2.424609 1.009335 1.664500 0.000000 21 H 5.548543 5.224496 2.827141 2.424609 3.817709 22 H 5.297506 5.548543 2.905698 2.241300 3.720366 23 H 6.227172 6.189095 3.945326 3.574672 4.897886 21 22 23 21 H 0.000000 22 H 1.763386 0.000000 23 H 1.765224 1.759840 0.000000 Stoichiometry C9H13N Framework group CS[SG(C3HN),X(C6H12)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002909 1.128808 2.526623 2 6 0 -0.003269 0.383851 1.216860 3 6 0 -0.006414 1.087461 0.000000 4 6 0 -0.003269 0.383851 -1.216860 5 6 0 -0.003269 -1.008196 -1.190469 6 6 0 -0.001266 -1.731685 0.000000 7 6 0 -0.003269 -1.008196 1.190469 8 1 0 -0.004981 -1.542971 2.135667 9 6 0 0.034585 -3.240226 0.000000 10 1 0 1.063143 -3.616809 0.000000 11 1 0 -0.460141 -3.650499 0.882936 12 1 0 -0.460141 -3.650499 -0.882936 13 1 0 -0.004981 -1.542971 -2.135667 14 6 0 0.002909 1.128808 -2.526623 15 1 0 0.027356 0.435554 -3.367683 16 1 0 -0.890110 1.754052 -2.648753 17 1 0 0.872558 1.788687 -2.612248 18 7 0 0.050360 2.490739 0.000000 19 1 0 -0.311450 2.932566 0.832250 20 1 0 -0.311450 2.932566 -0.832250 21 1 0 0.872558 1.788687 2.612248 22 1 0 -0.890110 1.754052 2.648753 23 1 0 0.027356 0.435554 3.367683 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7389938 1.2580912 0.7405392 ********************************************************************** 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') Virtual (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.31809 -10.20102 -10.16973 -10.16971 -10.16764 Alpha occ. eigenvalues -- -10.16764 -10.16339 -10.15839 -10.15729 -10.15725 Alpha occ. eigenvalues -- -0.92098 -0.84172 -0.78190 -0.76456 -0.70170 Alpha occ. eigenvalues -- -0.67806 -0.66858 -0.58342 -0.56790 -0.51924 Alpha occ. eigenvalues -- -0.51132 -0.44820 -0.44001 -0.43243 -0.41650 Alpha occ. eigenvalues -- -0.41631 -0.40938 -0.40285 -0.40258 -0.38793 Alpha occ. eigenvalues -- -0.36652 -0.35324 -0.33922 -0.33147 -0.30268 Alpha occ. eigenvalues -- -0.23618 -0.19965 Alpha virt. eigenvalues -- -0.00550 -0.00283 0.00853 0.01360 0.01389 Alpha virt. eigenvalues -- 0.03279 0.03457 0.04239 0.05011 0.06044 Alpha virt. eigenvalues -- 0.06080 0.06434 0.06592 0.07884 0.07975 Alpha virt. eigenvalues -- 0.09445 0.09492 0.10228 0.10362 0.11866 Alpha virt. eigenvalues -- 0.12143 0.12835 0.14072 0.14339 0.14880 Alpha virt. eigenvalues -- 0.15324 0.16204 0.16481 0.16790 0.17272 Alpha virt. eigenvalues -- 0.17632 0.18102 0.18589 0.19573 0.19937 Alpha virt. eigenvalues -- 0.20480 0.20853 0.21535 0.22032 0.22239 Alpha virt. eigenvalues -- 0.22784 0.23274 0.23525 0.23841 0.24476 Alpha virt. eigenvalues -- 0.25098 0.25402 0.26032 0.27399 0.27787 Alpha virt. eigenvalues -- 0.28053 0.28656 0.28953 0.30054 0.30286 Alpha virt. eigenvalues -- 0.31662 0.32145 0.33257 0.33927 0.37248 Alpha virt. eigenvalues -- 0.37488 0.38377 0.40205 0.41480 0.42310 Alpha virt. eigenvalues -- 0.45040 0.45370 0.45729 0.49145 0.49146 Alpha virt. eigenvalues -- 0.50770 0.53048 0.53129 0.53547 0.53610 Alpha virt. eigenvalues -- 0.54874 0.56178 0.56699 0.57099 0.58094 Alpha virt. eigenvalues -- 0.58369 0.59004 0.60374 0.60755 0.61338 Alpha virt. eigenvalues -- 0.62638 0.63089 0.63666 0.64365 0.64569 Alpha virt. eigenvalues -- 0.66167 0.66890 0.66961 0.67549 0.68033 Alpha virt. eigenvalues -- 0.69962 0.70472 0.72320 0.72748 0.73898 Alpha virt. eigenvalues -- 0.74324 0.74768 0.74772 0.75705 0.79551 Alpha virt. eigenvalues -- 0.79785 0.81088 0.82900 0.83509 0.84480 Alpha virt. eigenvalues -- 0.85565 0.85953 0.86546 0.87628 0.89160 Alpha virt. eigenvalues -- 0.89615 0.90802 0.94905 0.95221 0.96626 Alpha virt. eigenvalues -- 0.97321 0.99685 1.00009 1.02001 1.02753 Alpha virt. eigenvalues -- 1.04138 1.08717 1.09918 1.11288 1.11958 Alpha virt. eigenvalues -- 1.14347 1.14780 1.16338 1.17501 1.20043 Alpha virt. eigenvalues -- 1.21931 1.22036 1.23248 1.24510 1.26410 Alpha virt. eigenvalues -- 1.27582 1.30311 1.32331 1.33569 1.34548 Alpha virt. eigenvalues -- 1.35773 1.36710 1.37511 1.39625 1.41716 Alpha virt. eigenvalues -- 1.41721 1.42358 1.44992 1.45802 1.47571 Alpha virt. eigenvalues -- 1.48194 1.51401 1.55529 1.58139 1.60455 Alpha virt. eigenvalues -- 1.61508 1.64173 1.67362 1.71756 1.72331 Alpha virt. eigenvalues -- 1.77326 1.77403 1.78302 1.81382 1.83281 Alpha virt. eigenvalues -- 1.84715 1.85473 1.86660 1.88763 1.92898 Alpha virt. eigenvalues -- 1.94460 1.95601 1.97715 1.98355 2.00494 Alpha virt. eigenvalues -- 2.01166 2.06062 2.08897 2.18209 2.19148 Alpha virt. eigenvalues -- 2.20091 2.22541 2.25108 2.25712 2.29240 Alpha virt. eigenvalues -- 2.32571 2.33273 2.34342 2.34694 2.36461 Alpha virt. eigenvalues -- 2.36684 2.37432 2.37939 2.40535 2.44204 Alpha virt. eigenvalues -- 2.45089 2.46482 2.57971 2.61180 2.61466 Alpha virt. eigenvalues -- 2.62196 2.64889 2.65579 2.68866 2.70651 Alpha virt. eigenvalues -- 2.70803 2.73814 2.76044 2.76696 2.78999 Alpha virt. eigenvalues -- 2.81326 2.82183 2.84855 2.90456 2.92377 Alpha virt. eigenvalues -- 2.92507 2.94742 2.95705 2.98285 3.02977 Alpha virt. eigenvalues -- 3.10254 3.10890 3.15213 3.16625 3.18003 Alpha virt. eigenvalues -- 3.18814 3.20076 3.21032 3.23560 3.24457 Alpha virt. eigenvalues -- 3.28568 3.29280 3.30837 3.31869 3.33617 Alpha virt. eigenvalues -- 3.35434 3.38686 3.41694 3.41917 3.43678 Alpha virt. eigenvalues -- 3.44772 3.48701 3.49863 3.50221 3.51337 Alpha virt. eigenvalues -- 3.52344 3.52761 3.55125 3.56097 3.61701 Alpha virt. eigenvalues -- 3.61712 3.65052 3.66392 3.67855 3.68457 Alpha virt. eigenvalues -- 3.70384 3.72878 3.74262 3.76773 3.77316 Alpha virt. eigenvalues -- 3.80228 3.82172 3.85036 3.88361 3.90746 Alpha virt. eigenvalues -- 3.94030 3.97814 3.99398 4.01223 4.05661 Alpha virt. eigenvalues -- 4.11762 4.12525 4.17304 4.18636 4.20698 Alpha virt. eigenvalues -- 4.21702 4.21969 4.22496 4.29188 4.32049 Alpha virt. eigenvalues -- 4.36791 4.37726 4.45369 4.64468 4.71130 Alpha virt. eigenvalues -- 4.86966 4.89585 4.92500 5.02479 5.06846 Alpha virt. eigenvalues -- 5.11681 5.13347 5.32918 5.39900 5.40540 Alpha virt. eigenvalues -- 23.66056 23.93930 23.95795 24.02023 24.15944 Alpha virt. eigenvalues -- 24.17818 24.20551 24.20886 24.32232 35.74597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.609435 0.058156 -0.422648 -0.092099 0.068579 -0.034905 2 C 0.058156 6.263047 -0.618487 -0.402497 0.672044 -0.311096 3 C -0.422648 -0.618487 12.051233 -0.618487 -2.196951 0.551752 4 C -0.092099 -0.402497 -0.618487 6.263047 0.169308 -0.311096 5 C 0.068579 0.672044 -2.196951 0.169308 8.672744 0.162221 6 C -0.034905 -0.311096 0.551752 -0.311096 0.162221 5.962081 7 C 0.083750 0.169308 -2.196951 0.672044 -1.478354 0.162221 8 H 0.004876 -0.021992 0.034634 -0.014219 0.059677 0.009260 9 C -0.037019 0.045391 0.218626 0.045391 -0.157336 -0.293393 10 H 0.000320 0.010787 0.011115 0.010787 -0.021310 -0.035268 11 H -0.000523 0.011938 0.001297 -0.008884 0.004395 -0.075467 12 H -0.000153 -0.008884 0.001297 0.011938 -0.003110 -0.075467 13 H -0.001968 -0.014219 0.034634 -0.021992 0.251785 0.009260 14 C -0.030894 -0.092099 -0.422648 0.058156 0.083750 -0.034905 15 H 0.000080 0.000314 0.061178 -0.085645 -0.068961 0.028800 16 H 0.000993 0.008315 0.017899 -0.061607 0.008373 -0.005779 17 H -0.001091 -0.009556 -0.154694 0.029081 0.043373 -0.001514 18 N 0.014897 0.030709 -0.208621 0.030709 0.077803 -0.041724 19 H -0.035372 -0.027022 0.030434 0.010089 -0.019833 0.001177 20 H 0.014757 0.010089 0.030434 -0.027022 0.011271 0.001177 21 H 0.443707 0.029081 -0.154694 -0.009556 0.008290 -0.001514 22 H 0.380422 -0.061607 0.017899 0.008315 -0.001797 -0.005779 23 H 0.427972 -0.085645 0.061178 0.000314 0.006535 0.028800 7 8 9 10 11 12 1 C 0.083750 0.004876 -0.037019 0.000320 -0.000523 -0.000153 2 C 0.169308 -0.021992 0.045391 0.010787 0.011938 -0.008884 3 C -2.196951 0.034634 0.218626 0.011115 0.001297 0.001297 4 C 0.672044 -0.014219 0.045391 0.010787 -0.008884 0.011938 5 C -1.478354 0.059677 -0.157336 -0.021310 0.004395 -0.003110 6 C 0.162221 0.009260 -0.293393 -0.035268 -0.075467 -0.075467 7 C 8.672744 0.251785 -0.157336 -0.021310 -0.003110 0.004395 8 H 0.251785 0.605722 -0.004617 0.000896 0.003573 -0.000149 9 C -0.157336 -0.004617 5.558046 0.396657 0.436199 0.436199 10 H -0.021310 0.000896 0.396657 0.583303 -0.035340 -0.035340 11 H -0.003110 0.003573 0.436199 -0.035340 0.575360 -0.025828 12 H 0.004395 -0.000149 0.436199 -0.035340 -0.025828 0.575360 13 H 0.059677 -0.000587 -0.004617 0.000896 -0.000149 0.003573 14 C 0.068579 -0.001968 -0.037019 0.000320 -0.000153 -0.000523 15 H 0.006535 -0.000001 -0.000555 -0.000007 0.000003 0.000004 16 H -0.001797 -0.000003 0.001613 0.000003 -0.000001 -0.000007 17 H 0.008290 -0.000004 -0.001221 -0.000004 0.000000 0.000005 18 N 0.077803 -0.001031 0.003656 0.000021 -0.000055 -0.000055 19 H 0.011271 -0.000062 0.000508 0.000001 0.000000 -0.000001 20 H -0.019833 0.000037 0.000508 0.000001 -0.000001 0.000000 21 H 0.043373 0.000143 -0.001221 -0.000004 0.000005 0.000000 22 H 0.008373 0.000336 0.001613 0.000003 -0.000007 -0.000001 23 H -0.068961 0.005930 -0.000555 -0.000007 0.000004 0.000003 13 14 15 16 17 18 1 C -0.001968 -0.030894 0.000080 0.000993 -0.001091 0.014897 2 C -0.014219 -0.092099 0.000314 0.008315 -0.009556 0.030709 3 C 0.034634 -0.422648 0.061178 0.017899 -0.154694 -0.208621 4 C -0.021992 0.058156 -0.085645 -0.061607 0.029081 0.030709 5 C 0.251785 0.083750 -0.068961 0.008373 0.043373 0.077803 6 C 0.009260 -0.034905 0.028800 -0.005779 -0.001514 -0.041724 7 C 0.059677 0.068579 0.006535 -0.001797 0.008290 0.077803 8 H -0.000587 -0.001968 -0.000001 -0.000003 -0.000004 -0.001031 9 C -0.004617 -0.037019 -0.000555 0.001613 -0.001221 0.003656 10 H 0.000896 0.000320 -0.000007 0.000003 -0.000004 0.000021 11 H -0.000149 -0.000153 0.000003 -0.000001 0.000000 -0.000055 12 H 0.003573 -0.000523 0.000004 -0.000007 0.000005 -0.000055 13 H 0.605722 0.004876 0.005930 0.000336 0.000143 -0.001031 14 C 0.004876 5.609435 0.427972 0.380422 0.443707 0.014897 15 H 0.005930 0.427972 0.550679 -0.023972 -0.020895 -0.000940 16 H 0.000336 0.380422 -0.023972 0.598813 -0.047532 -0.005668 17 H 0.000143 0.443707 -0.020895 -0.047532 0.557106 0.013895 18 N -0.001031 0.014897 -0.000940 -0.005668 0.013895 6.789176 19 H 0.000037 0.014757 -0.000016 0.000184 0.000038 0.360484 20 H -0.000062 -0.035372 -0.000023 0.007554 -0.005287 0.360484 21 H -0.000004 -0.001091 0.000001 0.000000 -0.000012 0.013895 22 H -0.000003 0.000993 -0.000001 -0.000005 0.000000 -0.005668 23 H -0.000001 0.000080 0.000000 -0.000001 0.000001 -0.000940 19 20 21 22 23 1 C -0.035372 0.014757 0.443707 0.380422 0.427972 2 C -0.027022 0.010089 0.029081 -0.061607 -0.085645 3 C 0.030434 0.030434 -0.154694 0.017899 0.061178 4 C 0.010089 -0.027022 -0.009556 0.008315 0.000314 5 C -0.019833 0.011271 0.008290 -0.001797 0.006535 6 C 0.001177 0.001177 -0.001514 -0.005779 0.028800 7 C 0.011271 -0.019833 0.043373 0.008373 -0.068961 8 H -0.000062 0.000037 0.000143 0.000336 0.005930 9 C 0.000508 0.000508 -0.001221 0.001613 -0.000555 10 H 0.000001 0.000001 -0.000004 0.000003 -0.000007 11 H 0.000000 -0.000001 0.000005 -0.000007 0.000004 12 H -0.000001 0.000000 0.000000 -0.000001 0.000003 13 H 0.000037 -0.000062 -0.000004 -0.000003 -0.000001 14 C 0.014757 -0.035372 -0.001091 0.000993 0.000080 15 H -0.000016 -0.000023 0.000001 -0.000001 0.000000 16 H 0.000184 0.007554 0.000000 -0.000005 -0.000001 17 H 0.000038 -0.005287 -0.000012 0.000000 0.000001 18 N 0.360484 0.360484 0.013895 -0.005668 -0.000940 19 H 0.469549 -0.034733 -0.005287 0.007554 -0.000023 20 H -0.034733 0.469549 0.000038 0.000184 -0.000016 21 H -0.005287 0.000038 0.557106 -0.047532 -0.020895 22 H 0.007554 0.000184 -0.047532 0.598813 -0.023972 23 H -0.000023 -0.000016 -0.020895 -0.023972 0.550679 Mulliken charges: 1 1 C -0.451270 2 C 0.343929 3 C -0.129426 4 C 0.343929 5 C -0.352495 6 C 0.311157 7 C -0.352495 8 H 0.067764 9 C -0.449517 10 H 0.133483 11 H 0.116745 12 H 0.116745 13 H 0.067764 14 C -0.451270 15 H 0.119519 16 H 0.121866 17 H 0.146173 18 N -0.522694 19 H 0.216267 20 H 0.216267 21 H 0.146173 22 H 0.121866 23 H 0.119519 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063711 2 C 0.343929 3 C -0.129426 4 C 0.343929 5 C -0.284731 6 C 0.311157 7 C -0.284731 9 C -0.082545 14 C -0.063711 18 N -0.090160 Electronic spatial extent (au): = 1612.1355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8647 Y= 1.0859 Z= 0.0000 Tot= 1.3881 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8345 YY= -56.4930 ZZ= -57.1217 XY= -3.3191 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0181 YY= 3.3234 ZZ= 2.6947 XY= -3.3191 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1948 YYY= 17.8237 ZZZ= 0.0000 XYY= -10.3865 XXY= 2.1794 XXZ= 0.0000 XZZ= -0.5767 YZZ= 3.8210 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -98.3465 YYYY= -1178.1386 ZZZZ= -918.3135 XXXY= 0.2623 XXXZ= 0.0000 YYYX= -28.1755 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -225.6272 XXZZ= -176.5609 YYZZ= -340.2527 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.0915 N-N= 5.149462836178D+02 E-N=-1.971218465515D+03 KE= 4.038251478298D+02 Symmetry A' KE= 2.793093638316D+02 Symmetry A" KE= 1.245157839982D+02 B after Tr= 0.000017 -0.000093 -0.000009 Rot= 1.000000 -0.000024 0.000000 -0.000042 Ang= -0.01 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 C,6,B8,5,A7,4,D6,0 H,9,B9,6,A8,5,D7,0 H,9,B10,6,A9,5,D8,0 H,9,B11,6,A10,5,D9,0 H,5,B12,6,A11,7,D10,0 C,4,B13,5,A12,6,D11,0 H,14,B14,4,A13,5,D12,0 H,14,B15,4,A14,5,D13,0 H,14,B16,4,A15,5,D14,0 N,3,B17,4,A16,5,D15,0 H,18,B18,3,A17,4,D16,0 H,18,B19,3,A18,4,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.50681001 B2=1.40564053 B3=1.40564053 B4=1.39229755 B5=1.39307481 B6=1.39229755 B7=1.08599533 B8=1.50896721 B9=1.0953294 B10=1.09208726 B11=1.09208726 B12=1.08599533 B13=1.50681001 B14=1.09021987 B15=1.09696337 B16=1.09501632 B17=1.40442543 B18=1.00933542 B19=1.00933542 B20=1.09501632 B21=1.09696337 B22=1.09021987 A1=120.33298747 A2=119.92500751 A3=118.95106686 A4=122.37454681 A5=118.95106686 A6=118.41424089 A7=121.28090799 A8=111.47041882 A9=111.39581294 A10=111.39581294 A11=119.21121211 A12=120.71582335 A13=110.87250183 A14=112.03851092 A15=111.66366186 A16=120.0041054 A17=115.01735271 A18=115.01735271 A19=111.66366186 A20=112.03851092 A21=110.87250183 D1=179.581113 D2=0.29257361 D3=-0.24402887 D4=-0.29257361 D5=-179.7508532 D6=-178.4048121 D7=89.26912782 D8=-150.99582233 D9=-30.46592204 D10=-179.80704404 D11=179.62915912 D12=-1.1459603 D13=118.50654988 D14=-121.32909099 D15=177.32124033 D16=156.98133586 D17=25.99236538 D18=-58.5423444 D19=61.62201473 D20=-178.72547508 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\C9H13N1\CESCHWARZ\05-Au g-2019\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C9H13N\\0 ,1\C,-0.0001369281,0.0000901001,0.0000181033\C,-0.0000559179,0.0001390 435,1.5068281069\C,1.2131974864,-0.0000957857,2.2166459765\C,1.2032824 793,0.0088584092,3.6222230115\C,-0.0197471706,0.0116326983,4.287567478 1\C,-1.2372309698,0.0108617267,3.6105224115\C,-1.1969879315,0.00310243 55,2.2180506133\H,-2.1291669582,-0.0008933931,1.6609041738\C,-2.548468 6457,0.0498215068,4.3562569008\H,-2.8757772065,1.079147119,4.538203019 5\H,-3.3416541494,-0.4472182937,3.7937066551\H,-2.4685289522,-0.440891 6462,5.3286070601\H,-0.0172317804,0.0144096466,5.3735563458\C,2.498410 0061,0.0181945207,4.3923099688\H,2.3116850347,0.0470831686,5.466031808 9\H,3.1022466144,-0.8756679167,4.1930113649\H,3.1143370504,0.886782701 1,4.1368707706\N,2.4329406913,0.0537852607,1.5225752673\H,2.4054735186 ,-0.3119137586,0.5822201402\H,3.2284753698,-0.3059503038,2.029006785\H ,0.5311165383,0.8680647375,-0.404272038\H,0.482926655,-0.8946474562,-0 .4115920521\H,-1.018575766,0.0229521662,-0.3883618887\\Version=EM64L-G 09RevD.01\State=1-A'\HF=-405.6789875\RMSD=3.246e-09\RMSF=4.114e-05\Dip ole=0.3713347,-0.3410675,-0.2098272\Quadrupole=2.3565013,-4.4640171,2. 1075159,-2.1458592,-0.1919915,1.2473259\PG=CS [SG(C3H1N1),X(C6H12)]\\@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 12 minutes 34.5 seconds. File lengths (MBytes): RWF= 74 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Mon Aug 5 13:08:20 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=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-13362/402076/Gau-5721.chk" ------ C9H13N ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0001371613,0.0001988136,0.000017786 C,0,-0.0000561512,0.000247757,1.5068277896 C,0,1.2131972531,0.0000129278,2.2166456592 C,0,1.203282246,0.0089671227,3.6222226942 C,0,-0.0197474039,0.0117414118,4.2875671608 C,0,-1.237231203,0.0109704401,3.6105220942 C,0,-1.1969881648,0.003211149,2.218050296 H,0,-2.1291671915,-0.0007846796,1.6609038565 C,0,-2.548468879,0.0499302202,4.3562565835 H,0,-2.8757774398,1.0792558324,4.5382027023 H,0,-3.3416543826,-0.4471095802,3.7937063378 H,0,-2.4685291855,-0.4407829327,5.3286067428 H,0,-0.0172320136,0.01451836,5.3735560285 C,0,2.4984097729,0.0183032342,4.3923096515 H,0,2.3116848015,0.0471918821,5.4660314916 H,0,3.1022463812,-0.8755592032,4.1930110476 H,0,3.1143368171,0.8868914146,4.1368704533 N,0,2.432940458,0.0538939741,1.52257495 H,0,2.4054732854,-0.3118050451,0.5822198229 H,0,3.2284751365,-0.3058415904,2.0290064678 H,0,0.531116305,0.868173451,-0.4042723552 H,0,0.4829264217,-0.8945387427,-0.4115923694 H,0,-1.0185759992,0.0230608796,-0.388362206 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5068 calculate D2E/DX2 analytically ! ! R2 R(1,21) 1.095 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.097 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0902 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4056 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3923 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4056 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.4044 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3923 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.5068 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3931 calculate D2E/DX2 analytically ! ! R12 R(5,13) 1.086 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3931 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.509 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.086 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0953 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.0921 calculate D2E/DX2 analytically ! ! R18 R(9,12) 1.0921 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0902 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.097 calculate D2E/DX2 analytically ! ! R21 R(14,17) 1.095 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.0093 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.0093 calculate D2E/DX2 analytically ! ! A1 A(2,1,21) 111.6637 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 112.0385 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 110.8725 calculate D2E/DX2 analytically ! ! A4 A(21,1,22) 107.1185 calculate D2E/DX2 analytically ! ! A5 A(21,1,23) 107.762 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 107.1458 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.333 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.7158 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.9511 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.925 calculate D2E/DX2 analytically ! ! A11 A(2,3,18) 120.0041 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 120.0041 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.9511 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 120.333 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 120.7158 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 122.3745 calculate D2E/DX2 analytically ! ! A17 A(4,5,13) 118.4142 calculate D2E/DX2 analytically ! ! A18 A(6,5,13) 119.2112 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 117.4228 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 121.2809 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 121.2809 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 122.3745 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 118.4142 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.2112 calculate D2E/DX2 analytically ! ! A25 A(6,9,10) 111.4704 calculate D2E/DX2 analytically ! ! A26 A(6,9,11) 111.3958 calculate D2E/DX2 analytically ! ! A27 A(6,9,12) 111.3958 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 107.2315 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 107.2315 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 107.8964 calculate D2E/DX2 analytically ! ! A31 A(4,14,15) 110.8725 calculate D2E/DX2 analytically ! ! A32 A(4,14,16) 112.0385 calculate D2E/DX2 analytically ! ! A33 A(4,14,17) 111.6637 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 107.1458 calculate D2E/DX2 analytically ! ! A35 A(15,14,17) 107.762 calculate D2E/DX2 analytically ! ! A36 A(16,14,17) 107.1185 calculate D2E/DX2 analytically ! ! A37 A(3,18,19) 115.0174 calculate D2E/DX2 analytically ! ! A38 A(3,18,20) 115.0174 calculate D2E/DX2 analytically ! ! A39 A(19,18,20) 111.0863 calculate D2E/DX2 analytically ! ! D1 D(21,1,2,3) -58.5423 calculate D2E/DX2 analytically ! ! D2 D(21,1,2,7) 121.3291 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,3) 61.622 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,7) -118.5065 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,3) -178.7255 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,7) 1.146 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 179.5811 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,18) 2.5524 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) -0.2926 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,18) -177.3212 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) -179.6292 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) 0.376 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) 0.244 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) -179.7509 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.2926 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,14) -179.5811 calculate D2E/DX2 analytically ! ! D17 D(18,3,4,5) 177.3212 calculate D2E/DX2 analytically ! ! D18 D(18,3,4,14) -2.5524 calculate D2E/DX2 analytically ! ! D19 D(2,3,18,19) -25.9924 calculate D2E/DX2 analytically ! ! D20 D(2,3,18,20) -156.9813 calculate D2E/DX2 analytically ! ! D21 D(4,3,18,19) 156.9813 calculate D2E/DX2 analytically ! ! D22 D(4,3,18,20) 25.9924 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.244 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,13) 179.7509 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 179.6292 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,13) -0.376 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,15) 178.7255 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,16) -61.622 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,17) 58.5423 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,15) -1.146 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,16) 118.5065 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,17) -121.3291 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,7) 0.1878 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,9) -178.4048 calculate D2E/DX2 analytically ! ! D35 D(13,5,6,7) -179.807 calculate D2E/DX2 analytically ! ! D36 D(13,5,6,9) 1.6003 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,2) -0.1878 calculate D2E/DX2 analytically ! ! D38 D(5,6,7,8) 179.807 calculate D2E/DX2 analytically ! ! D39 D(9,6,7,2) 178.4048 calculate D2E/DX2 analytically ! ! D40 D(9,6,7,8) -1.6003 calculate D2E/DX2 analytically ! ! D41 D(5,6,9,10) 89.2691 calculate D2E/DX2 analytically ! ! D42 D(5,6,9,11) -150.9958 calculate D2E/DX2 analytically ! ! D43 D(5,6,9,12) -30.4659 calculate D2E/DX2 analytically ! ! D44 D(7,6,9,10) -89.2691 calculate D2E/DX2 analytically ! ! D45 D(7,6,9,11) 30.4659 calculate D2E/DX2 analytically ! ! D46 D(7,6,9,12) 150.9958 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 -0.000137 0.000199 0.000018 2 6 0 -0.000056 0.000248 1.506828 3 6 0 1.213197 0.000013 2.216646 4 6 0 1.203282 0.008967 3.622223 5 6 0 -0.019747 0.011741 4.287567 6 6 0 -1.237231 0.010970 3.610522 7 6 0 -1.196988 0.003211 2.218050 8 1 0 -2.129167 -0.000785 1.660904 9 6 0 -2.548469 0.049930 4.356257 10 1 0 -2.875777 1.079256 4.538203 11 1 0 -3.341654 -0.447110 3.793706 12 1 0 -2.468529 -0.440783 5.328607 13 1 0 -0.017232 0.014518 5.373556 14 6 0 2.498410 0.018303 4.392310 15 1 0 2.311685 0.047192 5.466031 16 1 0 3.102246 -0.875559 4.193011 17 1 0 3.114337 0.886891 4.136870 18 7 0 2.432940 0.053894 1.522575 19 1 0 2.405473 -0.311805 0.582220 20 1 0 3.228475 -0.305842 2.029006 21 1 0 0.531116 0.868173 -0.404272 22 1 0 0.482926 -0.894539 -0.411592 23 1 0 -1.018576 0.023061 -0.388362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506810 0.000000 3 C 2.526978 1.405641 0.000000 4 C 3.816892 2.433720 1.405641 0.000000 5 C 4.287610 2.780833 2.410188 1.392298 0.000000 6 C 3.816577 2.440542 2.819151 2.440542 1.393075 7 C 2.520343 1.392298 2.410188 2.780833 2.380939 8 H 2.700243 2.134679 3.388252 3.866793 3.368853 9 C 5.047107 3.823103 4.327882 3.823103 2.529942 10 H 5.479853 4.315468 4.824324 4.315468 3.059299 11 H 5.075224 4.073846 4.840838 4.570980 3.389618 12 H 5.889082 4.570980 4.840838 4.073846 2.699088 13 H 5.373585 3.866793 3.388252 2.134679 1.085995 14 C 5.053246 3.816892 2.526978 1.506810 2.520343 15 H 5.934984 4.584937 3.430366 2.151662 2.612587 16 H 5.288944 4.196058 2.870741 2.171233 3.247012 17 H 5.253544 4.171655 2.843967 2.165120 3.257465 18 N 2.870702 2.433639 1.404425 2.433639 3.696300 19 H 2.494648 2.595929 2.046973 3.284779 4.440268 20 H 3.825493 3.284779 2.046973 2.595929 3.968993 21 H 1.095016 2.165120 2.843967 4.171655 4.801071 22 H 1.096963 2.171233 2.870741 4.196058 4.812081 23 H 1.090220 2.151662 3.430366 4.584937 4.781433 6 7 8 9 10 6 C 0.000000 7 C 1.393075 0.000000 8 H 2.143991 1.085995 0.000000 9 C 1.508967 2.529942 2.728243 0.000000 10 H 2.164869 3.059299 3.162715 1.095329 0.000000 11 H 2.161479 2.699088 2.493627 1.092087 1.760996 12 H 2.161479 3.389618 3.709557 1.092087 1.760996 13 H 2.143991 3.368853 4.271334 2.728243 3.162715 14 C 3.816577 4.287610 5.373585 5.047107 5.479853 15 H 4.004876 4.781433 5.848287 4.985248 5.369896 16 H 4.467247 4.812081 5.877456 5.728330 6.298986 17 H 4.469947 4.801071 5.866235 5.728525 6.006625 18 N 4.222739 3.696300 4.564532 5.730987 6.190950 19 H 4.748062 3.968993 4.671537 6.238249 6.743624 20 H 4.748062 4.440268 5.378930 6.238249 6.743624 21 H 4.469947 3.257465 3.478096 5.728525 6.006625 22 H 4.467247 3.247012 3.452111 5.728330 6.298986 23 H 4.004876 2.612587 2.330981 4.985248 5.369896 11 12 13 14 15 11 H 0.000000 12 H 1.765873 0.000000 13 H 3.709557 2.493627 0.000000 14 C 5.889082 5.075224 2.700243 0.000000 15 H 5.916185 4.807021 2.330981 1.090220 0.000000 16 H 6.470461 5.701943 3.452111 1.096963 1.759840 17 H 6.601299 5.861002 3.478096 1.095016 1.765224 18 N 6.225350 6.225350 4.564532 2.870702 3.945326 19 H 6.584940 6.804464 5.378930 3.825493 4.897886 20 H 6.804464 6.584940 4.671537 2.494648 3.574672 21 H 5.861002 6.601299 5.866235 5.253544 6.189095 22 H 5.701943 6.470461 5.877456 5.288944 6.227172 23 H 4.807021 5.916185 5.848287 5.934984 6.735365 16 17 18 19 20 16 H 0.000000 17 H 1.763386 0.000000 18 N 2.905698 2.827141 0.000000 19 H 3.720366 3.817709 1.009335 0.000000 20 H 2.241300 2.424609 1.009335 1.664500 0.000000 21 H 5.548543 5.224496 2.827141 2.424609 3.817709 22 H 5.297506 5.548543 2.905698 2.241300 3.720366 23 H 6.227172 6.189095 3.945326 3.574672 4.897886 21 22 23 21 H 0.000000 22 H 1.763386 0.000000 23 H 1.765224 1.759840 0.000000 Stoichiometry C9H13N Framework group CS[SG(C3HN),X(C6H12)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002909 1.128808 2.526623 2 6 0 -0.003269 0.383851 1.216860 3 6 0 -0.006414 1.087461 0.000000 4 6 0 -0.003269 0.383851 -1.216860 5 6 0 -0.003269 -1.008196 -1.190469 6 6 0 -0.001266 -1.731685 0.000000 7 6 0 -0.003269 -1.008196 1.190469 8 1 0 -0.004981 -1.542971 2.135667 9 6 0 0.034585 -3.240226 0.000000 10 1 0 1.063143 -3.616809 0.000000 11 1 0 -0.460141 -3.650499 0.882936 12 1 0 -0.460141 -3.650499 -0.882936 13 1 0 -0.004981 -1.542971 -2.135667 14 6 0 0.002909 1.128808 -2.526623 15 1 0 0.027356 0.435554 -3.367683 16 1 0 -0.890110 1.754052 -2.648753 17 1 0 0.872558 1.788687 -2.612248 18 7 0 0.050360 2.490739 0.000000 19 1 0 -0.311450 2.932566 0.832250 20 1 0 -0.311450 2.932566 -0.832250 21 1 0 0.872558 1.788687 2.612248 22 1 0 -0.890110 1.754052 2.648753 23 1 0 0.027356 0.435554 3.367683 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7389938 1.2580912 0.7405392 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 212 symmetry adapted cartesian basis functions of A' symmetry. There are 156 symmetry adapted cartesian basis functions of A" symmetry. There are 198 symmetry adapted basis functions of A' symmetry. There are 150 symmetry adapted basis functions of A" symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.9462836178 Hartrees. NAtoms= 23 NActive= 23 NUniq= 14 SFac= 2.70D+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= 348 RedAO= T EigKep= 1.18D-06 NBF= 198 150 NBsUse= 347 1.00D-06 EigRej= 8.69D-07 NBFU= 197 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/402076/Gau-5721.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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') Virtual (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') 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) = -405.678987546 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 347 NBasis= 348 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 347 NOA= 37 NOB= 37 NVA= 310 NVB= 310 **** Warning!!: The largest alpha MO coefficient is 0.24589123D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 45. 45 vectors produced by pass 0 Test12= 2.55D-14 2.22D-09 XBig12= 1.67D+02 8.04D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.55D-14 2.22D-09 XBig12= 5.19D+01 1.56D+00. 45 vectors produced by pass 2 Test12= 2.55D-14 2.22D-09 XBig12= 1.02D+00 2.18D-01. 45 vectors produced by pass 3 Test12= 2.55D-14 2.22D-09 XBig12= 6.79D-03 1.06D-02. 45 vectors produced by pass 4 Test12= 2.55D-14 2.22D-09 XBig12= 4.03D-05 7.11D-04. 45 vectors produced by pass 5 Test12= 2.55D-14 2.22D-09 XBig12= 9.07D-08 3.83D-05. 20 vectors produced by pass 6 Test12= 2.55D-14 2.22D-09 XBig12= 1.50D-10 1.08D-06. 11 vectors produced by pass 7 Test12= 2.55D-14 2.22D-09 XBig12= 2.38D-12 3.46D-07. 9 vectors produced by pass 8 Test12= 2.55D-14 2.22D-09 XBig12= 4.29D-13 7.09D-08. 7 vectors produced by pass 9 Test12= 2.55D-14 2.22D-09 XBig12= 5.03D-15 9.90D-09. 2 vectors produced by pass 10 Test12= 2.55D-14 2.22D-09 XBig12= 4.48D-16 3.43D-09. 2 vectors produced by pass 11 Test12= 2.55D-14 2.22D-09 XBig12= 3.53D-16 2.75D-09. 2 vectors produced by pass 12 Test12= 2.55D-14 2.22D-09 XBig12= 4.98D-16 4.13D-09. 1 vectors produced by pass 13 Test12= 2.55D-14 2.22D-09 XBig12= 2.07D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 324 with 45 vectors. Isotropic polarizability for W= 0.000000 118.85 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') Virtual (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.31809 -10.20102 -10.16973 -10.16971 -10.16764 Alpha occ. eigenvalues -- -10.16764 -10.16339 -10.15839 -10.15729 -10.15725 Alpha occ. eigenvalues -- -0.92098 -0.84172 -0.78190 -0.76456 -0.70170 Alpha occ. eigenvalues -- -0.67806 -0.66858 -0.58342 -0.56790 -0.51924 Alpha occ. eigenvalues -- -0.51132 -0.44820 -0.44001 -0.43243 -0.41650 Alpha occ. eigenvalues -- -0.41631 -0.40938 -0.40285 -0.40258 -0.38793 Alpha occ. eigenvalues -- -0.36652 -0.35324 -0.33922 -0.33147 -0.30268 Alpha occ. eigenvalues -- -0.23618 -0.19965 Alpha virt. eigenvalues -- -0.00550 -0.00283 0.00853 0.01360 0.01389 Alpha virt. eigenvalues -- 0.03279 0.03457 0.04239 0.05011 0.06044 Alpha virt. eigenvalues -- 0.06080 0.06434 0.06592 0.07884 0.07975 Alpha virt. eigenvalues -- 0.09445 0.09492 0.10228 0.10362 0.11866 Alpha virt. eigenvalues -- 0.12143 0.12835 0.14072 0.14339 0.14880 Alpha virt. eigenvalues -- 0.15324 0.16204 0.16481 0.16790 0.17272 Alpha virt. eigenvalues -- 0.17632 0.18102 0.18589 0.19573 0.19937 Alpha virt. eigenvalues -- 0.20480 0.20853 0.21535 0.22032 0.22239 Alpha virt. eigenvalues -- 0.22784 0.23274 0.23525 0.23841 0.24476 Alpha virt. eigenvalues -- 0.25098 0.25402 0.26032 0.27399 0.27787 Alpha virt. eigenvalues -- 0.28053 0.28656 0.28953 0.30054 0.30286 Alpha virt. eigenvalues -- 0.31662 0.32145 0.33257 0.33927 0.37248 Alpha virt. eigenvalues -- 0.37488 0.38377 0.40205 0.41480 0.42310 Alpha virt. eigenvalues -- 0.45040 0.45370 0.45729 0.49145 0.49146 Alpha virt. eigenvalues -- 0.50770 0.53048 0.53129 0.53547 0.53610 Alpha virt. eigenvalues -- 0.54874 0.56178 0.56699 0.57099 0.58094 Alpha virt. eigenvalues -- 0.58369 0.59004 0.60374 0.60755 0.61338 Alpha virt. eigenvalues -- 0.62638 0.63089 0.63666 0.64365 0.64569 Alpha virt. eigenvalues -- 0.66167 0.66890 0.66961 0.67549 0.68033 Alpha virt. eigenvalues -- 0.69962 0.70472 0.72320 0.72748 0.73898 Alpha virt. eigenvalues -- 0.74324 0.74768 0.74772 0.75705 0.79551 Alpha virt. eigenvalues -- 0.79785 0.81088 0.82900 0.83509 0.84480 Alpha virt. eigenvalues -- 0.85565 0.85953 0.86546 0.87628 0.89160 Alpha virt. eigenvalues -- 0.89615 0.90802 0.94905 0.95221 0.96626 Alpha virt. eigenvalues -- 0.97321 0.99685 1.00009 1.02001 1.02753 Alpha virt. eigenvalues -- 1.04138 1.08717 1.09918 1.11288 1.11958 Alpha virt. eigenvalues -- 1.14347 1.14780 1.16338 1.17501 1.20043 Alpha virt. eigenvalues -- 1.21931 1.22036 1.23248 1.24510 1.26410 Alpha virt. eigenvalues -- 1.27582 1.30311 1.32331 1.33569 1.34548 Alpha virt. eigenvalues -- 1.35773 1.36710 1.37511 1.39625 1.41716 Alpha virt. eigenvalues -- 1.41721 1.42358 1.44992 1.45802 1.47571 Alpha virt. eigenvalues -- 1.48194 1.51401 1.55529 1.58139 1.60455 Alpha virt. eigenvalues -- 1.61508 1.64173 1.67362 1.71756 1.72331 Alpha virt. eigenvalues -- 1.77326 1.77403 1.78302 1.81382 1.83281 Alpha virt. eigenvalues -- 1.84715 1.85473 1.86660 1.88763 1.92898 Alpha virt. eigenvalues -- 1.94460 1.95601 1.97715 1.98355 2.00494 Alpha virt. eigenvalues -- 2.01166 2.06062 2.08897 2.18209 2.19148 Alpha virt. eigenvalues -- 2.20091 2.22541 2.25108 2.25712 2.29240 Alpha virt. eigenvalues -- 2.32571 2.33273 2.34342 2.34694 2.36461 Alpha virt. eigenvalues -- 2.36684 2.37432 2.37939 2.40535 2.44204 Alpha virt. eigenvalues -- 2.45089 2.46482 2.57971 2.61180 2.61466 Alpha virt. eigenvalues -- 2.62196 2.64889 2.65579 2.68866 2.70651 Alpha virt. eigenvalues -- 2.70803 2.73814 2.76044 2.76696 2.78999 Alpha virt. eigenvalues -- 2.81326 2.82183 2.84855 2.90456 2.92377 Alpha virt. eigenvalues -- 2.92507 2.94742 2.95705 2.98285 3.02977 Alpha virt. eigenvalues -- 3.10254 3.10890 3.15213 3.16625 3.18003 Alpha virt. eigenvalues -- 3.18814 3.20076 3.21032 3.23560 3.24457 Alpha virt. eigenvalues -- 3.28568 3.29280 3.30837 3.31869 3.33617 Alpha virt. eigenvalues -- 3.35434 3.38686 3.41694 3.41917 3.43678 Alpha virt. eigenvalues -- 3.44772 3.48701 3.49863 3.50221 3.51337 Alpha virt. eigenvalues -- 3.52344 3.52761 3.55125 3.56097 3.61701 Alpha virt. eigenvalues -- 3.61712 3.65052 3.66392 3.67855 3.68457 Alpha virt. eigenvalues -- 3.70384 3.72878 3.74262 3.76773 3.77316 Alpha virt. eigenvalues -- 3.80228 3.82172 3.85036 3.88361 3.90746 Alpha virt. eigenvalues -- 3.94030 3.97814 3.99398 4.01223 4.05661 Alpha virt. eigenvalues -- 4.11762 4.12525 4.17304 4.18636 4.20698 Alpha virt. eigenvalues -- 4.21702 4.21969 4.22496 4.29188 4.32049 Alpha virt. eigenvalues -- 4.36791 4.37726 4.45369 4.64468 4.71130 Alpha virt. eigenvalues -- 4.86966 4.89585 4.92500 5.02479 5.06846 Alpha virt. eigenvalues -- 5.11681 5.13347 5.32918 5.39900 5.40540 Alpha virt. eigenvalues -- 23.66056 23.93930 23.95795 24.02023 24.15944 Alpha virt. eigenvalues -- 24.17818 24.20551 24.20886 24.32232 35.74597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.609435 0.058156 -0.422648 -0.092099 0.068579 -0.034905 2 C 0.058156 6.263047 -0.618487 -0.402497 0.672044 -0.311096 3 C -0.422648 -0.618487 12.051233 -0.618487 -2.196951 0.551752 4 C -0.092099 -0.402497 -0.618487 6.263047 0.169308 -0.311096 5 C 0.068579 0.672044 -2.196951 0.169308 8.672744 0.162221 6 C -0.034905 -0.311096 0.551752 -0.311096 0.162221 5.962081 7 C 0.083750 0.169308 -2.196951 0.672044 -1.478353 0.162221 8 H 0.004876 -0.021992 0.034634 -0.014219 0.059677 0.009260 9 C -0.037020 0.045391 0.218626 0.045391 -0.157336 -0.293393 10 H 0.000320 0.010787 0.011115 0.010787 -0.021310 -0.035268 11 H -0.000523 0.011938 0.001297 -0.008884 0.004395 -0.075467 12 H -0.000153 -0.008884 0.001297 0.011938 -0.003110 -0.075467 13 H -0.001968 -0.014219 0.034634 -0.021992 0.251785 0.009260 14 C -0.030894 -0.092099 -0.422648 0.058156 0.083750 -0.034905 15 H 0.000080 0.000314 0.061178 -0.085645 -0.068961 0.028800 16 H 0.000993 0.008315 0.017899 -0.061607 0.008373 -0.005779 17 H -0.001091 -0.009556 -0.154694 0.029081 0.043373 -0.001514 18 N 0.014898 0.030709 -0.208622 0.030709 0.077803 -0.041724 19 H -0.035372 -0.027022 0.030434 0.010089 -0.019833 0.001177 20 H 0.014757 0.010089 0.030434 -0.027022 0.011271 0.001177 21 H 0.443707 0.029081 -0.154694 -0.009556 0.008290 -0.001514 22 H 0.380422 -0.061607 0.017899 0.008315 -0.001797 -0.005779 23 H 0.427972 -0.085645 0.061178 0.000314 0.006535 0.028800 7 8 9 10 11 12 1 C 0.083750 0.004876 -0.037020 0.000320 -0.000523 -0.000153 2 C 0.169308 -0.021992 0.045391 0.010787 0.011938 -0.008884 3 C -2.196951 0.034634 0.218626 0.011115 0.001297 0.001297 4 C 0.672044 -0.014219 0.045391 0.010787 -0.008884 0.011938 5 C -1.478353 0.059677 -0.157336 -0.021310 0.004395 -0.003110 6 C 0.162221 0.009260 -0.293393 -0.035268 -0.075467 -0.075467 7 C 8.672744 0.251785 -0.157336 -0.021310 -0.003110 0.004395 8 H 0.251785 0.605722 -0.004617 0.000896 0.003573 -0.000149 9 C -0.157336 -0.004617 5.558046 0.396657 0.436199 0.436199 10 H -0.021310 0.000896 0.396657 0.583303 -0.035340 -0.035340 11 H -0.003110 0.003573 0.436199 -0.035340 0.575360 -0.025828 12 H 0.004395 -0.000149 0.436199 -0.035340 -0.025828 0.575360 13 H 0.059677 -0.000587 -0.004617 0.000896 -0.000149 0.003573 14 C 0.068579 -0.001968 -0.037020 0.000320 -0.000153 -0.000523 15 H 0.006535 -0.000001 -0.000555 -0.000007 0.000003 0.000004 16 H -0.001797 -0.000003 0.001613 0.000003 -0.000001 -0.000007 17 H 0.008290 -0.000004 -0.001221 -0.000004 0.000000 0.000005 18 N 0.077803 -0.001031 0.003656 0.000021 -0.000055 -0.000055 19 H 0.011271 -0.000062 0.000508 0.000001 0.000000 -0.000001 20 H -0.019833 0.000037 0.000508 0.000001 -0.000001 0.000000 21 H 0.043373 0.000143 -0.001221 -0.000004 0.000005 0.000000 22 H 0.008373 0.000336 0.001613 0.000003 -0.000007 -0.000001 23 H -0.068961 0.005930 -0.000555 -0.000007 0.000004 0.000003 13 14 15 16 17 18 1 C -0.001968 -0.030894 0.000080 0.000993 -0.001091 0.014898 2 C -0.014219 -0.092099 0.000314 0.008315 -0.009556 0.030709 3 C 0.034634 -0.422648 0.061178 0.017899 -0.154694 -0.208622 4 C -0.021992 0.058156 -0.085645 -0.061607 0.029081 0.030709 5 C 0.251785 0.083750 -0.068961 0.008373 0.043373 0.077803 6 C 0.009260 -0.034905 0.028800 -0.005779 -0.001514 -0.041724 7 C 0.059677 0.068579 0.006535 -0.001797 0.008290 0.077803 8 H -0.000587 -0.001968 -0.000001 -0.000003 -0.000004 -0.001031 9 C -0.004617 -0.037020 -0.000555 0.001613 -0.001221 0.003656 10 H 0.000896 0.000320 -0.000007 0.000003 -0.000004 0.000021 11 H -0.000149 -0.000153 0.000003 -0.000001 0.000000 -0.000055 12 H 0.003573 -0.000523 0.000004 -0.000007 0.000005 -0.000055 13 H 0.605722 0.004876 0.005930 0.000336 0.000143 -0.001031 14 C 0.004876 5.609435 0.427972 0.380422 0.443707 0.014898 15 H 0.005930 0.427972 0.550679 -0.023972 -0.020895 -0.000940 16 H 0.000336 0.380422 -0.023972 0.598813 -0.047532 -0.005668 17 H 0.000143 0.443707 -0.020895 -0.047532 0.557106 0.013895 18 N -0.001031 0.014898 -0.000940 -0.005668 0.013895 6.789176 19 H 0.000037 0.014757 -0.000016 0.000184 0.000038 0.360484 20 H -0.000062 -0.035372 -0.000023 0.007554 -0.005287 0.360484 21 H -0.000004 -0.001091 0.000001 0.000000 -0.000012 0.013895 22 H -0.000003 0.000993 -0.000001 -0.000005 0.000000 -0.005668 23 H -0.000001 0.000080 0.000000 -0.000001 0.000001 -0.000940 19 20 21 22 23 1 C -0.035372 0.014757 0.443707 0.380422 0.427972 2 C -0.027022 0.010089 0.029081 -0.061607 -0.085645 3 C 0.030434 0.030434 -0.154694 0.017899 0.061178 4 C 0.010089 -0.027022 -0.009556 0.008315 0.000314 5 C -0.019833 0.011271 0.008290 -0.001797 0.006535 6 C 0.001177 0.001177 -0.001514 -0.005779 0.028800 7 C 0.011271 -0.019833 0.043373 0.008373 -0.068961 8 H -0.000062 0.000037 0.000143 0.000336 0.005930 9 C 0.000508 0.000508 -0.001221 0.001613 -0.000555 10 H 0.000001 0.000001 -0.000004 0.000003 -0.000007 11 H 0.000000 -0.000001 0.000005 -0.000007 0.000004 12 H -0.000001 0.000000 0.000000 -0.000001 0.000003 13 H 0.000037 -0.000062 -0.000004 -0.000003 -0.000001 14 C 0.014757 -0.035372 -0.001091 0.000993 0.000080 15 H -0.000016 -0.000023 0.000001 -0.000001 0.000000 16 H 0.000184 0.007554 0.000000 -0.000005 -0.000001 17 H 0.000038 -0.005287 -0.000012 0.000000 0.000001 18 N 0.360484 0.360484 0.013895 -0.005668 -0.000940 19 H 0.469549 -0.034733 -0.005287 0.007554 -0.000023 20 H -0.034733 0.469549 0.000038 0.000184 -0.000016 21 H -0.005287 0.000038 0.557106 -0.047532 -0.020895 22 H 0.007554 0.000184 -0.047532 0.598813 -0.023972 23 H -0.000023 -0.000016 -0.020895 -0.023972 0.550679 Mulliken charges: 1 1 C -0.451270 2 C 0.343929 3 C -0.129426 4 C 0.343929 5 C -0.352495 6 C 0.311157 7 C -0.352495 8 H 0.067764 9 C -0.449517 10 H 0.133483 11 H 0.116745 12 H 0.116745 13 H 0.067764 14 C -0.451270 15 H 0.119519 16 H 0.121866 17 H 0.146173 18 N -0.522695 19 H 0.216267 20 H 0.216267 21 H 0.146173 22 H 0.121866 23 H 0.119519 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063711 2 C 0.343929 3 C -0.129426 4 C 0.343929 5 C -0.284731 6 C 0.311157 7 C -0.284731 9 C -0.082545 14 C -0.063711 18 N -0.090160 APT charges: 1 1 C 0.094849 2 C -0.031612 3 C 0.359681 4 C -0.031612 5 C -0.029106 6 C -0.048790 7 C -0.029106 8 H 0.016253 9 C 0.109812 10 H -0.044504 11 H -0.023096 12 H -0.023096 13 H 0.016253 14 C 0.094849 15 H -0.002050 16 H -0.040430 17 H -0.024716 18 N -0.641538 19 H 0.172579 20 H 0.172579 21 H -0.024716 22 H -0.040430 23 H -0.002050 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.027652 2 C -0.031612 3 C 0.359681 4 C -0.031612 5 C -0.012854 6 C -0.048790 7 C -0.012854 9 C 0.019117 14 C 0.027652 18 N -0.296381 Electronic spatial extent (au): = 1612.1355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8647 Y= 1.0859 Z= 0.0000 Tot= 1.3881 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8345 YY= -56.4930 ZZ= -57.1217 XY= -3.3191 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0181 YY= 3.3234 ZZ= 2.6947 XY= -3.3191 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1947 YYY= 17.8237 ZZZ= 0.0000 XYY= -10.3865 XXY= 2.1794 XXZ= 0.0000 XZZ= -0.5767 YZZ= 3.8210 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -98.3465 YYYY= -1178.1387 ZZZZ= -918.3135 XXXY= 0.2623 XXXZ= 0.0000 YYYX= -28.1755 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -225.6272 XXZZ= -176.5609 YYZZ= -340.2527 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.0915 N-N= 5.149462836178D+02 E-N=-1.971218464270D+03 KE= 4.038251478186D+02 Symmetry A' KE= 2.793093638737D+02 Symmetry A" KE= 1.245157839449D+02 Exact polarizability: 75.563 -0.921 147.644 0.000 0.000 133.358 Approx polarizability: 119.582 -0.620 219.639 0.000 0.000 199.779 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.0212 -0.0005 -0.0002 0.0007 8.2297 16.1567 Low frequencies --- 26.1338 118.8768 169.9439 Diagonal vibrational polarizability: 14.5071361 17.7215863 20.6800065 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 -- 25.3771 118.8679 169.9424 Red. masses -- 1.0164 2.5701 2.4502 Frc consts -- 0.0004 0.0214 0.0417 IR Inten -- 0.2619 0.6468 6.0617 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.15 0.00 0.00 0.15 0.00 0.00 2 6 0.01 0.00 0.00 -0.04 0.00 0.00 -0.09 0.00 0.00 3 6 0.00 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 0.00 4 6 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.09 0.00 0.00 5 6 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.11 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 7 6 0.01 0.00 0.00 -0.05 0.00 0.00 -0.11 0.00 0.00 8 1 0.01 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 0.00 9 6 0.00 0.00 0.01 0.14 0.00 0.00 0.16 0.01 0.00 10 1 0.00 0.00 0.59 0.18 0.11 0.00 0.23 0.20 0.00 11 1 -0.50 -0.01 -0.28 0.18 -0.04 0.00 0.24 -0.09 0.00 12 1 0.50 0.01 -0.28 0.18 -0.04 0.00 0.24 -0.09 0.00 13 1 -0.01 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 0.00 14 6 -0.02 0.00 0.00 -0.15 0.00 0.00 0.15 0.00 0.00 15 1 -0.02 0.00 0.00 -0.41 -0.01 -0.01 0.03 0.00 0.00 16 1 -0.02 0.00 0.01 -0.07 0.14 0.16 0.32 0.23 -0.06 17 1 -0.01 0.00 -0.01 -0.05 -0.15 -0.17 0.32 -0.22 0.07 18 7 0.00 0.00 0.00 0.24 -0.01 0.00 -0.02 -0.01 0.00 19 1 0.00 0.00 0.00 0.31 0.05 0.00 0.01 0.02 0.00 20 1 0.00 0.00 0.00 0.31 0.05 0.00 0.01 0.02 0.00 21 1 0.01 0.00 -0.01 -0.05 -0.15 0.17 0.32 -0.22 -0.07 22 1 0.02 0.00 0.01 -0.07 0.14 -0.16 0.32 0.23 0.06 23 1 0.02 0.00 0.00 -0.41 -0.01 0.01 0.03 0.00 0.00 4 5 6 A" A' A" Frequencies -- 171.0076 190.3084 225.2164 Red. masses -- 1.0335 1.2224 2.4549 Frc consts -- 0.0178 0.0261 0.0734 IR Inten -- 1.0174 0.4468 3.3489 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.11 0.01 -0.01 2 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.09 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 0.01 0.00 0.00 0.02 0.00 0.00 0.09 0.00 0.00 5 6 0.02 0.00 0.00 0.05 0.00 0.00 0.21 0.00 0.00 6 6 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 0.00 0.00 0.05 0.00 0.00 -0.21 0.00 0.00 8 1 -0.04 0.00 0.00 0.04 0.00 0.00 -0.36 0.00 0.00 9 6 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 -0.01 10 1 0.00 0.00 0.01 -0.09 -0.09 0.00 0.00 0.00 -0.01 11 1 0.00 0.00 0.00 -0.10 0.04 0.00 0.00 0.00 -0.01 12 1 0.00 0.00 0.00 -0.10 0.04 0.00 0.00 0.00 -0.01 13 1 0.04 0.00 0.00 0.04 0.00 0.00 0.36 0.00 0.00 14 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.11 -0.01 -0.01 15 1 0.37 0.02 0.00 -0.40 -0.01 -0.01 -0.23 -0.03 0.00 16 1 -0.22 -0.31 -0.14 0.18 0.29 0.18 -0.16 -0.06 0.14 17 1 -0.24 0.31 0.16 0.20 -0.28 -0.18 -0.15 0.02 -0.19 18 7 0.00 0.00 -0.02 -0.08 0.00 0.00 0.00 0.00 0.05 19 1 0.13 0.00 0.04 -0.09 -0.01 0.00 -0.36 -0.01 -0.10 20 1 -0.13 0.00 0.04 -0.09 -0.01 0.00 0.36 0.01 -0.10 21 1 0.24 -0.31 0.16 0.20 -0.28 0.18 0.15 -0.02 -0.19 22 1 0.22 0.31 -0.14 0.18 0.29 -0.18 0.16 0.06 0.14 23 1 -0.37 -0.02 0.00 -0.40 -0.01 0.01 0.23 0.03 0.00 7 8 9 A" A' A" Frequencies -- 272.5571 295.9098 306.9632 Red. masses -- 2.3915 2.5474 1.5329 Frc consts -- 0.1047 0.1314 0.0851 IR Inten -- 2.0032 0.5259 10.8293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.13 -0.02 0.00 0.19 -0.14 0.01 0.00 0.05 2 6 0.01 0.01 0.05 0.00 -0.04 0.00 -0.02 0.02 0.02 3 6 0.00 0.00 0.04 0.00 -0.08 0.00 0.00 0.00 0.01 4 6 -0.01 -0.01 0.05 0.00 -0.04 0.00 0.02 -0.02 0.02 5 6 -0.03 0.01 0.08 0.00 -0.05 -0.02 0.07 -0.01 0.02 6 6 0.00 0.00 0.06 0.01 -0.04 0.00 0.00 0.00 0.03 7 6 0.03 -0.01 0.08 0.00 -0.05 0.02 -0.07 0.01 0.02 8 1 0.05 0.00 0.09 0.01 -0.05 0.02 -0.13 0.01 0.03 9 6 0.00 0.00 -0.25 0.00 -0.05 0.00 0.00 0.00 -0.07 10 1 0.00 0.00 -0.34 -0.01 -0.06 0.00 0.00 0.00 -0.10 11 1 -0.02 -0.24 -0.37 -0.01 -0.05 0.00 -0.01 -0.08 -0.11 12 1 0.02 0.24 -0.37 -0.01 -0.05 0.00 0.01 0.08 -0.11 13 1 -0.05 0.00 0.09 0.01 -0.05 -0.02 0.13 -0.01 0.03 14 6 0.01 -0.13 -0.02 0.00 0.19 0.14 -0.01 0.00 0.05 15 1 0.08 -0.24 0.07 -0.02 0.38 -0.02 -0.15 0.03 0.02 16 1 -0.01 -0.19 -0.13 0.00 0.23 0.30 0.03 0.09 0.13 17 1 -0.01 -0.11 -0.07 0.00 0.20 0.30 0.03 -0.06 0.01 18 7 0.00 0.00 0.03 0.00 -0.09 0.00 0.00 0.00 -0.15 19 1 -0.16 0.02 -0.05 0.02 -0.08 0.00 0.61 0.07 0.08 20 1 0.16 -0.02 -0.05 0.02 -0.08 0.00 -0.61 -0.07 0.08 21 1 0.01 0.11 -0.07 0.00 0.20 -0.30 -0.03 0.06 0.01 22 1 0.01 0.19 -0.13 0.00 0.23 -0.30 -0.03 -0.09 0.13 23 1 -0.08 0.24 0.07 -0.02 0.38 0.02 0.15 -0.03 0.02 10 11 12 A' A" A' Frequencies -- 345.4644 352.0827 464.9839 Red. masses -- 3.7777 1.7583 5.5543 Frc consts -- 0.2656 0.1284 0.7075 IR Inten -- 4.6424 9.0464 3.4058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 -0.06 0.09 0.00 0.04 0.15 2 6 0.20 0.00 0.00 0.00 0.02 0.03 0.00 -0.03 0.14 3 6 0.26 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.23 0.00 4 6 0.20 0.00 0.00 0.00 -0.02 0.03 0.00 -0.03 -0.14 5 6 -0.11 0.00 0.00 -0.02 -0.01 0.01 0.01 0.02 -0.10 6 6 -0.23 0.00 0.00 0.00 0.00 0.02 0.00 0.21 0.00 7 6 -0.11 0.00 0.00 0.02 0.01 0.01 0.01 0.02 0.10 8 1 -0.22 -0.01 0.00 0.05 0.02 0.01 0.02 -0.14 0.01 9 6 0.08 0.02 0.00 0.00 0.00 -0.03 -0.01 0.30 0.00 10 1 0.19 0.32 0.00 0.00 0.00 -0.05 -0.01 0.29 0.00 11 1 0.21 -0.13 0.01 0.00 -0.05 -0.06 -0.01 0.30 0.00 12 1 0.21 -0.13 -0.01 0.00 0.05 -0.06 -0.01 0.30 0.00 13 1 -0.22 -0.01 0.00 -0.05 -0.02 0.01 0.02 -0.14 -0.01 14 6 -0.01 0.01 0.00 0.00 0.06 0.09 0.00 0.04 -0.15 15 1 -0.14 0.02 -0.01 0.04 0.14 0.03 0.01 0.05 -0.15 16 1 -0.07 -0.04 0.17 -0.02 0.04 0.13 0.00 0.04 -0.15 17 1 -0.07 0.05 -0.15 -0.02 0.09 0.15 0.00 0.04 -0.14 18 7 -0.14 0.01 0.00 0.00 0.00 -0.18 -0.01 -0.31 0.00 19 1 -0.31 -0.13 0.00 -0.41 0.16 -0.44 0.08 -0.27 0.01 20 1 -0.31 -0.13 0.00 0.41 -0.16 -0.44 0.08 -0.27 -0.01 21 1 -0.07 0.05 0.15 0.02 -0.09 0.15 0.00 0.04 0.14 22 1 -0.07 -0.04 -0.17 0.02 -0.04 0.13 0.00 0.04 0.15 23 1 -0.14 0.02 0.01 -0.04 -0.14 0.03 0.01 0.05 0.15 13 14 15 A" A" A' Frequencies -- 506.5935 512.2062 570.8673 Red. masses -- 3.1168 3.2233 2.6144 Frc consts -- 0.4713 0.4982 0.5020 IR Inten -- 0.2517 0.5591 35.8917 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.07 0.00 -0.08 -0.06 0.00 0.05 0.09 2 6 0.17 -0.02 0.10 0.24 0.01 -0.07 -0.05 0.02 0.05 3 6 0.00 0.00 0.11 0.00 0.00 -0.07 0.15 -0.01 0.00 4 6 -0.17 0.02 0.10 -0.24 -0.01 -0.07 -0.05 0.02 -0.05 5 6 0.07 0.03 -0.12 0.10 -0.02 0.10 -0.11 -0.01 -0.01 6 6 0.00 0.00 -0.17 0.00 0.00 0.13 0.23 -0.03 0.00 7 6 -0.07 -0.03 -0.12 -0.10 0.02 0.10 -0.11 -0.01 0.01 8 1 -0.24 -0.17 -0.20 -0.34 0.11 0.15 -0.38 -0.02 0.01 9 6 0.00 0.00 0.02 0.00 0.00 -0.02 0.02 -0.09 0.00 10 1 0.00 0.00 0.12 0.00 0.00 -0.08 -0.08 -0.35 0.00 11 1 0.00 0.19 0.11 0.00 -0.13 -0.08 -0.09 0.03 0.00 12 1 0.00 -0.19 0.11 0.00 0.13 -0.08 -0.09 0.03 0.00 13 1 0.24 0.17 -0.20 0.34 -0.11 0.15 -0.38 -0.02 -0.01 14 6 0.00 -0.10 0.07 0.00 0.08 -0.06 0.00 0.05 -0.09 15 1 0.09 -0.24 0.18 0.12 0.16 -0.12 0.07 0.06 -0.09 16 1 0.07 -0.05 -0.19 0.11 0.20 -0.20 0.05 0.10 -0.18 17 1 0.08 -0.20 0.10 0.10 -0.02 0.22 0.04 0.02 0.00 18 7 0.00 0.00 -0.03 0.00 0.00 0.02 0.01 0.03 0.00 19 1 0.00 0.13 -0.10 -0.08 -0.07 0.03 -0.34 -0.16 -0.04 20 1 0.00 -0.13 -0.10 0.08 0.07 0.03 -0.34 -0.16 0.04 21 1 -0.08 0.20 0.10 -0.10 0.02 0.22 0.04 0.02 0.00 22 1 -0.07 0.05 -0.19 -0.11 -0.20 -0.20 0.05 0.10 0.18 23 1 -0.09 0.24 0.18 -0.12 -0.16 -0.12 0.07 0.06 0.09 16 17 18 A" A' A' Frequencies -- 572.1211 574.3778 627.0762 Red. masses -- 3.6323 3.2945 1.5652 Frc consts -- 0.7005 0.6404 0.3626 IR Inten -- 0.7997 23.1699 184.7884 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.12 0.00 -0.11 -0.19 -0.01 0.01 0.02 2 6 0.01 0.19 -0.03 -0.04 -0.04 -0.09 -0.03 -0.01 0.01 3 6 0.00 0.00 -0.10 0.08 -0.02 0.00 -0.04 -0.02 0.00 4 6 -0.01 -0.19 -0.03 -0.04 -0.04 0.09 -0.03 -0.01 -0.01 5 6 0.00 -0.19 -0.11 -0.05 0.01 0.01 0.06 -0.02 -0.02 6 6 0.00 0.00 -0.02 0.13 0.10 0.00 -0.09 0.00 0.00 7 6 0.00 0.19 -0.11 -0.05 0.01 -0.01 0.06 -0.02 0.02 8 1 -0.01 0.23 -0.09 -0.19 0.01 -0.02 0.21 -0.04 0.01 9 6 0.00 0.00 -0.05 0.00 0.22 0.00 -0.01 0.00 0.00 10 1 0.00 0.00 -0.10 -0.05 0.09 0.00 0.03 0.11 0.00 11 1 -0.01 -0.10 -0.10 -0.05 0.29 0.00 0.03 -0.04 0.00 12 1 0.01 0.10 -0.10 -0.05 0.29 0.00 0.03 -0.04 0.00 13 1 0.01 -0.23 -0.09 -0.19 0.01 0.02 0.21 -0.04 -0.01 14 6 0.00 -0.07 0.12 0.00 -0.11 0.19 -0.01 0.01 -0.02 15 1 0.01 0.13 -0.04 0.03 -0.11 0.19 -0.03 0.02 -0.03 16 1 0.01 -0.03 0.27 0.03 -0.08 0.14 0.01 0.03 -0.01 17 1 0.00 -0.04 0.29 0.02 -0.13 0.25 0.00 0.01 0.01 18 7 0.00 0.00 0.11 0.03 0.01 0.00 0.14 0.08 0.00 19 1 -0.07 -0.26 0.22 -0.29 -0.15 -0.04 -0.59 -0.25 -0.10 20 1 0.07 0.26 0.22 -0.29 -0.15 0.04 -0.59 -0.25 0.10 21 1 0.00 0.04 0.29 0.02 -0.13 -0.25 0.00 0.01 -0.01 22 1 -0.01 0.03 0.27 0.03 -0.08 -0.14 0.01 0.03 0.01 23 1 -0.01 -0.13 -0.04 0.03 -0.11 -0.19 -0.03 0.02 0.03 19 20 21 A' A' A' Frequencies -- 756.0914 782.4366 872.2459 Red. masses -- 4.2495 3.2689 1.3140 Frc consts -- 1.4313 1.1791 0.5890 IR Inten -- 15.3402 6.7962 21.0556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 0.01 0.01 -0.05 0.02 0.00 0.00 2 6 -0.20 0.04 -0.02 0.05 0.11 -0.05 0.01 0.00 0.00 3 6 0.37 0.00 0.00 -0.12 -0.05 0.00 0.03 0.00 0.00 4 6 -0.20 0.04 0.02 0.05 0.11 0.05 0.01 0.00 0.00 5 6 0.11 0.06 0.04 -0.03 0.16 0.08 -0.11 0.00 0.00 6 6 -0.12 -0.01 0.00 0.02 0.00 0.00 0.04 0.01 0.00 7 6 0.11 0.06 -0.04 -0.03 0.16 -0.08 -0.11 0.00 0.00 8 1 0.35 0.11 -0.01 -0.03 0.27 -0.01 0.65 -0.01 0.00 9 6 -0.02 -0.05 0.00 0.01 -0.14 0.00 0.03 0.00 0.00 10 1 0.03 0.06 0.00 -0.01 -0.18 0.00 -0.06 -0.23 0.00 11 1 0.03 -0.11 0.00 -0.01 -0.12 0.00 -0.09 0.11 -0.02 12 1 0.03 -0.11 0.00 -0.01 -0.12 0.00 -0.09 0.11 0.02 13 1 0.35 0.11 0.01 -0.03 0.27 0.01 0.65 -0.01 0.00 14 6 -0.04 0.00 0.02 0.01 0.01 0.05 0.02 0.00 0.00 15 1 0.11 -0.08 0.09 -0.04 -0.20 0.21 -0.05 0.01 -0.01 16 1 0.09 0.12 -0.28 -0.04 -0.08 -0.04 -0.03 -0.05 0.08 17 1 0.09 -0.14 0.18 -0.02 0.02 -0.19 -0.03 0.05 -0.06 18 7 -0.08 -0.11 0.00 0.06 -0.23 0.00 -0.01 0.01 0.00 19 1 0.09 -0.10 0.05 -0.20 -0.35 -0.04 0.01 0.01 0.01 20 1 0.09 -0.10 -0.05 -0.20 -0.35 0.04 0.01 0.01 -0.01 21 1 0.09 -0.14 -0.18 -0.02 0.02 0.19 -0.03 0.05 0.06 22 1 0.09 0.12 0.28 -0.04 -0.08 0.04 -0.03 -0.05 -0.08 23 1 0.11 -0.08 -0.09 -0.04 -0.20 -0.21 -0.05 0.01 0.01 22 23 24 A" A" A' Frequencies -- 896.2601 923.8362 975.7827 Red. masses -- 1.3204 2.5942 3.9379 Frc consts -- 0.6249 1.3045 2.2091 IR Inten -- 0.0263 0.6425 0.0167 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 -0.09 -0.10 0.00 0.01 0.10 2 6 0.01 0.00 0.00 0.00 0.04 0.08 0.00 -0.04 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.19 -0.01 0.03 0.00 4 6 -0.01 0.00 0.00 0.00 -0.04 0.08 0.00 -0.04 0.05 5 6 0.12 0.00 0.00 0.00 -0.14 -0.08 0.00 -0.01 0.31 6 6 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.15 0.00 7 6 -0.12 0.00 0.00 0.00 0.14 -0.08 0.00 -0.01 -0.31 8 1 0.67 0.00 0.00 -0.02 0.17 -0.06 0.01 -0.02 -0.32 9 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.14 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 -0.15 0.00 0.16 0.00 11 1 0.00 -0.01 -0.01 -0.02 -0.32 -0.11 0.00 0.19 0.01 12 1 0.00 0.01 -0.01 0.02 0.32 -0.11 0.00 0.19 -0.01 13 1 -0.67 0.00 0.00 0.02 -0.17 -0.06 0.01 -0.02 0.32 14 6 -0.02 0.00 0.00 0.00 0.09 -0.10 0.00 0.01 -0.10 15 1 0.06 0.00 0.00 -0.01 -0.04 0.01 0.00 0.27 -0.32 16 1 0.04 0.06 -0.09 -0.01 0.05 -0.26 0.02 0.08 0.11 17 1 0.04 -0.06 0.09 0.01 0.06 -0.26 -0.03 0.07 0.11 18 7 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.05 0.00 19 1 0.01 0.00 0.00 0.08 0.34 -0.10 -0.03 -0.07 0.00 20 1 -0.01 0.00 0.00 -0.08 -0.34 -0.10 -0.03 -0.07 0.00 21 1 -0.04 0.06 0.09 -0.01 -0.06 -0.26 -0.03 0.07 -0.11 22 1 -0.04 -0.06 -0.09 0.01 -0.05 -0.26 0.02 0.08 -0.11 23 1 -0.06 0.00 0.00 0.01 0.04 0.01 0.00 0.27 0.32 25 26 27 A" A' A" Frequencies -- 1022.7973 1025.5435 1032.2859 Red. masses -- 1.4459 1.6584 1.4794 Frc consts -- 0.8912 1.0277 0.9289 IR Inten -- 4.6198 8.9187 6.2489 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.08 0.00 -0.11 0.02 0.00 0.06 -0.01 2 6 0.00 -0.04 -0.02 0.00 0.01 0.05 0.00 -0.01 -0.03 3 6 0.00 0.00 -0.10 0.00 -0.01 0.00 0.00 0.00 0.02 4 6 0.00 0.04 -0.02 0.00 0.01 -0.05 0.00 0.01 -0.03 5 6 0.00 -0.01 -0.02 0.00 0.08 -0.02 0.00 0.07 -0.04 6 6 0.00 0.00 0.01 -0.01 0.08 0.00 0.00 0.00 0.02 7 6 0.00 0.01 -0.02 0.00 0.08 0.02 0.00 -0.07 -0.04 8 1 -0.01 0.02 -0.02 -0.02 0.12 0.04 -0.01 -0.19 -0.11 9 6 0.00 0.00 0.07 0.01 -0.08 0.00 0.00 0.00 0.13 10 1 0.00 0.00 -0.14 -0.01 -0.12 0.00 0.00 0.00 -0.24 11 1 -0.02 -0.29 -0.08 -0.01 -0.08 -0.01 -0.04 -0.52 -0.14 12 1 0.02 0.29 -0.08 -0.01 -0.08 0.01 0.04 0.52 -0.14 13 1 0.01 -0.02 -0.02 -0.02 0.12 -0.04 0.01 0.19 -0.11 14 6 0.00 0.05 0.08 0.00 -0.11 -0.02 0.00 -0.06 -0.01 15 1 0.00 -0.29 0.36 0.00 0.29 -0.35 0.00 0.13 -0.16 16 1 -0.03 -0.05 -0.20 0.04 0.02 0.34 0.02 0.01 0.17 17 1 0.04 -0.04 -0.21 -0.05 0.00 0.35 -0.02 -0.01 0.18 18 7 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 19 1 -0.04 -0.26 0.08 -0.01 0.00 -0.01 0.00 0.07 -0.02 20 1 0.04 0.26 0.08 -0.01 0.00 0.01 0.00 -0.07 -0.02 21 1 -0.04 0.04 -0.21 -0.05 0.00 -0.35 0.02 0.01 0.18 22 1 0.03 0.05 -0.20 0.04 0.02 -0.34 -0.02 -0.01 0.17 23 1 0.00 0.29 0.36 0.00 0.29 0.35 0.00 -0.13 -0.16 28 29 30 A' A" A' Frequencies -- 1058.2343 1061.2101 1063.2530 Red. masses -- 1.5189 1.4927 1.5009 Frc consts -- 1.0022 0.9905 0.9997 IR Inten -- 0.6286 0.0592 7.3834 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.00 -0.11 0.00 0.00 0.02 0.00 0.00 2 6 -0.10 0.00 0.00 0.10 0.00 0.00 -0.02 0.00 0.00 3 6 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.02 0.00 0.00 5 6 0.02 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 6 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.13 -0.01 0.00 7 6 0.02 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 8 1 -0.08 0.00 0.00 0.13 0.00 0.00 -0.16 -0.01 -0.01 9 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.15 0.01 0.00 10 1 0.02 0.14 0.00 0.00 0.00 -0.01 -0.12 -0.69 0.00 11 1 0.06 -0.06 0.02 0.00 -0.01 0.00 -0.28 0.33 -0.08 12 1 0.06 -0.06 -0.02 0.00 0.01 0.00 -0.28 0.33 0.08 13 1 -0.08 0.00 0.00 -0.13 0.00 0.00 -0.16 -0.01 0.01 14 6 0.11 0.00 0.00 0.11 0.00 0.00 0.02 0.00 0.00 15 1 -0.22 0.01 -0.01 -0.22 0.00 -0.01 -0.03 -0.01 0.02 16 1 -0.13 -0.26 0.35 -0.13 -0.27 0.36 -0.02 -0.04 0.04 17 1 -0.13 0.25 -0.34 -0.13 0.25 -0.34 -0.02 0.03 -0.07 18 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 -0.13 0.25 0.34 0.13 -0.25 -0.34 -0.02 0.03 0.07 22 1 -0.13 -0.26 -0.35 0.13 0.27 0.36 -0.02 -0.04 -0.04 23 1 -0.22 0.01 0.01 0.22 0.00 -0.01 -0.03 -0.01 -0.02 31 32 33 A" A' A' Frequencies -- 1162.4265 1178.3039 1272.7883 Red. masses -- 1.6783 1.8162 2.7329 Frc consts -- 1.3362 1.4857 2.6085 IR Inten -- 2.9670 7.4001 31.4771 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.07 0.00 -0.01 0.04 0.00 -0.02 0.02 2 6 0.00 -0.03 -0.13 0.00 -0.01 -0.10 0.00 0.04 -0.12 3 6 0.00 0.00 -0.01 0.00 0.08 0.00 -0.01 0.26 0.00 4 6 0.00 0.03 -0.13 0.00 -0.01 0.10 0.00 0.04 0.12 5 6 0.00 0.01 -0.02 0.00 -0.03 -0.08 0.00 -0.07 -0.05 6 6 0.00 0.00 0.03 0.00 -0.13 0.00 0.00 0.13 0.00 7 6 0.00 -0.01 -0.02 0.00 -0.03 0.08 0.00 -0.07 0.05 8 1 0.00 0.23 0.12 0.00 0.50 0.39 0.00 -0.51 -0.20 9 6 0.00 0.00 -0.01 0.00 0.07 0.00 0.00 -0.03 0.00 10 1 0.00 0.00 0.03 0.00 0.07 0.00 -0.01 -0.09 0.00 11 1 0.01 0.04 0.01 0.00 0.11 0.01 -0.01 -0.10 -0.03 12 1 -0.01 -0.04 0.01 0.00 0.11 -0.01 -0.01 -0.10 0.03 13 1 0.00 -0.23 0.12 0.00 0.50 -0.39 0.00 -0.51 0.20 14 6 0.00 -0.01 0.07 0.00 -0.01 -0.04 0.00 -0.02 -0.02 15 1 -0.01 -0.11 0.16 0.00 0.12 -0.15 0.00 0.13 -0.15 16 1 -0.02 -0.05 0.00 0.02 0.04 0.00 0.05 0.07 -0.02 17 1 0.02 -0.04 0.02 -0.02 0.03 0.00 -0.05 0.06 -0.01 18 7 0.00 0.00 0.09 0.00 -0.05 0.00 0.01 -0.13 0.00 19 1 0.11 0.57 -0.16 -0.01 -0.08 0.01 -0.02 -0.22 0.03 20 1 -0.11 -0.57 -0.16 -0.01 -0.08 -0.01 -0.02 -0.22 -0.03 21 1 -0.02 0.04 0.02 -0.02 0.03 0.00 -0.05 0.06 0.01 22 1 0.02 0.05 0.00 0.02 0.04 0.00 0.05 0.07 0.02 23 1 0.01 0.11 0.16 0.00 0.12 0.15 0.00 0.13 0.15 34 35 36 A" A' A" Frequencies -- 1296.7939 1322.7817 1340.7559 Red. masses -- 1.5773 5.9805 3.2801 Frc consts -- 1.5628 6.1654 3.4741 IR Inten -- 3.8557 18.5502 3.1386 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.00 0.07 0.08 0.00 -0.02 -0.01 2 6 0.00 -0.13 0.03 0.00 -0.22 -0.27 0.00 0.10 -0.08 3 6 0.00 0.00 0.03 0.01 -0.21 0.00 0.00 0.00 0.24 4 6 0.00 0.13 0.03 0.00 -0.22 0.27 0.00 -0.10 -0.08 5 6 0.00 -0.03 -0.01 0.00 0.05 0.05 0.00 0.15 -0.12 6 6 0.00 0.00 -0.09 -0.01 0.34 0.00 0.00 0.00 0.19 7 6 0.00 0.03 -0.01 0.00 0.05 -0.05 0.00 -0.15 -0.12 8 1 0.00 0.56 0.29 -0.01 0.25 0.03 0.00 0.36 0.17 9 6 0.00 0.00 0.03 0.01 -0.10 0.00 0.00 0.00 -0.03 10 1 0.00 0.00 -0.08 -0.03 -0.20 0.00 0.00 0.00 0.13 11 1 -0.02 -0.08 -0.02 0.00 -0.22 -0.05 0.04 0.10 0.03 12 1 0.02 0.08 -0.02 0.00 -0.22 0.05 -0.04 -0.10 0.03 13 1 0.00 -0.56 0.29 -0.01 0.25 -0.03 0.00 -0.36 0.17 14 6 0.00 -0.04 -0.01 0.00 0.07 -0.08 0.00 0.02 -0.01 15 1 0.01 0.04 -0.07 0.00 0.12 -0.13 0.01 -0.12 0.11 16 1 0.04 0.05 0.12 -0.01 0.02 -0.20 -0.06 -0.06 0.04 17 1 -0.05 0.04 0.12 0.02 0.02 -0.21 0.06 -0.07 0.02 18 7 0.00 0.00 -0.03 -0.01 0.11 0.00 0.00 0.00 -0.07 19 1 -0.03 -0.14 0.03 0.05 0.15 0.00 -0.09 -0.40 0.11 20 1 0.03 0.14 0.03 0.05 0.15 0.00 0.09 0.40 0.11 21 1 0.05 -0.04 0.12 0.02 0.02 0.21 -0.06 0.07 0.02 22 1 -0.04 -0.05 0.12 -0.01 0.02 0.20 0.06 0.06 0.04 23 1 -0.01 -0.04 -0.07 0.00 0.12 0.13 -0.01 0.12 0.11 37 38 39 A' A" A' Frequencies -- 1414.1622 1414.8739 1416.3971 Red. masses -- 1.2489 1.2477 1.2991 Frc consts -- 1.4715 1.4716 1.5355 IR Inten -- 0.0230 1.2962 0.7511 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.06 0.00 0.05 0.09 0.00 0.04 0.07 2 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 4 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 -0.01 6 6 0.00 -0.02 0.00 0.00 0.00 0.02 0.00 0.02 0.00 7 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.01 8 1 0.00 0.00 0.00 0.00 0.05 0.03 0.00 -0.05 -0.01 9 6 -0.01 0.11 0.00 0.00 0.00 0.00 0.01 -0.09 0.00 10 1 -0.18 -0.42 0.00 0.00 0.00 0.01 0.16 0.36 0.00 11 1 0.14 -0.38 -0.13 0.01 0.00 0.00 -0.13 0.33 0.11 12 1 0.14 -0.38 0.13 -0.01 0.00 0.00 -0.13 0.33 -0.11 13 1 0.00 0.00 0.00 0.00 -0.05 0.03 0.00 -0.05 0.01 14 6 0.00 0.03 -0.06 0.00 -0.05 0.09 0.00 0.04 -0.07 15 1 0.00 -0.20 0.15 0.01 0.31 -0.22 0.00 -0.23 0.16 16 1 -0.11 -0.08 0.23 0.17 0.14 -0.34 -0.12 -0.08 0.27 17 1 0.10 -0.08 0.24 -0.17 0.13 -0.36 0.11 -0.08 0.28 18 7 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 19 1 0.00 0.00 -0.01 0.00 -0.03 0.01 0.00 0.01 -0.01 20 1 0.00 0.00 0.01 0.00 0.03 0.01 0.00 0.01 0.01 21 1 0.10 -0.08 -0.24 0.17 -0.13 -0.36 0.11 -0.08 -0.28 22 1 -0.11 -0.08 -0.23 -0.17 -0.14 -0.34 -0.12 -0.08 -0.27 23 1 0.00 -0.20 -0.15 -0.01 -0.31 -0.22 0.00 -0.23 -0.16 40 41 42 A" A' A' Frequencies -- 1449.3566 1472.7306 1486.7519 Red. masses -- 2.3724 1.5950 1.0434 Frc consts -- 2.9362 2.0382 1.3589 IR Inten -- 1.4549 22.3988 15.9035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.05 -0.03 0.04 0.00 0.00 2 6 0.00 -0.14 -0.03 0.00 -0.08 0.07 0.01 0.00 0.00 3 6 0.00 0.00 0.04 -0.01 0.14 0.00 0.00 0.00 0.00 4 6 0.00 0.14 -0.03 0.00 -0.08 -0.07 0.01 0.00 0.00 5 6 0.00 -0.10 -0.06 0.00 0.00 0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.20 0.00 0.06 0.00 0.00 0.00 0.00 7 6 0.00 0.10 -0.06 0.00 0.00 -0.03 0.00 0.00 0.00 8 1 0.00 -0.21 -0.25 0.00 0.17 0.07 -0.01 0.00 0.00 9 6 0.00 0.00 -0.08 0.00 -0.02 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.52 0.01 0.01 0.00 0.00 0.00 0.00 11 1 0.26 -0.05 0.06 0.00 0.01 0.01 -0.01 0.00 -0.01 12 1 -0.26 0.05 0.06 0.00 0.01 -0.01 -0.01 0.00 0.01 13 1 0.00 0.21 -0.25 0.00 0.17 -0.07 -0.01 0.00 0.00 14 6 0.00 -0.05 0.00 0.00 0.05 0.03 0.04 0.00 0.00 15 1 0.03 -0.08 0.04 -0.03 0.14 -0.06 -0.50 -0.02 0.00 16 1 0.12 0.16 0.12 -0.26 -0.36 -0.09 -0.01 -0.11 -0.32 17 1 -0.13 0.14 0.08 0.27 -0.34 -0.04 -0.06 0.15 0.32 18 7 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 19 1 -0.02 -0.08 0.01 0.00 -0.12 0.05 0.01 0.01 0.00 20 1 0.02 0.08 0.01 0.00 -0.12 -0.05 0.01 0.01 0.00 21 1 0.13 -0.14 0.08 0.27 -0.34 0.04 -0.06 0.15 -0.32 22 1 -0.12 -0.16 0.12 -0.26 -0.36 0.09 -0.01 -0.11 0.32 23 1 -0.03 0.08 0.04 -0.03 0.14 0.06 -0.50 -0.02 0.00 43 44 45 A" A' A" Frequencies -- 1487.9137 1488.6150 1497.9523 Red. masses -- 1.0432 1.0472 1.0580 Frc consts -- 1.3607 1.3673 1.3987 IR Inten -- 0.0166 5.9120 0.0886 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 2 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 0.05 0.04 9 6 0.00 0.00 0.00 -0.05 -0.02 0.00 0.00 0.00 -0.03 10 1 0.00 0.00 -0.01 -0.14 -0.32 0.00 0.00 0.00 0.51 11 1 -0.01 0.00 0.00 0.47 0.23 0.40 0.28 -0.23 0.04 12 1 0.01 0.00 0.00 0.47 0.23 -0.40 -0.28 0.23 0.04 13 1 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 -0.05 0.04 14 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 15 1 0.50 0.02 0.00 -0.01 0.00 0.00 -0.02 0.17 -0.12 16 1 0.01 0.11 0.32 0.00 0.00 -0.01 -0.17 -0.25 -0.07 17 1 0.06 -0.15 -0.32 0.00 0.00 0.00 0.18 -0.24 -0.04 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 20 1 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 21 1 -0.06 0.15 -0.32 0.00 0.00 0.00 -0.18 0.24 -0.04 22 1 -0.01 -0.11 0.32 0.00 0.00 0.01 0.17 0.25 -0.07 23 1 -0.50 -0.02 0.00 -0.01 0.00 0.00 0.02 -0.17 -0.12 46 47 48 A" A' A" Frequencies -- 1511.8163 1524.9067 1627.0686 Red. masses -- 1.3009 1.7164 6.3275 Frc consts -- 1.7518 2.3516 9.8694 IR Inten -- 18.9779 80.3960 0.3999 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.03 2 6 0.00 0.07 0.02 0.00 -0.08 0.08 0.00 0.01 -0.25 3 6 0.00 0.00 -0.04 0.00 0.13 0.00 0.00 0.00 0.39 4 6 0.00 -0.07 0.02 0.00 -0.08 -0.08 0.00 -0.01 -0.25 5 6 0.00 0.05 0.02 0.00 -0.04 0.05 0.00 -0.13 0.19 6 6 0.00 0.00 -0.08 0.00 0.10 0.00 0.00 0.00 -0.30 7 6 0.00 -0.05 0.02 0.00 -0.04 -0.05 0.00 0.13 0.19 8 1 0.00 0.07 0.09 0.00 0.27 0.12 0.00 -0.32 -0.07 9 6 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 0.02 10 1 0.00 0.00 0.40 0.00 -0.03 0.00 0.00 0.00 0.13 11 1 0.23 -0.22 0.02 0.02 -0.01 0.02 0.09 -0.18 -0.01 12 1 -0.23 0.22 0.02 0.02 -0.01 -0.02 -0.09 0.18 -0.01 13 1 0.00 -0.07 0.09 0.00 0.27 -0.12 0.00 0.32 -0.07 14 6 0.00 -0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.03 15 1 0.02 -0.20 0.15 0.02 -0.28 0.23 -0.01 -0.06 0.07 16 1 0.18 0.28 0.06 0.18 0.29 0.08 0.00 0.00 -0.02 17 1 -0.19 0.26 0.02 -0.20 0.28 0.04 0.00 0.00 -0.01 18 7 0.00 0.00 0.02 0.00 -0.03 0.00 0.00 0.00 -0.07 19 1 0.01 0.06 -0.01 -0.02 -0.04 0.00 -0.06 -0.29 0.07 20 1 -0.01 -0.06 -0.01 -0.02 -0.04 0.00 0.06 0.29 0.07 21 1 0.19 -0.26 0.02 -0.20 0.28 -0.04 0.00 0.00 -0.01 22 1 -0.18 -0.28 0.06 0.18 0.29 -0.08 0.00 0.00 -0.02 23 1 -0.02 0.20 0.15 0.02 -0.28 -0.23 0.01 0.06 0.07 49 50 51 A' A' A" Frequencies -- 1645.6480 1664.7632 2995.9408 Red. masses -- 2.5284 1.4906 1.0458 Frc consts -- 4.0344 2.4340 5.5305 IR Inten -- 10.3040 64.8866 42.6482 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.02 -0.03 -0.02 2 6 0.00 0.14 0.00 0.00 0.08 0.00 0.00 0.00 0.00 3 6 0.01 -0.06 0.00 -0.02 -0.06 0.00 0.00 0.00 0.00 4 6 0.00 0.14 0.00 0.00 0.08 0.00 0.00 0.00 0.00 5 6 0.00 -0.17 0.07 0.00 -0.08 0.03 0.00 0.00 0.00 6 6 0.00 0.14 0.00 0.00 0.06 0.00 0.00 0.00 0.00 7 6 0.00 -0.17 -0.07 0.00 -0.08 -0.03 0.00 0.00 0.00 8 1 0.00 0.23 0.16 0.00 0.10 0.07 0.00 0.00 0.00 9 6 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.01 -0.05 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 11 1 0.02 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.02 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.23 -0.16 0.00 0.10 -0.07 0.00 0.00 0.00 14 6 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.02 0.03 -0.02 15 1 0.00 0.09 -0.07 0.00 0.01 -0.01 -0.01 0.13 0.14 16 1 -0.05 -0.09 0.01 -0.01 0.00 0.03 0.49 -0.33 0.06 17 1 0.05 -0.08 0.01 0.00 0.00 0.04 -0.26 -0.18 0.02 18 7 0.01 -0.07 0.00 -0.02 0.09 0.00 0.00 0.00 0.00 19 1 -0.16 0.43 -0.32 0.21 -0.51 0.40 0.00 0.00 0.00 20 1 -0.16 0.43 0.32 0.21 -0.51 -0.40 0.00 0.00 0.00 21 1 0.05 -0.08 -0.01 0.00 0.00 -0.04 0.26 0.18 0.02 22 1 -0.05 -0.09 -0.01 -0.01 0.00 -0.03 -0.49 0.33 0.06 23 1 0.00 0.09 0.07 0.00 0.01 0.01 0.01 -0.13 0.14 52 53 54 A' A' A" Frequencies -- 2996.8196 3012.8691 3039.1637 Red. masses -- 1.0459 1.0429 1.0940 Frc consts -- 5.5343 5.5779 5.9535 IR Inten -- 46.0336 46.1965 4.3857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.02 0.00 0.00 0.00 -0.06 -0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.03 0.05 0.00 0.00 0.00 0.00 10 1 0.02 -0.01 0.00 0.78 -0.27 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.01 -0.19 -0.14 0.32 0.00 0.00 0.00 12 1 -0.01 0.00 -0.01 -0.19 -0.14 -0.32 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 14 6 -0.02 0.03 -0.02 0.00 0.00 0.00 0.06 0.01 -0.01 15 1 -0.01 0.13 0.14 0.00 0.00 0.00 0.01 0.07 0.09 16 1 0.49 -0.33 0.06 -0.01 0.01 0.00 -0.28 0.20 -0.04 17 1 -0.26 -0.18 0.02 0.00 0.00 0.00 -0.48 -0.37 0.04 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.26 -0.18 -0.02 0.00 0.00 0.00 0.48 0.37 0.04 22 1 0.49 -0.33 -0.06 -0.01 0.01 0.00 0.28 -0.20 -0.04 23 1 -0.01 0.13 -0.14 0.00 0.00 0.00 -0.01 -0.07 0.09 55 56 57 A' A' A" Frequencies -- 3039.2978 3063.1723 3091.0984 Red. masses -- 1.0939 1.0917 1.1019 Frc consts -- 5.9537 6.0352 6.2033 IR Inten -- 39.0044 22.6044 16.9407 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.03 9 6 0.00 0.00 0.00 0.08 0.02 0.00 0.00 0.00 -0.09 10 1 0.00 0.00 0.00 -0.51 0.19 0.00 0.00 0.00 -0.02 11 1 0.00 0.00 0.00 -0.25 -0.22 0.49 -0.33 -0.26 0.56 12 1 0.00 0.00 0.00 -0.25 -0.22 -0.49 0.33 0.26 0.56 13 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.03 14 6 0.06 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.07 0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.28 0.20 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.48 -0.37 0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.48 -0.37 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.28 0.20 0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.07 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A" A' A" Frequencies -- 3101.1930 3101.4606 3142.4468 Red. masses -- 1.0959 1.0958 1.0890 Frc consts -- 6.2099 6.2101 6.3362 IR Inten -- 18.3619 10.3577 30.7895 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.04 0.00 -0.05 0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 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 0.03 -0.05 8 1 0.00 0.02 -0.04 0.00 -0.02 0.04 0.00 -0.35 0.61 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 -0.01 -0.01 0.03 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.03 13 1 0.00 -0.02 -0.04 0.00 -0.02 -0.04 0.00 0.35 0.61 14 6 0.00 -0.05 -0.04 0.00 -0.05 -0.04 0.00 0.00 0.00 15 1 -0.02 0.43 0.51 -0.02 0.43 0.51 0.00 0.03 0.04 16 1 -0.09 0.05 -0.02 -0.09 0.05 -0.02 0.00 0.00 0.00 17 1 0.15 0.10 -0.02 0.15 0.10 -0.02 0.01 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.15 -0.10 -0.02 0.15 0.10 0.02 -0.01 0.00 0.00 22 1 0.09 -0.05 -0.02 -0.09 0.05 0.02 0.00 0.00 0.00 23 1 0.02 -0.43 0.51 -0.02 0.43 -0.51 0.00 -0.03 0.04 61 62 63 A' A' A" Frequencies -- 3144.3809 3559.5526 3650.6904 Red. masses -- 1.0895 1.0475 1.0978 Frc consts -- 6.3467 7.8196 8.6200 IR Inten -- 11.6285 7.7346 16.9063 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.03 0.05 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 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.34 0.61 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 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.34 -0.61 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.03 -0.04 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 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.03 -0.05 0.00 0.00 0.00 0.08 19 1 0.00 0.00 0.00 -0.23 0.30 0.59 0.25 -0.31 -0.58 20 1 0.00 0.00 0.00 -0.23 0.30 -0.59 -0.25 0.31 -0.58 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.03 0.04 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 18 has atomic number 7 and mass 14.00307 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 135.10480 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1037.807736 1434.507430 2437.063710 X -0.004621 0.000000 0.999989 Y 0.999989 0.000000 0.004621 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08346 0.06038 0.03554 Rotational constants (GHZ): 1.73899 1.25809 0.74054 Zero-point vibrational energy 522689.1 (Joules/Mol) 124.92569 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 36.51 171.02 244.51 246.04 273.81 (Kelvin) 324.04 392.15 425.75 441.65 497.05 506.57 669.01 728.87 736.95 821.35 823.15 826.40 902.22 1087.85 1125.75 1254.97 1289.52 1329.19 1403.93 1471.58 1475.53 1485.23 1522.56 1526.84 1529.78 1672.47 1695.31 1831.26 1865.79 1903.19 1929.05 2034.66 2035.69 2037.88 2085.30 2118.93 2139.10 2140.77 2141.78 2155.22 2175.16 2194.00 2340.99 2367.72 2395.22 4310.49 4311.75 4334.84 4372.67 4372.87 4407.22 4447.40 4461.92 4462.30 4521.27 4524.06 5121.40 5252.52 Zero-point correction= 0.199082 (Hartree/Particle) Thermal correction to Energy= 0.209911 Thermal correction to Enthalpy= 0.210855 Thermal correction to Gibbs Free Energy= 0.162832 Sum of electronic and zero-point Energies= -405.479906 Sum of electronic and thermal Energies= -405.469076 Sum of electronic and thermal Enthalpies= -405.468132 Sum of electronic and thermal Free Energies= -405.516156 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 131.721 40.951 101.074 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.615 Rotational 0.889 2.981 29.674 Vibrational 129.944 34.989 30.785 Vibration 1 0.593 1.985 6.161 Vibration 2 0.609 1.934 3.119 Vibration 3 0.625 1.879 2.436 Vibration 4 0.626 1.878 2.424 Vibration 5 0.634 1.853 2.225 Vibration 6 0.650 1.803 1.917 Vibration 7 0.676 1.724 1.580 Vibration 8 0.690 1.681 1.440 Vibration 9 0.697 1.660 1.379 Vibration 10 0.724 1.584 1.187 Vibration 11 0.729 1.571 1.157 Vibration 12 0.822 1.328 0.752 Vibration 13 0.862 1.235 0.642 Vibration 14 0.867 1.223 0.628 Vibration 15 0.927 1.094 0.503 Vibration 16 0.928 1.092 0.500 Vibration 17 0.931 1.087 0.496 Q Log10(Q) Ln(Q) Total Bot 0.126696D-74 -74.897236 -172.457258 Total V=0 0.471870D+17 16.673822 38.392895 Vib (Bot) 0.301032D-88 -88.521387 -203.828025 Vib (Bot) 1 0.816072D+01 0.911729 2.099333 Vib (Bot) 2 0.171965D+01 0.235439 0.542119 Vib (Bot) 3 0.118587D+01 0.074038 0.170478 Vib (Bot) 4 0.117807D+01 0.071173 0.163881 Vib (Bot) 5 0.105155D+01 0.021828 0.050261 Vib (Bot) 6 0.876343D+00 -0.057326 -0.131998 Vib (Bot) 7 0.708140D+00 -0.149881 -0.345113 Vib (Bot) 8 0.644157D+00 -0.191009 -0.439813 Vib (Bot) 9 0.617093D+00 -0.209649 -0.482735 Vib (Bot) 10 0.535627D+00 -0.271137 -0.624317 Vib (Bot) 11 0.523314D+00 -0.281238 -0.647574 Vib (Bot) 12 0.364282D+00 -0.438562 -1.009827 Vib (Bot) 13 0.322525D+00 -0.491437 -1.131576 Vib (Bot) 14 0.317381D+00 -0.498420 -1.147654 Vib (Bot) 15 0.269368D+00 -0.569654 -1.311676 Vib (Bot) 16 0.268445D+00 -0.571145 -1.315111 Vib (Bot) 17 0.266792D+00 -0.573828 -1.321287 Vib (V=0) 0.112117D+04 3.049671 7.022127 Vib (V=0) 1 0.867602D+01 0.938321 2.160563 Vib (V=0) 2 0.229086D+01 0.359999 0.828928 Vib (V=0) 3 0.178697D+01 0.252117 0.580521 Vib (V=0) 4 0.177979D+01 0.250368 0.576494 Vib (V=0) 5 0.166437D+01 0.221249 0.509444 Vib (V=0) 6 0.150895D+01 0.178674 0.411413 Vib (V=0) 7 0.136687D+01 0.135727 0.312523 Vib (V=0) 8 0.131544D+01 0.119070 0.274169 Vib (V=0) 9 0.129423D+01 0.112012 0.257917 Vib (V=0) 10 0.123273D+01 0.090869 0.209233 Vib (V=0) 11 0.122378D+01 0.087703 0.201944 Vib (V=0) 12 0.111863D+01 0.048686 0.112103 Vib (V=0) 13 0.109500D+01 0.039413 0.090752 Vib (V=0) 14 0.109223D+01 0.038312 0.088217 Vib (V=0) 15 0.106794D+01 0.028548 0.065734 Vib (V=0) 16 0.106751D+01 0.028370 0.065325 Vib (V=0) 17 0.106673D+01 0.028053 0.064594 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.617250D+08 7.790461 17.938200 Rotational 0.681851D+06 5.833690 13.432567 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029699 0.000026183 0.000007603 2 6 -0.000006821 -0.000003167 0.000008985 3 6 0.000023797 0.000000677 -0.000013540 4 6 -0.000011197 -0.000003199 0.000001291 5 6 0.000028379 0.000007237 -0.000000644 6 6 -0.000008862 -0.000020970 0.000005128 7 6 0.000015031 0.000007140 -0.000024108 8 1 -0.000003838 0.000006332 0.000009316 9 6 -0.000001834 0.000274742 -0.000000089 10 1 0.000058362 -0.000070351 -0.000032909 11 1 -0.000022420 -0.000097612 0.000041251 12 1 -0.000046569 -0.000097787 -0.000001201 13 1 -0.000009991 0.000006287 -0.000001501 14 6 -0.000021806 0.000026240 0.000021479 15 1 0.000001047 -0.000006269 -0.000010150 16 1 0.000012915 -0.000013146 -0.000003350 17 1 0.000006942 -0.000008953 -0.000009413 18 7 -0.000003320 -0.000007902 0.000001921 19 1 -0.000004475 0.000001415 0.000004451 20 1 -0.000006118 0.000001403 0.000001563 21 1 0.000011671 -0.000008919 -0.000001101 22 1 0.000009526 -0.000013171 -0.000009307 23 1 0.000009282 -0.000006209 0.000004326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274742 RMS 0.000041142 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091921 RMS 0.000018256 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 --- 0.00004 0.00207 0.00213 0.00521 0.01511 Eigenvalues --- 0.01560 0.01625 0.01813 0.01848 0.01880 Eigenvalues --- 0.02091 0.02485 0.02550 0.02754 0.05730 Eigenvalues --- 0.05765 0.05784 0.05887 0.05900 0.05916 Eigenvalues --- 0.11789 0.11904 0.12009 0.12104 0.12575 Eigenvalues --- 0.13249 0.13828 0.14185 0.14419 0.14444 Eigenvalues --- 0.14569 0.14630 0.15660 0.18225 0.19260 Eigenvalues --- 0.19630 0.19756 0.20782 0.21938 0.22913 Eigenvalues --- 0.30243 0.30430 0.30942 0.32059 0.32079 Eigenvalues --- 0.32518 0.32970 0.33227 0.33262 0.33925 Eigenvalues --- 0.34132 0.34297 0.34311 0.35074 0.35192 Eigenvalues --- 0.37489 0.42166 0.44223 0.45894 0.46068 Eigenvalues --- 0.46634 0.47441 0.50090 Angle between quadratic step and forces= 55.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049828 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 6.66D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84746 0.00000 0.00000 -0.00001 -0.00001 2.84745 R2 2.06928 0.00000 0.00000 -0.00001 -0.00001 2.06928 R3 2.07296 0.00002 0.00000 0.00007 0.00007 2.07303 R4 2.06022 -0.00001 0.00000 -0.00004 -0.00004 2.06018 R5 2.65628 0.00000 0.00000 0.00001 0.00001 2.65628 R6 2.63106 0.00000 0.00000 -0.00002 -0.00002 2.63104 R7 2.65628 0.00000 0.00000 0.00001 0.00001 2.65628 R8 2.65398 -0.00002 0.00000 -0.00005 -0.00005 2.65393 R9 2.63106 0.00000 0.00000 -0.00002 -0.00002 2.63104 R10 2.84746 0.00000 0.00000 -0.00001 -0.00001 2.84745 R11 2.63253 0.00001 0.00000 0.00003 0.00003 2.63256 R12 2.05223 0.00000 0.00000 0.00000 0.00000 2.05223 R13 2.63253 0.00001 0.00000 0.00003 0.00003 2.63256 R14 2.85153 0.00001 0.00000 0.00006 0.00006 2.85160 R15 2.05223 0.00000 0.00000 0.00000 0.00000 2.05223 R16 2.06987 -0.00009 0.00000 -0.00036 -0.00036 2.06951 R17 2.06375 0.00004 0.00000 0.00016 0.00016 2.06390 R18 2.06375 0.00004 0.00000 0.00016 0.00016 2.06390 R19 2.06022 -0.00001 0.00000 -0.00004 -0.00004 2.06018 R20 2.07296 0.00002 0.00000 0.00007 0.00007 2.07303 R21 2.06928 0.00000 0.00000 -0.00001 -0.00001 2.06928 R22 1.90737 -0.00001 0.00000 -0.00001 -0.00001 1.90735 R23 1.90737 -0.00001 0.00000 -0.00001 -0.00001 1.90735 A1 1.94890 0.00000 0.00000 0.00002 0.00002 1.94892 A2 1.95544 0.00000 0.00000 -0.00003 -0.00003 1.95541 A3 1.93509 0.00000 0.00000 0.00003 0.00003 1.93512 A4 1.86957 -0.00001 0.00000 -0.00011 -0.00011 1.86947 A5 1.88080 0.00001 0.00000 0.00011 0.00011 1.88091 A6 1.87005 0.00000 0.00000 -0.00003 -0.00003 1.87002 A7 2.10021 -0.00001 0.00000 -0.00003 -0.00003 2.10018 A8 2.10689 0.00000 0.00000 0.00001 0.00001 2.10690 A9 2.07609 0.00000 0.00000 0.00002 0.00002 2.07611 A10 2.09309 0.00000 0.00000 -0.00003 -0.00003 2.09306 A11 2.09447 0.00000 0.00000 0.00001 0.00001 2.09448 A12 2.09447 0.00000 0.00000 0.00001 0.00001 2.09448 A13 2.07609 0.00000 0.00000 0.00002 0.00002 2.07611 A14 2.10021 -0.00001 0.00000 -0.00003 -0.00003 2.10018 A15 2.10689 0.00000 0.00000 0.00001 0.00001 2.10690 A16 2.13584 0.00000 0.00000 0.00000 0.00000 2.13584 A17 2.06672 0.00001 0.00000 0.00008 0.00008 2.06680 A18 2.08063 -0.00001 0.00000 -0.00009 -0.00009 2.08054 A19 2.04942 -0.00001 0.00000 -0.00002 -0.00002 2.04939 A20 2.11675 0.00000 0.00000 0.00001 0.00001 2.11676 A21 2.11675 0.00000 0.00000 0.00001 0.00001 2.11676 A22 2.13584 0.00000 0.00000 0.00000 0.00000 2.13584 A23 2.06672 0.00001 0.00000 0.00008 0.00008 2.06680 A24 2.08063 -0.00001 0.00000 -0.00009 -0.00009 2.08054 A25 1.94553 -0.00003 0.00000 0.00005 0.00005 1.94558 A26 1.94422 0.00002 0.00000 0.00000 0.00000 1.94422 A27 1.94422 0.00002 0.00000 0.00000 0.00000 1.94422 A28 1.87154 0.00004 0.00000 0.00062 0.00062 1.87216 A29 1.87154 0.00004 0.00000 0.00062 0.00062 1.87216 A30 1.88315 -0.00009 0.00000 -0.00129 -0.00129 1.88186 A31 1.93509 0.00000 0.00000 0.00003 0.00003 1.93512 A32 1.95544 0.00000 0.00000 -0.00003 -0.00003 1.95541 A33 1.94890 0.00000 0.00000 0.00002 0.00002 1.94892 A34 1.87005 0.00000 0.00000 -0.00003 -0.00003 1.87002 A35 1.88080 0.00001 0.00000 0.00011 0.00011 1.88091 A36 1.86957 -0.00001 0.00000 -0.00011 -0.00011 1.86947 A37 2.00743 0.00000 0.00000 -0.00001 -0.00001 2.00742 A38 2.00743 0.00000 0.00000 -0.00001 -0.00001 2.00742 A39 1.93882 0.00001 0.00000 0.00005 0.00005 1.93887 D1 -1.02176 0.00001 0.00000 0.00088 0.00088 -1.02088 D2 2.11759 0.00001 0.00000 0.00092 0.00092 2.11851 D3 1.07551 0.00000 0.00000 0.00074 0.00074 1.07624 D4 -2.06833 0.00000 0.00000 0.00078 0.00078 -2.06755 D5 -3.11935 0.00000 0.00000 0.00070 0.00070 -3.11865 D6 0.02000 0.00000 0.00000 0.00074 0.00074 0.02074 D7 3.13428 0.00000 0.00000 -0.00016 -0.00016 3.13412 D8 0.04455 0.00000 0.00000 -0.00014 -0.00014 0.04441 D9 -0.00511 0.00000 0.00000 -0.00020 -0.00020 -0.00531 D10 -3.09484 0.00000 0.00000 -0.00018 -0.00018 -3.09502 D11 -3.13512 0.00000 0.00000 -0.00011 -0.00011 -3.13523 D12 0.00656 0.00000 0.00000 -0.00013 -0.00013 0.00644 D13 0.00426 0.00000 0.00000 -0.00007 -0.00007 0.00419 D14 -3.13724 0.00000 0.00000 -0.00009 -0.00009 -3.13733 D15 0.00511 0.00000 0.00000 0.00020 0.00020 0.00531 D16 -3.13428 0.00000 0.00000 0.00016 0.00016 -3.13412 D17 3.09484 0.00000 0.00000 0.00018 0.00018 3.09502 D18 -0.04455 0.00000 0.00000 0.00014 0.00014 -0.04441 D19 -0.45365 0.00000 0.00000 0.00001 0.00001 -0.45364 D20 -2.73984 0.00000 0.00000 -0.00003 -0.00003 -2.73988 D21 2.73984 0.00000 0.00000 0.00003 0.00003 2.73988 D22 0.45365 0.00000 0.00000 -0.00001 -0.00001 0.45364 D23 -0.00426 0.00000 0.00000 0.00007 0.00007 -0.00419 D24 3.13724 0.00000 0.00000 0.00009 0.00009 3.13733 D25 3.13512 0.00000 0.00000 0.00011 0.00011 3.13523 D26 -0.00656 0.00000 0.00000 0.00013 0.00013 -0.00644 D27 3.11935 0.00000 0.00000 -0.00070 -0.00070 3.11865 D28 -1.07551 0.00000 0.00000 -0.00074 -0.00074 -1.07624 D29 1.02176 -0.00001 0.00000 -0.00088 -0.00088 1.02088 D30 -0.02000 0.00000 0.00000 -0.00074 -0.00074 -0.02074 D31 2.06833 0.00000 0.00000 -0.00078 -0.00078 2.06755 D32 -2.11759 -0.00001 0.00000 -0.00092 -0.00092 -2.11851 D33 0.00328 -0.00001 0.00000 -0.00033 -0.00033 0.00295 D34 -3.11375 0.00000 0.00000 -0.00009 -0.00009 -3.11385 D35 -3.13822 -0.00001 0.00000 -0.00035 -0.00035 -3.13857 D36 0.02793 0.00000 0.00000 -0.00011 -0.00011 0.02782 D37 -0.00328 0.00001 0.00000 0.00033 0.00033 -0.00295 D38 3.13822 0.00001 0.00000 0.00035 0.00035 3.13857 D39 3.11375 0.00000 0.00000 0.00009 0.00009 3.11385 D40 -0.02793 0.00000 0.00000 0.00011 0.00011 -0.02782 D41 1.55804 0.00000 0.00000 -0.00012 -0.00012 1.55792 D42 -2.63537 0.00004 0.00000 0.00070 0.00070 -2.63467 D43 -0.53173 -0.00005 0.00000 -0.00095 -0.00095 -0.53268 D44 -1.55804 0.00000 0.00000 0.00012 0.00012 -1.55792 D45 0.53173 0.00005 0.00000 0.00095 0.00095 0.53268 D46 2.63537 -0.00004 0.00000 -0.00070 -0.00070 2.63467 Item Value Threshold Converged? 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Job cpu time: 0 days 1 hours 15 minutes 1.1 seconds. File lengths (MBytes): RWF= 164 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Mon Aug 5 14:23:22 2019.